Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_chlorobenzene.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_wB97XD_opt_chlorobenzene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-119590.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= 119592. 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 18-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # wB97XD/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, so lvent=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=-58,75=-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=-58,75=-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 0.73884 -1.73008 2.59417 F -3.54839 -0.92783 1.7853 F -6.99577 -0.93666 -1.37453 O -0.81465 0.21452 -1.28443 N -2.08291 2.01008 0.69959 N 1.54557 -1.07191 0.25438 N -1.81813 2.72078 -0.42026 N -3.62129 3.5672 0.64137 N 8.59596 1.03815 -1.6655 C -1.50689 -0.23371 -0.14926 C -0.8835 -1.60065 0.26833 C -1.33495 0.80447 0.987 C -2.99646 -0.4313 -0.46697 C -0.80849 -2.56248 -0.9216 C 0.4784 -1.43514 0.89064 C -3.94246 -0.76612 0.49898 C -3.46951 -0.27778 -1.76986 C 2.6427 -0.99766 1.08485 C -5.28786 -0.94082 0.22816 C -4.81072 -0.44476 -2.09458 C -3.16641 2.52184 1.30636 C 2.39369 -1.31601 2.3911 C -5.70035 -0.77303 -1.08471 C 3.93486 -0.57702 0.51006 C -2.76696 3.64187 -0.40656 C 5.13271 -0.69865 1.22292 C 3.96453 -0.03932 -0.78157 C 6.33247 -0.28324 0.66825 C 5.16025 0.37737 -1.3451 C 6.35106 0.25949 -0.62106 C 7.59288 0.69025 -1.19986 H -1.54609 -2.02211 1.03078 H -0.27601 1.05863 1.06731 H -1.68699 0.41523 1.94165 H -0.13603 -2.16133 -1.68031 H -1.79818 -2.70476 -1.36232 H -0.43115 -3.53423 -0.5942 H -0.97797 1.16906 -1.37032 H -2.74965 -0.02791 -2.53969 H -5.987 -1.19648 1.01383 H -5.16802 -0.32339 -3.1098 H -3.57592 2.10512 2.21531 H 3.07529 -1.31819 3.22843 H -2.83714 4.39406 -1.17854 H 5.13671 -1.13427 2.21653 H 3.03482 0.04518 -1.33236 H 7.25817 -0.38156 1.224 H 5.17856 0.79594 -2.34514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7484 estimate D2E/DX2 ! ! R2 R(1,22) 1.7179 estimate D2E/DX2 ! ! R3 R(2,16) 1.355 estimate D2E/DX2 ! ! R4 R(3,23) 1.3375 estimate D2E/DX2 ! ! R5 R(4,10) 1.4031 estimate D2E/DX2 ! ! R6 R(4,38) 0.9722 estimate D2E/DX2 ! ! R7 R(5,7) 1.3525 estimate D2E/DX2 ! ! R8 R(5,12) 1.4476 estimate D2E/DX2 ! ! R9 R(5,21) 1.3432 estimate D2E/DX2 ! ! R10 R(6,15) 1.2945 estimate D2E/DX2 ! ! R11 R(6,18) 1.378 estimate D2E/DX2 ! ! R12 R(7,25) 1.3225 estimate D2E/DX2 ! ! R13 R(8,21) 1.3198 estimate D2E/DX2 ! ! R14 R(8,25) 1.3541 estimate D2E/DX2 ! ! R15 R(9,31) 1.1593 estimate D2E/DX2 ! ! R16 R(10,11) 1.5593 estimate D2E/DX2 ! ! R17 R(10,12) 1.5487 estimate D2E/DX2 ! ! R18 R(10,13) 1.5358 estimate D2E/DX2 ! ! R19 R(11,14) 1.5319 estimate D2E/DX2 ! ! R20 R(11,15) 1.5065 estimate D2E/DX2 ! ! R21 R(11,32) 1.0945 estimate D2E/DX2 ! ! R22 R(12,33) 1.092 estimate D2E/DX2 ! ! R23 R(12,34) 1.0894 estimate D2E/DX2 ! ! R24 R(13,16) 1.3929 estimate D2E/DX2 ! ! R25 R(13,17) 1.3946 estimate D2E/DX2 ! ! R26 R(14,35) 1.0903 estimate D2E/DX2 ! ! R27 R(14,36) 1.0927 estimate D2E/DX2 ! ! R28 R(14,37) 1.0926 estimate D2E/DX2 ! ! R29 R(16,19) 1.3835 estimate D2E/DX2 ! ! R30 R(17,20) 1.39 estimate D2E/DX2 ! ! R31 R(17,39) 1.0832 estimate D2E/DX2 ! ! R32 R(18,22) 1.3673 estimate D2E/DX2 ! ! R33 R(18,24) 1.4755 estimate D2E/DX2 ! ! R34 R(19,23) 1.3863 estimate D2E/DX2 ! ! R35 R(19,40) 1.0823 estimate D2E/DX2 ! ! R36 R(20,23) 1.3853 estimate D2E/DX2 ! ! R37 R(20,41) 1.0831 estimate D2E/DX2 ! ! R38 R(21,42) 1.0805 estimate D2E/DX2 ! ! R39 R(22,43) 1.0797 estimate D2E/DX2 ! ! R40 R(24,26) 1.3992 estimate D2E/DX2 ! ! R41 R(24,27) 1.3994 estimate D2E/DX2 ! ! R42 R(25,44) 1.0801 estimate D2E/DX2 ! ! R43 R(26,28) 1.3855 estimate D2E/DX2 ! ! R44 R(26,45) 1.0849 estimate D2E/DX2 ! ! R45 R(27,29) 1.386 estimate D2E/DX2 ! ! R46 R(27,46) 1.0839 estimate D2E/DX2 ! ! R47 R(28,30) 1.399 estimate D2E/DX2 ! ! R48 R(28,47) 1.0842 estimate D2E/DX2 ! ! R49 R(29,30) 1.3986 estimate D2E/DX2 ! ! R50 R(29,48) 1.0843 estimate D2E/DX2 ! ! R51 R(30,31) 1.4362 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.2926 estimate D2E/DX2 ! ! A2 A(10,4,38) 107.5925 estimate D2E/DX2 ! ! A3 A(7,5,12) 120.0577 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.3753 estimate D2E/DX2 ! ! A5 A(12,5,21) 130.1233 estimate D2E/DX2 ! ! A6 A(15,6,18) 112.0411 estimate D2E/DX2 ! ! A7 A(5,7,25) 102.5306 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.4834 estimate D2E/DX2 ! ! A9 A(4,10,11) 107.4252 estimate D2E/DX2 ! ! A10 A(4,10,12) 108.9448 estimate D2E/DX2 ! ! A11 A(4,10,13) 110.6244 estimate D2E/DX2 ! ! A12 A(11,10,12) 110.2901 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.2906 estimate D2E/DX2 ! ! A14 A(12,10,13) 110.2244 estimate D2E/DX2 ! ! A15 A(10,11,14) 111.2206 estimate D2E/DX2 ! ! A16 A(10,11,15) 112.07 estimate D2E/DX2 ! ! A17 A(10,11,32) 106.3851 estimate D2E/DX2 ! ! A18 A(14,11,15) 110.2178 estimate D2E/DX2 ! ! A19 A(14,11,32) 109.2061 estimate D2E/DX2 ! ! A20 A(15,11,32) 107.5671 estimate D2E/DX2 ! ! A21 A(5,12,10) 110.8091 estimate D2E/DX2 ! ! A22 A(5,12,33) 108.773 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.7337 estimate D2E/DX2 ! ! A24 A(10,12,33) 108.5211 estimate D2E/DX2 ! ! A25 A(10,12,34) 111.5639 estimate D2E/DX2 ! ! A26 A(33,12,34) 109.3954 estimate D2E/DX2 ! ! A27 A(10,13,16) 123.1053 estimate D2E/DX2 ! ! A28 A(10,13,17) 120.5365 estimate D2E/DX2 ! ! A29 A(16,13,17) 116.3581 estimate D2E/DX2 ! ! A30 A(11,14,35) 109.8599 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.5303 estimate D2E/DX2 ! ! A32 A(11,14,37) 110.033 estimate D2E/DX2 ! ! A33 A(35,14,36) 109.0181 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.8283 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.5327 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.7942 estimate D2E/DX2 ! ! A37 A(1,15,11) 121.24 estimate D2E/DX2 ! ! A38 A(6,15,11) 124.9658 estimate D2E/DX2 ! ! A39 A(2,16,13) 119.3082 estimate D2E/DX2 ! ! A40 A(2,16,19) 116.9738 estimate D2E/DX2 ! ! A41 A(13,16,19) 123.7169 estimate D2E/DX2 ! ! A42 A(13,17,20) 122.1623 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.6419 estimate D2E/DX2 ! ! A44 A(20,17,39) 120.1939 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.7207 estimate D2E/DX2 ! ! A46 A(6,18,24) 118.5447 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.7284 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.3515 estimate D2E/DX2 ! ! A49 A(16,19,40) 121.0588 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.5896 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.5426 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.5888 estimate D2E/DX2 ! ! A53 A(23,20,41) 119.8686 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.6216 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.6019 estimate D2E/DX2 ! ! A56 A(8,21,42) 126.7763 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.1496 estimate D2E/DX2 ! ! A58 A(1,22,43) 121.0619 estimate D2E/DX2 ! ! A59 A(18,22,43) 128.7839 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.5926 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.5395 estimate D2E/DX2 ! ! A62 A(19,23,20) 121.8679 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.7677 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.1876 estimate D2E/DX2 ! ! A65 A(26,24,27) 119.0445 estimate D2E/DX2 ! ! A66 A(7,25,8) 114.978 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.618 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.403 estimate D2E/DX2 ! ! A69 A(24,26,28) 120.7499 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.3081 estimate D2E/DX2 ! ! A71 A(28,26,45) 118.9364 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.6033 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.7374 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.6593 estimate D2E/DX2 ! ! A75 A(26,28,30) 119.7862 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.4612 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.7514 estimate D2E/DX2 ! ! A78 A(27,29,30) 119.9145 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.3742 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.7113 estimate D2E/DX2 ! ! A81 A(28,30,29) 119.8989 estimate D2E/DX2 ! ! A82 A(28,30,31) 119.9505 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.1503 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.9223 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 179.9581 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.3996 estimate D2E/DX2 ! ! D2 D(22,1,15,11) -179.5122 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.3694 estimate D2E/DX2 ! ! D4 D(15,1,22,43) 178.9117 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -161.2049 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -41.7327 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 79.5802 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 173.8613 estimate D2E/DX2 ! ! D9 D(21,5,7,25) 0.7541 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -59.434 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 59.7813 estimate D2E/DX2 ! ! D12 D(7,5,12,34) 178.267 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 112.0514 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -128.7333 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -10.2476 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -1.1213 estimate D2E/DX2 ! ! D17 D(7,5,21,42) 179.0132 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -173.3139 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 6.8206 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.3085 estimate D2E/DX2 ! ! D21 D(18,6,15,11) 179.5995 estimate D2E/DX2 ! ! D22 D(15,6,18,22) 0.0121 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.1423 estimate D2E/DX2 ! ! D24 D(5,7,25,8) -0.1713 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.4796 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 0.9386 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -179.2028 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.4716 estimate D2E/DX2 ! ! D29 D(21,8,25,44) 179.8844 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -50.9432 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 72.9379 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -169.7596 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -169.5518 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -45.6708 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 71.6318 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 69.1229 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -166.996 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -49.6935 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 71.0509 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -48.316 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -168.9116 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -171.2737 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 69.3594 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -51.2363 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -50.5056 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -169.8725 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 69.5318 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -174.6375 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 5.326 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 67.2808 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -112.7557 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -54.0843 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 125.8792 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 63.9319 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -56.4153 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -176.2702 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -60.9953 estimate D2E/DX2 ! ! D58 D(15,11,14,36) 178.6576 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 58.8026 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -178.9576 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 60.6953 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -59.1597 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 110.1921 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -69.7095 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -125.3679 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 54.7305 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -6.4008 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 173.6977 estimate D2E/DX2 ! ! D69 D(10,13,16,2) 0.0726 estimate D2E/DX2 ! ! D70 D(10,13,16,19) 179.6784 estimate D2E/DX2 ! ! D71 D(17,13,16,2) -179.8923 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.2865 estimate D2E/DX2 ! ! D73 D(10,13,17,20) -179.8124 estimate D2E/DX2 ! ! D74 D(10,13,17,39) 0.6811 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.1534 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.3531 estimate D2E/DX2 ! ! D77 D(2,16,19,23) 179.7992 estimate D2E/DX2 ! ! D78 D(2,16,19,40) -0.0888 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.1849 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.7031 estimate D2E/DX2 ! ! D81 D(13,17,20,23) 0.0688 estimate D2E/DX2 ! ! D82 D(13,17,20,41) -179.9911 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.563 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.4968 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.2877 estimate D2E/DX2 ! ! D86 D(6,18,22,43) -178.9224 estimate D2E/DX2 ! ! D87 D(24,18,22,1) 179.3609 estimate D2E/DX2 ! ! D88 D(24,18,22,43) 0.1508 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -168.7032 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 11.4267 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 12.2552 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -167.6149 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.9693 estimate D2E/DX2 ! ! D94 D(16,19,23,20) 0.059 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.1433 estimate D2E/DX2 ! ! D96 D(40,19,23,20) 179.9463 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.9101 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.1804 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0311 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.8784 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.2835 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 1.579 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.5867 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -178.5508 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.3671 estimate D2E/DX2 ! ! D106 D(18,24,27,46) -0.6168 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.5065 estimate D2E/DX2 ! ! D108 D(26,24,27,46) 179.5096 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.2607 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.8729 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 178.8885 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.7238 estimate D2E/DX2 ! ! D113 D(24,27,29,30) 0.1023 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.833 estimate D2E/DX2 ! ! D115 D(46,27,29,30) -179.914 estimate D2E/DX2 ! ! D116 D(46,27,29,48) 0.1506 estimate D2E/DX2 ! ! D117 D(26,28,30,29) -0.1518 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.9503 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.4632 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.3353 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.2305 estimate D2E/DX2 ! ! D122 D(27,29,30,31) -179.9714 estimate D2E/DX2 ! ! D123 D(48,29,30,28) -179.8337 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0356 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= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.738837 -1.730081 2.594168 2 9 0 -3.548389 -0.927829 1.785299 3 9 0 -6.995774 -0.936663 -1.374533 4 8 0 -0.814650 0.214517 -1.284425 5 7 0 -2.082905 2.010080 0.699587 6 7 0 1.545573 -1.071908 0.254378 7 7 0 -1.818132 2.720775 -0.420256 8 7 0 -3.621293 3.567196 0.641366 9 7 0 8.595955 1.038145 -1.665502 10 6 0 -1.506894 -0.233709 -0.149260 11 6 0 -0.883499 -1.600645 0.268333 12 6 0 -1.334947 0.804472 0.987004 13 6 0 -2.996459 -0.431297 -0.466968 14 6 0 -0.808489 -2.562484 -0.921601 15 6 0 0.478403 -1.435142 0.890638 16 6 0 -3.942460 -0.766117 0.498983 17 6 0 -3.469512 -0.277779 -1.769860 18 6 0 2.642701 -0.997658 1.084851 19 6 0 -5.287864 -0.940822 0.228164 20 6 0 -4.810715 -0.444762 -2.094583 21 6 0 -3.166413 2.521839 1.306358 22 6 0 2.393687 -1.316009 2.391099 23 6 0 -5.700352 -0.773031 -1.084711 24 6 0 3.934862 -0.577017 0.510061 25 6 0 -2.766960 3.641874 -0.406561 26 6 0 5.132711 -0.698648 1.222917 27 6 0 3.964526 -0.039323 -0.781568 28 6 0 6.332467 -0.283236 0.668252 29 6 0 5.160250 0.377372 -1.345103 30 6 0 6.351061 0.259489 -0.621059 31 6 0 7.592878 0.690246 -1.199857 32 1 0 -1.546094 -2.022115 1.030784 33 1 0 -0.276013 1.058627 1.067314 34 1 0 -1.686985 0.415228 1.941654 35 1 0 -0.136033 -2.161334 -1.680309 36 1 0 -1.798183 -2.704763 -1.362318 37 1 0 -0.431153 -3.534226 -0.594202 38 1 0 -0.977968 1.169056 -1.370320 39 1 0 -2.749650 -0.027907 -2.539686 40 1 0 -5.987001 -1.196479 1.013829 41 1 0 -5.168016 -0.323392 -3.109800 42 1 0 -3.575919 2.105116 2.215308 43 1 0 3.075285 -1.318188 3.228429 44 1 0 -2.837137 4.394058 -1.178544 45 1 0 5.136708 -1.134267 2.216527 46 1 0 3.034824 0.045175 -1.332363 47 1 0 7.258170 -0.381559 1.224000 48 1 0 5.178560 0.795941 -2.345141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436010 0.000000 3 F 8.729508 4.676439 0.000000 4 O 4.608499 4.266320 6.288054 0.000000 5 N 5.053758 3.457994 6.092746 2.961219 0.000000 6 N 2.560983 5.320989 8.696335 3.097331 4.781497 7 N 5.952727 4.601149 6.410575 2.834624 1.352494 8 N 7.133394 4.638874 5.977936 4.777695 2.189666 9 N 9.356397 12.777252 15.718987 9.454262 10.980727 10 C 3.848225 2.896899 5.667737 1.403107 2.467168 11 C 2.838703 3.139348 6.363944 2.389688 3.829085 12 C 3.647947 2.921894 6.376000 2.403777 1.447598 13 C 5.000983 2.371472 4.132020 2.417768 2.855828 14 C 3.930362 4.184072 6.413341 2.800610 5.016047 15 C 1.748379 4.156060 7.825778 3.020639 4.297250 16 C 5.218579 1.355010 3.586346 3.731673 3.347455 17 C 6.234110 3.614961 3.609008 2.743409 3.640762 18 C 2.537554 6.230979 9.947487 4.363039 5.614826 19 C 6.522425 2.334654 2.342138 4.861314 4.381989 20 C 7.377937 4.108565 2.352641 4.130320 4.612438 21 C 5.915087 3.503641 5.814845 4.191262 1.343152 22 C 1.717912 5.985478 10.123530 5.113259 5.827860 23 C 7.477516 3.590524 1.337494 4.988509 4.900546 24 C 3.985930 7.599233 11.097740 5.138538 6.553054 25 C 7.081870 5.128067 6.307364 4.040908 2.086683 26 C 4.717024 8.702315 12.405787 6.518569 7.725037 27 C 4.965816 7.988876 11.012947 4.812258 6.554792 28 C 6.090255 9.964668 13.499702 7.425765 8.722314 29 C 6.285547 9.345767 12.226875 5.977427 7.701285 30 C 6.767062 10.256676 13.421494 7.196492 8.714382 31 C 8.199420 11.647195 14.680126 8.421401 9.948398 32 H 2.783947 2.403319 6.054979 3.301170 4.081232 33 H 3.337379 3.894863 7.422869 2.556038 2.074932 34 H 3.303443 2.300668 6.403745 3.347960 2.059863 35 H 4.384351 5.017584 6.974910 2.502381 5.182172 36 H 4.800027 4.015994 5.490107 3.081493 5.153859 37 H 3.845714 4.708767 7.102851 3.830999 5.928027 38 H 5.202843 4.578419 6.375583 0.972212 2.492533 39 H 6.436101 4.489247 4.495886 2.319197 3.884692 40 H 6.929581 2.571802 2.605648 5.833189 5.061890 41 H 8.330963 5.191390 2.593830 4.751119 5.429036 42 H 5.785274 3.063400 5.816768 4.842221 2.129679 43 H 2.455796 6.790292 11.079668 6.151961 6.639227 44 H 8.032809 6.132921 6.763820 4.644376 3.127234 45 H 4.454085 8.698246 12.654323 7.035236 8.019404 46 H 4.882698 7.348826 10.078625 3.853495 5.846437 47 H 6.796880 10.834906 14.499498 8.474546 9.656636 48 H 7.105540 9.807729 12.335250 6.114061 7.967018 6 7 8 9 10 6 N 0.000000 7 N 5.114107 0.000000 8 N 6.954678 2.257180 0.000000 9 N 7.605666 10.622386 12.687746 0.000000 10 C 3.191090 2.983167 4.420707 10.294861 0.000000 11 C 2.485990 4.474636 5.860141 10.028109 1.559333 12 C 3.514959 2.426122 3.602706 10.281693 1.548703 13 C 4.643358 3.365441 4.196042 11.746481 1.535833 14 C 3.024294 5.402180 6.922984 10.097598 2.550975 15 C 1.294456 4.925867 6.472482 8.862598 2.542879 16 C 5.501986 4.185234 4.347531 12.851156 2.575977 17 C 5.466192 3.679648 4.541022 12.137464 2.545615 18 C 1.378002 5.999260 7.763517 6.866598 4.396110 19 C 6.834744 5.085940 4.823942 14.151421 3.864996 20 C 6.805390 4.666856 4.999595 13.495256 3.839799 21 C 6.018679 2.199689 1.319811 12.222381 3.530704 22 C 2.311809 6.476014 7.942748 7.776000 4.779051 23 C 7.374681 5.264961 5.112670 14.422277 4.330246 24 C 2.453364 6.696108 8.619003 5.391439 5.492292 25 C 6.422968 1.322454 1.354110 11.725194 4.083395 26 C 3.734294 7.918756 9.755420 4.832543 6.795836 27 C 2.826791 6.417774 8.519177 4.836570 5.511264 28 C 4.869050 8.754496 10.672576 3.509392 7.882028 29 C 4.210064 7.419211 9.551782 3.513310 6.801049 30 C 5.062778 8.534282 10.582178 2.595518 7.887541 31 C 6.464510 9.659086 11.722823 1.159320 9.206699 32 H 3.326275 4.967346 5.974822 10.931437 2.142997 33 H 2.918599 2.711776 4.203005 9.283346 2.159920 34 H 3.938008 3.303236 3.920102 10.915056 2.196696 35 H 2.785258 5.315278 7.096004 9.299704 2.817642 36 H 4.057170 5.506754 6.831980 11.051669 2.768116 37 H 3.269640 6.409291 7.882501 10.175605 3.499801 38 H 3.745640 2.004078 4.096965 9.579367 1.933520 39 H 5.229309 3.593739 4.878895 11.429060 2.702024 40 H 7.571787 5.897537 5.331782 14.994498 4.727691 41 H 7.546539 5.265199 5.621412 13.906354 4.709210 42 H 6.337855 3.227235 2.148728 12.820048 3.916905 43 H 3.353454 7.319266 8.683549 7.744718 5.794932 44 H 7.151098 2.100773 2.147248 11.925388 4.923941 45 H 4.092697 8.377576 10.064168 5.635238 7.109529 46 H 2.446117 5.616223 7.784866 5.658900 4.701565 47 H 5.835282 9.731768 11.588565 3.486323 8.873221 48 H 4.841999 7.507587 9.697241 3.492730 7.111777 11 12 13 14 15 11 C 0.000000 12 C 2.550467 0.000000 13 C 2.524409 2.530174 0.000000 14 C 1.531895 3.905934 3.088019 0.000000 15 C 1.506463 2.883296 3.863349 2.492228 0.000000 16 C 3.179132 3.082862 1.392869 3.881593 4.488320 17 C 3.548474 3.650744 1.394588 3.608388 4.899364 18 C 3.669384 4.367943 5.876141 4.287802 2.216596 19 C 4.453696 4.387191 2.448134 4.900668 5.825209 20 C 4.726781 4.810169 2.437383 4.677440 6.153630 21 C 4.825357 2.530929 3.448852 6.031082 5.395851 22 C 3.914984 4.513384 6.164814 4.773009 2.435957 23 C 5.071267 5.083038 2.794535 5.211437 6.520537 24 C 4.931820 5.468718 7.001359 5.337707 3.581665 25 C 5.611320 3.470380 4.080079 6.526479 6.163700 26 C 6.157890 6.644217 8.307261 6.585643 4.723920 27 C 5.200324 5.650155 6.979107 5.400706 4.110674 28 C 7.346133 7.750739 9.398910 7.662627 5.970461 29 C 6.560688 6.914385 8.243602 6.666930 5.495765 30 C 7.522631 7.871315 9.374276 7.701494 6.296437 31 C 8.902400 9.192468 10.673755 9.013359 7.713832 32 H 1.094532 2.834800 2.622503 2.155891 2.112526 33 H 2.842382 1.091964 3.460451 4.165544 2.611368 34 H 2.740317 1.089403 2.869283 4.223358 3.036019 35 H 2.161084 4.165088 3.556299 1.090301 2.741287 36 H 2.171347 4.248368 2.721427 1.092689 3.445373 37 H 2.165022 4.705460 4.028046 1.092637 2.727306 38 H 3.219527 2.411915 2.729740 3.762242 3.743634 39 H 3.720349 3.889959 2.125982 3.579160 4.916072 40 H 5.173475 5.064201 3.423683 5.694633 6.470980 41 H 5.603592 5.722613 3.422260 5.367236 7.008676 42 H 4.977198 2.867466 3.736813 6.267803 5.543077 43 H 4.951154 5.383291 7.163003 5.818481 3.496104 44 H 6.468896 4.453235 4.880141 7.250856 7.018112 45 H 6.344751 6.866786 8.593237 6.872628 4.852660 46 H 4.541388 5.005087 6.111654 4.662581 3.697075 47 H 8.287716 8.677816 10.393232 8.627342 6.869236 48 H 7.022993 7.316354 8.477298 7.010723 6.126946 16 17 18 19 20 16 C 0.000000 17 C 2.368502 0.000000 18 C 6.615225 6.784302 0.000000 19 C 1.383465 2.781749 7.976904 0.000000 20 C 2.753856 1.390019 8.122063 2.422581 0.000000 21 C 3.473436 4.170473 6.795714 4.201557 4.803212 22 C 6.635453 7.264200 1.367347 7.989072 8.531344 23 C 2.366077 2.385655 8.623456 1.386341 1.385300 24 C 7.879599 7.753215 1.475467 9.234202 9.126159 25 C 4.651042 4.209019 7.281071 5.268675 4.871031 26 C 9.104250 9.117680 2.511696 10.470748 10.485322 27 C 8.042914 7.503233 2.479747 9.350881 8.882187 28 C 10.287660 10.100654 3.781313 11.647240 11.481718 29 C 9.357753 8.665012 3.759446 10.647812 10.032834 30 C 10.404948 9.902124 4.271122 11.731432 11.280624 31 C 11.750365 11.119283 5.707290 13.061897 12.487510 32 H 2.757338 3.819143 4.312591 3.976712 4.786827 33 H 4.134673 4.475933 3.570365 5.460826 5.728987 34 H 2.926439 4.175284 4.634279 4.212036 5.175759 35 H 4.602698 3.829867 4.089207 5.627902 4.997089 36 H 3.438126 2.974842 5.350168 4.221255 3.836556 37 H 4.602908 4.606327 4.324578 5.566837 5.565653 38 H 4.003424 2.908738 4.881778 5.057859 4.221246 39 H 3.346828 1.083176 6.569257 3.864833 2.149389 40 H 2.151842 3.864024 8.632284 1.082323 3.407485 41 H 3.836836 2.163894 8.891402 3.396702 1.083079 42 H 3.365130 4.644467 7.041049 4.019606 5.157689 43 H 7.550060 8.300585 2.210157 8.893045 9.554388 44 H 5.537440 4.751380 8.013874 6.037039 5.305499 45 H 9.247529 9.523228 2.742157 10.614269 10.863347 46 H 7.259099 6.527028 2.661613 8.524938 7.897690 47 H 11.230657 11.138094 4.658486 12.597914 12.516987 48 H 9.681016 8.733440 4.627356 10.917155 10.069148 21 22 23 24 25 21 C 0.000000 22 C 6.842547 0.000000 23 C 4.795230 8.825506 0.000000 24 C 7.788781 2.541581 9.768268 0.000000 25 C 2.085218 7.683735 5.343787 7.972055 0.000000 26 C 8.902469 3.041058 11.076368 1.399214 9.159702 27 C 7.859343 3.763413 9.697427 1.399393 7.681455 28 C 9.924936 4.421404 12.169696 2.420711 9.968013 29 C 8.997905 4.947789 10.924464 2.419518 8.624297 30 C 9.970731 5.216905 12.104447 2.795924 9.727530 31 C 11.198133 6.629601 13.374020 4.232122 10.801281 32 H 4.832069 4.227401 4.826323 5.692130 5.969694 33 H 3.248468 3.810328 6.116342 4.551629 3.879470 34 H 2.651437 4.455454 5.165071 5.885505 4.134211 35 H 6.327361 4.867281 5.765741 4.886713 6.497802 36 H 6.025882 5.795563 4.362978 6.395382 6.490901 37 H 6.911563 4.670356 5.969025 5.387631 7.549014 38 H 3.712670 5.629554 5.114116 5.542608 3.200649 39 H 4.633244 7.240564 3.373248 7.367848 4.244740 40 H 4.676236 8.493944 2.159941 9.953938 5.982962 41 H 5.621762 9.403432 2.141621 9.799495 5.366182 42 H 1.080529 6.882674 4.866937 8.155583 3.144875 43 H 7.576210 1.079677 9.793476 2.945799 8.482169 44 H 3.128636 8.526942 5.908097 8.568719 1.080122 45 H 9.117968 2.754573 11.334484 2.160321 9.600004 46 H 7.179976 4.015974 8.776907 2.142829 6.888690 47 H 10.821665 5.089058 13.168397 3.404745 10.924741 48 H 9.270962 5.886240 11.063502 3.403524 8.659602 26 27 28 29 30 26 C 0.000000 27 C 2.411913 0.000000 28 C 1.385509 2.787224 0.000000 29 C 2.784476 1.385988 2.421589 0.000000 30 C 2.408869 2.410519 1.399006 1.398630 0.000000 31 C 3.721731 3.724537 2.454819 2.456963 1.436199 32 H 6.811381 6.130499 8.076314 7.508490 8.384471 33 H 5.689158 4.754580 6.755135 5.986386 6.885298 34 H 6.947342 6.289844 8.149909 7.595316 8.438124 35 H 6.190948 4.703749 7.133336 5.882857 7.004626 36 H 7.664544 6.375787 8.723215 7.610496 8.703243 37 H 6.503769 5.618847 7.609815 6.865001 7.771192 38 H 6.895911 5.122017 7.727056 6.189113 7.423164 39 H 8.760062 6.940552 9.635399 8.009856 9.305196 40 H 11.132814 10.178180 12.358104 11.502294 12.530781 41 H 11.181155 9.428928 12.105222 10.501348 11.799268 42 H 9.202509 8.392747 10.308915 9.590739 10.487910 43 H 2.939202 4.301897 4.270230 5.304639 5.295123 44 H 9.758132 8.128658 10.457981 8.950961 10.091008 45 H 1.084915 3.400219 2.133366 3.869214 3.386606 46 H 3.388784 1.083910 3.871016 2.151268 3.398428 47 H 2.148982 3.871372 1.084181 3.402578 2.153609 48 H 3.868712 2.148559 3.402449 1.084256 2.152905 31 32 33 34 35 31 C 0.000000 32 H 9.790479 0.000000 33 H 8.197269 3.332478 0.000000 34 H 9.801050 2.605796 1.780246 0.000000 35 H 8.252176 3.059032 4.235230 4.707732 0.000000 36 H 9.987217 2.501299 4.731091 4.545651 1.777407 37 H 9.088347 2.483979 4.886615 4.858587 1.775262 38 H 8.585902 4.033812 2.539093 3.469890 3.449122 39 H 10.453649 4.263059 4.506649 4.626882 3.481527 40 H 13.887881 4.517036 6.140338 4.684933 6.513306 41 H 12.942788 5.757466 6.579510 6.179023 5.544576 42 H 11.764660 4.749455 3.647247 2.549251 6.723931 43 H 6.637181 5.165491 4.642291 5.228741 5.926143 44 H 11.068148 6.907619 4.767424 5.185516 7.107805 45 H 4.586207 6.845006 5.952060 7.002805 6.636414 46 H 4.605381 5.553644 4.212740 5.757743 3.878670 47 H 2.671306 8.957892 7.672197 9.009201 8.141059 48 H 2.674281 8.034879 6.439427 8.102917 6.118200 36 37 38 39 40 36 H 0.000000 37 H 1.773917 0.000000 38 H 3.959708 4.798148 0.000000 39 H 3.075231 4.631912 2.437005 0.000000 40 H 5.046503 6.238451 6.030782 4.947067 0.000000 41 H 4.481115 6.251045 4.775950 2.502166 4.293872 42 H 6.252575 7.041667 4.525736 5.276597 4.261150 43 H 6.837268 5.640784 6.615416 8.298545 9.329753 44 H 7.176800 8.305896 3.727456 4.627541 6.781021 45 H 7.960358 6.682894 7.453860 9.275788 11.188711 46 H 5.560667 5.036863 4.167379 5.909578 9.404236 47 H 9.700714 8.507106 8.773191 10.697984 13.271881 48 H 7.867389 7.299658 6.244384 7.973273 11.828870 41 42 43 44 45 41 H 0.000000 42 H 6.065410 0.000000 43 H 10.445802 7.548771 0.000000 44 H 5.605094 4.159722 9.327802 0.000000 45 H 11.628182 9.295347 2.303744 10.279644 0.000000 46 H 8.401292 7.780183 4.760380 7.308650 4.289944 47 H 13.160369 11.159916 4.731970 11.423395 2.460138 48 H 10.435001 9.957537 6.321233 8.863340 4.953410 46 47 48 46 H 0.000000 47 H 4.955174 0.000000 48 H 2.486961 4.295352 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2831172 0.0631166 0.0600435 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3106.7180867044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3106.6758594227 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.72D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2492 967. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1507 415. Error on total polarization charges = 0.00882 SCF Done: E(RwB97XD) = -1794.99257267 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09012 -24.85823 -24.84784 -19.27864 -14.55711 Alpha occ. eigenvalues -- -14.49470 -14.46316 -14.46223 -14.45649 -10.40546 Alpha occ. eigenvalues -- -10.40141 -10.38925 -10.37977 -10.37857 -10.35965 Alpha occ. eigenvalues -- -10.35813 -10.35255 -10.35242 -10.35207 -10.34330 Alpha occ. eigenvalues -- -10.33726 -10.33210 -10.33045 -10.32920 -10.32535 Alpha occ. eigenvalues -- -10.32275 -10.32271 -10.32121 -10.31778 -10.31550 Alpha occ. eigenvalues -- -10.29237 -8.10968 -6.05873 -6.05508 -6.05205 Alpha occ. eigenvalues -- -1.34404 -1.33892 -1.20303 -1.14539 -1.08429 Alpha occ. eigenvalues -- -1.02193 -1.01725 -0.98528 -0.98403 -0.95926 Alpha occ. eigenvalues -- -0.93028 -0.91207 -0.90201 -0.87530 -0.86851 Alpha occ. eigenvalues -- -0.86772 -0.84761 -0.83076 -0.77340 -0.75567 Alpha occ. eigenvalues -- -0.73826 -0.73706 -0.73520 -0.72427 -0.70461 Alpha occ. eigenvalues -- -0.69780 -0.68477 -0.66231 -0.65511 -0.64232 Alpha occ. eigenvalues -- -0.63671 -0.63252 -0.61476 -0.61139 -0.59233 Alpha occ. eigenvalues -- -0.58790 -0.57907 -0.57060 -0.56672 -0.56192 Alpha occ. eigenvalues -- -0.55704 -0.54903 -0.54116 -0.53834 -0.53228 Alpha occ. eigenvalues -- -0.52742 -0.52495 -0.52303 -0.51988 -0.51330 Alpha occ. eigenvalues -- -0.50339 -0.49448 -0.49059 -0.48067 -0.47720 Alpha occ. eigenvalues -- -0.46481 -0.46277 -0.45851 -0.45361 -0.45116 Alpha occ. eigenvalues -- -0.44943 -0.44660 -0.44379 -0.44010 -0.43322 Alpha occ. eigenvalues -- -0.42129 -0.41358 -0.38879 -0.38030 -0.37881 Alpha occ. eigenvalues -- -0.37626 -0.36427 -0.35891 -0.35462 -0.34967 Alpha occ. eigenvalues -- -0.34266 -0.32752 -0.30388 Alpha virt. eigenvalues -- -0.00114 0.03687 0.05043 0.05286 0.06146 Alpha virt. eigenvalues -- 0.06791 0.08205 0.10720 0.11041 0.11709 Alpha virt. eigenvalues -- 0.15476 0.16063 0.17278 0.18045 0.18200 Alpha virt. eigenvalues -- 0.19650 0.20053 0.20495 0.21032 0.22108 Alpha virt. eigenvalues -- 0.22188 0.22723 0.22859 0.23229 0.24191 Alpha virt. eigenvalues -- 0.24632 0.24800 0.25010 0.25803 0.26066 Alpha virt. eigenvalues -- 0.26447 0.27161 0.27754 0.28242 0.28693 Alpha virt. eigenvalues -- 0.29184 0.29581 0.29845 0.31060 0.32079 Alpha virt. eigenvalues -- 0.32737 0.32899 0.33451 0.34494 0.34895 Alpha virt. eigenvalues -- 0.36462 0.37447 0.37890 0.37928 0.39701 Alpha virt. eigenvalues -- 0.40428 0.41000 0.42047 0.42944 0.44364 Alpha virt. eigenvalues -- 0.45258 0.45661 0.46452 0.47886 0.47996 Alpha virt. eigenvalues -- 0.51037 0.51477 0.51834 0.52942 0.56024 Alpha virt. eigenvalues -- 0.56287 0.57573 0.57795 0.58515 0.59504 Alpha virt. eigenvalues -- 0.59571 0.59820 0.60272 0.60835 0.61860 Alpha virt. eigenvalues -- 0.61956 0.62523 0.62686 0.62863 0.64000 Alpha virt. eigenvalues -- 0.64286 0.65052 0.65325 0.66027 0.66132 Alpha virt. eigenvalues -- 0.66312 0.66674 0.67168 0.67465 0.67924 Alpha virt. eigenvalues -- 0.68781 0.68912 0.69678 0.69890 0.70836 Alpha virt. eigenvalues -- 0.71355 0.72633 0.72999 0.73358 0.73497 Alpha virt. eigenvalues -- 0.73826 0.74251 0.74355 0.74650 0.75769 Alpha virt. eigenvalues -- 0.76490 0.77791 0.78768 0.79598 0.80428 Alpha virt. eigenvalues -- 0.80534 0.81513 0.82429 0.82762 0.83811 Alpha virt. eigenvalues -- 0.84576 0.85184 0.86109 0.86461 0.86853 Alpha virt. eigenvalues -- 0.87067 0.87599 0.87880 0.88633 0.89126 Alpha virt. eigenvalues -- 0.89518 0.90378 0.90597 0.91080 0.91636 Alpha virt. eigenvalues -- 0.91955 0.92270 0.92347 0.93621 0.94176 Alpha virt. eigenvalues -- 0.94808 0.94990 0.95921 0.96196 0.96216 Alpha virt. eigenvalues -- 0.96960 0.97372 0.98001 0.98560 0.99261 Alpha virt. eigenvalues -- 1.00243 1.01317 1.01679 1.02869 1.03597 Alpha virt. eigenvalues -- 1.03706 1.04556 1.06048 1.06263 1.06832 Alpha virt. eigenvalues -- 1.07440 1.07859 1.08346 1.09840 1.10460 Alpha virt. eigenvalues -- 1.11916 1.12540 1.13043 1.15212 1.16649 Alpha virt. eigenvalues -- 1.17867 1.19436 1.20314 1.21272 1.21804 Alpha virt. eigenvalues -- 1.23166 1.23569 1.24664 1.24845 1.25836 Alpha virt. eigenvalues -- 1.26899 1.27564 1.29140 1.29787 1.30187 Alpha virt. eigenvalues -- 1.31031 1.31121 1.32079 1.33650 1.35022 Alpha virt. eigenvalues -- 1.35844 1.36834 1.37315 1.39069 1.39444 Alpha virt. eigenvalues -- 1.40136 1.40889 1.42666 1.43392 1.44098 Alpha virt. eigenvalues -- 1.44771 1.45181 1.45416 1.46025 1.46271 Alpha virt. eigenvalues -- 1.46562 1.47108 1.47676 1.48200 1.49464 Alpha virt. eigenvalues -- 1.51006 1.51275 1.51664 1.52617 1.53458 Alpha virt. eigenvalues -- 1.54148 1.55704 1.56504 1.57228 1.58358 Alpha virt. eigenvalues -- 1.59935 1.60035 1.60225 1.61482 1.62494 Alpha virt. eigenvalues -- 1.65181 1.67157 1.68637 1.70773 1.71239 Alpha virt. eigenvalues -- 1.72651 1.73856 1.75721 1.76849 1.78513 Alpha virt. eigenvalues -- 1.80269 1.81347 1.83070 1.83518 1.83662 Alpha virt. eigenvalues -- 1.84611 1.85210 1.85569 1.86701 1.87807 Alpha virt. eigenvalues -- 1.88445 1.88788 1.89212 1.89776 1.90159 Alpha virt. eigenvalues -- 1.90354 1.91388 1.93076 1.93802 1.94427 Alpha virt. eigenvalues -- 1.95434 1.96732 1.97167 1.98282 1.99675 Alpha virt. eigenvalues -- 1.99988 2.00668 2.00957 2.01503 2.01662 Alpha virt. eigenvalues -- 2.02063 2.02400 2.03469 2.04154 2.04928 Alpha virt. eigenvalues -- 2.05067 2.06004 2.06463 2.06918 2.08288 Alpha virt. eigenvalues -- 2.09096 2.09310 2.10410 2.12164 2.13521 Alpha virt. eigenvalues -- 2.13800 2.14504 2.14783 2.15076 2.16561 Alpha virt. eigenvalues -- 2.17258 2.17919 2.18767 2.19215 2.20182 Alpha virt. eigenvalues -- 2.20696 2.21291 2.23153 2.23720 2.24524 Alpha virt. eigenvalues -- 2.26303 2.27025 2.29184 2.30142 2.30968 Alpha virt. eigenvalues -- 2.31983 2.32831 2.33099 2.33835 2.34365 Alpha virt. eigenvalues -- 2.35531 2.35804 2.36293 2.36911 2.37702 Alpha virt. eigenvalues -- 2.38402 2.39263 2.39597 2.41091 2.41517 Alpha virt. eigenvalues -- 2.43465 2.43786 2.44027 2.45518 2.46141 Alpha virt. eigenvalues -- 2.47345 2.48315 2.48490 2.49381 2.49795 Alpha virt. eigenvalues -- 2.50691 2.52513 2.53650 2.54125 2.54947 Alpha virt. eigenvalues -- 2.56218 2.57223 2.57413 2.58253 2.58739 Alpha virt. eigenvalues -- 2.59149 2.60858 2.61883 2.62330 2.63978 Alpha virt. eigenvalues -- 2.64804 2.65627 2.66267 2.66478 2.66999 Alpha virt. eigenvalues -- 2.67296 2.67910 2.68447 2.69614 2.70071 Alpha virt. eigenvalues -- 2.70354 2.72509 2.73190 2.74402 2.74476 Alpha virt. eigenvalues -- 2.75530 2.77086 2.77623 2.78072 2.78429 Alpha virt. eigenvalues -- 2.80368 2.81605 2.83161 2.84087 2.84645 Alpha virt. eigenvalues -- 2.85482 2.86639 2.87965 2.88631 2.90701 Alpha virt. eigenvalues -- 2.91686 2.91990 2.92910 2.94792 2.97339 Alpha virt. eigenvalues -- 2.98237 2.99966 3.00094 3.02001 3.03411 Alpha virt. eigenvalues -- 3.05743 3.06443 3.10324 3.13378 3.13839 Alpha virt. eigenvalues -- 3.14414 3.15583 3.17677 3.19058 3.21417 Alpha virt. eigenvalues -- 3.22389 3.26538 3.27851 3.28068 3.28527 Alpha virt. eigenvalues -- 3.32789 3.34186 3.35007 3.39465 3.40613 Alpha virt. eigenvalues -- 3.44594 3.44995 3.47573 3.48891 3.54710 Alpha virt. eigenvalues -- 3.55583 3.56280 3.56804 3.58804 3.60845 Alpha virt. eigenvalues -- 3.62775 3.64880 3.65949 3.87313 3.89175 Alpha virt. eigenvalues -- 3.92888 4.04770 4.11857 4.14528 4.17212 Alpha virt. eigenvalues -- 4.17462 4.18923 4.22793 4.24056 4.24147 Alpha virt. eigenvalues -- 4.26289 4.27692 4.31999 4.36655 4.40694 Alpha virt. eigenvalues -- 4.45350 4.45652 4.50422 4.51360 4.52683 Alpha virt. eigenvalues -- 4.53008 4.57367 4.61313 4.69074 4.72671 Alpha virt. eigenvalues -- 4.72838 4.85160 4.95100 4.99841 5.40929 Alpha virt. eigenvalues -- 5.80703 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.350032 -0.000073 -0.000000 0.000012 0.000029 -0.084462 2 F -0.000073 9.111964 -0.000001 0.000014 -0.001051 -0.000000 3 F -0.000000 -0.000001 9.086343 0.000000 -0.000000 -0.000000 4 O 0.000012 0.000014 0.000000 8.219366 -0.004849 0.003415 5 N 0.000029 -0.001051 -0.000000 -0.004849 6.736543 0.000017 6 N -0.084462 -0.000000 -0.000000 0.003415 0.000017 6.855906 7 N -0.000002 -0.000005 -0.000000 -0.014280 0.268817 0.000002 8 N 0.000000 0.000012 -0.000000 -0.000011 -0.077116 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002357 0.000867 0.000000 0.226354 -0.041034 -0.003006 11 C -0.059411 -0.005605 -0.000000 -0.063086 0.003556 -0.062801 12 C 0.002653 -0.001810 -0.000000 -0.043440 0.235591 -0.003849 13 C -0.000189 -0.058041 0.000026 -0.056418 -0.010948 0.000057 14 C 0.002898 0.000083 -0.000000 -0.002742 -0.000082 -0.005345 15 C 0.306864 -0.000025 0.000000 -0.003230 0.000348 0.459628 16 C -0.000060 0.269931 0.003219 0.002974 -0.000231 -0.000002 17 C 0.000004 0.002832 0.003104 -0.006174 0.000636 0.000003 18 C -0.081911 -0.000000 -0.000000 0.000317 -0.000004 0.440374 19 C -0.000001 -0.037352 -0.036312 -0.000048 -0.000022 0.000000 20 C -0.000000 -0.000029 -0.039998 0.000987 0.000006 0.000000 21 C -0.000002 0.000388 0.000000 -0.000176 0.390778 -0.000000 22 C 0.315426 0.000000 0.000000 -0.000012 -0.000001 -0.110814 23 C -0.000000 0.002520 0.286776 -0.000015 0.000020 0.000000 24 C 0.003203 0.000000 -0.000000 0.000023 -0.000000 -0.067637 25 C 0.000000 -0.000001 0.000000 0.000178 -0.113157 -0.000000 26 C 0.000200 0.000000 0.000000 0.000000 0.000000 0.004405 27 C 0.000140 -0.000000 0.000000 -0.000118 0.000000 -0.006806 28 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000112 29 C 0.000016 -0.000000 0.000000 -0.000000 0.000000 0.000804 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000009 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001385 0.012153 0.000000 0.003048 -0.000007 0.003687 33 H -0.001687 0.000168 0.000000 -0.000414 -0.035534 0.002240 34 H 0.001593 0.010810 0.000000 0.003358 -0.032560 0.000186 35 H 0.000205 -0.000001 -0.000000 0.007275 -0.000002 0.006934 36 H -0.000154 0.000005 0.000000 -0.000397 -0.000001 0.000233 37 H 0.000919 -0.000000 0.000000 0.000203 0.000001 -0.000304 38 H 0.000010 0.000001 0.000000 0.292973 -0.007312 0.000010 39 H 0.000000 -0.000018 -0.000019 0.019856 0.000043 -0.000000 40 H 0.000000 -0.000607 -0.001567 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000984 0.000003 -0.000001 -0.000000 42 H -0.000001 0.001349 -0.000000 0.000000 -0.040893 -0.000000 43 H -0.027578 0.000000 -0.000000 -0.000000 0.000000 0.003682 44 H 0.000000 -0.000000 0.000000 0.000003 0.004610 -0.000000 45 H -0.000017 0.000000 0.000000 0.000000 -0.000000 0.000013 46 H 0.000109 -0.000000 -0.000000 0.000516 -0.000000 0.016068 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000003 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.002357 -0.059411 0.002653 2 F -0.000005 0.000012 0.000000 0.000867 -0.005605 -0.001810 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.014280 -0.000011 -0.000000 0.226354 -0.063086 -0.043440 5 N 0.268817 -0.077116 0.000000 -0.041034 0.003556 0.235591 6 N 0.000002 0.000000 -0.000000 -0.003006 -0.062801 -0.003849 7 N 6.815874 -0.065060 -0.000000 -0.000655 0.000049 -0.054809 8 N -0.065060 6.731780 0.000000 -0.000127 0.000000 0.005216 9 N -0.000000 0.000000 6.688418 -0.000000 0.000000 0.000000 10 C -0.000655 -0.000127 -0.000000 4.913882 0.355181 0.340060 11 C 0.000049 0.000000 0.000000 0.355181 5.117003 -0.051566 12 C -0.054809 0.005216 0.000000 0.340060 -0.051566 5.028178 13 C -0.001047 -0.000655 -0.000000 0.284276 -0.066684 -0.068070 14 C -0.000001 -0.000000 -0.000000 -0.044018 0.353704 0.004916 15 C -0.000017 0.000000 0.000000 -0.040281 0.320773 -0.007661 16 C 0.000030 -0.000181 0.000000 -0.050100 0.000097 -0.004945 17 C 0.000780 -0.000131 -0.000000 -0.041124 -0.003350 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0.000000 35 H -0.000000 -0.000000 0.000000 0.000124 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000024 -0.000000 0.000003 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000087 -0.000000 -0.000000 0.000000 0.000000 43 H 0.465336 -0.000000 0.001751 -0.000008 -0.000001 0.000000 44 H -0.000000 0.494027 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001751 -0.000000 0.535320 -0.000118 -0.003706 0.000013 46 H -0.000008 -0.000000 -0.000118 0.516288 0.000012 -0.003701 47 H -0.000001 0.000000 -0.003706 0.000012 0.512650 -0.000120 48 H 0.000000 0.000000 0.000013 -0.003701 -0.000120 0.513568 Mulliken charges: 1 1 S 0.274976 2 F -0.308480 3 F -0.300586 4 O -0.585466 5 N -0.276192 6 N -0.452512 7 N -0.324840 8 N -0.503739 9 N -0.508442 10 C 0.245054 11 C -0.131250 12 C -0.106005 13 C -0.006500 14 C -0.358596 15 C 0.046650 16 C 0.336712 17 C -0.148573 18 C 0.247691 19 C -0.245692 20 C -0.192919 21 C 0.261404 22 C -0.382805 23 C 0.369713 24 C 0.068178 25 C 0.203102 26 C -0.158763 27 C -0.148607 28 C -0.121700 29 C -0.117206 30 C 0.047472 31 C 0.264040 32 H 0.147107 33 H 0.187858 34 H 0.172706 35 H 0.156881 36 H 0.133898 37 H 0.137105 38 H 0.347753 39 H 0.159856 40 H 0.179149 41 H 0.164925 42 H 0.197159 43 H 0.196682 44 H 0.173941 45 H 0.151801 46 H 0.165331 47 H 0.171115 48 H 0.170615 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.274976 2 F -0.308480 3 F -0.300586 4 O -0.237713 5 N -0.276192 6 N -0.452512 7 N -0.324840 8 N -0.503739 9 N -0.508442 10 C 0.245054 11 C 0.015857 12 C 0.254559 13 C -0.006500 14 C 0.069288 15 C 0.046650 16 C 0.336712 17 C 0.011283 18 C 0.247691 19 C -0.066543 20 C -0.027995 21 C 0.458563 22 C -0.186123 23 C 0.369713 24 C 0.068178 25 C 0.377043 26 C -0.006963 27 C 0.016724 28 C 0.049416 29 C 0.053408 30 C 0.047472 31 C 0.264040 Electronic spatial extent (au): = 17232.5672 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7337 Y= -3.2603 Z= 4.9710 Tot= 7.5992 Quadrupole moment (field-independent basis, Debye-Ang): XX= -248.0815 YY= -189.5851 ZZ= -166.2986 XY= -5.2907 XZ= 25.5205 YZ= -6.0445 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7598 YY= 11.7366 ZZ= 35.0232 XY= -5.2907 XZ= 25.5205 YZ= -6.0445 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -569.9152 YYY= 12.7099 ZZZ= -41.0968 XYY= 10.0673 XXY= -151.9976 XXZ= 216.3998 XZZ= -30.2054 YZZ= 14.2903 YYZ= -35.1931 XYZ= 21.0233 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25079.1345 YYYY= -2846.7130 ZZZZ= -1925.5843 XXXY= -706.4588 XXXZ= 1601.2534 YYYX= 367.4040 YYYZ= 91.0932 ZZZX= 45.4609 ZZZY= 176.6809 XXYY= -3847.2081 XXZZ= -3358.4752 YYZZ= -789.2213 XXYZ= 98.8560 YYXZ= 60.0871 ZZXY= -32.5287 N-N= 3.106675859423D+03 E-N=-1.041399237221D+04 KE= 1.781682294942D+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 0.000889161 0.000403410 -0.001100847 2 9 -0.000296358 -0.000010507 -0.001360971 3 9 -0.002023573 -0.000194796 -0.000523486 4 8 0.001080342 0.001053606 -0.001450911 5 7 -0.001788569 0.000784053 0.000695142 6 7 0.000723531 0.000234768 -0.001465827 7 7 -0.000771790 0.001102251 0.000298139 8 7 -0.000330970 0.001036693 -0.000959477 9 7 0.000993029 0.000354248 -0.000474585 10 6 -0.001078711 -0.000641727 0.001721812 11 6 -0.000420463 0.000000535 0.000435977 12 6 0.000261824 -0.001031988 0.000684925 13 6 0.000223966 0.000117166 -0.000430025 14 6 -0.000178307 -0.000029519 0.000382680 15 6 -0.001511189 -0.000651367 0.001905663 16 6 0.000294570 -0.000283896 0.001622351 17 6 0.000521194 0.000004600 0.000181566 18 6 0.000170535 -0.000073792 0.000628470 19 6 -0.000652420 -0.000036780 -0.000006266 20 6 -0.000860386 0.000089996 -0.000715956 21 6 0.001602221 -0.003634532 0.002277203 22 6 0.000052819 -0.000114085 0.000061998 23 6 0.002985620 0.000215532 0.000893201 24 6 -0.000435483 0.000024646 0.000139590 25 6 0.001014196 0.001201621 -0.002484925 26 6 0.000396823 -0.000499350 0.001003446 27 6 0.000295354 0.000042812 -0.000152598 28 6 0.001122328 -0.000096969 0.000603208 29 6 -0.000137392 0.000674168 -0.001786196 30 6 -0.000409659 -0.000143066 0.000207433 31 6 -0.001679312 -0.000531837 0.000662490 32 1 0.000346970 -0.000001667 -0.000417278 33 1 -0.000287602 0.000282431 0.000356231 34 1 0.000209895 0.000354380 -0.000223078 35 1 -0.000095402 -0.000400220 -0.000335194 36 1 0.000114558 -0.000051577 -0.000042682 37 1 -0.000115610 0.000096188 0.000001160 38 1 -0.000532504 -0.000147524 -0.000376262 39 1 -0.000508619 0.000134353 -0.000309354 40 1 0.000072474 -0.000024607 0.000211033 41 1 0.000259947 0.000036876 -0.000202031 42 1 0.000278800 -0.000028593 0.000063430 43 1 -0.000037567 -0.000136353 0.000257243 44 1 0.000071184 0.000081683 -0.000252871 45 1 0.000199413 0.000268754 -0.000247814 46 1 0.000682419 0.000400560 -0.000345171 47 1 -0.000328181 -0.000187749 0.000379247 48 1 -0.000383106 -0.000042827 -0.000009835 ------------------------------------------------------------------- Cartesian Forces: Max 0.003634532 RMS 0.000823506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003110320 RMS 0.000524607 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00292 0.00344 0.00680 Eigenvalues --- 0.01062 0.01090 0.01241 0.01383 0.01610 Eigenvalues --- 0.01610 0.01651 0.01689 0.01710 0.01789 Eigenvalues --- 0.02001 0.02100 0.02104 0.02154 0.02160 Eigenvalues --- 0.02180 0.02190 0.02190 0.02193 0.02205 Eigenvalues --- 0.02216 0.02219 0.02240 0.02245 0.02250 Eigenvalues --- 0.02274 0.02276 0.02279 0.02291 0.02387 Eigenvalues --- 0.02485 0.02537 0.02569 0.03808 0.04422 Eigenvalues --- 0.04777 0.04988 0.05427 0.05635 0.05698 Eigenvalues --- 0.05787 0.06239 0.06920 0.09251 0.12646 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16533 Eigenvalues --- 0.16863 0.16981 0.18217 0.22000 0.22007 Eigenvalues --- 0.22377 0.22970 0.23130 0.23505 0.23683 Eigenvalues --- 0.23937 0.24000 0.24617 0.24778 0.24997 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26873 0.27762 0.28891 Eigenvalues --- 0.29249 0.30076 0.31709 0.33103 0.34294 Eigenvalues --- 0.34504 0.34510 0.34587 0.34778 0.34882 Eigenvalues --- 0.35094 0.35407 0.35485 0.35494 0.35526 Eigenvalues --- 0.35613 0.35625 0.35715 0.35930 0.35980 Eigenvalues --- 0.36033 0.38561 0.40111 0.41943 0.42545 Eigenvalues --- 0.43044 0.43268 0.45110 0.45753 0.45800 Eigenvalues --- 0.46788 0.46868 0.47440 0.47498 0.47605 Eigenvalues --- 0.47793 0.48067 0.48251 0.49440 0.51675 Eigenvalues --- 0.52928 0.53969 0.54812 0.57770 0.58409 Eigenvalues --- 0.61337 0.65797 1.28240 RFO step: Lambda=-4.30484534D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06306519 RMS(Int)= 0.00110400 Iteration 2 RMS(Cart)= 0.00202989 RMS(Int)= 0.00000496 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000484 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30396 -0.00078 0.00000 -0.00248 -0.00248 3.30148 R2 3.24638 -0.00069 0.00000 -0.00242 -0.00242 3.24396 R3 2.56060 -0.00138 0.00000 -0.00255 -0.00255 2.55805 R4 2.52750 0.00210 0.00000 0.00363 0.00363 2.53113 R5 2.65149 0.00204 0.00000 0.00451 0.00451 2.65600 R6 1.83721 -0.00002 0.00000 -0.00004 -0.00004 1.83717 R7 2.55584 0.00146 0.00000 0.00238 0.00238 2.55823 R8 2.73556 0.00049 0.00000 0.00127 0.00127 2.73684 R9 2.53819 -0.00189 0.00000 -0.00345 -0.00345 2.53474 R10 2.44617 0.00204 0.00000 0.00315 0.00315 2.44932 R11 2.60405 0.00130 0.00000 0.00278 0.00278 2.60682 R12 2.49908 -0.00070 0.00000 -0.00118 -0.00118 2.49790 R13 2.49408 0.00311 0.00000 0.00520 0.00520 2.49928 R14 2.55890 0.00125 0.00000 0.00257 0.00257 2.56146 R15 2.19080 0.00116 0.00000 0.00090 0.00090 2.19170 R16 2.94671 0.00058 0.00000 0.00217 0.00217 2.94888 R17 2.92662 0.00045 0.00000 0.00161 0.00161 2.92824 R18 2.90230 0.00011 0.00000 0.00038 0.00038 2.90269 R19 2.89486 0.00022 0.00000 0.00075 0.00075 2.89561 R20 2.84680 0.00065 0.00000 0.00206 0.00206 2.84886 R21 2.06837 -0.00050 0.00000 -0.00145 -0.00145 2.06691 R22 2.06351 -0.00019 0.00000 -0.00054 -0.00054 2.06297 R23 2.05867 -0.00039 0.00000 -0.00112 -0.00112 2.05755 R24 2.63214 0.00033 0.00000 0.00070 0.00070 2.63284 R25 2.63539 0.00052 0.00000 0.00114 0.00114 2.63653 R26 2.06037 0.00003 0.00000 0.00007 0.00007 2.06044 R27 2.06488 -0.00008 0.00000 -0.00023 -0.00023 2.06465 R28 2.06478 -0.00012 0.00000 -0.00036 -0.00036 2.06443 R29 2.61437 0.00008 0.00000 0.00016 0.00016 2.61453 R30 2.62676 0.00020 0.00000 0.00044 0.00044 2.62719 R31 2.04691 -0.00009 0.00000 -0.00024 -0.00024 2.04666 R32 2.58391 -0.00009 0.00000 -0.00027 -0.00028 2.58363 R33 2.78823 0.00036 0.00000 0.00102 0.00102 2.78925 R34 2.61980 0.00004 0.00000 0.00006 0.00006 2.61986 R35 2.04529 0.00011 0.00000 0.00031 0.00031 2.04561 R36 2.61784 0.00011 0.00000 0.00023 0.00023 2.61807 R37 2.04672 0.00011 0.00000 0.00030 0.00030 2.04703 R38 2.04190 -0.00004 0.00000 -0.00012 -0.00012 2.04178 R39 2.04029 0.00018 0.00000 0.00049 0.00049 2.04078 R40 2.64413 0.00087 0.00000 0.00191 0.00191 2.64605 R41 2.64447 0.00118 0.00000 0.00257 0.00256 2.64703 R42 2.04113 0.00023 0.00000 0.00065 0.00065 2.04179 R43 2.61823 -0.00019 0.00000 -0.00039 -0.00039 2.61784 R44 2.05019 -0.00033 0.00000 -0.00094 -0.00094 2.04925 R45 2.61914 -0.00034 0.00000 -0.00072 -0.00072 2.61842 R46 2.04829 -0.00038 0.00000 -0.00107 -0.00107 2.04723 R47 2.64374 0.00085 0.00000 0.00187 0.00187 2.64561 R48 2.04881 -0.00007 0.00000 -0.00019 -0.00019 2.04861 R49 2.64303 0.00055 0.00000 0.00119 0.00119 2.64422 R50 2.04895 -0.00001 0.00000 -0.00004 -0.00004 2.04891 R51 2.71402 -0.00072 0.00000 -0.00180 -0.00180 2.71222 A1 1.55845 0.00091 0.00000 0.00276 0.00276 1.56121 A2 1.87784 0.00000 0.00000 0.00003 0.00003 1.87787 A3 2.09540 0.00005 0.00000 0.00068 0.00068 2.09608 A4 1.90896 0.00051 0.00000 0.00164 0.00163 1.91059 A5 2.27108 -0.00055 0.00000 -0.00174 -0.00174 2.26934 A6 1.95549 -0.00051 0.00000 -0.00090 -0.00090 1.95459 A7 1.78950 0.00128 0.00000 0.00434 0.00434 1.79384 A8 1.78867 0.00105 0.00000 0.00592 0.00591 1.79459 A9 1.87492 0.00048 0.00000 0.00465 0.00465 1.87957 A10 1.90145 0.00000 0.00000 0.00088 0.00088 1.90232 A11 1.93076 -0.00040 0.00000 -0.00414 -0.00413 1.92663 A12 1.92493 -0.00021 0.00000 -0.00008 -0.00009 1.92484 A13 1.90748 -0.00014 0.00000 -0.00149 -0.00149 1.90599 A14 1.92378 0.00027 0.00000 0.00027 0.00027 1.92404 A15 1.94117 0.00017 0.00000 0.00315 0.00313 1.94429 A16 1.95599 0.00030 0.00000 0.00526 0.00524 1.96123 A17 1.85677 -0.00010 0.00000 -0.00232 -0.00231 1.85446 A18 1.92366 -0.00006 0.00000 0.00226 0.00222 1.92589 A19 1.90601 -0.00028 0.00000 -0.00677 -0.00677 1.89924 A20 1.87740 -0.00006 0.00000 -0.00232 -0.00231 1.87509 A21 1.93398 -0.00026 0.00000 -0.00103 -0.00102 1.93296 A22 1.89845 -0.00027 0.00000 -0.00335 -0.00335 1.89510 A23 1.88031 0.00007 0.00000 -0.00006 -0.00006 1.88025 A24 1.89405 0.00047 0.00000 0.00384 0.00383 1.89788 A25 1.94716 0.00017 0.00000 0.00205 0.00204 1.94920 A26 1.90931 -0.00020 0.00000 -0.00167 -0.00168 1.90763 A27 2.14859 -0.00040 0.00000 -0.00164 -0.00164 2.14695 A28 2.10376 0.00036 0.00000 0.00139 0.00139 2.10515 A29 2.03083 0.00003 0.00000 0.00025 0.00025 2.03109 A30 1.91742 0.00079 0.00000 0.00561 0.00561 1.92302 A31 1.92912 0.00002 0.00000 -0.00023 -0.00023 1.92889 A32 1.92044 -0.00020 0.00000 -0.00159 -0.00159 1.91885 A33 1.90273 -0.00035 0.00000 -0.00150 -0.00150 1.90122 A34 1.89941 -0.00023 0.00000 -0.00081 -0.00081 1.89860 A35 1.89425 -0.00005 0.00000 -0.00159 -0.00159 1.89266 A36 1.98608 -0.00049 0.00000 -0.00145 -0.00146 1.98462 A37 2.11604 -0.00014 0.00000 -0.00082 -0.00084 2.11520 A38 2.18106 0.00063 0.00000 0.00228 0.00227 2.18333 A39 2.08232 -0.00010 0.00000 -0.00039 -0.00039 2.08193 A40 2.04158 0.00010 0.00000 0.00039 0.00039 2.04197 A41 2.15927 -0.00000 0.00000 0.00002 0.00002 2.15928 A42 2.13214 0.00002 0.00000 0.00023 0.00023 2.13236 A43 2.05324 0.00059 0.00000 0.00362 0.00361 2.05685 A44 2.09778 -0.00060 0.00000 -0.00382 -0.00382 2.09396 A45 2.00225 0.00011 0.00000 0.00053 0.00053 2.00278 A46 2.06900 0.00111 0.00000 0.00443 0.00443 2.07342 A47 2.21183 -0.00122 0.00000 -0.00489 -0.00490 2.20693 A48 2.04817 -0.00026 0.00000 -0.00120 -0.00120 2.04697 A49 2.11288 -0.00007 0.00000 -0.00064 -0.00064 2.11224 A50 2.12214 0.00033 0.00000 0.00184 0.00184 2.12398 A51 2.06896 -0.00039 0.00000 -0.00167 -0.00167 2.06729 A52 2.12213 -0.00012 0.00000 -0.00115 -0.00115 2.12098 A53 2.09210 0.00051 0.00000 0.00282 0.00282 2.09492 A54 1.93071 -0.00115 0.00000 -0.00478 -0.00479 1.92593 A55 2.13981 0.00035 0.00000 0.00100 0.00101 2.14081 A56 2.21266 0.00080 0.00000 0.00378 0.00378 2.21644 A57 1.92247 -0.00003 0.00000 -0.00092 -0.00093 1.92155 A58 2.11293 -0.00021 0.00000 -0.00096 -0.00096 2.11197 A59 2.24770 0.00024 0.00000 0.00188 0.00188 2.24958 A60 2.06983 -0.00020 0.00000 -0.00078 -0.00078 2.06905 A61 2.08636 -0.00040 0.00000 -0.00159 -0.00159 2.08477 A62 2.12700 0.00060 0.00000 0.00237 0.00237 2.12936 A63 2.12525 -0.00109 0.00000 -0.00438 -0.00438 2.12087 A64 2.08022 0.00104 0.00000 0.00413 0.00413 2.08435 A65 2.07772 0.00004 0.00000 0.00025 0.00025 2.07797 A66 2.00675 -0.00169 0.00000 -0.00701 -0.00701 1.99973 A67 2.12263 0.00070 0.00000 0.00260 0.00260 2.12524 A68 2.15379 0.00099 0.00000 0.00440 0.00441 2.15819 A69 2.10748 -0.00011 0.00000 -0.00037 -0.00037 2.10711 A70 2.09977 0.00028 0.00000 0.00160 0.00160 2.10137 A71 2.07583 -0.00017 0.00000 -0.00120 -0.00120 2.07463 A72 2.10492 0.00034 0.00000 0.00160 0.00160 2.10653 A73 2.07236 0.00061 0.00000 0.00407 0.00407 2.07642 A74 2.10590 -0.00095 0.00000 -0.00567 -0.00567 2.10023 A75 2.09066 -0.00044 0.00000 -0.00186 -0.00186 2.08881 A76 2.10245 -0.00032 0.00000 -0.00246 -0.00246 2.09998 A77 2.09006 0.00076 0.00000 0.00432 0.00432 2.09438 A78 2.09290 -0.00083 0.00000 -0.00368 -0.00368 2.08923 A79 2.10093 0.00002 0.00000 -0.00062 -0.00062 2.10030 A80 2.08936 0.00081 0.00000 0.00430 0.00430 2.09365 A81 2.09263 0.00100 0.00000 0.00407 0.00407 2.09670 A82 2.09353 -0.00031 0.00000 -0.00129 -0.00129 2.09224 A83 2.09702 -0.00068 0.00000 -0.00277 -0.00277 2.09425 A84 3.14024 0.00003 0.00000 0.00179 0.00179 3.14203 A85 3.14086 -0.00001 0.00000 -0.00034 -0.00034 3.14053 D1 0.00697 -0.00003 0.00000 -0.00054 -0.00054 0.00643 D2 -3.13308 -0.00016 0.00000 -0.01056 -0.01054 3.13957 D3 -0.00645 0.00006 0.00000 0.00304 0.00304 -0.00341 D4 3.12260 0.00005 0.00000 0.00233 0.00233 3.12493 D5 -2.81356 -0.00043 0.00000 -0.02452 -0.02452 -2.83808 D6 -0.72837 -0.00041 0.00000 -0.02147 -0.02146 -0.74984 D7 1.38894 -0.00033 0.00000 -0.02317 -0.02317 1.36577 D8 3.03445 -0.00007 0.00000 -0.00114 -0.00116 3.03329 D9 0.01316 -0.00009 0.00000 -0.00548 -0.00550 0.00766 D10 -1.03732 -0.00013 0.00000 -0.00438 -0.00438 -1.04170 D11 1.04338 0.00012 0.00000 -0.00238 -0.00238 1.04100 D12 3.11135 -0.00023 0.00000 -0.00623 -0.00623 3.10511 D13 1.95567 -0.00000 0.00000 0.00130 0.00130 1.95696 D14 -2.24682 0.00024 0.00000 0.00329 0.00329 -2.24353 D15 -0.17885 -0.00010 0.00000 -0.00056 -0.00056 -0.17941 D16 -0.01957 0.00013 0.00000 0.00592 0.00590 -0.01367 D17 3.12437 0.00015 0.00000 0.00650 0.00649 3.13086 D18 -3.02490 0.00004 0.00000 0.00074 0.00073 -3.02417 D19 0.11904 0.00006 0.00000 0.00133 0.00132 0.12036 D20 -0.00538 -0.00001 0.00000 -0.00213 -0.00213 -0.00751 D21 3.13460 0.00012 0.00000 0.00832 0.00832 -3.14026 D22 0.00021 0.00007 0.00000 0.00465 0.00466 0.00487 D23 -3.12662 0.00001 0.00000 0.00005 0.00003 -3.12659 D24 -0.00299 0.00007 0.00000 0.00362 0.00361 0.00062 D25 3.13251 0.00007 0.00000 0.00304 0.00304 3.13555 D26 0.01638 -0.00007 0.00000 -0.00336 -0.00336 0.01302 D27 -3.12768 -0.00009 0.00000 -0.00398 -0.00399 -3.13167 D28 -0.00823 0.00000 0.00000 -0.00028 -0.00027 -0.00850 D29 3.13958 0.00000 0.00000 0.00033 0.00033 3.13990 D30 -0.88913 -0.00016 0.00000 -0.04589 -0.04590 -0.93502 D31 1.27301 0.00012 0.00000 -0.03669 -0.03668 1.23632 D32 -2.96286 0.00015 0.00000 -0.03806 -0.03806 -3.00092 D33 -2.95924 -0.00033 0.00000 -0.04967 -0.04967 -3.00891 D34 -0.79711 -0.00005 0.00000 -0.04047 -0.04046 -0.83757 D35 1.25021 -0.00002 0.00000 -0.04183 -0.04183 1.20838 D36 1.20642 -0.00044 0.00000 -0.04898 -0.04899 1.15744 D37 -2.91463 -0.00016 0.00000 -0.03978 -0.03977 -2.95440 D38 -0.86731 -0.00013 0.00000 -0.04115 -0.04115 -0.90846 D39 1.24007 -0.00041 0.00000 -0.02934 -0.02934 1.21073 D40 -0.84327 -0.00021 0.00000 -0.02702 -0.02702 -0.87029 D41 -2.94806 -0.00038 0.00000 -0.02874 -0.02874 -2.97681 D42 -2.98929 0.00006 0.00000 -0.02321 -0.02322 -3.01251 D43 1.21055 0.00025 0.00000 -0.02089 -0.02089 1.18966 D44 -0.89424 0.00009 0.00000 -0.02261 -0.02262 -0.91686 D45 -0.88149 -0.00008 0.00000 -0.02496 -0.02496 -0.90645 D46 -2.96484 0.00012 0.00000 -0.02264 -0.02263 -2.98747 D47 1.21356 -0.00005 0.00000 -0.02436 -0.02436 1.18920 D48 -3.04800 -0.00012 0.00000 -0.06765 -0.06765 -3.11565 D49 0.09296 -0.00011 0.00000 -0.06734 -0.06734 0.02562 D50 1.17427 -0.00038 0.00000 -0.06996 -0.06996 1.10431 D51 -1.96796 -0.00038 0.00000 -0.06964 -0.06965 -2.03760 D52 -0.94395 -0.00020 0.00000 -0.06906 -0.06906 -1.01301 D53 2.19701 -0.00020 0.00000 -0.06875 -0.06875 2.12826 D54 1.11582 0.00024 0.00000 0.00843 0.00843 1.12425 D55 -0.98463 0.00014 0.00000 0.00682 0.00682 -0.97781 D56 -3.07650 0.00032 0.00000 0.00996 0.00996 -3.06654 D57 -1.06457 -0.00024 0.00000 -0.00228 -0.00228 -1.06685 D58 3.11816 -0.00033 0.00000 -0.00389 -0.00389 3.11427 D59 1.02630 -0.00015 0.00000 -0.00075 -0.00075 1.02555 D60 -3.12340 0.00004 0.00000 0.00329 0.00329 -3.12011 D61 1.05933 -0.00005 0.00000 0.00168 0.00168 1.06101 D62 -1.03253 0.00013 0.00000 0.00482 0.00482 -1.02771 D63 1.92321 -0.00003 0.00000 0.00671 0.00671 1.92992 D64 -1.21666 -0.00017 0.00000 -0.00447 -0.00447 -1.22113 D65 -2.18808 0.00038 0.00000 0.01629 0.01630 -2.17178 D66 0.95523 0.00023 0.00000 0.00512 0.00512 0.96035 D67 -0.11171 -0.00003 0.00000 0.00801 0.00802 -0.10370 D68 3.03160 -0.00018 0.00000 -0.00316 -0.00317 3.02843 D69 0.00127 -0.00012 0.00000 -0.00521 -0.00521 -0.00394 D70 3.13598 -0.00002 0.00000 -0.00082 -0.00082 3.13516 D71 -3.13971 -0.00012 0.00000 -0.00551 -0.00551 3.13797 D72 -0.00500 -0.00002 0.00000 -0.00112 -0.00112 -0.00612 D73 -3.13832 0.00002 0.00000 0.00108 0.00108 -3.13724 D74 0.01189 -0.00007 0.00000 -0.00308 -0.00309 0.00880 D75 0.00268 0.00003 0.00000 0.00137 0.00137 0.00405 D76 -3.13030 -0.00006 0.00000 -0.00279 -0.00280 -3.13310 D77 3.13809 0.00011 0.00000 0.00488 0.00488 -3.14022 D78 -0.00155 0.00008 0.00000 0.00368 0.00368 0.00213 D79 0.00323 0.00001 0.00000 0.00058 0.00058 0.00381 D80 -3.13641 -0.00001 0.00000 -0.00061 -0.00061 -3.13702 D81 0.00120 -0.00002 0.00000 -0.00111 -0.00111 0.00009 D82 -3.14144 -0.00002 0.00000 -0.00080 -0.00080 3.14095 D83 3.13397 0.00007 0.00000 0.00320 0.00319 3.13715 D84 -0.00867 0.00008 0.00000 0.00350 0.00350 -0.00517 D85 0.00502 -0.00009 0.00000 -0.00497 -0.00497 0.00005 D86 -3.12278 -0.00008 0.00000 -0.00417 -0.00416 -3.12695 D87 3.13044 -0.00000 0.00000 0.00018 0.00016 3.13060 D88 0.00263 0.00001 0.00000 0.00098 0.00098 0.00361 D89 -2.94443 0.00006 0.00000 0.00455 0.00455 -2.93988 D90 0.19943 0.00007 0.00000 0.00529 0.00529 0.20473 D91 0.21389 -0.00002 0.00000 -0.00074 -0.00074 0.21315 D92 -2.92543 -0.00001 0.00000 0.00000 0.00000 -2.92543 D93 3.14106 0.00002 0.00000 0.00084 0.00084 -3.14129 D94 0.00103 -0.00001 0.00000 -0.00026 -0.00026 0.00077 D95 -0.00250 0.00005 0.00000 0.00204 0.00204 -0.00047 D96 3.14066 0.00002 0.00000 0.00094 0.00094 -3.14159 D97 3.14002 -0.00001 0.00000 -0.00059 -0.00059 3.13944 D98 -0.00315 0.00001 0.00000 0.00052 0.00052 -0.00263 D99 -0.00054 -0.00002 0.00000 -0.00089 -0.00089 -0.00143 D100 3.13947 0.00001 0.00000 0.00022 0.00021 3.13968 D101 -3.12909 -0.00001 0.00000 -0.00043 -0.00043 -3.12952 D102 0.02756 -0.00006 0.00000 -0.00272 -0.00272 0.02484 D103 0.01024 -0.00002 0.00000 -0.00117 -0.00117 0.00907 D104 -3.11630 -0.00007 0.00000 -0.00346 -0.00346 -3.11976 D105 3.13055 0.00002 0.00000 0.00094 0.00093 3.13148 D106 -0.01077 0.00007 0.00000 0.00297 0.00297 -0.00779 D107 -0.00884 0.00003 0.00000 0.00167 0.00167 -0.00717 D108 3.13303 0.00008 0.00000 0.00370 0.00370 3.13674 D109 -0.00455 -0.00000 0.00000 -0.00012 -0.00012 -0.00467 D110 -3.13937 -0.00002 0.00000 -0.00096 -0.00096 -3.14033 D111 3.12219 0.00005 0.00000 0.00216 0.00215 3.12435 D112 -0.01263 0.00003 0.00000 0.00132 0.00132 -0.01131 D113 0.00179 -0.00002 0.00000 -0.00087 -0.00087 0.00092 D114 -3.13868 0.00001 0.00000 0.00045 0.00044 -3.13824 D115 -3.14009 -0.00007 0.00000 -0.00294 -0.00293 3.14016 D116 0.00263 -0.00004 0.00000 -0.00163 -0.00162 0.00101 D117 -0.00265 0.00002 0.00000 0.00093 0.00093 -0.00172 D118 -3.14073 -0.00001 0.00000 -0.00048 -0.00048 -3.14121 D119 3.13222 0.00003 0.00000 0.00173 0.00174 3.13396 D120 -0.00585 0.00001 0.00000 0.00032 0.00033 -0.00553 D121 0.00402 -0.00001 0.00000 -0.00044 -0.00044 0.00359 D122 -3.14109 0.00002 0.00000 0.00098 0.00098 -3.14012 D123 -3.13869 -0.00004 0.00000 -0.00175 -0.00175 -3.14044 D124 -0.00062 -0.00001 0.00000 -0.00033 -0.00033 -0.00095 Item Value Threshold Converged? Maximum Force 0.003110 0.000002 NO RMS Force 0.000525 0.000001 NO Maximum Displacement 0.367562 0.000006 NO RMS Displacement 0.063210 0.000004 NO Predicted change in Energy=-2.270203D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.770304 -1.688748 2.618192 2 9 0 -3.551909 -1.107712 1.741404 3 9 0 -6.971564 -0.993562 -1.446833 4 8 0 -0.812992 0.251759 -1.236509 5 7 0 -2.119301 2.032108 0.714671 6 7 0 1.550825 -1.052673 0.264582 7 7 0 -1.807730 2.745958 -0.392576 8 7 0 -3.647367 3.591810 0.594923 9 7 0 8.616206 0.977844 -1.711724 10 6 0 -1.517558 -0.213335 -0.112813 11 6 0 -0.883452 -1.573492 0.314953 12 6 0 -1.385241 0.824246 1.030449 13 6 0 -2.997070 -0.433268 -0.462207 14 6 0 -0.831061 -2.559111 -0.857110 15 6 0 0.487656 -1.402880 0.918004 16 6 0 -3.940828 -0.863521 0.468019 17 6 0 -3.463008 -0.204151 -1.757186 18 6 0 2.659426 -0.980681 1.082360 19 6 0 -5.277917 -1.059266 0.171230 20 6 0 -4.795724 -0.387839 -2.107789 21 6 0 -3.221563 2.544733 1.281578 22 6 0 2.425242 -1.292247 2.392826 23 6 0 -5.682409 -0.812523 -1.131663 24 6 0 3.951320 -0.575315 0.494755 25 6 0 -2.753495 3.668970 -0.421116 26 6 0 5.151878 -0.710119 1.202657 27 6 0 3.980931 -0.039696 -0.799206 28 6 0 6.353593 -0.311154 0.640719 29 6 0 5.177516 0.360542 -1.371833 30 6 0 6.369630 0.227742 -0.651305 31 6 0 7.612353 0.642020 -1.237773 32 1 0 -1.534547 -1.983813 1.092146 33 1 0 -0.330852 1.079707 1.151962 34 1 0 -1.772548 0.437337 1.971620 35 1 0 -0.169375 -2.181287 -1.637022 36 1 0 -1.828225 -2.706061 -1.278735 37 1 0 -0.454829 -3.525807 -0.514488 38 1 0 -1.008067 1.199146 -1.334260 39 1 0 -2.747811 0.123303 -2.501671 40 1 0 -5.975047 -1.390984 0.930015 41 1 0 -5.146197 -0.206200 -3.116542 42 1 0 -3.664059 2.130011 2.175787 43 1 0 3.116721 -1.298345 3.222334 44 1 0 -2.791445 4.420733 -1.196242 45 1 0 5.156702 -1.140737 2.197899 46 1 0 3.051792 0.059732 -1.347342 47 1 0 7.279348 -0.419627 1.194288 48 1 0 5.193349 0.777269 -2.372658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.448358 0.000000 3 F 8.771786 4.676743 0.000000 4 O 4.596859 4.268231 6.286737 0.000000 5 N 5.081140 3.600697 6.113202 2.946725 0.000000 6 N 2.559939 5.312432 8.692729 3.089085 4.815421 7 N 5.947907 4.737806 6.462248 2.814738 1.353755 8 N 7.175913 4.838289 6.020356 4.748026 2.186777 9 N 9.349710 12.819387 15.714172 9.469045 11.056672 10 C 3.856105 2.894239 5.668734 1.405496 2.467557 11 C 2.837799 3.061434 6.364378 2.396568 3.832421 12 C 3.671845 2.988708 6.375606 2.407136 1.448271 13 C 5.025753 2.370364 4.132798 2.416403 2.869426 14 C 3.924235 4.032599 6.364314 2.836417 5.020892 15 C 1.747069 4.133183 7.835812 3.011884 4.317026 16 C 5.243950 1.353661 3.587329 3.732643 3.429791 17 C 6.266489 3.614480 3.609634 2.738894 3.593951 18 C 2.535532 6.247492 9.957557 4.353590 5.661124 19 C 6.554757 2.333858 2.343264 4.861694 4.452951 20 C 7.416732 4.108720 2.353305 4.126786 4.581011 21 C 5.970252 3.696069 5.833204 4.171296 1.341324 22 C 1.716632 6.015376 10.155401 5.103155 5.875408 23 C 7.514431 3.588966 1.339414 4.985469 4.919005 24 C 3.983413 7.624699 11.101986 5.136147 6.610557 25 C 7.096456 5.303834 6.370510 4.013445 2.090820 26 C 4.707403 8.729504 12.412815 6.515705 7.786397 27 C 4.970524 8.021162 11.013012 4.822642 6.617932 28 C 6.081224 9.998249 13.504938 7.429724 8.791261 29 C 6.288355 9.383543 12.224539 5.993024 7.771175 30 C 6.761287 10.292980 13.420577 7.206463 8.785419 31 C 8.192349 11.686652 14.676835 8.434379 10.022449 32 H 2.779967 2.293217 6.081790 3.307727 4.075788 33 H 3.320650 3.937951 7.426387 2.573470 2.072883 34 H 3.377038 2.367764 6.384596 3.353696 2.059964 35 H 4.385480 4.899782 6.907723 2.548405 5.204361 36 H 4.793049 3.827147 5.423545 3.127488 5.148655 37 H 3.832677 4.530799 7.053323 3.862590 5.930575 38 H 5.208110 4.610037 6.354835 0.972189 2.475235 39 H 6.470986 4.490619 4.494458 2.315310 3.792548 40 H 6.959767 2.571029 2.607757 5.834315 5.160495 41 H 8.371983 5.191736 2.596118 4.745621 5.371249 42 H 5.868750 3.268657 5.815468 4.827025 2.128549 43 H 2.454195 6.833749 11.120589 6.142210 6.692997 44 H 8.035031 6.306487 6.844763 4.614784 3.131915 45 H 4.440434 8.720631 12.664935 7.026482 8.075094 46 H 4.897737 7.383234 10.079037 3.871138 5.906129 47 H 6.782760 10.866874 14.504945 8.476173 9.725001 48 H 7.110075 9.846736 12.327940 6.135400 8.036235 6 7 8 9 10 6 N 0.000000 7 N 5.112860 0.000000 8 N 6.978649 2.252750 0.000000 9 N 7.612385 10.654803 12.749457 0.000000 10 C 3.203418 2.986617 4.417703 10.328050 0.000000 11 C 2.489878 4.473537 5.864976 10.042920 1.560481 12 C 3.567893 2.428265 3.600875 10.371695 1.549558 13 C 4.647067 3.395123 4.212085 11.765234 1.536035 14 C 3.033303 5.414188 6.919090 10.123797 2.554980 15 C 1.296123 4.919275 6.492281 8.868859 2.549212 16 C 5.498675 4.280078 4.466788 12.877151 2.575334 17 C 5.472298 3.647636 4.469420 12.136993 2.547317 18 C 1.379471 6.001562 7.805184 6.864835 4.411854 19 C 6.829383 5.180715 4.946788 14.168344 3.864787 20 C 6.807997 4.657333 4.945804 13.487098 3.841452 21 C 6.062285 2.200502 1.322563 12.310475 3.529150 22 C 2.313315 6.479476 7.997690 7.767154 4.794576 23 C 7.370674 5.312454 5.149819 14.421937 4.329326 24 C 2.458298 6.707076 8.666891 5.389065 5.514417 25 C 6.425828 1.321831 1.355468 11.754911 4.085937 26 C 3.736965 7.932551 9.813390 4.831605 6.816057 27 C 2.839574 6.436910 8.562847 4.832583 5.543886 28 C 4.874208 8.776150 10.735660 3.509263 7.907743 29 C 4.222311 7.445992 9.601446 3.510154 6.836554 30 C 5.069437 8.560231 10.640031 2.595043 7.917844 31 C 6.470795 9.689111 11.783095 1.159797 9.238639 32 H 3.327372 4.964853 5.983211 10.939419 2.141683 33 H 2.979126 2.709826 4.197645 9.394729 2.163303 34 H 4.022302 3.304601 3.919303 11.035641 2.198466 35 H 2.801598 5.339531 7.099764 9.336601 2.830838 36 H 4.066141 5.523605 6.817848 11.083537 2.769400 37 H 3.278108 6.417183 7.879312 10.198036 3.501886 38 H 3.764958 1.979610 4.051233 9.634215 1.935618 39 H 5.245317 3.494332 4.735887 11.423448 2.708042 40 H 7.562804 6.019142 5.509865 15.016484 4.726897 41 H 7.549743 5.223083 5.517820 13.884496 4.710569 42 H 6.401344 3.228287 2.153198 12.932330 3.916175 43 H 3.355694 7.326266 8.750416 7.731126 5.811797 44 H 7.137750 2.102010 2.151276 11.927016 4.926580 45 H 4.092410 8.385718 10.123150 5.633977 7.123567 46 H 2.467518 5.634033 7.818355 5.651408 4.741053 47 H 5.837900 9.752643 11.655212 3.490705 8.895877 48 H 4.855070 7.537345 9.740967 3.491850 7.150138 11 12 13 14 15 11 C 0.000000 12 C 2.552033 0.000000 13 C 2.524177 2.531276 0.000000 14 C 1.532293 3.913707 3.060515 0.000000 15 C 1.507553 2.912126 3.871492 2.495379 0.000000 16 C 3.142457 3.113826 1.393240 3.781752 4.483845 17 C 3.580916 3.625689 1.395193 3.644601 4.919485 18 C 3.673190 4.429423 5.889083 4.293772 2.218524 19 C 4.426782 4.408945 2.448546 4.804326 5.823879 20 C 4.751980 4.790520 2.438269 4.690114 6.172506 21 C 4.833312 2.528878 3.458277 6.028078 5.429010 22 C 3.917157 4.566771 6.187935 4.771849 2.437536 23 C 5.069689 5.081278 2.793393 5.163480 6.528350 24 C 4.940011 5.542980 7.015418 5.351089 3.586220 25 C 5.614469 3.474422 4.109668 6.532598 6.166195 26 C 6.161058 6.716982 8.321885 6.592190 4.723972 27 C 5.220738 5.734966 6.997212 5.431949 4.124325 28 C 7.353533 7.831383 9.416276 7.675679 5.973104 29 C 6.581874 7.003981 8.263257 6.700172 5.508883 30 C 7.535602 7.957521 9.391899 7.723914 6.302323 31 C 8.916174 9.280880 10.691942 9.037887 7.719476 32 H 1.093762 2.812703 2.638026 2.150688 2.111187 33 H 2.836444 1.091678 3.464586 4.186595 2.624486 34 H 2.752902 1.088811 2.860232 4.226916 3.099198 35 H 2.165531 4.198447 3.525850 1.090340 2.750593 36 H 2.171440 4.241655 2.683003 1.092565 3.447789 37 H 2.164076 4.709082 4.003688 1.092447 2.728943 38 H 3.228460 2.423769 2.716870 3.792559 3.752389 39 H 3.779989 3.850167 2.128688 3.684272 4.948905 40 H 5.131856 5.097416 3.424010 5.569464 6.462725 41 H 5.640535 5.692464 3.422835 5.409401 7.032062 42 H 4.991033 2.865281 3.738220 6.261966 5.594647 43 H 4.952772 5.438512 7.190455 5.815185 3.497549 44 H 6.469534 4.457609 4.913493 7.257847 7.009779 45 H 6.341627 6.929727 8.605852 6.870093 4.848386 46 H 4.573488 5.091721 6.133127 4.709057 3.720997 47 H 8.290714 8.754951 10.409080 8.635066 6.868057 48 H 7.048180 7.406834 8.496952 7.051371 6.142073 16 17 18 19 20 16 C 0.000000 17 C 2.369519 0.000000 18 C 6.629819 6.793395 0.000000 19 C 1.383548 2.782787 7.989852 0.000000 20 C 2.755342 1.390250 8.130668 2.424305 0.000000 21 C 3.577068 4.104723 6.859612 4.295378 4.750345 22 C 6.664499 7.285468 1.367200 8.020500 8.556626 23 C 2.365308 2.384772 8.632287 1.386371 1.385420 24 C 7.897455 7.757658 1.476006 9.247577 9.127933 25 C 4.769045 4.158071 7.292421 5.392568 4.844921 26 C 9.123625 9.123208 2.509978 10.486484 10.488932 27 C 8.064665 7.507129 2.484375 9.365230 8.880499 28 C 10.310676 10.105792 3.780236 11.664995 11.483355 29 C 9.382301 8.667526 3.763339 10.663628 10.028320 30 C 10.428293 9.904053 4.269835 11.747267 11.276764 31 C 11.775075 11.119776 5.705056 13.078177 12.481102 32 H 2.726680 3.873610 4.312282 3.964302 4.839627 33 H 4.156421 4.463388 3.632052 5.478183 5.719680 34 H 2.941851 4.144051 4.737504 4.215310 5.144131 35 H 4.515702 3.843374 4.103487 5.534067 4.984092 36 H 3.302908 3.026712 5.356372 4.088362 3.855844 37 H 4.495028 4.650466 4.327374 5.460421 5.588275 38 H 4.012965 2.859167 4.903285 5.059500 4.178900 39 H 3.349055 1.083046 6.580446 3.865786 2.147173 40 H 2.151674 3.865225 8.645558 1.082489 3.409598 41 H 3.838498 2.163557 8.897098 3.399194 1.083239 42 H 3.457500 4.577883 7.131511 4.098082 5.096004 43 H 7.588433 8.323803 2.211226 8.935118 9.583632 44 H 5.658107 4.706931 8.004954 6.171135 5.288706 45 H 9.264686 9.529915 2.739787 10.629924 10.869985 46 H 7.283177 6.533010 2.672052 8.540624 7.896967 47 H 11.252416 11.142524 4.655212 12.615097 12.518470 48 H 9.705403 8.733527 4.631232 10.931223 10.060279 21 22 23 24 25 21 C 0.000000 22 C 6.916915 0.000000 23 C 4.811513 8.853596 0.000000 24 C 7.861556 2.538814 9.772934 0.000000 25 C 2.093361 7.703977 5.400665 7.987949 0.000000 26 C 8.984142 3.031487 11.083379 1.400227 9.181937 27 C 7.929998 3.765385 9.699893 1.400750 7.697379 28 C 10.012512 4.411843 12.176126 2.421157 9.995395 29 C 9.075010 4.947664 10.925736 2.421474 8.645836 30 C 10.054625 5.209155 12.106384 2.794025 9.753279 31 C 11.284556 6.620329 13.374515 4.229270 10.829597 32 H 4.836284 4.224922 4.849949 5.695215 5.977437 33 H 3.243350 3.842130 6.118385 4.637674 3.879182 34 H 2.648947 4.559640 5.145826 5.997438 4.138948 35 H 6.337929 4.874639 5.702845 4.909557 6.510115 36 H 6.005618 5.794068 4.296725 6.410031 6.498666 37 H 6.908845 4.662197 5.922027 5.397974 7.553635 38 H 3.681410 5.646754 5.092870 5.575799 3.159174 39 H 4.516718 7.260880 3.371135 7.371906 4.111021 40 H 4.816134 8.527275 2.161196 9.969329 6.148747 41 H 5.533111 9.426523 2.143571 9.795026 5.292191 42 H 1.080465 6.988459 4.865333 8.254615 3.153002 43 H 7.662221 1.079936 9.829445 2.942620 8.509311 44 H 3.137510 8.528386 5.979030 8.560657 1.080467 45 H 9.198786 2.742595 11.343722 2.161792 9.621005 46 H 7.241646 4.026074 8.780296 2.146103 6.898249 47 H 10.911654 5.075461 13.174656 3.404314 10.953725 48 H 9.342812 5.886863 11.061176 3.405023 8.678870 26 27 28 29 30 26 C 0.000000 27 C 2.414133 0.000000 28 C 1.385304 2.788655 0.000000 29 C 2.788363 1.385607 2.425839 0.000000 30 C 2.408252 2.408170 1.399997 1.399262 0.000000 31 C 3.719935 3.720794 2.453925 2.454717 1.435247 32 H 6.807553 6.146324 8.076157 7.524558 8.390864 33 H 5.767700 4.863290 6.846726 6.101545 6.990999 34 H 7.060851 6.403714 8.268355 7.712843 8.556794 35 H 6.208369 4.744827 7.157835 5.926251 7.038014 36 H 7.672218 6.409817 8.738537 7.648080 8.729587 37 H 6.504756 5.648894 7.617290 6.896525 7.789807 38 H 6.930091 5.168280 7.770173 6.242284 7.472648 39 H 8.764800 6.942689 9.638409 8.008972 9.303897 40 H 11.151070 10.194983 12.379220 11.521545 12.550374 41 H 11.178540 9.418186 12.098479 10.485430 11.784735 42 H 9.313112 8.485522 10.424446 9.689689 10.596509 43 H 2.926938 4.301609 4.256363 5.301429 5.283506 44 H 9.755856 8.118998 10.459296 8.945407 10.089768 45 H 1.084417 3.402553 2.132032 3.872629 3.385541 46 H 3.391980 1.083346 3.871929 2.147042 3.394222 47 H 2.147228 3.872715 1.084079 3.407541 2.157055 48 H 3.872586 2.147823 3.407532 1.084234 2.156079 31 32 33 34 35 31 C 0.000000 32 H 9.797413 0.000000 33 H 8.306438 3.292053 0.000000 34 H 9.920608 2.586907 1.778472 0.000000 35 H 8.287687 3.057948 4.294017 4.738106 0.000000 36 H 10.016779 2.495790 4.741567 4.522042 1.776384 37 H 9.108971 2.474834 4.899304 4.860414 1.774627 38 H 8.638944 4.036812 2.579571 3.477589 3.496054 39 H 10.449858 4.339063 4.483908 4.589127 3.564700 40 H 13.908625 4.482831 6.165266 4.699862 6.396880 41 H 12.924003 5.823829 6.562105 6.138814 5.555061 42 H 11.875352 4.757379 3.641652 2.546497 6.733321 43 H 6.623314 5.161575 4.671973 5.336836 5.932230 44 H 11.068848 6.916265 4.767707 5.190466 7.117316 45 H 4.583915 6.834199 6.011456 7.110276 6.645033 46 H 4.598890 5.582264 4.327718 5.867908 3.934717 47 H 2.674492 8.952198 7.756606 9.125538 8.161081 48 H 2.675414 8.055621 6.559818 8.216570 6.168713 36 37 38 39 40 36 H 0.000000 37 H 1.772646 0.000000 38 H 3.990787 4.827347 0.000000 39 H 3.216600 4.745805 2.355206 0.000000 40 H 4.878948 6.092361 6.042069 4.948190 0.000000 41 H 4.542662 6.308677 4.719708 2.497777 4.297130 42 H 6.220258 7.037401 4.499026 5.171557 4.392041 43 H 6.833285 5.628623 6.634296 8.317335 9.376755 44 H 7.192064 8.310960 3.684848 4.491542 6.959335 45 H 7.957791 6.673446 7.480346 9.282515 11.206516 46 H 5.609714 5.083909 4.216739 5.913705 9.422035 47 H 9.710382 8.507983 8.814490 10.700412 13.292568 48 H 7.914086 7.339699 6.301890 7.969087 11.846605 41 42 43 44 45 41 H 0.000000 42 H 5.971881 0.000000 43 H 10.471387 7.669932 0.000000 44 H 5.535424 4.168865 9.334778 0.000000 45 H 11.630407 9.407663 2.288195 10.277314 0.000000 46 H 8.390936 7.861370 4.767654 7.292775 4.294241 47 H 13.153820 11.279280 4.713023 11.426486 2.456188 48 H 10.412818 10.048480 6.318584 8.855265 4.956822 46 47 48 46 H 0.000000 47 H 4.955997 0.000000 48 H 2.480404 4.301983 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2800761 0.0628784 0.0597363 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.4056281546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3101.3636101441 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.008608 -0.009802 -0.009488 Rot= 0.999999 0.000831 0.000173 -0.000623 Ang= 0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1855. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3415 3123. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1855. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3047 362. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99256133 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000024198 -0.000004081 -0.000274659 2 9 -0.000291294 0.000902562 -0.000318076 3 9 -0.000691080 -0.000117882 -0.000175517 4 8 0.000617742 -0.001107565 0.000219726 5 7 -0.000282805 0.000694303 -0.000356564 6 7 0.000687648 0.000488263 -0.000429516 7 7 0.000199434 -0.000482314 -0.000488482 8 7 -0.001063261 0.001202118 0.000148034 9 7 0.000105365 0.000005693 -0.000015551 10 6 -0.000137869 -0.000909242 -0.000004644 11 6 -0.000039553 0.000506582 0.000097883 12 6 0.000440587 -0.000652741 -0.000591067 13 6 -0.000153256 0.000241355 -0.000167457 14 6 0.000192153 0.000294755 0.000109548 15 6 -0.000281903 0.000075626 0.000385385 16 6 0.000313198 -0.000038195 0.000969885 17 6 0.000246424 0.000451605 0.000556505 18 6 -0.000245144 -0.000424651 -0.000433612 19 6 -0.000428678 -0.000056967 -0.000273736 20 6 -0.000473226 0.000039716 -0.000105946 21 6 0.000555385 -0.000223735 -0.001197259 22 6 -0.000184703 0.000130431 0.000178354 23 6 0.001107269 0.000212749 0.000335769 24 6 -0.000280775 0.000168291 -0.000247422 25 6 -0.000244409 -0.000996823 0.001625678 26 6 -0.000122751 -0.000061164 0.000010605 27 6 -0.000160783 -0.000353288 0.000748419 28 6 0.000218176 0.000154630 -0.000264472 29 6 0.000279403 0.000152178 -0.000204725 30 6 -0.000066440 -0.000118940 0.000286526 31 6 -0.000036510 0.000032104 -0.000095717 32 1 0.000479547 0.000056227 -0.000407855 33 1 0.000061281 -0.000051758 0.000207900 34 1 -0.000459217 -0.000405994 0.000335661 35 1 0.000055883 -0.000022014 -0.000259431 36 1 0.000074994 -0.000018569 -0.000000920 37 1 0.000082757 -0.000011765 -0.000037539 38 1 0.000497255 0.000523483 0.000353395 39 1 -0.000399290 -0.000408661 -0.000302606 40 1 0.000059083 -0.000038028 -0.000019808 41 1 0.000101307 0.000003963 0.000045409 42 1 -0.000057266 0.000256663 -0.000042802 43 1 -0.000175767 0.000018992 0.000058361 44 1 -0.000022889 -0.000105009 0.000129163 45 1 0.000054172 0.000023309 -0.000061030 46 1 -0.000074030 0.000032603 -0.000090464 47 1 -0.000051875 -0.000006246 -0.000022491 48 1 -0.000028485 -0.000052567 0.000087160 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625678 RMS 0.000404741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001991968 RMS 0.000395598 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 1.13D-05 DEPred=-2.27D-04 R=-5.00D-02 Trust test=-5.00D-02 RLast= 2.33D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00224 0.00238 0.00344 0.00579 0.00685 Eigenvalues --- 0.01066 0.01090 0.01231 0.01386 0.01610 Eigenvalues --- 0.01610 0.01684 0.01705 0.01745 0.01791 Eigenvalues --- 0.02000 0.02095 0.02104 0.02154 0.02160 Eigenvalues --- 0.02180 0.02187 0.02190 0.02202 0.02205 Eigenvalues --- 0.02214 0.02219 0.02244 0.02250 0.02263 Eigenvalues --- 0.02276 0.02279 0.02290 0.02373 0.02428 Eigenvalues --- 0.02484 0.02543 0.02566 0.03738 0.04506 Eigenvalues --- 0.04814 0.04983 0.05409 0.05613 0.05674 Eigenvalues --- 0.05769 0.06384 0.07001 0.09209 0.12612 Eigenvalues --- 0.14538 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16872 Eigenvalues --- 0.16964 0.17930 0.18309 0.21806 0.22002 Eigenvalues --- 0.22344 0.22549 0.23310 0.23633 0.23821 Eigenvalues --- 0.23902 0.23998 0.24530 0.24644 0.24835 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26079 0.27296 0.28271 0.28931 Eigenvalues --- 0.29244 0.29989 0.31769 0.32882 0.34244 Eigenvalues --- 0.34502 0.34510 0.34588 0.34779 0.34979 Eigenvalues --- 0.35127 0.35388 0.35485 0.35492 0.35527 Eigenvalues --- 0.35615 0.35630 0.35716 0.35931 0.35990 Eigenvalues --- 0.36035 0.38492 0.40072 0.41920 0.42554 Eigenvalues --- 0.42972 0.43210 0.44484 0.45668 0.45821 Eigenvalues --- 0.46793 0.46880 0.47321 0.47451 0.47596 Eigenvalues --- 0.47798 0.48099 0.48253 0.49409 0.51715 Eigenvalues --- 0.52941 0.53391 0.54908 0.56345 0.58320 Eigenvalues --- 0.61080 0.65347 1.28056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.15650565D-04. DidBck=T Rises=T En-DIIS coefs: 0.49376 0.50624 Iteration 1 RMS(Cart)= 0.04915133 RMS(Int)= 0.00083731 Iteration 2 RMS(Cart)= 0.00143358 RMS(Int)= 0.00000427 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000422 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30148 -0.00036 0.00125 -0.00286 -0.00161 3.29987 R2 3.24396 -0.00030 0.00122 -0.00271 -0.00148 3.24248 R3 2.55805 -0.00055 0.00129 -0.00287 -0.00158 2.55647 R4 2.53113 0.00072 -0.00184 0.00399 0.00216 2.53328 R5 2.65600 -0.00009 -0.00229 0.00413 0.00184 2.65785 R6 1.83717 0.00037 0.00002 0.00030 0.00032 1.83749 R7 2.55823 -0.00072 -0.00121 0.00162 0.00041 2.55864 R8 2.73684 0.00080 -0.00064 0.00218 0.00154 2.73838 R9 2.53474 0.00015 0.00175 -0.00309 -0.00134 2.53339 R10 2.44932 0.00046 -0.00159 0.00328 0.00168 2.45100 R11 2.60682 -0.00038 -0.00141 0.00224 0.00083 2.60765 R12 2.49790 0.00036 0.00060 -0.00082 -0.00023 2.49767 R13 2.49928 -0.00014 -0.00263 0.00476 0.00212 2.50141 R14 2.56146 -0.00046 -0.00130 0.00198 0.00068 2.56214 R15 2.19170 0.00010 -0.00046 0.00088 0.00042 2.19212 R16 2.94888 -0.00096 -0.00110 0.00033 -0.00077 2.94811 R17 2.92824 -0.00078 -0.00082 0.00017 -0.00064 2.92760 R18 2.90269 0.00029 -0.00019 0.00084 0.00065 2.90333 R19 2.89561 -0.00001 -0.00038 0.00070 0.00031 2.89593 R20 2.84886 -0.00042 -0.00104 0.00129 0.00025 2.84911 R21 2.06691 -0.00060 0.00074 -0.00219 -0.00145 2.06546 R22 2.06297 0.00007 0.00027 -0.00041 -0.00014 2.06284 R23 2.05755 0.00060 0.00057 -0.00023 0.00033 2.05789 R24 2.63284 0.00026 -0.00036 0.00095 0.00060 2.63344 R25 2.63653 0.00003 -0.00058 0.00112 0.00054 2.63707 R26 2.06044 0.00021 -0.00004 0.00036 0.00032 2.06076 R27 2.06465 -0.00007 0.00012 -0.00031 -0.00019 2.06446 R28 2.06443 0.00003 0.00018 -0.00030 -0.00011 2.06431 R29 2.61453 0.00019 -0.00008 0.00034 0.00026 2.61479 R30 2.62719 0.00017 -0.00022 0.00057 0.00035 2.62754 R31 2.04666 -0.00018 0.00012 -0.00047 -0.00034 2.04632 R32 2.58363 0.00025 0.00014 -0.00004 0.00010 2.58373 R33 2.78925 -0.00021 -0.00052 0.00067 0.00015 2.78940 R34 2.61986 -0.00029 -0.00003 -0.00025 -0.00028 2.61958 R35 2.04561 -0.00004 -0.00016 0.00024 0.00008 2.04569 R36 2.61807 -0.00023 -0.00012 -0.00003 -0.00015 2.61791 R37 2.04703 -0.00007 -0.00015 0.00018 0.00003 2.04706 R38 2.04178 -0.00011 0.00006 -0.00027 -0.00020 2.04158 R39 2.04078 -0.00007 -0.00025 0.00037 0.00012 2.04091 R40 2.64605 0.00007 -0.00097 0.00186 0.00090 2.64694 R41 2.64703 -0.00054 -0.00130 0.00183 0.00053 2.64756 R42 2.04179 -0.00016 -0.00033 0.00040 0.00007 2.04185 R43 2.61784 0.00023 0.00020 -0.00013 0.00007 2.61791 R44 2.04925 -0.00006 0.00048 -0.00097 -0.00049 2.04876 R45 2.61842 0.00027 0.00036 -0.00041 -0.00004 2.61837 R46 2.04723 0.00011 0.00054 -0.00085 -0.00031 2.04692 R47 2.64561 -0.00024 -0.00095 0.00151 0.00056 2.64617 R48 2.04861 -0.00005 0.00010 -0.00025 -0.00016 2.04846 R49 2.64422 -0.00007 -0.00060 0.00105 0.00045 2.64467 R50 2.04891 -0.00010 0.00002 -0.00018 -0.00015 2.04875 R51 2.71222 0.00011 0.00091 -0.00155 -0.00064 2.71159 A1 1.56121 -0.00009 -0.00140 0.00238 0.00098 1.56219 A2 1.87787 0.00005 -0.00001 0.00019 0.00017 1.87804 A3 2.09608 0.00060 -0.00034 0.00172 0.00137 2.09745 A4 1.91059 -0.00017 -0.00083 0.00108 0.00026 1.91085 A5 2.26934 -0.00044 0.00088 -0.00253 -0.00165 2.26769 A6 1.95459 -0.00041 0.00045 -0.00156 -0.00111 1.95348 A7 1.79384 -0.00067 -0.00220 0.00270 0.00050 1.79434 A8 1.79459 -0.00137 -0.00299 0.00273 -0.00026 1.79432 A9 1.87957 -0.00156 -0.00235 -0.00015 -0.00251 1.87706 A10 1.90232 0.00080 -0.00044 0.00205 0.00161 1.90394 A11 1.92663 0.00093 0.00209 0.00100 0.00309 1.92972 A12 1.92484 0.00036 0.00004 -0.00067 -0.00062 1.92422 A13 1.90599 0.00149 0.00075 0.00356 0.00431 1.91030 A14 1.92404 -0.00199 -0.00013 -0.00566 -0.00579 1.91825 A15 1.94429 0.00009 -0.00158 0.00271 0.00114 1.94543 A16 1.96123 -0.00039 -0.00265 0.00285 0.00021 1.96144 A17 1.85446 0.00022 0.00117 -0.00023 0.00093 1.85539 A18 1.92589 0.00006 -0.00113 0.00129 0.00018 1.92607 A19 1.89924 0.00002 0.00343 -0.00496 -0.00154 1.89770 A20 1.87509 0.00001 0.00117 -0.00223 -0.00106 1.87402 A21 1.93296 -0.00018 0.00052 -0.00147 -0.00095 1.93201 A22 1.89510 0.00039 0.00170 0.00003 0.00172 1.89682 A23 1.88025 -0.00017 0.00003 -0.00253 -0.00251 1.87774 A24 1.89788 0.00015 -0.00194 0.00543 0.00349 1.90137 A25 1.94920 -0.00019 -0.00103 -0.00036 -0.00140 1.94781 A26 1.90763 0.00002 0.00085 -0.00118 -0.00033 1.90730 A27 2.14695 -0.00096 0.00083 -0.00342 -0.00261 2.14434 A28 2.10515 0.00109 -0.00070 0.00334 0.00261 2.10776 A29 2.03109 -0.00013 -0.00013 0.00008 -0.00006 2.03102 A30 1.92302 0.00020 -0.00284 0.00584 0.00300 1.92603 A31 1.92889 0.00002 0.00012 -0.00017 -0.00005 1.92884 A32 1.91885 0.00000 0.00080 -0.00148 -0.00068 1.91817 A33 1.90122 -0.00011 0.00076 -0.00175 -0.00099 1.90023 A34 1.89860 -0.00010 0.00041 -0.00104 -0.00064 1.89797 A35 1.89266 -0.00001 0.00081 -0.00153 -0.00072 1.89194 A36 1.98462 0.00030 0.00074 -0.00076 -0.00002 1.98460 A37 2.11520 -0.00041 0.00042 -0.00160 -0.00117 2.11403 A38 2.18333 0.00011 -0.00115 0.00229 0.00115 2.18448 A39 2.08193 -0.00004 0.00020 -0.00049 -0.00030 2.08163 A40 2.04197 0.00003 -0.00020 0.00039 0.00018 2.04215 A41 2.15928 0.00001 -0.00001 0.00009 0.00008 2.15936 A42 2.13236 -0.00001 -0.00012 0.00023 0.00011 2.13248 A43 2.05685 0.00050 -0.00183 0.00485 0.00302 2.05987 A44 2.09396 -0.00050 0.00193 -0.00508 -0.00315 2.09081 A45 2.00278 0.00016 -0.00027 0.00077 0.00050 2.00328 A46 2.07342 -0.00031 -0.00224 0.00356 0.00132 2.07474 A47 2.20693 0.00015 0.00248 -0.00430 -0.00182 2.20511 A48 2.04697 -0.00005 0.00061 -0.00124 -0.00063 2.04634 A49 2.11224 -0.00001 0.00032 -0.00063 -0.00031 2.11192 A50 2.12398 0.00006 -0.00093 0.00188 0.00094 2.12492 A51 2.06729 0.00002 0.00085 -0.00156 -0.00072 2.06657 A52 2.12098 -0.00010 0.00058 -0.00132 -0.00074 2.12024 A53 2.09492 0.00007 -0.00143 0.00289 0.00146 2.09638 A54 1.92593 0.00093 0.00242 -0.00255 -0.00013 1.92580 A55 2.14081 -0.00024 -0.00051 0.00065 0.00014 2.14095 A56 2.21644 -0.00070 -0.00191 0.00189 -0.00003 2.21641 A57 1.92155 0.00004 0.00047 -0.00083 -0.00036 1.92119 A58 2.11197 -0.00018 0.00049 -0.00140 -0.00091 2.11106 A59 2.24958 0.00014 -0.00095 0.00224 0.00128 2.25086 A60 2.06905 -0.00008 0.00039 -0.00084 -0.00044 2.06861 A61 2.08477 -0.00008 0.00080 -0.00160 -0.00079 2.08397 A62 2.12936 0.00015 -0.00120 0.00244 0.00124 2.13060 A63 2.12087 0.00034 0.00222 -0.00343 -0.00121 2.11965 A64 2.08435 -0.00026 -0.00209 0.00339 0.00130 2.08564 A65 2.07797 -0.00009 -0.00013 0.00004 -0.00008 2.07789 A66 1.99973 0.00127 0.00355 -0.00394 -0.00039 1.99934 A67 2.12524 -0.00061 -0.00132 0.00121 -0.00011 2.12513 A68 2.15819 -0.00066 -0.00223 0.00273 0.00050 2.15869 A69 2.10711 0.00004 0.00019 -0.00026 -0.00007 2.10704 A70 2.10137 0.00004 -0.00081 0.00162 0.00081 2.10218 A71 2.07463 -0.00008 0.00061 -0.00133 -0.00072 2.07391 A72 2.10653 0.00011 -0.00081 0.00170 0.00089 2.10741 A73 2.07642 -0.00001 -0.00206 0.00384 0.00178 2.07821 A74 2.10023 -0.00010 0.00287 -0.00554 -0.00267 2.09756 A75 2.08881 -0.00000 0.00094 -0.00172 -0.00078 2.08803 A76 2.09998 -0.00001 0.00125 -0.00235 -0.00111 2.09888 A77 2.09438 0.00001 -0.00219 0.00407 0.00188 2.09626 A78 2.08923 0.00001 0.00186 -0.00344 -0.00158 2.08765 A79 2.10030 -0.00003 0.00031 -0.00067 -0.00035 2.09995 A80 2.09365 0.00003 -0.00218 0.00411 0.00193 2.09558 A81 2.09670 -0.00007 -0.00206 0.00369 0.00163 2.09833 A82 2.09224 0.00008 0.00066 -0.00106 -0.00040 2.09184 A83 2.09425 -0.00001 0.00140 -0.00263 -0.00123 2.09302 A84 3.14203 -0.00008 -0.00091 -0.00073 -0.00164 3.14039 A85 3.14053 0.00003 0.00017 0.00051 0.00068 3.14121 D1 0.00643 0.00003 0.00028 0.00033 0.00060 0.00703 D2 3.13957 0.00004 0.00534 -0.00842 -0.00309 3.13647 D3 -0.00341 -0.00009 -0.00154 0.00047 -0.00107 -0.00447 D4 3.12493 -0.00004 -0.00118 0.00104 -0.00014 3.12479 D5 -2.83808 0.00088 0.01241 -0.00819 0.00423 -2.83385 D6 -0.74984 0.00086 0.01087 -0.00792 0.00294 -0.74690 D7 1.36577 -0.00051 0.01173 -0.01298 -0.00125 1.36452 D8 3.03329 0.00005 0.00059 0.00054 0.00113 3.03443 D9 0.00766 0.00017 0.00278 -0.00136 0.00143 0.00909 D10 -1.04170 -0.00011 0.00222 -0.00173 0.00049 -1.04121 D11 1.04100 0.00021 0.00120 0.00407 0.00527 1.04627 D12 3.10511 0.00034 0.00316 0.00127 0.00443 3.10954 D13 1.95696 -0.00022 -0.00066 0.00099 0.00033 1.95729 D14 -2.24353 0.00010 -0.00167 0.00678 0.00511 -2.23841 D15 -0.17941 0.00024 0.00028 0.00399 0.00427 -0.17515 D16 -0.01367 -0.00021 -0.00299 0.00121 -0.00177 -0.01544 D17 3.13086 0.00001 -0.00329 0.00566 0.00238 3.13324 D18 -3.02417 -0.00016 -0.00037 -0.00135 -0.00172 -3.02588 D19 0.12036 0.00005 -0.00067 0.00310 0.00243 0.12280 D20 -0.00751 0.00005 0.00108 -0.00102 0.00005 -0.00746 D21 -3.14026 0.00004 -0.00421 0.00815 0.00394 -3.13632 D22 0.00487 -0.00013 -0.00236 0.00144 -0.00092 0.00395 D23 -3.12659 -0.00004 -0.00002 -0.00039 -0.00040 -3.12699 D24 0.00062 -0.00010 -0.00183 0.00117 -0.00066 -0.00004 D25 3.13555 -0.00005 -0.00154 0.00186 0.00033 3.13588 D26 0.01302 0.00012 0.00170 -0.00044 0.00126 0.01428 D27 -3.13167 -0.00010 0.00202 -0.00513 -0.00311 -3.13478 D28 -0.00850 -0.00001 0.00014 -0.00048 -0.00035 -0.00885 D29 3.13990 -0.00007 -0.00017 -0.00119 -0.00135 3.13855 D30 -0.93502 -0.00004 0.02324 -0.02115 0.00209 -0.93293 D31 1.23632 -0.00018 0.01857 -0.01521 0.00336 1.23968 D32 -3.00092 -0.00025 0.01927 -0.01651 0.00276 -2.99816 D33 -3.00891 -0.00028 0.02515 -0.02316 0.00199 -3.00692 D34 -0.83757 -0.00042 0.02048 -0.01721 0.00326 -0.83430 D35 1.20838 -0.00048 0.02118 -0.01852 0.00266 1.21104 D36 1.15744 0.00101 0.02480 -0.01801 0.00679 1.16423 D37 -2.95440 0.00086 0.02013 -0.01207 0.00806 -2.94634 D38 -0.90846 0.00080 0.02083 -0.01337 0.00746 -0.90100 D39 1.21073 0.00103 0.01485 0.01251 0.02737 1.23810 D40 -0.87029 0.00057 0.01368 0.00997 0.02365 -0.84664 D41 -2.97681 0.00057 0.01455 0.00807 0.02262 -2.95418 D42 -3.01251 -0.00017 0.01175 0.01317 0.02492 -2.98759 D43 1.18966 -0.00063 0.01057 0.01063 0.02120 1.21086 D44 -0.91686 -0.00064 0.01145 0.00872 0.02017 -0.89669 D45 -0.90645 0.00062 0.01264 0.01351 0.02614 -0.88031 D46 -2.98747 0.00016 0.01146 0.01097 0.02242 -2.96505 D47 1.18920 0.00016 0.01233 0.00906 0.02140 1.21060 D48 -3.11565 0.00058 0.03425 0.04006 0.07431 -3.04133 D49 0.02562 0.00024 0.03409 0.02889 0.06299 0.08861 D50 1.10431 0.00103 0.03542 0.03749 0.07290 1.17721 D51 -2.03760 0.00069 0.03526 0.02632 0.06157 -1.97603 D52 -1.01301 0.00089 0.03496 0.03960 0.07456 -0.93844 D53 2.12826 0.00054 0.03480 0.02844 0.06324 2.19150 D54 1.12425 -0.00027 -0.00427 0.00186 -0.00241 1.12185 D55 -0.97781 -0.00027 -0.00345 0.00036 -0.00309 -0.98090 D56 -3.06654 -0.00027 -0.00504 0.00331 -0.00173 -3.06827 D57 -1.06685 0.00012 0.00115 -0.00481 -0.00365 -1.07050 D58 3.11427 0.00012 0.00197 -0.00631 -0.00434 3.10993 D59 1.02555 0.00012 0.00038 -0.00336 -0.00298 1.02257 D60 -3.12011 0.00006 -0.00167 0.00012 -0.00155 -3.12166 D61 1.06101 0.00006 -0.00085 -0.00138 -0.00224 1.05878 D62 -1.02771 0.00006 -0.00244 0.00156 -0.00087 -1.02859 D63 1.92992 0.00002 -0.00340 0.00473 0.00134 1.93126 D64 -1.22113 0.00003 0.00227 -0.00508 -0.00281 -1.22394 D65 -2.17178 -0.00010 -0.00825 0.01138 0.00313 -2.16866 D66 0.96035 -0.00009 -0.00259 0.00157 -0.00102 0.95932 D67 -0.10370 -0.00004 -0.00406 0.00481 0.00075 -0.10295 D68 3.02843 -0.00003 0.00160 -0.00500 -0.00340 3.02503 D69 -0.00394 0.00032 0.00264 -0.00063 0.00202 -0.00192 D70 3.13516 -0.00014 0.00041 -0.00592 -0.00549 3.12968 D71 3.13797 0.00065 0.00279 0.01009 0.01288 -3.13234 D72 -0.00612 0.00019 0.00057 0.00481 0.00537 -0.00074 D73 -3.13724 0.00013 -0.00055 0.00579 0.00526 -3.13198 D74 0.00880 0.00037 0.00157 0.00724 0.00883 0.01762 D75 0.00405 -0.00019 -0.00069 -0.00466 -0.00536 -0.00131 D76 -3.13310 0.00004 0.00142 -0.00321 -0.00179 -3.13489 D77 -3.14022 -0.00052 -0.00247 -0.00679 -0.00925 3.13371 D78 0.00213 -0.00041 -0.00186 -0.00537 -0.00724 -0.00510 D79 0.00381 -0.00007 -0.00030 -0.00161 -0.00191 0.00191 D80 -3.13702 0.00004 0.00031 -0.00020 0.00011 -3.13691 D81 0.00009 0.00007 0.00056 0.00142 0.00198 0.00207 D82 3.14095 0.00011 0.00040 0.00225 0.00265 -3.13958 D83 3.13715 -0.00016 -0.00161 -0.00003 -0.00163 3.13552 D84 -0.00517 -0.00012 -0.00177 0.00080 -0.00096 -0.00613 D85 0.00005 0.00014 0.00252 -0.00117 0.00135 0.00139 D86 -3.12695 0.00009 0.00211 -0.00175 0.00035 -3.12660 D87 3.13060 0.00004 -0.00008 0.00088 0.00080 3.13141 D88 0.00361 -0.00001 -0.00049 0.00030 -0.00019 0.00342 D89 -2.93988 -0.00003 -0.00230 0.00365 0.00135 -2.93853 D90 0.20473 -0.00006 -0.00268 0.00347 0.00079 0.20552 D91 0.21315 0.00008 0.00037 0.00154 0.00191 0.21507 D92 -2.92543 0.00005 -0.00000 0.00136 0.00136 -2.92407 D93 -3.14129 0.00000 -0.00042 0.00092 0.00050 -3.14080 D94 0.00077 -0.00006 0.00013 -0.00198 -0.00185 -0.00108 D95 -0.00047 -0.00011 -0.00103 -0.00051 -0.00154 -0.00200 D96 -3.14159 -0.00017 -0.00048 -0.00340 -0.00388 3.13772 D97 3.13944 -0.00001 0.00030 -0.00086 -0.00056 3.13887 D98 -0.00263 0.00006 -0.00026 0.00207 0.00180 -0.00083 D99 -0.00143 -0.00005 0.00045 -0.00168 -0.00123 -0.00266 D100 3.13968 0.00002 -0.00011 0.00124 0.00114 3.14082 D101 -3.12952 -0.00003 0.00022 -0.00120 -0.00098 -3.13050 D102 0.02484 -0.00002 0.00138 -0.00306 -0.00168 0.02316 D103 0.00907 0.00000 0.00059 -0.00101 -0.00042 0.00865 D104 -3.11976 0.00001 0.00175 -0.00288 -0.00113 -3.12088 D105 3.13148 0.00003 -0.00047 0.00166 0.00119 3.13267 D106 -0.00779 0.00002 -0.00150 0.00335 0.00185 -0.00595 D107 -0.00717 0.00000 -0.00084 0.00149 0.00065 -0.00652 D108 3.13674 -0.00001 -0.00188 0.00319 0.00131 3.13805 D109 -0.00467 -0.00000 0.00006 -0.00024 -0.00018 -0.00485 D110 -3.14033 0.00001 0.00048 -0.00064 -0.00015 -3.14048 D111 3.12435 -0.00002 -0.00109 0.00162 0.00053 3.12488 D112 -0.01131 0.00000 -0.00067 0.00122 0.00055 -0.01076 D113 0.00092 0.00000 0.00044 -0.00072 -0.00028 0.00064 D114 -3.13824 -0.00002 -0.00022 0.00007 -0.00015 -3.13839 D115 3.14016 0.00001 0.00148 -0.00242 -0.00094 3.13922 D116 0.00101 -0.00001 0.00082 -0.00163 -0.00081 0.00020 D117 -0.00172 0.00001 -0.00047 0.00102 0.00055 -0.00117 D118 -3.14121 0.00003 0.00024 0.00019 0.00044 -3.14077 D119 3.13396 -0.00001 -0.00088 0.00140 0.00052 3.13448 D120 -0.00553 0.00001 -0.00016 0.00057 0.00040 -0.00513 D121 0.00359 -0.00001 0.00022 -0.00055 -0.00033 0.00326 D122 -3.14012 -0.00003 -0.00049 0.00029 -0.00021 -3.14032 D123 -3.14044 0.00001 0.00088 -0.00134 -0.00046 -3.14089 D124 -0.00095 -0.00001 0.00017 -0.00051 -0.00034 -0.00129 Item Value Threshold Converged? Maximum Force 0.001992 0.000002 NO RMS Force 0.000396 0.000001 NO Maximum Displacement 0.327083 0.000006 NO RMS Displacement 0.049389 0.000004 NO Predicted change in Energy=-2.147760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.774453 -1.696881 2.598536 2 9 0 -3.567246 -0.934628 1.771004 3 9 0 -6.980609 -0.953954 -1.426024 4 8 0 -0.806434 0.253476 -1.252745 5 7 0 -2.142591 2.015309 0.720769 6 7 0 1.560842 -1.049548 0.250034 7 7 0 -1.866981 2.741328 -0.388364 8 7 0 -3.703638 3.544845 0.639050 9 7 0 8.642929 0.971307 -1.683567 10 6 0 -1.511202 -0.213266 -0.128637 11 6 0 -0.874595 -1.573300 0.294295 12 6 0 -1.378452 0.820402 1.017653 13 6 0 -2.993544 -0.426823 -0.471436 14 6 0 -0.819014 -2.555849 -0.880414 15 6 0 0.495361 -1.402186 0.900143 16 6 0 -3.948022 -0.773514 0.482909 17 6 0 -3.454403 -0.265062 -1.778648 18 6 0 2.667511 -0.983386 1.071656 19 6 0 -5.289288 -0.956830 0.196577 20 6 0 -4.791001 -0.439853 -2.119619 21 6 0 -3.243822 2.501223 1.311039 22 6 0 2.429540 -1.300480 2.380167 23 6 0 -5.686593 -0.783539 -1.120137 24 6 0 3.962652 -0.577231 0.491587 25 6 0 -2.830847 3.645680 -0.393586 26 6 0 5.159727 -0.720164 1.204710 27 6 0 4.000342 -0.033619 -0.799130 28 6 0 6.365431 -0.321886 0.650802 29 6 0 5.200467 0.366026 -1.364661 30 6 0 6.388339 0.224232 -0.638405 31 6 0 7.634705 0.637378 -1.217064 32 1 0 -1.524416 -1.988638 1.068804 33 1 0 -0.327724 1.095469 1.126799 34 1 0 -1.745604 0.421204 1.961969 35 1 0 -0.160054 -2.175895 -1.661833 36 1 0 -1.815929 -2.706407 -1.301092 37 1 0 -0.439057 -3.521699 -0.539717 38 1 0 -0.998391 1.202006 -1.347197 39 1 0 -2.734071 -0.001795 -2.543113 40 1 0 -5.994286 -1.221980 0.974105 41 1 0 -5.136101 -0.313160 -3.138588 42 1 0 -3.659193 2.073995 2.212214 43 1 0 3.117911 -1.311672 3.212288 44 1 0 -2.898524 4.400335 -1.163911 45 1 0 5.159105 -1.155759 2.197511 46 1 0 3.075205 0.073971 -1.352150 47 1 0 7.287477 -0.436939 1.209052 48 1 0 5.221234 0.788572 -2.362864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.485108 0.000000 3 F 8.768695 4.676795 0.000000 4 O 4.597332 4.263418 6.293516 0.000000 5 N 5.080897 3.440170 6.068910 2.963803 0.000000 6 N 2.559865 5.350126 8.704867 3.091960 4.830151 7 N 5.966276 4.589817 6.393828 2.839247 1.353972 8 N 7.167187 4.622294 5.936520 4.775541 2.187013 9 N 9.347115 12.831798 15.743822 9.486378 11.099469 10 C 3.855231 2.890730 5.669766 1.406472 2.467122 11 C 2.836222 3.136708 6.373892 2.394805 3.829858 12 C 3.670273 2.904907 6.364280 2.409008 1.449086 13 C 5.023502 2.369712 4.133497 2.420062 2.847716 14 C 3.921741 4.148633 6.389758 2.833918 5.021068 15 C 1.746218 4.181123 7.842328 3.011779 4.320907 16 C 5.256448 1.352826 3.587920 3.733199 3.330720 17 C 6.252444 3.614011 3.610131 2.749035 3.628778 18 C 2.534582 6.274047 9.966218 4.359010 5.679117 19 C 6.563995 2.333397 2.343802 4.864294 4.360057 20 C 7.403741 4.108446 2.353669 4.136296 4.594530 21 C 5.952164 3.481557 5.778697 4.191207 1.340613 22 C 1.715848 6.038740 10.156677 5.107286 5.886633 23 C 7.510515 3.587918 1.340555 4.990885 4.876724 24 C 3.982144 7.646177 11.116390 5.145577 6.636850 25 C 7.105909 5.119272 6.280373 4.042703 2.091313 26 C 4.703972 8.747957 12.424298 6.525499 7.812865 27 C 4.971613 8.042748 11.037269 4.836661 6.651602 28 C 6.078102 10.014409 13.521447 7.442459 8.823481 29 C 6.289047 9.401962 12.252540 6.008998 7.809586 30 C 6.759008 10.308341 13.443856 7.221014 8.822249 31 C 8.189666 11.699721 14.703178 8.449941 10.062276 32 H 2.776688 2.403576 6.088086 3.306382 4.066308 33 H 3.343355 3.876957 7.414710 2.569114 2.074779 34 H 3.352938 2.278843 6.385517 3.353291 2.058967 35 H 4.387882 4.993403 6.933161 2.546959 5.212814 36 H 4.789188 3.955262 5.455330 3.127671 5.146770 37 H 3.827688 4.670967 7.083132 3.859446 5.928686 38 H 5.207238 4.570273 6.359348 0.972356 2.499428 39 H 6.451326 4.491766 4.493059 2.333666 3.882201 40 H 6.977115 2.570630 2.608695 5.835206 5.037835 41 H 8.352479 5.191495 2.597250 4.756415 5.410869 42 H 5.833178 3.042192 5.782478 4.843394 2.127894 43 H 2.452931 6.849145 11.118543 6.147088 6.704427 44 H 8.051262 6.125581 6.737992 4.645554 3.132379 45 H 4.436080 8.739566 12.670572 7.034051 8.096369 46 H 4.902784 7.409016 10.108486 3.887059 5.940637 47 H 6.777729 10.880649 14.518582 8.488140 9.755928 48 H 7.111036 9.863857 12.361191 6.152355 8.077102 6 7 8 9 10 6 N 0.000000 7 N 5.150560 0.000000 8 N 6.998181 2.252671 0.000000 9 N 7.614370 10.736328 12.824016 0.000000 10 C 3.206277 2.987250 4.418090 10.340570 0.000000 11 C 2.491512 4.479606 5.858135 10.048395 1.560074 12 C 3.567269 2.430123 3.601724 10.380147 1.549217 13 C 4.653036 3.363514 4.184682 11.782680 1.536378 14 C 3.034893 5.422216 6.917246 10.129870 2.555775 15 C 1.297014 4.940609 6.494065 8.870845 2.549159 16 C 5.520689 4.176596 4.328086 12.894575 2.574094 17 C 5.466594 3.673034 4.519157 12.160719 2.549754 18 C 1.379911 6.047046 7.828382 6.864234 4.415363 19 C 6.850967 5.072545 4.793240 14.190114 3.864271 20 C 6.806827 4.654788 4.966934 13.514881 3.843493 21 C 6.067826 2.200299 1.323687 12.353266 3.527477 22 C 2.314103 6.516216 8.007780 7.764094 4.796414 23 C 7.380613 5.248772 5.075605 14.447565 4.329223 24 C 2.459700 6.765484 8.705473 5.388345 5.520890 25 C 6.461141 1.321710 1.355828 11.851746 4.086946 26 C 3.737896 7.993400 9.852386 4.830727 6.821734 27 C 2.843240 6.503425 8.615397 4.831742 5.555083 28 C 4.875878 8.845098 10.786005 3.508365 7.915849 29 C 4.225867 7.519577 9.664514 3.509788 6.849075 30 C 5.071150 8.634154 10.700765 2.594930 7.928052 31 C 6.472241 9.767057 11.851437 1.160021 9.249642 32 H 3.327325 4.961176 5.962645 10.941285 2.141492 33 H 2.989398 2.715490 4.199302 9.401393 2.165532 34 H 4.003302 3.304810 3.916777 11.023347 2.197301 35 H 2.808092 5.358582 7.111815 9.348683 2.833408 36 H 4.068631 5.523902 6.812177 11.093222 2.771870 37 H 3.276406 6.425526 7.872930 10.196959 3.502029 38 H 3.764348 2.010801 4.092974 9.649944 1.936713 39 H 5.229315 3.594372 4.862600 11.450846 2.714741 40 H 7.591704 5.882072 5.299241 15.037347 4.725631 41 H 7.541490 5.251739 5.586296 13.915050 4.712714 42 H 6.391826 3.228058 2.154117 12.951264 3.914718 43 H 3.356802 7.364825 8.760184 7.727045 5.813515 44 H 7.182368 2.101870 2.151916 12.051283 4.927654 45 H 4.092853 8.440374 10.152472 5.632425 7.126868 46 H 2.474385 5.698147 7.871757 5.649302 4.755482 47 H 5.838609 9.821264 11.704022 3.491082 8.902595 48 H 4.858435 7.612798 9.811313 3.493256 7.163877 11 12 13 14 15 11 C 0.000000 12 C 2.550868 0.000000 13 C 2.527983 2.526159 0.000000 14 C 1.532460 3.913400 3.070601 0.000000 15 C 1.507685 2.909447 3.873632 2.495777 0.000000 16 C 3.181380 3.070701 1.393555 3.850462 4.506991 17 C 3.558649 3.647890 1.395478 3.605523 4.906078 18 C 3.674072 4.430168 5.893932 4.294075 2.218793 19 C 4.458598 4.373484 2.448998 4.868277 5.844272 20 C 4.738135 4.803770 2.438756 4.667949 6.163658 21 C 4.821695 2.528011 3.437050 6.021307 5.420971 22 C 3.916964 4.566771 6.189084 4.770791 2.437594 23 C 5.077367 5.069798 2.792950 5.185737 6.533055 24 C 4.942676 5.545947 7.024152 5.353658 3.587419 25 C 5.615857 3.476096 4.076495 6.537846 6.182099 26 C 6.161959 6.719831 8.328946 6.592634 4.723793 27 C 5.227926 5.741209 7.012591 5.440077 4.128606 28 C 7.356026 7.836271 9.426603 7.677986 5.973855 29 C 6.589348 7.011708 8.280596 6.708651 5.513068 30 C 7.539978 7.963730 9.405928 7.728736 6.303931 31 C 8.920735 9.287867 10.707389 9.042976 7.720921 32 H 1.092994 2.813295 2.640065 2.149133 2.109946 33 H 2.848589 1.091607 3.460972 4.195521 2.639531 34 H 2.741868 1.088987 2.863209 4.219070 3.078011 35 H 2.167978 4.200230 3.536235 1.090509 2.755343 36 H 2.171475 4.243389 2.696593 1.092463 3.447969 37 H 2.163684 4.707622 4.013517 1.092387 2.727393 38 H 3.226786 2.425404 2.720418 3.790980 3.750153 39 H 3.738738 3.897790 2.130685 3.599333 4.924057 40 H 5.176562 5.047687 3.424371 5.657020 6.492570 41 H 5.615431 5.716574 3.423035 5.363416 7.015033 42 H 4.973445 2.863607 3.728157 6.250313 5.573660 43 H 4.952094 5.438698 7.190456 5.813567 3.497423 44 H 6.473559 4.459345 4.877500 7.265895 7.031929 45 H 6.340513 6.930868 8.609315 6.868172 4.847102 46 H 4.585325 5.099822 6.152736 4.722650 3.729269 47 H 8.291413 8.758760 10.417463 8.635442 6.867311 48 H 7.056775 7.415171 8.516881 7.061686 6.146585 16 17 18 19 20 16 C 0.000000 17 C 2.369983 0.000000 18 C 6.644994 6.791027 0.000000 19 C 1.383686 2.783318 8.004819 0.000000 20 C 2.755920 1.390435 8.130748 2.424937 0.000000 21 C 3.450449 4.152450 6.866124 4.169423 4.776307 22 C 6.674622 7.279328 1.367253 8.029102 8.551314 23 C 2.364844 2.384350 8.639152 1.386224 1.385340 24 C 7.913114 7.762997 1.476087 9.264423 9.135848 25 C 4.641723 4.195369 7.335334 5.251221 4.849017 26 C 9.136461 9.127473 2.509607 10.500203 10.495081 27 C 8.085020 7.522382 2.485625 9.388342 8.899237 28 C 10.324702 10.116056 3.780121 11.680837 11.495875 29 C 9.402494 8.687717 3.764627 10.687487 10.052305 30 C 10.444769 9.920642 4.269334 11.766864 11.296577 31 C 11.791526 11.139932 5.704221 13.098454 12.504928 32 H 2.773746 3.847538 4.310776 3.999959 4.820307 33 H 4.124833 4.479820 3.646383 5.449254 5.728638 34 H 2.909573 4.169312 4.716049 4.192050 5.164806 35 H 4.573323 3.810204 4.109643 5.590067 4.966797 36 H 3.385935 2.978728 5.357235 4.167525 3.828618 37 H 4.572867 4.607922 4.323231 5.535831 5.561770 38 H 3.994031 2.893170 4.905672 5.045355 4.204310 39 H 3.350527 1.082864 6.573215 3.866151 2.145274 40 H 2.151649 3.865791 8.665631 1.082532 3.410388 41 H 3.839101 2.163298 8.892227 3.400162 1.083255 42 H 3.343983 4.630346 7.118682 3.988221 5.134705 43 H 7.593847 8.318661 2.211998 8.938759 9.578110 44 H 5.530115 4.738442 8.059960 6.022118 5.284153 45 H 9.275005 9.528677 2.739581 10.640123 10.869901 46 H 7.308309 6.552299 2.675640 8.568888 7.920241 47 H 11.263969 11.150959 4.654199 12.628160 12.528755 48 H 9.726961 8.758888 4.632199 10.957565 10.090245 21 22 23 24 25 21 C 0.000000 22 C 6.912527 0.000000 23 C 4.761030 8.853868 0.000000 24 C 7.879192 2.537766 9.785098 0.000000 25 C 2.094296 7.734978 5.319881 8.047866 0.000000 26 C 9.000460 3.028595 11.092862 1.400700 9.244697 27 C 7.959657 3.765672 9.721220 1.401030 7.769610 28 C 10.037112 4.409035 12.190186 2.421548 10.069949 29 C 9.111776 4.947627 10.950313 2.422307 8.729325 30 C 10.087793 5.206593 12.126486 2.793417 9.836648 31 C 11.322879 6.617334 13.397216 4.228325 10.920430 32 H 4.813926 4.222203 4.854632 5.695012 5.965810 33 H 3.242486 3.861866 6.107116 4.648521 3.883397 34 H 2.644777 4.535518 5.146084 5.978553 4.138071 35 H 6.342162 4.879562 5.724920 4.918298 6.529343 36 H 5.998460 5.792436 4.325761 6.413976 6.496356 37 H 6.896926 4.657080 5.947355 5.395232 7.557336 38 H 3.714317 5.648574 5.096389 5.582003 3.199815 39 H 4.623790 7.251769 3.369475 7.374730 4.234844 40 H 4.641208 8.540727 2.161656 9.989452 5.964229 41 H 5.594698 9.416495 2.144397 9.799756 5.340565 42 H 1.080357 6.963330 4.835330 8.251187 3.153814 43 H 7.656668 1.080001 9.826907 2.941973 8.541978 44 H 3.138668 8.570184 5.886238 8.636700 1.080502 45 H 9.206983 2.739494 11.347885 2.162492 9.675068 46 H 7.274217 4.029415 8.806716 2.147322 6.968314 47 H 10.933960 5.071170 13.186044 3.404247 11.027997 48 H 9.385516 5.886768 11.090382 3.405486 8.767960 26 27 28 29 30 26 C 0.000000 27 C 2.414724 0.000000 28 C 1.385339 2.789094 0.000000 29 C 2.789827 1.385583 2.427438 0.000000 30 C 2.407996 2.407250 1.400293 1.399498 0.000000 31 C 3.719332 3.719342 2.453603 2.453759 1.434909 32 H 6.804797 6.150953 8.074805 7.529292 8.391844 33 H 5.780546 4.869927 6.858119 6.107401 6.998607 34 H 7.039870 6.391121 8.249863 7.701780 8.541767 35 H 6.215810 4.758413 7.167119 5.940106 7.049076 36 H 7.673590 6.420651 8.742453 7.659875 8.737151 37 H 6.499078 5.651749 7.612963 6.899215 7.788138 38 H 6.937534 5.178269 7.780753 6.254998 7.484799 39 H 8.767798 6.956637 9.649067 8.030002 9.321876 40 H 11.167676 10.220036 12.396665 11.546171 12.570645 41 H 11.181858 9.435348 12.109698 10.509650 11.804763 42 H 9.305683 8.495804 10.424555 9.705913 10.606628 43 H 2.923912 4.301578 4.252914 5.300959 5.280392 44 H 9.836935 8.208980 10.555256 9.050392 10.196167 45 H 1.084158 3.403203 2.131403 3.873837 3.384939 46 H 3.393142 1.083183 3.872223 2.145272 3.392473 47 H 2.146522 3.873076 1.083997 3.409452 2.158400 48 H 3.873971 2.147520 3.409470 1.084153 2.157400 31 32 33 34 35 31 C 0.000000 32 H 9.798503 0.000000 33 H 8.312871 3.308648 0.000000 34 H 9.906725 2.579536 1.778349 0.000000 35 H 8.298832 3.058256 4.301907 4.731896 0.000000 36 H 10.025091 2.493308 4.750124 4.520450 1.775809 37 H 9.107270 2.472978 4.909981 4.848916 1.774311 38 H 8.652520 4.036579 2.565502 3.481172 3.494569 39 H 10.472749 4.296133 4.523577 4.631604 3.482660 40 H 13.928670 4.536130 6.124036 4.661247 6.472741 41 H 12.949489 5.792551 6.580140 6.168503 5.514673 42 H 11.890162 4.729656 3.637901 2.540898 6.731551 43 H 6.619621 5.157906 4.692120 5.312244 5.937086 44 H 11.185329 6.905952 4.772683 5.189781 7.141004 45 H 4.582932 6.829137 6.026586 7.086417 6.650464 46 H 4.596164 5.592127 4.332271 5.860388 3.952809 47 H 2.675960 8.948569 7.768290 9.104936 8.168946 48 H 2.675923 8.061825 6.562230 8.208287 6.183670 36 37 38 39 40 36 H 0.000000 37 H 1.772052 0.000000 38 H 3.993267 4.824755 0.000000 39 H 3.114567 4.655148 2.427331 0.000000 40 H 4.983845 6.200075 6.018564 4.948603 0.000000 41 H 4.486376 6.253884 4.756621 2.494250 4.298450 42 H 6.212342 7.018133 4.528757 5.270473 4.224811 43 H 6.830714 5.622613 6.637124 8.311805 9.383476 44 H 7.190036 8.318487 3.724703 4.616058 6.765004 45 H 7.955868 6.665547 7.485904 9.279406 11.220483 46 H 5.626393 5.093027 4.226898 5.930583 9.452333 47 H 9.712019 8.501369 8.824747 10.709786 13.307018 48 H 7.928676 7.344467 6.315555 7.996502 11.872892 41 42 43 44 45 41 H 0.000000 42 H 6.042420 0.000000 43 H 10.462282 7.641467 0.000000 44 H 5.578811 4.169976 9.379532 0.000000 45 H 11.626486 9.391161 2.284853 10.348658 0.000000 46 H 8.412298 7.877620 4.770316 7.378231 4.295925 47 H 13.162924 11.275669 4.707802 11.523229 2.454328 48 H 10.444613 10.072022 6.318015 8.967317 4.957954 46 47 48 46 H 0.000000 47 H 4.956211 0.000000 48 H 2.477426 4.304628 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2840891 0.0624781 0.0596139 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3102.5034295749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3102.4612465579 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.003053 0.010360 0.003562 Rot= 1.000000 -0.000403 -0.000093 0.000547 Ang= -0.08 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= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1296 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1458 487. Error on total polarization charges = 0.00882 SCF Done: E(RwB97XD) = -1794.99264717 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000321932 -0.000058398 0.000064658 2 9 -0.000168692 -0.000611468 0.000199744 3 9 0.000091632 -0.000046881 0.000061675 4 8 -0.000055384 -0.000307233 0.000343208 5 7 0.000645395 0.000842346 -0.000694863 6 7 0.000343527 0.000266012 0.000175670 7 7 0.000948338 -0.001107129 -0.000542039 8 7 -0.000810754 0.000358674 0.000524814 9 7 -0.000381285 -0.000099226 0.000142696 10 6 -0.000061226 -0.000049997 0.000134947 11 6 -0.000087860 0.000700067 -0.000687386 12 6 0.000534343 0.000147481 -0.000084532 13 6 -0.000099631 0.000320293 -0.000413090 14 6 0.000117605 0.000133954 0.000083271 15 6 0.000504786 0.000154444 -0.000011158 16 6 0.000050662 -0.000073952 -0.000305710 17 6 0.000297938 -0.000317588 0.000411264 18 6 -0.000335582 -0.000145548 -0.000651606 19 6 -0.000154633 -0.000004423 -0.000207967 20 6 -0.000171998 -0.000117773 0.000201528 21 6 -0.000018347 0.001331740 -0.001361280 22 6 -0.000155719 0.000029201 0.000147157 23 6 -0.000042026 0.000114055 -0.000048780 24 6 -0.000058191 0.000150555 -0.000320478 25 6 -0.000296496 -0.001460201 0.002057071 26 6 -0.000289743 0.000150581 -0.000432924 27 6 -0.000279122 -0.000360745 0.000800786 28 6 -0.000262838 0.000199120 -0.000517700 29 6 0.000350397 -0.000137487 0.000553118 30 6 0.000037898 -0.000026878 0.000130982 31 6 0.000795266 0.000173229 -0.000268164 32 1 -0.000564628 -0.000088122 0.000385873 33 1 0.000136244 -0.000068514 -0.000147222 34 1 0.000225171 0.000086205 -0.000133517 35 1 0.000056892 0.000148055 0.000037544 36 1 -0.000038234 0.000014637 0.000023916 37 1 0.000111455 -0.000062679 -0.000020940 38 1 -0.000343958 -0.000217918 0.000218396 39 1 0.000274217 0.000106750 0.000064444 40 1 0.000024868 0.000035654 -0.000092079 41 1 0.000002372 0.000002407 0.000129921 42 1 -0.000192522 0.000101428 -0.000112558 43 1 -0.000142745 0.000060973 -0.000055604 44 1 -0.000044037 -0.000086057 0.000204280 45 1 -0.000041542 -0.000099672 0.000059716 46 1 -0.000346027 -0.000123606 0.000042308 47 1 0.000086653 0.000072726 -0.000175386 48 1 0.000129493 -0.000029091 0.000085996 ------------------------------------------------------------------- Cartesian Forces: Max 0.002057071 RMS 0.000405451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001683543 RMS 0.000372950 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.58D-05 DEPred=-2.15D-04 R= 4.00D-01 Trust test= 4.00D-01 RLast= 1.85D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00234 0.00272 0.00344 0.00681 0.00708 Eigenvalues --- 0.01048 0.01089 0.01242 0.01445 0.01610 Eigenvalues --- 0.01611 0.01688 0.01700 0.01731 0.01791 Eigenvalues --- 0.01999 0.02093 0.02105 0.02154 0.02160 Eigenvalues --- 0.02180 0.02189 0.02191 0.02201 0.02206 Eigenvalues --- 0.02214 0.02219 0.02244 0.02249 0.02276 Eigenvalues --- 0.02279 0.02290 0.02292 0.02381 0.02474 Eigenvalues --- 0.02518 0.02563 0.02591 0.03754 0.04595 Eigenvalues --- 0.04809 0.05244 0.05400 0.05605 0.05677 Eigenvalues --- 0.05838 0.06427 0.07036 0.09164 0.12617 Eigenvalues --- 0.13885 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16128 0.16835 Eigenvalues --- 0.17017 0.18274 0.19932 0.21521 0.22001 Eigenvalues --- 0.22263 0.22529 0.23317 0.23633 0.23851 Eigenvalues --- 0.23904 0.24419 0.24630 0.24677 0.24846 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.26023 0.26582 0.28060 0.28884 0.29191 Eigenvalues --- 0.29749 0.30411 0.32044 0.32696 0.34474 Eigenvalues --- 0.34501 0.34522 0.34595 0.34779 0.35080 Eigenvalues --- 0.35176 0.35382 0.35482 0.35492 0.35570 Eigenvalues --- 0.35628 0.35668 0.35729 0.35928 0.36009 Eigenvalues --- 0.36077 0.38353 0.40161 0.41943 0.42518 Eigenvalues --- 0.42893 0.43138 0.44562 0.45709 0.46090 Eigenvalues --- 0.46796 0.47019 0.47246 0.47474 0.47771 Eigenvalues --- 0.47839 0.48231 0.48433 0.49786 0.51841 Eigenvalues --- 0.52892 0.52984 0.55188 0.56046 0.59654 Eigenvalues --- 0.61266 0.65097 1.28039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.61258347D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.25474 0.31016 0.43510 Iteration 1 RMS(Cart)= 0.03007241 RMS(Int)= 0.00015518 Iteration 2 RMS(Cart)= 0.00030033 RMS(Int)= 0.00000350 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29987 -0.00014 0.00228 -0.00278 -0.00050 3.29937 R2 3.24248 -0.00000 0.00216 -0.00236 -0.00020 3.24228 R3 2.55647 0.00022 0.00229 -0.00237 -0.00009 2.55638 R4 2.53328 -0.00010 -0.00319 0.00347 0.00028 2.53356 R5 2.65785 -0.00082 -0.00334 0.00270 -0.00064 2.65720 R6 1.83749 -0.00017 -0.00022 0.00018 -0.00004 1.83745 R7 2.55864 -0.00133 -0.00134 0.00020 -0.00115 2.55749 R8 2.73838 -0.00014 -0.00170 0.00190 0.00020 2.73858 R9 2.53339 0.00065 0.00250 -0.00209 0.00041 2.53381 R10 2.45100 -0.00036 -0.00262 0.00262 -0.00001 2.45099 R11 2.60765 -0.00087 -0.00183 0.00103 -0.00080 2.60685 R12 2.49767 0.00039 0.00068 -0.00036 0.00033 2.49800 R13 2.50141 -0.00135 -0.00385 0.00304 -0.00080 2.50060 R14 2.56214 -0.00052 -0.00162 0.00114 -0.00048 2.56166 R15 2.19212 -0.00042 -0.00071 0.00061 -0.00009 2.19203 R16 2.94811 -0.00131 -0.00037 -0.00227 -0.00264 2.94547 R17 2.92760 -0.00004 -0.00022 -0.00018 -0.00041 2.92719 R18 2.90333 -0.00002 -0.00065 0.00079 0.00014 2.90347 R19 2.89593 -0.00024 -0.00056 0.00022 -0.00034 2.89559 R20 2.84911 -0.00039 -0.00108 0.00042 -0.00067 2.84844 R21 2.06546 0.00064 0.00172 -0.00119 0.00053 2.06599 R22 2.06284 0.00010 0.00034 -0.00020 0.00013 2.06297 R23 2.05789 -0.00022 0.00024 -0.00033 -0.00009 2.05779 R24 2.63344 0.00030 -0.00075 0.00117 0.00042 2.63386 R25 2.63707 -0.00066 -0.00090 0.00032 -0.00058 2.63649 R26 2.06076 0.00006 -0.00027 0.00044 0.00017 2.06093 R27 2.06446 0.00002 0.00025 -0.00026 -0.00001 2.06445 R28 2.06431 0.00009 0.00024 -0.00013 0.00011 2.06443 R29 2.61479 0.00015 -0.00026 0.00049 0.00022 2.61501 R30 2.62754 0.00008 -0.00045 0.00058 0.00014 2.62768 R31 2.04632 0.00016 0.00036 -0.00024 0.00012 2.04644 R32 2.58373 0.00028 0.00005 0.00026 0.00031 2.58405 R33 2.78940 -0.00031 -0.00056 0.00012 -0.00044 2.78896 R34 2.61958 -0.00029 0.00018 -0.00055 -0.00037 2.61922 R35 2.04569 -0.00009 -0.00020 0.00008 -0.00012 2.04557 R36 2.61791 -0.00029 0.00001 -0.00037 -0.00035 2.61756 R37 2.04706 -0.00012 -0.00015 -0.00002 -0.00017 2.04688 R38 2.04158 -0.00006 0.00020 -0.00034 -0.00013 2.04145 R39 2.04091 -0.00013 -0.00030 0.00013 -0.00017 2.04073 R40 2.64694 -0.00032 -0.00150 0.00129 -0.00021 2.64673 R41 2.64756 -0.00100 -0.00151 0.00046 -0.00105 2.64651 R42 2.04185 -0.00020 -0.00033 0.00005 -0.00029 2.04157 R43 2.61791 0.00028 0.00012 0.00020 0.00032 2.61823 R44 2.04876 0.00010 0.00077 -0.00072 0.00005 2.04881 R45 2.61837 0.00044 0.00035 0.00011 0.00046 2.61883 R46 2.04692 0.00026 0.00069 -0.00036 0.00033 2.04725 R47 2.64617 -0.00061 -0.00123 0.00064 -0.00059 2.64558 R48 2.04846 -0.00002 0.00020 -0.00026 -0.00006 2.04840 R49 2.64467 -0.00030 -0.00085 0.00059 -0.00026 2.64441 R50 2.04875 -0.00009 0.00013 -0.00029 -0.00016 2.04859 R51 2.71159 0.00043 0.00126 -0.00081 0.00044 2.71203 A1 1.56219 -0.00042 -0.00193 0.00137 -0.00057 1.56162 A2 1.87804 -0.00071 -0.00014 -0.00182 -0.00196 1.87608 A3 2.09745 -0.00050 -0.00132 0.00068 -0.00063 2.09682 A4 1.91085 0.00022 -0.00090 0.00118 0.00028 1.91113 A5 2.26769 0.00028 0.00199 -0.00193 0.00006 2.26775 A6 1.95348 -0.00016 0.00122 -0.00193 -0.00072 1.95277 A7 1.79434 -0.00131 -0.00226 -0.00032 -0.00259 1.79175 A8 1.79432 -0.00141 -0.00238 -0.00110 -0.00348 1.79084 A9 1.87706 0.00044 -0.00015 -0.00174 -0.00189 1.87517 A10 1.90394 -0.00058 -0.00159 -0.00053 -0.00212 1.90182 A11 1.92972 -0.00037 -0.00051 0.00024 -0.00026 1.92946 A12 1.92422 -0.00038 0.00050 -0.00112 -0.00062 1.92359 A13 1.91030 -0.00044 -0.00256 0.00380 0.00123 1.91153 A14 1.91825 0.00131 0.00420 -0.00069 0.00351 1.92176 A15 1.94543 0.00023 -0.00221 0.00244 0.00024 1.94568 A16 1.96144 -0.00039 -0.00243 0.00026 -0.00216 1.95928 A17 1.85539 -0.00005 0.00031 0.00003 0.00033 1.85573 A18 1.92607 0.00002 -0.00110 0.00067 -0.00041 1.92565 A19 1.89770 0.00007 0.00409 -0.00249 0.00160 1.89930 A20 1.87402 0.00014 0.00180 -0.00122 0.00058 1.87460 A21 1.93201 -0.00002 0.00116 -0.00134 -0.00019 1.93182 A22 1.89682 -0.00002 0.00017 -0.00042 -0.00024 1.89658 A23 1.87774 0.00013 0.00189 -0.00104 0.00085 1.87860 A24 1.90137 -0.00027 -0.00427 0.00308 -0.00119 1.90019 A25 1.94781 0.00019 0.00015 0.00069 0.00084 1.94865 A26 1.90730 -0.00000 0.00098 -0.00106 -0.00008 1.90722 A27 2.14434 0.00126 0.00266 -0.00103 0.00163 2.14598 A28 2.10776 -0.00118 -0.00255 0.00111 -0.00143 2.10633 A29 2.03102 -0.00008 -0.00006 -0.00011 -0.00017 2.03086 A30 1.92603 -0.00024 -0.00468 0.00433 -0.00035 1.92568 A31 1.92884 -0.00002 0.00014 -0.00012 0.00002 1.92886 A32 1.91817 0.00009 0.00120 -0.00095 0.00025 1.91842 A33 1.90023 0.00010 0.00139 -0.00139 0.00001 1.90023 A34 1.89797 0.00004 0.00083 -0.00097 -0.00015 1.89782 A35 1.89194 0.00002 0.00123 -0.00101 0.00023 1.89216 A36 1.98460 0.00047 0.00065 0.00027 0.00093 1.98553 A37 2.11403 -0.00021 0.00124 -0.00189 -0.00063 2.11340 A38 2.18448 -0.00026 -0.00185 0.00157 -0.00026 2.18422 A39 2.08163 0.00051 0.00039 0.00046 0.00085 2.08248 A40 2.04215 -0.00036 -0.00030 -0.00034 -0.00064 2.04150 A41 2.15936 -0.00014 -0.00007 -0.00012 -0.00019 2.15918 A42 2.13248 0.00013 -0.00018 0.00042 0.00023 2.13271 A43 2.05987 -0.00032 -0.00382 0.00364 -0.00018 2.05969 A44 2.09081 0.00018 0.00401 -0.00405 -0.00005 2.09077 A45 2.00328 0.00007 -0.00060 0.00081 0.00021 2.00349 A46 2.07474 -0.00063 -0.00291 0.00180 -0.00111 2.07363 A47 2.20511 0.00056 0.00349 -0.00262 0.00087 2.20598 A48 2.04634 0.00011 0.00099 -0.00084 0.00015 2.04649 A49 2.11192 -0.00001 0.00051 -0.00055 -0.00004 2.11189 A50 2.12492 -0.00010 -0.00150 0.00139 -0.00011 2.12481 A51 2.06657 0.00008 0.00126 -0.00126 0.00001 2.06657 A52 2.12024 -0.00001 0.00105 -0.00113 -0.00008 2.12016 A53 2.09638 -0.00008 -0.00231 0.00238 0.00007 2.09645 A54 1.92580 0.00082 0.00218 -0.00024 0.00194 1.92773 A55 2.14095 -0.00019 -0.00054 0.00033 -0.00021 2.14074 A56 2.21641 -0.00063 -0.00162 -0.00012 -0.00174 2.21468 A57 1.92119 0.00004 0.00067 -0.00052 0.00016 1.92134 A58 2.11106 -0.00008 0.00110 -0.00155 -0.00046 2.11060 A59 2.25086 0.00004 -0.00177 0.00208 0.00030 2.25117 A60 2.06861 -0.00001 0.00067 -0.00075 -0.00008 2.06853 A61 2.08397 0.00012 0.00128 -0.00117 0.00012 2.08409 A62 2.13060 -0.00010 -0.00195 0.00191 -0.00004 2.13056 A63 2.11965 0.00067 0.00281 -0.00158 0.00123 2.12088 A64 2.08564 -0.00055 -0.00276 0.00182 -0.00094 2.08470 A65 2.07789 -0.00011 -0.00005 -0.00024 -0.00029 2.07760 A66 1.99934 0.00168 0.00334 0.00046 0.00380 2.00315 A67 2.12513 -0.00075 -0.00105 -0.00060 -0.00165 2.12348 A68 2.15869 -0.00093 -0.00229 0.00015 -0.00214 2.15655 A69 2.10704 0.00010 0.00022 -0.00003 0.00019 2.10723 A70 2.10218 -0.00010 -0.00130 0.00117 -0.00012 2.10206 A71 2.07391 -0.00000 0.00106 -0.00113 -0.00007 2.07384 A72 2.10741 -0.00005 -0.00136 0.00136 0.00001 2.10742 A73 2.07821 -0.00024 -0.00310 0.00262 -0.00047 2.07773 A74 2.09756 0.00029 0.00446 -0.00399 0.00047 2.09803 A75 2.08803 0.00019 0.00139 -0.00109 0.00029 2.08833 A76 2.09888 0.00012 0.00190 -0.00162 0.00028 2.09915 A77 2.09626 -0.00031 -0.00328 0.00271 -0.00057 2.09569 A78 2.08765 0.00035 0.00278 -0.00224 0.00053 2.08818 A79 2.09995 -0.00004 0.00053 -0.00056 -0.00003 2.09992 A80 2.09558 -0.00031 -0.00331 0.00281 -0.00050 2.09508 A81 2.09833 -0.00049 -0.00298 0.00225 -0.00074 2.09759 A82 2.09184 0.00018 0.00086 -0.00055 0.00031 2.09215 A83 2.09302 0.00031 0.00212 -0.00170 0.00042 2.09344 A84 3.14039 0.00008 0.00044 0.00100 0.00145 3.14183 A85 3.14121 -0.00002 -0.00036 0.00009 -0.00027 3.14093 D1 0.00703 0.00000 -0.00021 0.00031 0.00010 0.00713 D2 3.13647 0.00008 0.00689 -0.00416 0.00271 3.13918 D3 -0.00447 -0.00005 -0.00053 -0.00110 -0.00164 -0.00611 D4 3.12479 -0.00005 -0.00091 -0.00037 -0.00128 3.12351 D5 -2.83385 -0.00010 0.00752 -0.00695 0.00057 -2.83328 D6 -0.74690 -0.00063 0.00715 -0.00959 -0.00244 -0.74934 D7 1.36452 0.00039 0.01101 -0.01064 0.00037 1.36489 D8 3.03443 0.00006 -0.00034 0.00131 0.00097 3.03540 D9 0.00909 0.00011 0.00133 0.00198 0.00330 0.01240 D10 -1.04121 0.00034 0.00154 0.00526 0.00680 -1.03441 D11 1.04627 -0.00003 -0.00289 0.00797 0.00508 1.05135 D12 3.10954 0.00003 -0.00059 0.00591 0.00532 3.11486 D13 1.95729 0.00026 -0.00081 0.00474 0.00392 1.96122 D14 -2.23841 -0.00011 -0.00524 0.00744 0.00220 -2.23621 D15 -0.17515 -0.00005 -0.00294 0.00538 0.00245 -0.17270 D16 -0.01544 -0.00012 -0.00125 -0.00211 -0.00336 -0.01880 D17 3.13324 -0.00013 -0.00460 0.00252 -0.00207 3.13117 D18 -3.02588 0.00000 0.00096 -0.00163 -0.00067 -3.02655 D19 0.12280 -0.00001 -0.00239 0.00301 0.00062 0.12342 D20 -0.00746 0.00004 0.00089 0.00059 0.00148 -0.00598 D21 -3.13632 -0.00004 -0.00655 0.00531 -0.00126 -3.13758 D22 0.00395 -0.00008 -0.00134 -0.00150 -0.00285 0.00110 D23 -3.12699 -0.00001 0.00029 -0.00056 -0.00027 -3.12726 D24 -0.00004 -0.00008 -0.00108 -0.00124 -0.00232 -0.00236 D25 3.13588 -0.00005 -0.00157 0.00037 -0.00120 3.13468 D26 0.01428 0.00005 0.00052 0.00123 0.00175 0.01604 D27 -3.13478 0.00006 0.00405 -0.00365 0.00041 -3.13437 D28 -0.00885 0.00002 0.00038 0.00005 0.00043 -0.00842 D29 3.13855 -0.00001 0.00087 -0.00159 -0.00072 3.13783 D30 -0.93293 0.00013 0.01841 0.00674 0.02516 -0.90777 D31 1.23968 0.00004 0.01346 0.00971 0.02316 1.26284 D32 -2.99816 -0.00004 0.01450 0.00839 0.02289 -2.97527 D33 -3.00692 0.00079 0.02013 0.00905 0.02918 -2.97774 D34 -0.83430 0.00069 0.01517 0.01201 0.02718 -0.80712 D35 1.21104 0.00061 0.01622 0.01069 0.02691 1.23795 D36 1.16423 -0.00031 0.01625 0.00817 0.02443 1.18866 D37 -2.94634 -0.00041 0.01130 0.01114 0.02243 -2.92391 D38 -0.90100 -0.00048 0.01235 0.00982 0.02216 -0.87884 D39 1.23810 -0.00021 -0.00763 0.00690 -0.00073 1.23736 D40 -0.84664 0.00000 -0.00587 0.00629 0.00042 -0.84622 D41 -2.95418 0.00007 -0.00435 0.00513 0.00078 -2.95340 D42 -2.98759 -0.00025 -0.00847 0.00380 -0.00466 -2.99225 D43 1.21086 -0.00004 -0.00671 0.00320 -0.00351 1.20735 D44 -0.89669 0.00003 -0.00519 0.00204 -0.00315 -0.89983 D45 -0.88031 -0.00020 -0.00862 0.00736 -0.00126 -0.88157 D46 -2.96505 0.00001 -0.00686 0.00676 -0.00010 -2.96515 D47 1.21060 0.00008 -0.00535 0.00560 0.00025 1.21085 D48 -3.04133 -0.00044 -0.02595 -0.00309 -0.02904 -3.07037 D49 0.08861 -0.00019 -0.01765 -0.00705 -0.02470 0.06391 D50 1.17721 -0.00047 -0.02389 -0.00344 -0.02733 1.14988 D51 -1.97603 -0.00023 -0.01558 -0.00740 -0.02298 -1.99901 D52 -0.93844 -0.00055 -0.02552 -0.00404 -0.02957 -0.96801 D53 2.19150 -0.00030 -0.01722 -0.00800 -0.02522 2.16627 D54 1.12185 -0.00017 -0.00187 -0.00359 -0.00547 1.11637 D55 -0.98090 -0.00013 -0.00066 -0.00460 -0.00527 -0.98617 D56 -3.06827 -0.00021 -0.00304 -0.00267 -0.00572 -3.07399 D57 -1.07050 0.00016 0.00372 -0.00624 -0.00253 -1.07303 D58 3.10993 0.00020 0.00493 -0.00725 -0.00232 3.10761 D59 1.02257 0.00012 0.00255 -0.00532 -0.00277 1.01980 D60 -3.12166 -0.00006 -0.00028 -0.00366 -0.00394 -3.12560 D61 1.05878 -0.00002 0.00093 -0.00467 -0.00374 1.05504 D62 -1.02859 -0.00010 -0.00144 -0.00274 -0.00419 -1.03277 D63 1.93126 -0.00014 -0.00392 0.00074 -0.00318 1.92808 D64 -1.22394 -0.00005 0.00404 -0.00429 -0.00024 -1.22419 D65 -2.16866 -0.00012 -0.00942 0.00465 -0.00477 -2.17343 D66 0.95932 -0.00003 -0.00147 -0.00037 -0.00184 0.95749 D67 -0.10295 0.00005 -0.00404 0.00131 -0.00274 -0.10569 D68 3.02503 0.00014 0.00391 -0.00371 0.00020 3.02523 D69 -0.00192 -0.00020 0.00076 -0.00201 -0.00125 -0.00318 D70 3.12968 0.00008 0.00444 -0.00290 0.00154 3.13121 D71 -3.13234 -0.00043 -0.00720 0.00178 -0.00542 -3.13776 D72 -0.00074 -0.00015 -0.00352 0.00089 -0.00263 -0.00337 D73 -3.13198 -0.00006 -0.00439 0.00336 -0.00104 -3.13302 D74 0.01762 -0.00016 -0.00523 0.00353 -0.00171 0.01591 D75 -0.00131 0.00017 0.00340 -0.00036 0.00304 0.00173 D76 -3.13489 0.00008 0.00255 -0.00018 0.00237 -3.13252 D77 3.13371 0.00031 0.00477 -0.00149 0.00328 3.13699 D78 -0.00510 0.00024 0.00379 -0.00133 0.00246 -0.00265 D79 0.00191 0.00003 0.00117 -0.00063 0.00054 0.00244 D80 -3.13691 -0.00004 0.00018 -0.00047 -0.00028 -3.13720 D81 0.00207 -0.00008 -0.00099 -0.00040 -0.00140 0.00068 D82 -3.13958 -0.00007 -0.00163 0.00071 -0.00092 -3.14050 D83 3.13552 0.00002 -0.00017 -0.00054 -0.00072 3.13480 D84 -0.00613 0.00002 -0.00081 0.00057 -0.00024 -0.00637 D85 0.00139 0.00008 0.00116 0.00169 0.00286 0.00425 D86 -3.12660 0.00009 0.00155 0.00092 0.00247 -3.12413 D87 3.13141 -0.00000 -0.00067 0.00070 0.00004 3.13144 D88 0.00342 0.00000 -0.00028 -0.00007 -0.00035 0.00307 D89 -2.93853 -0.00001 -0.00298 0.00281 -0.00018 -2.93871 D90 0.20552 -0.00004 -0.00289 0.00181 -0.00108 0.20444 D91 0.21507 0.00007 -0.00110 0.00384 0.00274 0.21781 D92 -2.92407 0.00004 -0.00102 0.00285 0.00183 -2.92224 D93 -3.14080 -0.00004 -0.00073 0.00003 -0.00071 -3.14150 D94 -0.00108 0.00008 0.00149 -0.00020 0.00129 0.00021 D95 -0.00200 0.00003 0.00026 -0.00014 0.00012 -0.00188 D96 3.13772 0.00015 0.00248 -0.00036 0.00212 3.13984 D97 3.13887 0.00006 0.00067 0.00047 0.00114 3.14002 D98 -0.00083 -0.00006 -0.00157 0.00069 -0.00088 -0.00170 D99 -0.00266 0.00005 0.00130 -0.00063 0.00067 -0.00199 D100 3.14082 -0.00006 -0.00094 -0.00040 -0.00135 3.13948 D101 -3.13050 -0.00001 0.00092 -0.00149 -0.00058 -3.13108 D102 0.02316 0.00002 0.00244 -0.00247 -0.00003 0.02312 D103 0.00865 0.00001 0.00082 -0.00050 0.00032 0.00897 D104 -3.12088 0.00004 0.00234 -0.00148 0.00087 -3.12002 D105 3.13267 0.00001 -0.00129 0.00178 0.00049 3.13316 D106 -0.00595 -0.00001 -0.00267 0.00277 0.00010 -0.00585 D107 -0.00652 -0.00002 -0.00121 0.00081 -0.00040 -0.00692 D108 3.13805 -0.00004 -0.00259 0.00180 -0.00079 3.13725 D109 -0.00485 -0.00000 0.00019 -0.00032 -0.00014 -0.00498 D110 -3.14048 0.00002 0.00053 -0.00020 0.00032 -3.14016 D111 3.12488 -0.00003 -0.00133 0.00066 -0.00067 3.12420 D112 -0.01076 -0.00001 -0.00099 0.00077 -0.00021 -0.01097 D113 0.00064 0.00001 0.00059 -0.00031 0.00028 0.00092 D114 -3.13839 -0.00001 -0.00008 -0.00024 -0.00032 -3.13870 D115 3.13922 0.00003 0.00197 -0.00129 0.00068 3.13990 D116 0.00020 0.00001 0.00131 -0.00123 0.00008 0.00028 D117 -0.00117 -0.00000 -0.00082 0.00083 0.00001 -0.00115 D118 -3.14077 0.00002 -0.00012 0.00079 0.00068 -3.14009 D119 3.13448 -0.00002 -0.00114 0.00070 -0.00044 3.13403 D120 -0.00513 0.00001 -0.00044 0.00066 0.00022 -0.00490 D121 0.00326 -0.00000 0.00043 -0.00052 -0.00008 0.00318 D122 -3.14032 -0.00003 -0.00027 -0.00048 -0.00075 -3.14107 D123 -3.14089 0.00002 0.00110 -0.00059 0.00051 -3.14038 D124 -0.00129 -0.00000 0.00040 -0.00055 -0.00016 -0.00145 Item Value Threshold Converged? Maximum Force 0.001684 0.000002 NO RMS Force 0.000373 0.000001 NO Maximum Displacement 0.113920 0.000006 NO RMS Displacement 0.030071 0.000004 NO Predicted change in Energy=-8.043925D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755661 -1.705489 2.588767 2 9 0 -3.541565 -0.989374 1.771839 3 9 0 -7.002692 -0.944000 -1.372452 4 8 0 -0.821366 0.229022 -1.282754 5 7 0 -2.110627 2.015165 0.695555 6 7 0 1.555172 -1.053645 0.245394 7 7 0 -1.849408 2.725044 -0.426690 8 7 0 -3.658251 3.560890 0.629739 9 7 0 8.636436 0.993585 -1.654356 10 6 0 -1.513594 -0.225426 -0.146311 11 6 0 -0.878334 -1.585007 0.274940 12 6 0 -1.353660 0.814991 0.990070 13 6 0 -3.001757 -0.431784 -0.467977 14 6 0 -0.811955 -2.562296 -0.903356 15 6 0 0.487314 -1.411263 0.888836 16 6 0 -3.941526 -0.798786 0.493670 17 6 0 -3.482161 -0.246911 -1.764719 18 6 0 2.655940 -0.984830 1.073985 19 6 0 -5.286991 -0.977240 0.223867 20 6 0 -4.823854 -0.415304 -2.088776 21 6 0 -3.196016 2.518388 1.300972 22 6 0 2.410216 -1.301532 2.381331 23 6 0 -5.704228 -0.777988 -1.082767 24 6 0 3.952475 -0.573266 0.501482 25 6 0 -2.803524 3.639912 -0.419440 26 6 0 5.146960 -0.711745 1.219589 27 6 0 3.993952 -0.029545 -0.788467 28 6 0 6.353706 -0.308530 0.671124 29 6 0 5.195276 0.375086 -1.348475 30 6 0 6.380640 0.237980 -0.617499 31 6 0 7.628252 0.655488 -1.190903 32 1 0 -1.531934 -2.004261 1.044536 33 1 0 -0.298585 1.080570 1.079767 34 1 0 -1.708864 0.426523 1.943332 35 1 0 -0.151953 -2.174857 -1.680331 36 1 0 -1.806143 -2.717004 -1.328936 37 1 0 -0.427343 -3.527289 -0.565271 38 1 0 -1.009459 1.178081 -1.379417 39 1 0 -2.773270 0.030291 -2.535021 40 1 0 -5.979937 -1.259071 1.006258 41 1 0 -5.184075 -0.269685 -3.099854 42 1 0 -3.598909 2.104342 2.213804 43 1 0 3.092521 -1.308903 3.218356 44 1 0 -2.878158 4.387701 -1.195583 45 1 0 5.143761 -1.148214 2.212031 46 1 0 3.070607 0.073864 -1.345605 47 1 0 7.273870 -0.420400 1.233049 48 1 0 5.218976 0.797542 -2.346560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432420 0.000000 3 F 8.744321 4.676325 0.000000 4 O 4.606302 4.267846 6.292282 0.000000 5 N 5.063904 3.497603 6.079936 2.960779 0.000000 6 N 2.560374 5.320798 8.710137 3.102968 4.801908 7 N 5.958942 4.636142 6.396302 2.831932 1.353365 8 N 7.145289 4.692857 5.957189 4.775656 2.188318 9 N 9.348567 12.805259 15.761219 9.495929 11.048306 10 C 3.849773 2.894060 5.670094 1.406131 2.466867 11 C 2.835181 3.112601 6.374366 2.391727 3.828408 12 C 3.654844 2.941738 6.370803 2.406746 1.449192 13 C 5.008413 2.370458 4.133754 2.419635 2.852276 14 C 3.922557 4.132980 6.415930 2.816999 5.019583 15 C 1.745951 4.146028 7.837853 3.019765 4.304307 16 C 5.222558 1.352778 3.588068 3.734631 3.363223 17 C 6.248154 3.614142 3.610255 2.745657 3.612623 18 C 2.534754 6.236673 9.963729 4.372564 5.644762 19 C 6.529681 2.332997 2.343708 4.864851 4.389336 20 C 7.394252 4.108304 2.353715 4.133368 4.584897 21 C 5.925817 3.556053 5.798803 4.189964 1.340832 22 C 1.715739 5.991045 10.140096 5.119691 5.854941 23 C 7.488029 3.587558 1.340704 4.989629 4.886523 24 C 3.982249 7.612332 11.120466 5.159140 6.595366 25 C 7.091574 5.174620 6.289157 4.038370 2.088809 26 C 4.705920 8.710484 12.425243 6.539701 7.770664 27 C 4.970013 8.016262 11.050043 4.847522 6.606742 28 C 6.080045 9.979554 13.526765 7.455753 8.777532 29 C 6.288151 9.377127 12.269107 6.018774 7.761710 30 C 6.760000 10.279372 13.456619 7.232672 8.774059 31 C 8.191009 11.672541 14.719234 8.460872 10.012652 32 H 2.776149 2.365921 6.074140 3.302838 4.075838 33 H 3.339257 3.909034 7.420061 2.565139 2.074749 34 H 3.322039 2.322276 6.395105 3.351760 2.059647 35 H 4.389677 4.981197 6.967240 2.526819 5.199762 36 H 4.788987 3.951101 5.490861 3.106604 5.156035 37 H 3.829675 4.647739 7.110565 3.844465 5.928063 38 H 5.213166 4.586919 6.357839 0.972335 2.493750 39 H 6.459062 4.492108 4.493198 2.327572 3.849084 40 H 6.933390 2.569924 2.608363 5.836510 5.078260 41 H 8.348797 5.191260 2.597304 4.752240 5.391823 42 H 5.798076 3.125652 5.808559 4.843293 2.127913 43 H 2.452463 6.797470 11.096035 6.159847 6.669835 44 H 8.040703 6.177267 6.743152 4.640323 3.129606 45 H 4.439359 8.697925 12.665960 7.049330 8.058090 46 H 4.899424 7.387134 10.124629 3.895571 5.897471 47 H 6.780596 10.843785 14.521812 8.501992 9.710287 48 H 7.109416 9.843848 12.383498 6.159597 8.028708 6 7 8 9 10 6 N 0.000000 7 N 5.130434 0.000000 8 N 6.972907 2.255347 0.000000 9 N 7.612129 10.698507 12.765871 0.000000 10 C 3.202609 2.982726 4.420180 10.333600 0.000000 11 C 2.491019 4.473456 5.859529 10.045008 1.558675 12 C 3.536615 2.429255 3.602908 10.335710 1.549002 13 C 4.654161 3.360829 4.192542 11.785021 1.536452 14 C 3.032976 5.409203 6.924246 10.123259 2.554677 15 C 1.297008 4.929493 6.478822 8.869009 2.545853 16 C 5.508202 4.200166 4.370988 12.885331 2.575495 17 C 5.483257 3.645369 4.501532 12.182422 2.548522 18 C 1.379488 6.026056 7.792941 6.864714 4.410310 19 C 6.842623 5.093830 4.838611 14.187096 3.865331 20 C 6.822595 4.633750 4.955712 13.540794 3.842791 21 C 6.037172 2.200198 1.323263 12.290887 3.528978 22 C 2.314038 6.499438 7.971042 7.766605 4.789912 23 C 7.385045 5.249886 5.093581 14.460976 4.329398 24 C 2.458334 6.738116 8.662035 5.389077 5.515301 25 C 6.439699 1.321883 1.355573 11.806810 4.084037 26 C 3.737230 7.966864 9.804850 4.831579 6.816536 27 C 2.839947 6.470201 8.570807 4.832103 5.548315 28 C 4.874666 8.814694 10.733750 3.509163 7.910089 29 C 4.222801 7.483286 9.614969 3.509656 6.842131 30 C 5.069321 8.599744 10.647848 2.595116 7.921849 31 C 6.470424 9.731039 11.795814 1.159971 9.243404 32 H 3.327540 4.963025 5.971950 10.939234 2.140726 33 H 2.947451 2.716387 4.200222 9.344389 2.164518 34 H 3.965832 3.304536 3.917894 10.967687 2.197675 35 H 2.807100 5.334979 7.108400 9.342135 2.829765 36 H 4.067397 5.516503 6.832179 11.087012 2.773473 37 H 3.272073 6.413512 7.880933 10.187076 3.501110 38 H 3.768016 2.001574 4.090304 9.651576 1.935079 39 H 5.257474 3.544048 4.823280 11.484115 2.712584 40 H 7.576212 5.915047 5.363210 15.026367 4.727056 41 H 7.564571 5.218640 5.559794 13.953202 4.711455 42 H 6.357049 3.227728 2.152746 12.880222 3.917460 43 H 3.356650 7.347227 8.717152 7.731738 5.806134 44 H 7.165129 2.100940 2.150340 12.013174 4.923814 45 H 4.093235 8.418396 10.107162 5.633386 7.122759 46 H 2.469635 5.663895 7.831913 5.649750 4.747923 47 H 5.837805 9.791975 11.650147 3.491855 8.897200 48 H 4.854748 7.573851 9.762152 3.492365 7.156470 11 12 13 14 15 11 C 0.000000 12 C 2.548987 0.000000 13 C 2.527998 2.529145 0.000000 14 C 1.532279 3.909548 3.086077 0.000000 15 C 1.507332 2.890611 3.869617 2.494980 0.000000 16 C 3.170036 3.089942 1.393779 3.854331 4.488419 17 C 3.568000 3.639646 1.395173 3.637713 4.914651 18 C 3.672844 4.395826 5.890081 4.292385 2.217897 19 C 4.450645 4.389789 2.449176 4.879444 5.828649 20 C 4.745785 4.799497 2.438708 4.702141 6.169814 21 C 4.823095 2.528339 3.445349 6.029606 5.401752 22 C 3.915585 4.536742 6.177740 4.770856 2.436624 23 C 5.077784 5.075597 2.793058 5.210593 6.528663 24 C 4.940816 5.506455 7.022907 5.350664 3.586032 25 C 5.611444 3.474048 4.076807 6.532067 6.168919 26 C 6.161098 6.681441 8.326335 6.590910 4.723455 27 C 5.223933 5.698543 7.014589 5.433669 4.125409 28 C 7.354506 7.795351 9.425361 7.674968 5.973104 29 C 6.585301 6.967846 8.283579 6.701729 5.510128 30 C 7.537403 7.920645 9.407461 7.723773 6.302408 31 C 8.917989 9.244286 10.709896 9.037362 7.719441 32 H 1.093272 2.825407 2.630734 2.150362 2.110272 33 H 2.844144 1.091678 3.462638 4.179329 2.619794 34 H 2.742183 1.088938 2.867521 4.223874 3.051658 35 H 2.167634 4.185013 3.553800 1.090597 2.755423 36 H 2.171327 4.249414 2.719003 1.092458 3.447233 37 H 2.163748 4.704524 4.027310 1.092447 2.725545 38 H 3.223157 2.421730 2.718757 3.775719 3.753664 39 H 3.754444 3.880376 2.130350 3.637388 4.942901 40 H 5.164050 5.069954 3.424519 5.661542 6.470107 41 H 5.626607 5.707546 3.422801 5.403342 7.026912 42 H 4.977150 2.863755 3.739047 6.265884 5.550877 43 H 4.950518 5.407837 7.176254 5.814158 3.496319 44 H 6.467996 4.457066 4.875666 7.256517 7.021337 45 H 6.341037 6.896654 8.604952 6.868465 4.847943 46 H 4.579536 5.057547 6.156258 4.713725 3.724477 47 H 8.290520 8.718917 10.415476 8.633221 6.867142 48 H 7.051666 7.371089 8.521782 7.052905 6.142901 16 17 18 19 20 16 C 0.000000 17 C 2.369789 0.000000 18 C 6.625552 6.802871 0.000000 19 C 1.383804 2.783031 7.988298 0.000000 20 C 2.755827 1.390506 8.140930 2.424579 0.000000 21 C 3.494448 4.138505 6.824181 4.213283 4.769360 22 C 6.645348 7.281625 1.367419 8.000425 8.549796 23 C 2.364890 2.384257 8.636364 1.386031 1.385154 24 C 7.897226 7.779203 1.475855 9.252459 9.151958 25 C 4.672350 4.168659 7.309194 5.282002 4.828374 26 C 9.117846 9.142423 2.510170 10.484716 10.509533 27 C 8.075111 7.542717 2.484265 9.383967 8.921508 28 C 10.308426 10.133183 3.780628 11.668463 11.513743 29 C 9.394287 8.709654 3.763763 10.685456 10.077486 30 C 10.433441 9.941131 4.269634 11.760879 11.319546 31 C 11.781870 11.161759 5.704756 13.094688 12.530272 32 H 2.750047 3.844942 4.310266 3.978532 4.814474 33 H 4.140834 4.470846 3.604876 5.463638 5.723230 34 H 2.930475 4.165062 4.668961 4.210713 5.164275 35 H 4.580472 3.848946 4.109341 5.606146 5.008943 36 H 3.400193 3.016671 5.355805 4.189782 3.870627 37 H 4.573354 4.640202 4.319479 5.544516 5.597752 38 H 4.001684 2.879812 4.912485 5.051060 4.194243 39 H 3.350397 1.082928 6.597857 3.865925 2.145364 40 H 2.151680 3.865445 8.640496 1.082469 3.409943 41 H 3.838918 2.163242 8.910567 3.399757 1.083164 42 H 3.391813 4.622842 7.068615 4.038021 5.134325 43 H 7.560552 8.317771 2.212228 8.904672 9.572521 44 H 5.557335 4.708329 8.039979 6.049786 5.258553 45 H 9.252963 9.541144 2.740638 10.619916 10.880600 46 H 7.301675 6.573988 2.673424 8.568401 7.944438 47 H 11.246110 11.167315 4.655015 12.613633 12.545496 48 H 9.722652 8.782893 4.630996 10.960487 10.119085 21 22 23 24 25 21 C 0.000000 22 C 6.869410 0.000000 23 C 4.779063 8.838454 0.000000 24 C 7.829332 2.538261 9.787935 0.000000 25 C 2.090857 7.710076 5.326531 8.015142 0.000000 26 C 8.946822 3.031050 11.092949 1.400588 9.210513 27 C 7.909068 3.764810 9.731468 1.400472 7.733485 28 C 9.979246 4.411573 12.193863 2.421729 10.031669 29 C 9.056881 4.947632 10.963547 2.422038 8.689247 30 C 10.029613 5.208392 12.136420 2.793962 9.795981 31 C 11.262531 6.619568 13.409756 4.229106 10.877679 32 H 4.825897 4.221539 4.841198 5.693979 5.967986 33 H 3.242122 3.834851 6.111609 4.597945 3.882341 34 H 2.645779 4.488300 5.154712 5.926995 4.136042 35 H 6.338852 4.881035 5.756395 4.916476 6.514002 36 H 6.021419 5.792005 4.360670 6.411531 6.498641 37 H 6.906419 4.657059 5.972601 5.389530 7.552237 38 H 3.709709 5.655606 5.094611 5.588004 3.193876 39 H 4.591752 7.267241 3.369402 7.404072 4.184013 40 H 4.701731 8.502193 2.161362 9.968849 6.010179 41 H 5.576110 9.422386 2.144194 9.825393 5.304394 42 H 1.080287 6.909242 4.858763 8.192987 3.150331 43 H 7.607247 1.079910 9.806341 2.943142 8.513970 44 H 3.134988 8.551525 5.889291 8.610968 1.080350 45 H 9.155647 2.743071 11.343352 2.162338 9.644177 46 H 7.228459 4.027143 8.820003 2.146672 6.933967 47 H 10.874723 5.074454 13.187946 3.404442 10.989574 48 H 9.331553 5.886272 11.108369 3.405067 8.726590 26 27 28 29 30 26 C 0.000000 27 C 2.413942 0.000000 28 C 1.385507 2.788669 0.000000 29 C 2.788994 1.385826 2.426534 0.000000 30 C 2.408078 2.407713 1.399982 1.399361 0.000000 31 C 3.719759 3.720129 2.453761 2.454144 1.435145 32 H 6.805062 6.147749 8.074543 7.526164 8.390401 33 H 5.734623 4.811292 6.808051 6.047857 6.942818 34 H 6.987259 6.339782 8.195355 7.648908 8.487254 35 H 6.215200 4.752506 7.164922 5.933397 7.044584 36 H 7.672137 6.415267 8.739801 7.653841 8.732783 37 H 6.495065 5.641975 7.607346 6.888816 7.780014 38 H 6.944621 5.180898 7.786586 6.256556 7.488516 39 H 8.796463 6.989229 9.679661 8.063777 9.354897 40 H 11.142393 10.208390 12.374756 11.536925 12.556338 41 H 11.206395 9.467648 12.138458 10.545805 11.839022 42 H 9.241701 8.439114 10.356464 9.644576 10.539971 43 H 2.927864 4.301624 4.257284 5.302202 5.283783 44 H 9.810195 8.179468 10.524565 9.016917 10.162662 45 H 1.084185 3.402422 2.131532 3.873022 3.384914 46 H 3.392440 1.083357 3.871971 2.145918 3.393139 47 H 2.146814 3.872617 1.083964 3.408463 2.157743 48 H 3.873054 2.147652 3.408434 1.084068 2.156901 31 32 33 34 35 31 C 0.000000 32 H 9.796962 0.000000 33 H 8.256596 3.322434 0.000000 34 H 9.851781 2.597662 1.778316 0.000000 35 H 8.293490 3.059143 4.270532 4.724626 0.000000 36 H 10.020009 2.493303 4.743010 4.538608 1.775880 37 H 9.098333 2.476129 4.894394 4.854690 1.774337 38 H 8.655558 4.034330 2.561725 3.477739 3.473911 39 H 10.506625 4.300412 4.504869 4.620131 3.530506 40 H 13.916747 4.510156 6.144679 4.686299 6.482425 41 H 12.986753 5.789893 6.569660 6.164051 5.564799 42 H 11.821182 4.745544 3.636796 2.541752 6.734786 43 H 6.623689 5.156995 4.667198 5.262194 5.939160 44 H 11.149622 6.905622 4.771638 5.187578 7.122804 45 H 4.583230 6.830869 5.989043 7.036367 6.651997 46 H 4.597211 5.587017 4.271690 5.812471 3.943815 47 H 2.675569 8.949097 7.721301 9.050486 8.167543 48 H 2.675879 8.057569 6.501023 8.156948 6.174617 36 37 38 39 40 36 H 0.000000 37 H 1.772240 0.000000 38 H 3.976045 4.810634 0.000000 39 H 3.152396 4.694642 2.400807 0.000000 40 H 4.999925 6.200469 6.028002 4.948316 0.000000 41 H 4.531660 6.297825 4.741661 2.494194 4.297958 42 H 6.245830 7.035436 4.524870 5.247352 4.294183 43 H 6.830631 5.623746 6.644610 8.324800 9.338380 44 H 7.186364 8.309684 3.718533 4.559837 6.808463 45 H 7.956175 6.664129 7.494816 9.306060 11.189408 46 H 5.618889 5.080638 4.226981 5.963849 9.445651 47 H 9.710036 8.496788 8.831402 10.739949 13.282252 48 H 7.920852 7.331990 6.314553 8.031201 11.869570 41 42 43 44 45 41 H 0.000000 42 H 6.031891 0.000000 43 H 10.464310 7.578562 0.000000 44 H 5.534866 4.166189 9.358587 0.000000 45 H 11.646980 9.328098 2.290437 10.325181 0.000000 46 H 8.446016 7.827814 4.768885 7.349795 4.295139 47 H 13.190799 11.205067 4.713233 11.492596 2.454686 48 H 10.484746 10.012979 6.318798 8.931829 4.957053 46 47 48 46 H 0.000000 47 H 4.955924 0.000000 48 H 2.478127 4.303437 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2845462 0.0627108 0.0596626 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.5947041964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5525447131 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.002042 -0.003230 0.002890 Rot= 1.000000 -0.000001 -0.000004 -0.000055 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= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2025 93. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2401. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2384 723. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99271855 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000194029 -0.000027945 -0.000037116 2 9 0.000195985 0.000036359 0.000073269 3 9 0.000178844 0.000017035 0.000070808 4 8 -0.000041191 0.000140324 0.000092535 5 7 0.000042410 -0.000120704 -0.000130324 6 7 0.000080623 -0.000067948 0.000247465 7 7 0.000198641 -0.000060674 0.000142005 8 7 0.000136888 -0.000232840 -0.000045610 9 7 -0.000267877 -0.000098583 0.000149024 10 6 0.000101321 -0.000133622 -0.000033400 11 6 0.000043391 0.000127130 -0.000248317 12 6 -0.000245559 0.000224099 -0.000181852 13 6 0.000056087 -0.000016716 -0.000206315 14 6 0.000018217 0.000089346 -0.000010518 15 6 0.000342334 -0.000187869 -0.000034559 16 6 0.000035923 0.000021023 -0.000017499 17 6 0.000106302 -0.000071320 0.000175198 18 6 -0.000128437 0.000195863 -0.000228067 19 6 0.000016624 0.000024585 -0.000127797 20 6 -0.000053620 -0.000065724 0.000127379 21 6 0.000120296 0.000582490 -0.000203419 22 6 0.000059021 -0.000072339 0.000058301 23 6 -0.000225996 0.000011239 -0.000145745 24 6 0.000082246 0.000023252 -0.000116143 25 6 -0.000312273 -0.000156935 0.000289344 26 6 -0.000129959 0.000115209 -0.000287398 27 6 -0.000121119 -0.000099489 0.000277275 28 6 -0.000276470 0.000063245 -0.000242658 29 6 0.000160625 -0.000129641 0.000394816 30 6 0.000061495 -0.000012107 0.000044802 31 6 0.000479368 0.000174152 -0.000252295 32 1 -0.000042118 -0.000103519 0.000132601 33 1 0.000010910 -0.000091858 -0.000046333 34 1 -0.000160621 -0.000086846 0.000093012 35 1 -0.000036532 0.000058758 0.000144718 36 1 -0.000145948 0.000061395 -0.000026664 37 1 0.000004933 -0.000046066 0.000023094 38 1 -0.000078957 -0.000035419 -0.000006724 39 1 0.000153492 -0.000016136 0.000034163 40 1 0.000014112 0.000009913 -0.000043934 41 1 -0.000019445 0.000000482 0.000066914 42 1 -0.000110185 0.000025295 0.000010921 43 1 -0.000014485 0.000027044 -0.000060967 44 1 -0.000021097 0.000021429 0.000043814 45 1 -0.000051011 -0.000083308 0.000072739 46 1 -0.000179045 -0.000082178 0.000042005 47 1 0.000070299 0.000045012 -0.000094695 48 1 0.000085585 0.000005106 0.000022148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000582490 RMS 0.000144850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000438577 RMS 0.000119948 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.14D-05 DEPred=-8.04D-05 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 2.5227D-01 3.0772D-01 Trust test= 8.87D-01 RLast= 1.03D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00230 0.00331 0.00400 0.00687 0.00754 Eigenvalues --- 0.01012 0.01089 0.01246 0.01448 0.01610 Eigenvalues --- 0.01611 0.01678 0.01703 0.01738 0.01791 Eigenvalues --- 0.02000 0.02099 0.02104 0.02154 0.02160 Eigenvalues --- 0.02174 0.02189 0.02190 0.02203 0.02208 Eigenvalues --- 0.02215 0.02219 0.02244 0.02250 0.02276 Eigenvalues --- 0.02278 0.02290 0.02333 0.02413 0.02486 Eigenvalues --- 0.02537 0.02564 0.02587 0.03799 0.04595 Eigenvalues --- 0.04824 0.05153 0.05403 0.05611 0.05678 Eigenvalues --- 0.05867 0.06686 0.07084 0.09231 0.12635 Eigenvalues --- 0.14749 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16010 0.16014 0.16100 0.16948 Eigenvalues --- 0.17279 0.18619 0.19922 0.21882 0.22010 Eigenvalues --- 0.22339 0.22581 0.23269 0.23630 0.23894 Eigenvalues --- 0.23968 0.24203 0.24644 0.24835 0.24887 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25204 Eigenvalues --- 0.25773 0.26452 0.27911 0.28462 0.29214 Eigenvalues --- 0.29613 0.30199 0.31964 0.32867 0.34444 Eigenvalues --- 0.34512 0.34532 0.34599 0.34822 0.35105 Eigenvalues --- 0.35189 0.35401 0.35476 0.35492 0.35540 Eigenvalues --- 0.35624 0.35638 0.35717 0.35931 0.36003 Eigenvalues --- 0.36037 0.38334 0.40153 0.41946 0.42534 Eigenvalues --- 0.43077 0.43217 0.44709 0.45791 0.46035 Eigenvalues --- 0.46700 0.46820 0.47307 0.47512 0.47708 Eigenvalues --- 0.47819 0.48081 0.48238 0.49541 0.51676 Eigenvalues --- 0.52962 0.53126 0.54865 0.56432 0.59077 Eigenvalues --- 0.61294 0.65104 1.28220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.14478428D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.16085 0.25480 0.27682 0.30754 Iteration 1 RMS(Cart)= 0.01503253 RMS(Int)= 0.00004969 Iteration 2 RMS(Cart)= 0.00010712 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29937 -0.00007 0.00212 -0.00214 -0.00002 3.29935 R2 3.24228 0.00016 0.00178 -0.00140 0.00038 3.24266 R3 2.55638 0.00012 0.00178 -0.00153 0.00025 2.55663 R4 2.53356 -0.00019 -0.00261 0.00227 -0.00034 2.53322 R5 2.65720 -0.00009 -0.00193 0.00151 -0.00042 2.65678 R6 1.83745 -0.00002 -0.00014 0.00011 -0.00003 1.83741 R7 2.55749 -0.00018 -0.00001 -0.00037 -0.00038 2.55711 R8 2.73858 0.00001 -0.00146 0.00138 -0.00008 2.73850 R9 2.53381 0.00013 0.00150 -0.00116 0.00034 2.53415 R10 2.45099 -0.00025 -0.00194 0.00158 -0.00037 2.45062 R11 2.60685 -0.00037 -0.00067 0.00008 -0.00059 2.60627 R12 2.49800 0.00011 0.00022 -0.00004 0.00018 2.49818 R13 2.50060 -0.00038 -0.00217 0.00149 -0.00068 2.49993 R14 2.56166 -0.00033 -0.00078 0.00031 -0.00048 2.56119 R15 2.19203 -0.00032 -0.00045 0.00027 -0.00018 2.19185 R16 2.94547 -0.00002 0.00200 -0.00240 -0.00040 2.94507 R17 2.92719 -0.00000 0.00022 -0.00032 -0.00009 2.92709 R18 2.90347 -0.00044 -0.00061 -0.00011 -0.00072 2.90275 R19 2.89559 -0.00022 -0.00013 -0.00030 -0.00042 2.89516 R20 2.84844 0.00002 -0.00022 0.00008 -0.00014 2.84830 R21 2.06599 0.00016 0.00085 -0.00047 0.00039 2.06637 R22 2.06297 -0.00002 0.00013 -0.00011 0.00002 2.06299 R23 2.05779 0.00016 0.00023 0.00001 0.00024 2.05803 R24 2.63386 -0.00023 -0.00092 0.00068 -0.00024 2.63363 R25 2.63649 -0.00034 -0.00018 -0.00030 -0.00048 2.63601 R26 2.06093 -0.00011 -0.00035 0.00021 -0.00014 2.06079 R27 2.06445 0.00013 0.00019 0.00000 0.00019 2.06464 R28 2.06443 0.00005 0.00008 0.00002 0.00010 2.06453 R29 2.61501 0.00002 -0.00039 0.00042 0.00003 2.61504 R30 2.62768 0.00007 -0.00045 0.00051 0.00006 2.62773 R31 2.04644 0.00007 0.00017 -0.00005 0.00013 2.04657 R32 2.58405 0.00007 -0.00024 0.00035 0.00012 2.58416 R33 2.78896 -0.00010 -0.00003 -0.00020 -0.00023 2.78873 R34 2.61922 -0.00003 0.00045 -0.00051 -0.00006 2.61916 R35 2.04557 -0.00004 -0.00005 -0.00004 -0.00008 2.04549 R36 2.61756 -0.00008 0.00031 -0.00043 -0.00011 2.61745 R37 2.04688 -0.00006 0.00003 -0.00014 -0.00011 2.04678 R38 2.04145 0.00004 0.00027 -0.00022 0.00004 2.04149 R39 2.04073 -0.00006 -0.00008 -0.00004 -0.00011 2.04062 R40 2.64673 -0.00024 -0.00093 0.00055 -0.00038 2.64635 R41 2.64651 -0.00043 -0.00021 -0.00046 -0.00068 2.64583 R42 2.04157 -0.00001 0.00000 -0.00008 -0.00008 2.04149 R43 2.61823 0.00008 -0.00019 0.00031 0.00013 2.61836 R44 2.04881 0.00010 0.00053 -0.00034 0.00019 2.04901 R45 2.61883 0.00019 -0.00014 0.00041 0.00027 2.61910 R46 2.04725 0.00012 0.00023 0.00002 0.00025 2.04750 R47 2.64558 -0.00029 -0.00041 -0.00004 -0.00045 2.64513 R48 2.04840 0.00001 0.00020 -0.00019 0.00001 2.04841 R49 2.64441 -0.00019 -0.00041 0.00013 -0.00028 2.64413 R50 2.04859 -0.00002 0.00024 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-0.00028 0.00060 3.14050 D116 0.00028 0.00001 0.00090 -0.00058 0.00032 0.00060 D117 -0.00115 -0.00001 -0.00062 0.00045 -0.00017 -0.00132 D118 -3.14009 0.00000 -0.00068 0.00082 0.00015 -3.13995 D119 3.13403 -0.00001 -0.00047 0.00011 -0.00035 3.13368 D120 -0.00490 -0.00000 -0.00052 0.00049 -0.00003 -0.00494 D121 0.00318 0.00000 0.00040 -0.00032 0.00008 0.00325 D122 -3.14107 -0.00001 0.00045 -0.00069 -0.00024 -3.14131 D123 -3.14038 0.00001 0.00038 -0.00002 0.00036 -3.14002 D124 -0.00145 0.00000 0.00043 -0.00039 0.00004 -0.00140 Item Value Threshold Converged? Maximum Force 0.000439 0.000002 NO RMS Force 0.000120 0.000001 NO Maximum Displacement 0.081638 0.000006 NO RMS Displacement 0.015052 0.000004 NO Predicted change in Energy=-1.497767D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759636 -1.710710 2.595283 2 9 0 -3.555912 -0.986172 1.771604 3 9 0 -6.992893 -0.954666 -1.399571 4 8 0 -0.816625 0.234650 -1.263247 5 7 0 -2.108772 2.017168 0.705506 6 7 0 1.552579 -1.055128 0.250654 7 7 0 -1.827364 2.726541 -0.411925 8 7 0 -3.644912 3.573927 0.621336 9 7 0 8.623585 1.001357 -1.673409 10 6 0 -1.514999 -0.225687 -0.133227 11 6 0 -0.880378 -1.586015 0.285785 12 6 0 -1.364618 0.810980 1.007807 13 6 0 -3.000128 -0.434179 -0.465546 14 6 0 -0.817377 -2.560919 -0.894378 15 6 0 0.486928 -1.414449 0.896409 16 6 0 -3.946650 -0.799707 0.489837 17 6 0 -3.470234 -0.254558 -1.766520 18 6 0 2.655392 -0.986590 1.076024 19 6 0 -5.289747 -0.980674 0.210018 20 6 0 -4.809176 -0.425691 -2.100495 21 6 0 -3.198244 2.528170 1.297322 22 6 0 2.413523 -1.305341 2.383655 23 6 0 -5.697122 -0.785970 -1.100378 24 6 0 3.949352 -0.573106 0.499413 25 6 0 -2.775783 3.647471 -0.416017 26 6 0 5.147104 -0.711722 1.211635 27 6 0 3.984577 -0.027435 -0.789511 28 6 0 6.351049 -0.306366 0.658444 29 6 0 5.183263 0.379382 -1.353921 30 6 0 6.372205 0.242491 -0.629028 31 6 0 7.617092 0.662083 -1.207382 32 1 0 -1.532977 -2.005933 1.056157 33 1 0 -0.308987 1.068846 1.112372 34 1 0 -1.735689 0.422476 1.955135 35 1 0 -0.157651 -2.172315 -1.670905 36 1 0 -1.812560 -2.712532 -1.319010 37 1 0 -0.433945 -3.527409 -0.559067 38 1 0 -1.006661 1.183575 -1.357215 39 1 0 -2.754944 0.020447 -2.531774 40 1 0 -5.988480 -1.261046 0.987711 41 1 0 -5.161769 -0.283939 -3.114747 42 1 0 -3.616754 2.115901 2.203939 43 1 0 3.098170 -1.312909 3.218686 44 1 0 -2.834957 4.396804 -1.191947 45 1 0 5.148638 -1.150508 2.203170 46 1 0 3.058256 0.075205 -1.342091 47 1 0 7.274100 -0.418390 1.215601 48 1 0 5.202460 0.803409 -2.351418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452792 0.000000 3 F 8.753980 4.676557 0.000000 4 O 4.599705 4.266664 6.291212 0.000000 5 N 5.069132 3.500118 6.092437 2.953473 0.000000 6 N 2.560436 5.330546 8.703932 3.093308 4.801186 7 N 5.951896 4.641112 6.419457 2.820614 1.353164 8 N 7.157087 4.703779 5.983411 4.764623 2.188677 9 N 9.349799 12.812437 15.740883 9.480171 11.039683 10 C 3.850198 2.893448 5.669423 1.405910 2.467071 11 C 2.835309 3.118647 6.371960 2.391315 3.829889 12 C 3.659434 2.935117 6.371064 2.406271 1.449152 13 C 5.013385 2.370324 4.133460 2.418954 2.859192 14 C 3.922698 4.133627 6.400959 2.819799 5.018586 15 C 1.745943 4.158599 7.837770 3.013784 4.306983 16 C 5.235643 1.352913 3.587962 3.733665 3.370325 17 C 6.248000 3.613990 3.610254 2.744858 3.622876 18 C 2.535033 6.250131 9.960874 4.361023 5.644210 19 C 6.543506 2.333402 2.343536 4.863778 4.398995 20 C 7.396842 4.108280 2.353663 4.132492 4.597106 21 C 5.942863 3.564192 5.814013 4.181968 1.341014 22 C 1.715941 6.009213 10.144774 5.109337 5.857167 23 C 7.496851 3.587916 1.340522 4.988731 4.898474 24 C 3.982601 7.623522 11.112356 5.145287 6.591879 25 C 7.090643 5.183139 6.319103 4.025350 2.088206 26 C 4.707690 8.725330 12.420023 6.525851 7.768575 27 C 4.968953 8.021064 11.033439 4.831631 6.598817 28 C 6.081730 9.992455 13.517268 7.440508 8.773233 29 C 6.287542 9.381196 12.249105 6.002319 7.752250 30 C 6.761074 10.287865 13.440714 7.216757 8.766838 31 C 8.192382 11.680202 14.700425 8.444727 10.004391 32 H 2.777074 2.375720 6.078359 3.303484 4.079195 33 H 3.326698 3.898744 7.421527 2.568492 2.074628 34 H 3.344685 2.308936 6.386609 3.352304 2.060050 35 H 4.388035 4.980561 6.948153 2.528619 5.196727 36 H 4.789732 3.946073 5.471054 3.111410 5.153296 37 H 3.830790 4.651515 7.095439 3.846479 5.928450 38 H 5.207584 4.582139 6.356795 0.972318 2.482810 39 H 6.452588 4.491536 4.493656 2.326397 3.858033 40 H 6.951514 2.570492 2.608032 5.835409 5.087087 41 H 8.348842 5.191178 2.597059 4.751553 5.404648 42 H 5.826568 3.132646 5.814807 4.837479 2.128158 43 H 2.452676 6.817449 11.103432 6.148844 6.672161 44 H 8.035293 6.186989 6.780102 4.626259 3.128951 45 H 4.441950 8.716791 12.666289 7.036979 8.058981 46 H 4.896536 7.387072 10.103937 3.878962 5.887449 47 H 6.783204 10.859129 14.514607 8.487107 9.707236 48 H 7.108399 9.844338 12.358134 6.143044 8.016989 6 7 8 9 10 6 N 0.000000 7 N 5.115080 0.000000 8 N 6.969897 2.255919 0.000000 9 N 7.611194 10.667236 12.743625 0.000000 10 C 3.200839 2.981761 4.420742 10.328053 0.000000 11 C 2.490453 4.470092 5.863467 10.042820 1.558463 12 C 3.544810 2.428816 3.603190 10.343566 1.548952 13 C 4.650339 3.371706 4.202615 11.774140 1.536070 14 C 3.032358 5.404634 6.923054 10.120694 2.553299 15 C 1.296813 4.920923 6.483183 8.868217 2.545784 16 C 5.510351 4.211766 4.386001 12.881548 2.575002 17 C 5.471614 3.663455 4.515492 12.159212 2.547827 18 C 1.379177 6.008031 7.790949 6.865175 4.408336 19 C 6.842851 5.110611 4.859944 14.179441 3.864782 20 C 6.811462 4.656076 4.976025 13.515100 3.842102 21 C 6.042008 2.200043 1.322905 12.284626 3.530370 22 C 2.313768 6.485095 7.976067 7.768236 4.788907 23 C 7.379424 5.271312 5.117086 14.443183 4.328908 24 C 2.457387 6.714808 8.653646 5.389669 5.511812 25 C 6.426010 1.321979 1.355321 11.769815 4.083001 26 C 3.736579 7.943602 9.798714 4.831566 6.813847 27 C 2.837730 6.442485 8.553911 4.833227 5.542143 28 C 4.873629 8.788097 10.722746 3.508859 7.906199 29 C 4.220705 7.452879 9.593927 3.510660 6.835417 30 C 5.068181 8.570331 10.630358 2.595249 7.916629 31 C 6.469389 9.700128 11.775218 1.159877 9.237805 32 H 3.327690 4.963692 5.981987 10.938467 2.141082 33 H 2.952838 2.716045 4.200587 9.357135 2.163746 34 H 3.987640 3.304557 3.918647 10.991632 2.197743 35 H 2.804529 5.326515 7.101736 9.337146 2.827757 36 H 4.066324 5.514212 6.829496 11.082946 2.771104 37 H 3.273240 6.408990 7.882425 10.187754 3.500197 38 H 3.761215 1.986926 4.072937 9.637158 1.934574 39 H 5.239611 3.560493 4.833360 11.452943 2.711287 40 H 7.579790 5.930828 5.385490 15.023730 4.726573 41 H 7.550042 5.242757 5.580529 13.919965 4.710816 42 H 6.371243 3.227622 2.152037 12.888053 3.919534 43 H 3.356265 7.332079 8.723333 7.734250 5.805058 44 H 7.145287 2.100822 2.149686 11.960729 4.922458 45 H 4.093050 8.398502 10.106879 5.633262 7.121665 46 H 2.466081 5.635962 7.812078 5.651585 4.739889 47 H 5.837153 9.766067 11.641158 3.490439 8.894084 48 H 4.852481 7.541783 9.735965 3.493276 7.148683 11 12 13 14 15 11 C 0.000000 12 C 2.549783 0.000000 13 C 2.526770 2.529047 0.000000 14 C 1.532054 3.909921 3.077551 0.000000 15 C 1.507256 2.897096 3.869807 2.494498 0.000000 16 C 3.172057 3.086988 1.393654 3.848412 4.494421 17 C 3.562596 3.642236 1.394918 3.621821 4.908734 18 C 3.672255 4.404134 5.887826 4.291983 2.217558 19 C 4.451372 4.387838 2.448959 4.870212 5.833461 20 C 4.740901 4.801654 2.438398 4.684909 6.165046 21 C 4.829310 2.528783 3.452892 6.030830 5.411605 22 C 3.915306 4.543800 6.179360 4.770817 2.436304 23 C 5.075681 5.075951 2.792946 5.196613 6.528752 24 C 4.939425 5.514747 7.017529 5.349370 3.585227 25 C 5.610211 3.473376 4.088110 6.527502 6.163666 26 C 6.160530 6.690493 8.322701 6.590133 4.723393 27 C 5.220461 5.705014 7.004034 5.430312 4.123067 28 C 7.353225 7.803976 9.419352 7.673370 5.972638 29 C 6.581730 6.974152 8.271577 6.698077 5.507938 30 C 7.535269 7.928483 9.398150 7.721374 6.301500 31 C 8.915743 9.252046 10.699414 9.034709 7.718624 32 H 1.093476 2.822353 2.634107 2.150508 2.110779 33 H 2.838666 1.091689 3.462823 4.178601 2.616654 34 H 2.748150 1.089063 2.862230 4.226543 3.071680 35 H 2.166729 4.187161 3.543118 1.090525 2.753351 36 H 2.171029 4.246159 2.707325 1.092560 3.446845 37 H 2.163812 4.705620 4.020213 1.092500 2.725988 38 H 3.222736 2.420804 2.717740 3.777734 3.749581 39 H 3.746112 3.884145 2.129812 3.619210 4.931642 40 H 5.166334 5.066931 3.424312 5.654400 6.477868 41 H 5.620439 5.710749 3.422504 5.384089 7.019629 42 H 4.987109 2.864553 3.742898 6.269667 5.568950 43 H 4.950287 5.414367 7.178786 5.814321 3.495979 44 H 6.465152 4.456338 4.888080 7.250454 7.011904 45 H 6.341535 6.906434 8.604508 6.868581 4.848591 46 H 4.574108 5.062134 6.142622 4.708516 3.720441 47 H 8.289958 8.728228 10.410872 8.632174 6.867294 48 H 7.047347 7.376379 8.507090 7.048411 6.140319 16 17 18 19 20 16 C 0.000000 17 C 2.369664 0.000000 18 C 6.630649 6.792586 0.000000 19 C 1.383819 2.782907 7.992198 0.000000 20 C 2.755659 1.390536 8.131707 2.424340 0.000000 21 C 3.505268 4.147853 6.831366 4.227126 4.781794 22 C 6.655375 7.276448 1.367480 8.010648 8.546857 23 C 2.364978 2.384360 8.633740 1.386001 1.385094 24 C 7.899259 7.764418 1.475731 9.252611 9.137454 25 C 4.687098 4.187117 7.293721 5.303928 4.854153 26 C 9.122780 9.128906 2.510492 10.488252 10.496644 27 C 8.070780 7.521990 2.483330 9.376609 8.899852 28 C 10.310889 10.116360 3.780868 11.668930 11.496809 29 C 9.388558 8.686492 3.763063 10.676123 10.052580 30 C 10.431530 9.920411 4.269958 11.755903 11.297565 31 C 11.778689 11.139195 5.705307 13.087939 12.505720 32 H 2.757085 3.845489 4.310672 3.985025 4.816129 33 H 4.136621 4.475813 3.607449 5.461020 5.727814 34 H 2.920476 4.161459 4.694667 4.200666 5.158861 35 H 4.572677 3.828857 4.106674 5.594309 4.987177 36 H 3.388978 2.998297 5.355153 4.174696 3.849684 37 H 4.569426 4.624775 4.321260 5.536800 5.580260 38 H 3.998568 2.881831 4.903152 5.048269 4.195393 39 H 3.350067 1.082996 6.580431 3.865862 2.145905 40 H 2.151692 3.865277 8.648679 1.082425 3.409632 41 H 3.838692 2.163301 8.897432 3.399393 1.083108 42 H 3.398197 4.626563 7.087839 4.045170 5.139038 43 H 7.572284 8.313623 2.212134 8.917377 9.571153 44 H 5.573866 4.729574 8.016767 6.075258 5.289561 45 H 9.261903 9.531323 2.741095 10.628329 10.872210 46 H 7.293157 6.550577 2.671514 8.556464 7.919757 47 H 11.250661 11.151708 4.655619 12.616560 12.530048 48 H 9.713337 8.756541 4.630227 10.946703 10.089921 21 22 23 24 25 21 C 0.000000 22 C 6.882431 0.000000 23 C 4.793420 8.842556 0.000000 24 C 7.832158 2.538761 9.780547 0.000000 25 C 2.089698 7.700481 5.353314 7.992417 0.000000 26 C 8.952602 3.032900 11.088199 1.400388 9.188251 27 C 7.904360 3.764337 9.716342 1.400115 7.703694 28 C 9.981571 4.413436 12.185315 2.421692 10.004317 29 C 9.049644 4.947649 10.945552 2.421697 8.654854 30 C 10.026398 5.209915 12.122234 2.794422 9.763450 31 C 11.257323 6.621437 13.393155 4.229793 10.842078 32 H 4.836255 4.222315 4.845519 5.693759 5.972674 33 H 3.242165 3.829489 6.112986 4.604909 3.882056 34 H 2.646835 4.514968 5.146791 5.952311 4.135789 35 H 6.336414 4.878733 5.738745 4.912761 6.503789 36 H 6.019158 5.792210 4.341574 6.409636 6.495600 37 H 6.910684 4.658892 5.958987 5.390880 7.548746 38 H 3.695611 5.646811 5.093672 5.576294 3.175914 39 H 4.598605 7.254806 3.369810 7.381598 4.199067 40 H 4.715870 8.517293 2.161180 9.973575 6.032032 41 H 5.588358 9.415983 2.143903 9.806034 5.332172 42 H 1.080310 6.935520 4.864904 8.208662 3.149144 43 H 7.621703 1.079849 9.812703 2.943852 8.504102 44 H 3.133725 8.534982 5.921277 8.578318 1.080310 45 H 9.166443 2.745433 11.343581 2.162052 9.626899 46 H 7.219926 4.025267 8.800948 2.146042 6.903239 47 H 10.879287 5.077030 13.181482 3.404528 10.963282 48 H 9.319867 5.886077 11.085671 3.404747 8.688315 26 27 28 29 30 26 C 0.000000 27 C 2.413359 0.000000 28 C 1.385575 2.788291 0.000000 29 C 2.788170 1.385969 2.425611 0.000000 30 C 2.408202 2.408191 1.399742 1.399211 0.000000 31 C 3.720191 3.720916 2.453989 2.454570 1.435372 32 H 6.806074 6.145270 8.074935 7.523702 8.389706 33 H 5.740141 4.822208 6.815669 6.059933 6.953681 34 H 7.015129 6.360577 8.222406 7.669655 8.511653 35 H 6.211505 4.747148 7.160364 5.927647 7.039589 36 H 7.671006 6.410687 8.737533 7.648705 8.729182 37 H 6.497045 5.641476 7.608785 6.888239 7.780792 38 H 6.932530 5.167329 7.772947 6.241947 7.474193 39 H 8.774483 6.961244 9.654192 8.033138 9.326017 40 H 11.151374 10.205007 12.380784 11.531786 12.556313 41 H 11.188094 9.440771 12.115382 10.514761 11.810525 42 H 9.262037 8.445997 10.373670 9.649569 10.550577 43 H 2.930497 4.301604 4.260187 5.302848 5.286159 44 H 9.776888 8.138912 10.484582 8.969825 10.116670 45 H 1.084287 3.401834 2.131795 3.872294 3.385102 46 H 3.391764 1.083490 3.871722 2.146700 3.393922 47 H 2.147130 3.872245 1.083972 3.407415 2.157043 48 H 3.872212 2.147811 3.407363 1.084051 2.156283 31 32 33 34 35 31 C 0.000000 32 H 9.796207 0.000000 33 H 8.268582 3.309921 0.000000 34 H 9.875902 2.597387 1.778629 0.000000 35 H 8.288262 3.058770 4.274888 4.729832 0.000000 36 H 10.015928 2.493766 4.740377 4.533675 1.776060 37 H 9.098975 2.476229 4.892329 4.859767 1.774486 38 H 8.640805 4.034146 2.568808 3.475977 3.475804 39 H 10.475917 4.297984 4.512388 4.618751 3.506456 40 H 13.915044 4.517858 6.140079 4.675081 6.472806 41 H 12.955010 5.790495 6.576326 6.159607 5.540022 42 H 11.830046 4.759101 3.637191 2.543226 6.735622 43 H 6.626562 5.157939 4.660262 5.289075 5.936922 44 H 11.099266 6.909715 4.771342 5.187272 7.109901 45 H 4.583734 6.833108 5.991748 7.066099 6.649004 46 H 4.598430 5.582307 4.283695 5.828740 3.937197 47 H 2.675054 8.950437 7.728243 9.079111 8.163277 48 H 2.675675 8.054196 6.514933 8.174926 6.168372 36 37 38 39 40 36 H 0.000000 37 H 1.772601 0.000000 38 H 3.978766 4.812318 0.000000 39 H 3.134973 4.676097 2.406023 0.000000 40 H 4.986590 6.195303 6.024398 4.948207 0.000000 41 H 4.509982 6.277253 4.744201 2.495058 4.297481 42 H 6.243400 7.043537 4.512609 5.249821 4.302100 43 H 6.831171 5.625945 6.634828 8.312916 9.356663 44 H 7.183599 8.304127 3.700651 4.577558 6.834243 45 H 7.956378 6.666697 7.484116 9.287488 11.203792 46 H 5.612205 5.078131 4.213343 5.933939 9.437000 47 H 9.708487 8.498788 8.817974 10.715275 13.291276 48 H 7.914430 7.330591 6.299694 7.997864 11.859548 41 42 43 44 45 41 H 0.000000 42 H 6.036118 0.000000 43 H 10.459338 7.607671 0.000000 44 H 5.569612 4.164825 9.341118 0.000000 45 H 11.633386 9.354225 2.293919 10.297440 0.000000 46 H 8.416656 7.829082 4.767509 7.309495 4.294293 47 H 13.168934 11.225423 4.717086 11.453183 2.455377 48 H 10.449031 10.012614 6.319247 8.880142 4.956305 46 47 48 46 H 0.000000 47 H 4.955680 0.000000 48 H 2.479240 4.302105 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2830403 0.0628111 0.0597505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.5410359433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.4989088955 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.001074 0.000026 -0.001461 Rot= 1.000000 -0.000037 -0.000010 -0.000067 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= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1458. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3245 569. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1458. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3061 375. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99272417 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000065067 0.000013390 -0.000083746 2 9 0.000018305 -0.000104071 -0.000006239 3 9 0.000049856 0.000019623 0.000028229 4 8 0.000050789 -0.000278581 0.000033387 5 7 -0.000126122 -0.000317358 0.000185563 6 7 0.000011607 -0.000119302 0.000116257 7 7 -0.000340823 0.000291113 0.000132278 8 7 0.000330641 -0.000157269 -0.000159458 9 7 -0.000110101 -0.000025376 0.000022593 10 6 0.000045658 0.000028340 -0.000093519 11 6 -0.000023864 0.000058177 -0.000052496 12 6 0.000121957 0.000007329 0.000033301 13 6 -0.000014141 0.000097935 -0.000018982 14 6 -0.000015315 -0.000048276 -0.000039058 15 6 0.000035429 -0.000030136 0.000056253 16 6 0.000001848 0.000036981 0.000070151 17 6 0.000027152 0.000000724 0.000019907 18 6 -0.000066637 0.000101036 -0.000016809 19 6 0.000024704 0.000016768 -0.000011665 20 6 -0.000040433 -0.000034818 0.000036587 21 6 0.000070973 -0.000074272 0.000130398 22 6 0.000086516 -0.000033254 0.000024736 23 6 -0.000055140 -0.000021986 -0.000085914 24 6 0.000069137 -0.000028590 0.000000332 25 6 -0.000146988 0.000347216 -0.000243442 26 6 0.000001851 0.000037098 -0.000083761 27 6 -0.000024058 0.000031935 -0.000016890 28 6 -0.000113280 -0.000011283 -0.000018938 29 6 0.000022401 -0.000053067 0.000125368 30 6 -0.000006768 0.000019324 -0.000063029 31 6 0.000174586 0.000040932 -0.000014418 32 1 -0.000033042 -0.000062965 0.000075683 33 1 -0.000008034 0.000021615 -0.000016613 34 1 0.000002594 0.000025068 -0.000047473 35 1 -0.000012999 0.000022263 0.000053606 36 1 -0.000016718 -0.000004662 -0.000011348 37 1 -0.000000581 -0.000010565 -0.000005538 38 1 0.000074319 0.000183928 -0.000089403 39 1 0.000021026 0.000011509 0.000024444 40 1 -0.000001516 0.000001142 -0.000011641 41 1 -0.000008834 0.000003565 0.000011115 42 1 -0.000022375 -0.000008897 0.000030147 43 1 0.000025680 0.000003915 -0.000022732 44 1 -0.000004135 0.000028989 -0.000026260 45 1 -0.000022388 -0.000031401 0.000037834 46 1 -0.000029231 -0.000015217 0.000014690 47 1 0.000025171 0.000008986 -0.000014479 48 1 0.000016389 0.000012446 -0.000009012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347216 RMS 0.000090164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000434746 RMS 0.000076569 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.62D-06 DEPred=-1.50D-05 R= 3.75D-01 Trust test= 3.75D-01 RLast= 4.96D-02 DXMaxT set to 2.52D-01 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00284 0.00350 0.00613 0.00689 0.00879 Eigenvalues --- 0.00944 0.01088 0.01242 0.01448 0.01610 Eigenvalues --- 0.01639 0.01690 0.01731 0.01737 0.01792 Eigenvalues --- 0.02001 0.02096 0.02104 0.02153 0.02156 Eigenvalues --- 0.02160 0.02188 0.02189 0.02201 0.02206 Eigenvalues --- 0.02215 0.02219 0.02244 0.02250 0.02277 Eigenvalues --- 0.02278 0.02289 0.02340 0.02410 0.02489 Eigenvalues --- 0.02554 0.02565 0.02619 0.03825 0.04633 Eigenvalues --- 0.04871 0.05355 0.05482 0.05610 0.05674 Eigenvalues --- 0.05859 0.06726 0.07028 0.09213 0.12591 Eigenvalues --- 0.14596 0.15724 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16011 0.16172 0.16867 Eigenvalues --- 0.17089 0.18335 0.19908 0.21452 0.21926 Eigenvalues --- 0.22319 0.22582 0.23085 0.23399 0.23653 Eigenvalues --- 0.23950 0.24160 0.24612 0.24779 0.24875 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25404 Eigenvalues --- 0.26237 0.26832 0.28084 0.29031 0.29306 Eigenvalues --- 0.29608 0.31275 0.32539 0.32946 0.34289 Eigenvalues --- 0.34506 0.34528 0.34604 0.34850 0.35081 Eigenvalues --- 0.35196 0.35391 0.35468 0.35492 0.35503 Eigenvalues --- 0.35614 0.35631 0.35712 0.35934 0.36026 Eigenvalues --- 0.36055 0.38562 0.39988 0.41904 0.42535 Eigenvalues --- 0.43005 0.43184 0.44594 0.44960 0.45841 Eigenvalues --- 0.46581 0.46812 0.47274 0.47482 0.47627 Eigenvalues --- 0.47824 0.48039 0.48236 0.49397 0.51951 Eigenvalues --- 0.52982 0.53261 0.54662 0.56216 0.59448 Eigenvalues --- 0.61561 0.65139 1.28018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.62469322D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.12197 0.26422 0.20237 0.18840 0.22303 Iteration 1 RMS(Cart)= 0.00866577 RMS(Int)= 0.00001582 Iteration 2 RMS(Cart)= 0.00003372 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29935 -0.00005 0.00154 -0.00168 -0.00015 3.29921 R2 3.24266 0.00007 0.00094 -0.00082 0.00012 3.24278 R3 2.55663 0.00001 0.00105 -0.00104 0.00001 2.55664 R4 2.53322 -0.00006 -0.00157 0.00154 -0.00003 2.53319 R5 2.65678 0.00008 -0.00100 0.00102 0.00002 2.65681 R6 1.83741 0.00017 -0.00007 0.00016 0.00010 1.83751 R7 2.55711 0.00031 0.00034 -0.00026 0.00008 2.55719 R8 2.73850 0.00021 -0.00097 0.00118 0.00021 2.73871 R9 2.53415 -0.00008 0.00077 -0.00078 -0.00001 2.53414 R10 2.45062 -0.00007 -0.00106 0.00100 -0.00006 2.45056 R11 2.60627 -0.00005 0.00005 -0.00022 -0.00018 2.60609 R12 2.49818 0.00001 -0.00000 0.00005 0.00005 2.49822 R13 2.49993 0.00013 -0.00095 0.00090 -0.00004 2.49988 R14 2.56119 -0.00017 -0.00014 -0.00007 -0.00020 2.56098 R15 2.19185 -0.00011 -0.00016 0.00010 -0.00006 2.19179 R16 2.94507 0.00010 0.00181 -0.00186 -0.00005 2.94502 R17 2.92709 0.00009 0.00024 -0.00016 0.00007 2.92717 R18 2.90275 -0.00004 0.00020 -0.00045 -0.00025 2.90250 R19 2.89516 0.00002 0.00029 -0.00039 -0.00010 2.89506 R20 2.84830 0.00005 -0.00003 0.00005 0.00003 2.84833 R21 2.06637 0.00010 0.00026 -0.00010 0.00016 2.06653 R22 2.06299 -0.00000 0.00007 -0.00008 -0.00001 2.06299 R23 2.05803 -0.00005 -0.00004 0.00006 0.00002 2.05805 R24 2.63363 0.00002 -0.00045 0.00043 -0.00003 2.63360 R25 2.63601 -0.00005 0.00030 -0.00047 -0.00017 2.63585 R26 2.06079 -0.00004 -0.00013 0.00006 -0.00007 2.06073 R27 2.06464 0.00002 -0.00003 0.00010 0.00007 2.06471 R28 2.06453 0.00001 -0.00003 0.00007 0.00003 2.06456 R29 2.61504 0.00001 -0.00030 0.00033 0.00003 2.61507 R30 2.62773 0.00003 -0.00037 0.00043 0.00006 2.62779 R31 2.04657 -0.00000 0.00001 0.00002 0.00003 2.04660 R32 2.58416 -0.00002 -0.00027 0.00030 0.00003 2.58419 R33 2.78873 0.00000 0.00018 -0.00025 -0.00006 2.78866 R34 2.61916 0.00001 0.00037 -0.00040 -0.00002 2.61914 R35 2.04549 -0.00001 0.00004 -0.00007 -0.00003 2.04546 R36 2.61745 -0.00005 0.00033 -0.00040 -0.00008 2.61737 R37 2.04678 -0.00001 0.00012 -0.00016 -0.00004 2.04674 R38 2.04149 0.00003 0.00015 -0.00012 0.00003 2.04152 R39 2.04062 -0.00000 0.00005 -0.00008 -0.00003 2.04059 R40 2.64635 -0.00007 -0.00033 0.00021 -0.00012 2.64623 R41 2.64583 -0.00003 0.00045 -0.00066 -0.00021 2.64563 R42 2.04149 0.00004 0.00007 -0.00005 0.00002 2.04151 R43 2.61836 -0.00003 -0.00025 0.00027 0.00002 2.61838 R44 2.04901 0.00005 0.00021 -0.00013 0.00008 2.04908 R45 2.61910 0.00002 -0.00034 0.00044 0.00010 2.61920 R46 2.04750 0.00002 -0.00006 0.00014 0.00008 2.04758 R47 2.64513 -0.00003 0.00011 -0.00025 -0.00014 2.64499 R48 2.04841 0.00001 0.00013 -0.00012 0.00001 2.04842 R49 2.64413 -0.00004 -0.00004 -0.00005 -0.00010 2.64403 R50 2.04856 0.00001 0.00020 -0.00021 -0.00001 2.04855 R51 2.71246 0.00006 0.00001 0.00013 0.00015 2.71261 A1 1.56125 0.00002 -0.00034 0.00032 -0.00002 1.56123 A2 1.87564 0.00023 0.00151 -0.00126 0.00026 1.87590 A3 2.09649 0.00043 -0.00004 0.00050 0.00047 2.09696 A4 1.91095 -0.00025 -0.00048 0.00019 -0.00029 1.91066 A5 2.26829 -0.00018 0.00056 -0.00066 -0.00010 2.26818 A6 1.95288 0.00007 0.00100 -0.00095 0.00005 1.95293 A7 1.79113 0.00032 0.00096 -0.00071 0.00025 1.79138 A8 1.79003 0.00031 0.00164 -0.00153 0.00012 1.79014 A9 1.87510 -0.00005 0.00122 -0.00130 -0.00008 1.87501 A10 1.90152 0.00006 0.00070 -0.00045 0.00025 1.90177 A11 1.92924 0.00006 -0.00000 0.00012 0.00012 1.92936 A12 1.92473 0.00006 -0.00034 0.00071 0.00038 1.92511 A13 1.91070 -0.00006 -0.00147 0.00099 -0.00047 1.91023 A14 1.92205 -0.00007 -0.00008 -0.00010 -0.00018 1.92187 A15 1.94451 -0.00006 -0.00029 -0.00003 -0.00032 1.94419 A16 1.95948 0.00009 -0.00010 0.00047 0.00037 1.95985 A17 1.85625 0.00000 -0.00053 0.00067 0.00014 1.85639 A18 1.92538 -0.00000 -0.00008 0.00007 -0.00000 1.92538 A19 1.89956 0.00001 0.00093 -0.00107 -0.00014 1.89942 A20 1.87517 -0.00005 0.00010 -0.00016 -0.00006 1.87511 A21 1.93215 0.00029 0.00045 0.00002 0.00047 1.93262 A22 1.89645 0.00003 0.00030 0.00014 0.00044 1.89689 A23 1.87907 -0.00023 0.00011 -0.00075 -0.00065 1.87842 A24 1.89919 -0.00008 -0.00069 0.00066 -0.00003 1.89916 A25 1.94867 -0.00006 -0.00042 0.00013 -0.00029 1.94838 A26 1.90754 0.00005 0.00028 -0.00021 0.00007 1.90761 A27 2.14591 -0.00000 0.00049 -0.00058 -0.00009 2.14582 A28 2.10614 -0.00002 -0.00034 0.00031 -0.00002 2.10612 A29 2.03112 0.00002 -0.00016 0.00027 0.00011 2.03123 A30 1.92478 -0.00007 -0.00148 0.00119 -0.00029 1.92449 A31 1.92862 0.00002 0.00027 -0.00032 -0.00005 1.92857 A32 1.91872 0.00002 0.00021 -0.00011 0.00011 1.91883 A33 1.90048 0.00002 0.00053 -0.00046 0.00006 1.90054 A34 1.89808 0.00002 0.00031 -0.00023 0.00008 1.89815 A35 1.89253 -0.00001 0.00019 -0.00010 0.00010 1.89263 A36 1.98580 -0.00004 -0.00048 0.00050 0.00003 1.98583 A37 2.11365 0.00002 0.00084 -0.00079 0.00005 2.11370 A38 2.18371 0.00002 -0.00037 0.00029 -0.00008 2.18363 A39 2.08228 0.00003 -0.00013 0.00010 -0.00003 2.08225 A40 2.04189 0.00002 -0.00011 0.00025 0.00015 2.04204 A41 2.15899 -0.00004 0.00024 -0.00035 -0.00011 2.15888 A42 2.13254 0.00000 -0.00009 0.00005 -0.00005 2.13250 A43 2.05910 -0.00003 -0.00142 0.00130 -0.00012 2.05898 A44 2.09152 0.00003 0.00151 -0.00135 0.00017 2.09169 A45 2.00341 -0.00000 -0.00038 0.00038 -0.00000 2.00341 A46 2.07284 0.00001 -0.00015 -0.00001 -0.00016 2.07268 A47 2.20685 -0.00001 0.00054 -0.00038 0.00017 2.20702 A48 2.04663 0.00003 0.00031 -0.00026 0.00005 2.04668 A49 2.11195 -0.00000 0.00024 -0.00024 -0.00000 2.11195 A50 2.12461 -0.00002 -0.00055 0.00050 -0.00005 2.12456 A51 2.06676 0.00000 0.00050 -0.00049 0.00002 2.06677 A52 2.12030 0.00001 0.00049 -0.00047 0.00002 2.12032 A53 2.09613 -0.00001 -0.00099 0.00095 -0.00004 2.09609 A54 1.92839 -0.00003 -0.00065 0.00078 0.00013 1.92853 A55 2.14085 0.00003 -0.00025 0.00034 0.00009 2.14094 A56 2.21392 0.00000 0.00090 -0.00112 -0.00022 2.21370 A57 1.92141 -0.00005 0.00020 -0.00026 -0.00006 1.92135 A58 2.11072 0.00006 0.00077 -0.00069 0.00008 2.11080 A59 2.25098 -0.00001 -0.00097 0.00094 -0.00003 2.25095 A60 2.06854 -0.00001 0.00039 -0.00042 -0.00003 2.06851 A61 2.08432 0.00002 0.00041 -0.00035 0.00006 2.08438 A62 2.13032 -0.00001 -0.00080 0.00078 -0.00003 2.13030 A63 2.12174 -0.00001 -0.00004 0.00023 0.00019 2.12194 A64 2.08398 0.00000 -0.00025 0.00010 -0.00015 2.08384 A65 2.07746 0.00000 0.00028 -0.00033 -0.00004 2.07741 A66 2.00412 -0.00035 -0.00147 0.00127 -0.00020 2.00392 A67 2.12318 0.00017 0.00074 -0.00059 0.00015 2.12333 A68 2.15586 0.00017 0.00073 -0.00068 0.00005 2.15591 A69 2.10734 0.00001 -0.00010 0.00014 0.00004 2.10738 A70 2.10174 -0.00003 -0.00034 0.00023 -0.00011 2.10164 A71 2.07403 0.00002 0.00044 -0.00037 0.00007 2.07410 A72 2.10720 -0.00003 -0.00053 0.00046 -0.00007 2.10713 A73 2.07706 -0.00002 -0.00076 0.00059 -0.00016 2.07689 A74 2.09893 0.00005 0.00129 -0.00105 0.00023 2.09916 A75 2.08872 0.00003 0.00021 -0.00008 0.00013 2.08884 A76 2.09957 0.00001 0.00047 -0.00037 0.00010 2.09967 A77 2.09488 -0.00004 -0.00068 0.00045 -0.00023 2.09465 A78 2.08887 0.00005 0.00053 -0.00032 0.00021 2.08908 A79 2.10000 -0.00001 0.00023 -0.00023 0.00000 2.10000 A80 2.09431 -0.00004 -0.00077 0.00056 -0.00021 2.09410 A81 2.09675 -0.00006 -0.00039 0.00013 -0.00026 2.09649 A82 2.09248 0.00001 -0.00003 0.00013 0.00010 2.09258 A83 2.09395 0.00005 0.00042 -0.00026 0.00016 2.09411 A84 3.14048 0.00006 0.00058 0.00004 0.00062 3.14110 A85 3.14090 0.00000 -0.00001 0.00005 0.00004 3.14094 D1 0.00690 -0.00000 0.00002 -0.00011 -0.00010 0.00680 D2 3.14088 -0.00001 0.00047 -0.00027 0.00020 3.14108 D3 -0.00589 0.00002 0.00057 -0.00023 0.00035 -0.00554 D4 3.12314 -0.00000 0.00064 -0.00075 -0.00011 3.12304 D5 -2.83455 -0.00002 0.00449 -0.00482 -0.00033 -2.83488 D6 -0.74945 0.00006 0.00518 -0.00497 0.00021 -0.74924 D7 1.36481 0.00005 0.00553 -0.00531 0.00022 1.36503 D8 3.03429 -0.00001 0.00017 -0.00027 -0.00010 3.03419 D9 0.01101 -0.00002 -0.00017 -0.00051 -0.00069 0.01033 D10 -1.03269 -0.00004 -0.00491 0.00528 0.00037 -1.03232 D11 1.05197 0.00006 -0.00530 0.00619 0.00089 1.05286 D12 3.11605 0.00001 -0.00474 0.00559 0.00085 3.11690 D13 1.96321 -0.00002 -0.00458 0.00567 0.00109 1.96430 D14 -2.23533 0.00008 -0.00497 0.00658 0.00161 -2.23371 D15 -0.17125 0.00003 -0.00441 0.00598 0.00157 -0.16967 D16 -0.01733 0.00002 0.00019 0.00049 0.00068 -0.01666 D17 3.13075 0.00002 -0.00079 0.00100 0.00021 3.13096 D18 -3.02531 -0.00005 -0.00013 0.00010 -0.00003 -3.02535 D19 0.12277 -0.00004 -0.00111 0.00061 -0.00050 0.12227 D20 -0.00580 -0.00002 -0.00061 0.00042 -0.00019 -0.00599 D21 -3.13943 -0.00001 -0.00108 0.00059 -0.00050 -3.13992 D22 0.00110 0.00003 0.00109 -0.00062 0.00047 0.00157 D23 -3.12727 0.00002 0.00033 -0.00016 0.00017 -3.12710 D24 -0.00147 0.00001 0.00011 0.00039 0.00049 -0.00097 D25 3.13464 0.00001 -0.00005 0.00014 0.00010 3.13474 D26 0.01518 -0.00001 -0.00010 -0.00025 -0.00034 0.01484 D27 -3.13324 -0.00001 0.00092 -0.00077 0.00015 -3.13308 D28 -0.00847 -0.00000 -0.00001 -0.00009 -0.00011 -0.00858 D29 3.13872 0.00000 0.00014 0.00015 0.00030 3.13902 D30 -0.91644 0.00002 0.00154 -0.00358 -0.00204 -0.91848 D31 1.25308 0.00004 0.00115 -0.00316 -0.00201 1.25108 D32 -2.98392 0.00004 0.00090 -0.00268 -0.00178 -2.98571 D33 -2.98663 -0.00006 0.00016 -0.00266 -0.00251 -2.98914 D34 -0.81711 -0.00004 -0.00023 -0.00224 -0.00247 -0.81959 D35 1.22907 -0.00005 -0.00049 -0.00177 -0.00225 1.22682 D36 1.17922 0.00003 0.00143 -0.00364 -0.00221 1.17700 D37 -2.93445 0.00005 0.00104 -0.00322 -0.00218 -2.93663 D38 -0.88827 0.00004 0.00078 -0.00274 -0.00196 -0.89023 D39 1.22494 0.00022 0.00664 0.00359 0.01024 1.23518 D40 -0.85806 0.00006 0.00643 0.00300 0.00943 -0.84863 D41 -2.96499 0.00009 0.00680 0.00275 0.00955 -2.95545 D42 -3.00428 0.00024 0.00835 0.00216 0.01051 -2.99377 D43 1.19591 0.00007 0.00814 0.00156 0.00970 1.20560 D44 -0.91103 0.00010 0.00851 0.00131 0.00982 -0.90121 D45 -0.89371 0.00015 0.00625 0.00379 0.01004 -0.88367 D46 -2.97671 -0.00001 0.00603 0.00320 0.00923 -2.96748 D47 1.19954 0.00002 0.00640 0.00295 0.00935 1.20889 D48 -3.06389 -0.00011 -0.00335 -0.00027 -0.00362 -3.06751 D49 0.07185 -0.00009 -0.00271 -0.00016 -0.00287 0.06898 D50 1.15710 -0.00005 -0.00395 0.00065 -0.00330 1.15380 D51 -1.99034 -0.00003 -0.00331 0.00076 -0.00255 -1.99289 D52 -0.96186 -0.00004 -0.00253 -0.00082 -0.00334 -0.96520 D53 2.17389 -0.00002 -0.00189 -0.00071 -0.00260 2.17129 D54 1.11716 0.00004 0.00177 -0.00126 0.00052 1.11768 D55 -0.98494 0.00004 0.00190 -0.00125 0.00065 -0.98429 D56 -3.07325 0.00003 0.00136 -0.00086 0.00050 -3.07276 D57 -1.07144 -0.00004 0.00217 -0.00190 0.00027 -1.07117 D58 3.10964 -0.00004 0.00230 -0.00189 0.00041 3.11005 D59 1.02133 -0.00005 0.00175 -0.00150 0.00025 1.02158 D60 -3.12470 0.00001 0.00153 -0.00111 0.00042 -3.12427 D61 1.05639 0.00002 0.00166 -0.00110 0.00056 1.05695 D62 -1.03193 0.00000 0.00111 -0.00071 0.00040 -1.03153 D63 1.92868 0.00002 -0.00062 0.00099 0.00037 1.92905 D64 -1.22143 0.00001 -0.00012 0.00082 0.00070 -1.22072 D65 -2.17442 0.00001 -0.00112 0.00135 0.00023 -2.17419 D66 0.95866 0.00000 -0.00062 0.00118 0.00056 0.95922 D67 -0.10618 -0.00001 0.00001 0.00001 0.00003 -0.10615 D68 3.02690 -0.00002 0.00052 -0.00016 0.00036 3.02726 D69 -0.00266 -0.00005 0.00065 -0.00112 -0.00047 -0.00313 D70 3.13177 0.00001 0.00100 -0.00074 0.00026 3.13203 D71 -3.13865 -0.00007 0.00003 -0.00122 -0.00119 -3.13983 D72 -0.00421 -0.00001 0.00039 -0.00085 -0.00046 -0.00467 D73 -3.13359 -0.00001 -0.00127 0.00102 -0.00025 -3.13384 D74 0.01559 -0.00002 -0.00161 0.00133 -0.00028 0.01531 D75 0.00253 0.00001 -0.00067 0.00112 0.00045 0.00298 D76 -3.13148 0.00000 -0.00101 0.00143 0.00042 -3.13106 D77 3.13730 0.00006 0.00043 0.00043 0.00086 3.13816 D78 -0.00241 0.00005 0.00044 0.00022 0.00066 -0.00175 D79 0.00271 0.00000 0.00009 0.00006 0.00015 0.00286 D80 -3.13700 -0.00001 0.00009 -0.00014 -0.00005 -3.13705 D81 0.00047 -0.00000 0.00047 -0.00061 -0.00014 0.00033 D82 -3.14080 -0.00001 -0.00009 -0.00011 -0.00020 -3.14100 D83 3.13434 0.00001 0.00081 -0.00092 -0.00011 3.13423 D84 -0.00693 -0.00000 0.00025 -0.00042 -0.00017 -0.00710 D85 0.00408 -0.00003 -0.00105 0.00052 -0.00054 0.00355 D86 -3.12366 -0.00001 -0.00115 0.00111 -0.00004 -3.12369 D87 3.13127 -0.00001 -0.00023 0.00002 -0.00021 3.13105 D88 0.00353 0.00001 -0.00033 0.00061 0.00029 0.00381 D89 -2.93787 0.00002 -0.00219 0.00312 0.00093 -2.93695 D90 0.20496 0.00003 -0.00130 0.00229 0.00099 0.20595 D91 0.21864 0.00000 -0.00304 0.00363 0.00059 0.21923 D92 -2.92171 0.00001 -0.00215 0.00280 0.00066 -2.92105 D93 3.14154 0.00001 0.00016 -0.00013 0.00004 3.14158 D94 0.00059 0.00001 -0.00031 0.00051 0.00020 0.00079 D95 -0.00194 0.00002 0.00016 0.00008 0.00024 -0.00170 D96 3.14029 0.00002 -0.00031 0.00071 0.00040 3.14069 D97 3.14013 -0.00001 -0.00044 0.00039 -0.00004 3.14009 D98 -0.00211 -0.00001 0.00004 -0.00024 -0.00020 -0.00232 D99 -0.00179 -0.00000 0.00012 -0.00010 0.00002 -0.00177 D100 3.13915 -0.00000 0.00059 -0.00074 -0.00014 3.13901 D101 -3.13110 0.00001 0.00087 -0.00074 0.00013 -3.13096 D102 0.02360 0.00001 0.00090 -0.00065 0.00026 0.02385 D103 0.00926 0.00000 -0.00002 0.00009 0.00006 0.00933 D104 -3.11923 0.00000 0.00001 0.00018 0.00019 -3.11904 D105 3.13308 -0.00001 -0.00093 0.00077 -0.00016 3.13292 D106 -0.00633 -0.00001 -0.00106 0.00084 -0.00022 -0.00655 D107 -0.00731 -0.00000 -0.00006 -0.00004 -0.00009 -0.00740 D108 3.13647 0.00000 -0.00019 0.00003 -0.00016 3.13631 D109 -0.00500 0.00000 0.00020 -0.00019 0.00001 -0.00499 D110 -3.13999 -0.00000 -0.00007 0.00009 0.00002 -3.13997 D111 3.12370 0.00000 0.00016 -0.00027 -0.00011 3.12358 D112 -0.01129 -0.00000 -0.00011 0.00001 -0.00010 -0.01140 D113 0.00112 -0.00000 -0.00004 0.00009 0.00005 0.00117 D114 -3.13878 0.00000 0.00022 -0.00020 0.00002 -3.13876 D115 3.14050 -0.00000 0.00010 0.00002 0.00011 3.14062 D116 0.00060 0.00000 0.00036 -0.00027 0.00009 0.00069 D117 -0.00132 -0.00000 -0.00029 0.00024 -0.00006 -0.00138 D118 -3.13995 -0.00001 -0.00062 0.00059 -0.00002 -3.13997 D119 3.13368 0.00000 -0.00002 -0.00004 -0.00007 3.13362 D120 -0.00494 -0.00000 -0.00034 0.00031 -0.00003 -0.00497 D121 0.00325 0.00000 0.00022 -0.00019 0.00003 0.00328 D122 -3.14131 0.00001 0.00054 -0.00054 -0.00000 -3.14132 D123 -3.14002 -0.00000 -0.00005 0.00010 0.00005 -3.13997 D124 -0.00140 0.00000 0.00027 -0.00025 0.00002 -0.00139 Item Value Threshold Converged? Maximum Force 0.000435 0.000002 NO RMS Force 0.000077 0.000001 NO Maximum Displacement 0.067758 0.000006 NO RMS Displacement 0.008660 0.000004 NO Predicted change in Energy=-7.326546D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761213 -1.704724 2.598435 2 9 0 -3.554272 -0.986317 1.767846 3 9 0 -6.987487 -0.951874 -1.407490 4 8 0 -0.811072 0.235751 -1.263018 5 7 0 -2.117193 2.017731 0.707080 6 7 0 1.554642 -1.054883 0.252451 7 7 0 -1.847110 2.728707 -0.412175 8 7 0 -3.664359 3.564053 0.630899 9 7 0 8.626386 0.991072 -1.679001 10 6 0 -1.511748 -0.221947 -0.133337 11 6 0 -0.879026 -1.582100 0.289007 12 6 0 -1.363149 0.816755 1.006131 13 6 0 -2.996271 -0.430422 -0.467753 14 6 0 -0.817833 -2.559712 -0.888937 15 6 0 0.488659 -1.411504 0.899088 16 6 0 -3.943749 -0.797632 0.486015 17 6 0 -3.464622 -0.249945 -1.769148 18 6 0 2.657606 -0.985900 1.077428 19 6 0 -5.286400 -0.978909 0.204194 20 6 0 -4.803077 -0.421349 -2.105057 21 6 0 -3.206480 2.521961 1.304997 22 6 0 2.415691 -1.302096 2.385687 23 6 0 -5.692179 -0.782934 -1.106494 24 6 0 3.951787 -0.575004 0.499551 25 6 0 -2.801986 3.642984 -0.411542 26 6 0 5.149842 -0.714342 1.210995 27 6 0 3.986811 -0.030980 -0.789955 28 6 0 6.353927 -0.311197 0.656463 29 6 0 5.185712 0.373631 -1.355621 30 6 0 6.375043 0.236150 -0.631575 31 6 0 7.620143 0.653480 -1.211298 32 1 0 -1.532200 -1.999406 1.060434 33 1 0 -0.308771 1.081568 1.105827 34 1 0 -1.727510 0.426395 1.955311 35 1 0 -0.157289 -2.173859 -1.666091 36 1 0 -1.813315 -2.710231 -1.313355 37 1 0 -0.436252 -3.526236 -0.551561 38 1 0 -1.000169 1.184678 -1.359351 39 1 0 -2.748280 0.025988 -2.533106 40 1 0 -5.985998 -1.260658 0.980589 41 1 0 -5.154420 -0.278757 -3.119603 42 1 0 -3.617059 2.107551 2.214281 43 1 0 3.100513 -1.308829 3.220561 44 1 0 -2.870812 4.391497 -1.187480 45 1 0 5.151458 -1.152118 2.203021 46 1 0 3.060124 0.072036 -1.341933 47 1 0 7.277296 -0.423760 1.212990 48 1 0 5.204833 0.796454 -2.353625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453021 0.000000 3 F 8.755374 4.676635 0.000000 4 O 4.598732 4.266700 6.291219 0.000000 5 N 5.071402 3.494957 6.083562 2.960184 0.000000 6 N 2.560364 5.329364 8.702528 3.091760 4.809367 7 N 5.960069 4.633389 6.400063 2.830571 1.353205 8 N 7.156598 4.691549 5.965887 4.775538 2.188753 9 N 9.350119 12.812465 15.736639 9.476769 11.053140 10 C 3.850657 2.893209 5.669213 1.405921 2.467594 11 C 2.835291 3.114300 6.370918 2.391230 3.829703 12 C 3.661448 2.938077 6.370777 2.406530 1.449260 13 C 5.014384 2.370292 4.133379 2.418952 2.854201 14 C 3.922519 4.125793 6.396771 2.820390 5.018824 15 C 1.745865 4.157020 7.837367 3.012881 4.311262 16 C 5.236583 1.352917 3.587965 3.733720 3.363249 17 C 6.248987 3.613946 3.610275 2.744704 3.617958 18 C 2.535049 6.250128 9.960110 4.359110 5.653110 19 C 6.544678 2.333523 2.343492 4.863813 4.390514 20 C 7.398054 4.108294 2.353658 4.132423 4.590337 21 C 5.939733 3.555728 5.806990 4.190398 1.341007 22 C 1.716003 6.010150 10.145473 5.107839 5.863959 23 C 7.498164 3.588014 1.340508 4.988730 4.890123 24 C 3.982630 7.623560 11.110650 5.142839 6.602867 25 C 7.096078 5.171662 6.294684 4.037076 2.088469 26 C 4.708069 8.726148 12.418843 6.523489 7.779971 27 C 4.968610 8.020158 11.030168 4.828520 6.610385 28 C 6.082074 9.993166 13.515314 7.437793 8.785576 29 C 6.287313 9.380449 12.245262 5.999083 7.764678 30 C 6.761290 10.288000 13.437658 7.213804 8.779755 31 C 8.192686 11.680401 14.696888 8.441715 10.017837 32 H 2.777054 2.369717 6.078498 3.303692 4.074858 33 H 3.337090 3.904829 7.420034 2.564982 2.075039 34 H 3.339015 2.316885 6.393388 3.351693 2.059681 35 H 4.387472 4.974100 6.943467 2.529055 5.200249 36 H 4.789712 3.936573 5.465597 3.112208 5.150546 37 H 3.830706 4.642509 7.090744 3.846974 5.928348 38 H 5.207224 4.584324 6.357292 0.972368 2.492360 39 H 6.453264 4.491389 4.493785 2.325920 3.855401 40 H 6.952660 2.570667 2.607920 5.835484 5.078415 41 H 8.350093 5.191173 2.597028 4.751453 5.398343 42 H 5.818099 3.126542 5.816966 4.844461 2.128220 43 H 2.452774 6.819132 11.104685 6.147251 6.678925 44 H 8.042926 6.174297 6.748854 4.638799 3.129227 45 H 4.442519 8.718176 12.666092 7.035010 8.069639 46 H 4.895750 7.385193 10.099861 3.875460 5.898203 47 H 6.783780 10.860350 14.513093 8.484531 9.719735 48 H 7.108062 9.843105 12.353320 6.139619 8.029415 6 7 8 9 10 6 N 0.000000 7 N 5.131198 0.000000 8 N 6.979668 2.255704 0.000000 9 N 7.610913 10.691975 12.767862 0.000000 10 C 3.200838 2.982713 4.421717 10.326774 0.000000 11 C 2.490388 4.473466 5.861558 10.042267 1.558438 12 C 3.547474 2.429273 3.603333 10.345585 1.548991 13 C 4.649673 3.362105 4.196332 11.771743 1.535937 14 C 3.032477 5.408705 6.921930 10.120550 2.552958 15 C 1.296780 4.931183 6.486574 8.868005 2.546090 16 C 5.509359 4.199727 4.373025 12.880025 2.574808 17 C 5.470630 3.651039 4.510732 12.154864 2.547621 18 C 1.379084 6.025751 7.801839 6.865323 4.408298 19 C 6.841634 5.094609 4.842684 14.177195 3.864571 20 C 6.810272 4.639660 4.966444 13.510253 3.841911 21 C 6.047309 2.199843 1.322882 12.298967 3.531282 22 C 2.313702 6.499760 7.982838 7.768722 4.789258 23 C 7.378151 5.253404 5.101655 14.439396 4.328711 24 C 2.457162 6.735944 8.669182 5.389857 5.511389 25 C 6.441354 1.322003 1.355213 11.800287 4.084091 26 C 3.736340 7.965337 9.814852 4.831860 6.813697 27 C 2.837328 6.464767 8.572251 4.833286 5.540918 28 C 4.873339 8.811357 10.741707 3.509183 7.905732 29 C 4.220334 7.476433 9.615030 3.510562 6.834081 30 C 5.067991 8.594462 10.651684 2.595294 7.915780 31 C 6.469263 9.724918 11.798521 1.159845 9.236872 32 H 3.327695 4.962136 5.973498 10.938205 2.141230 33 H 2.960571 2.717329 4.200983 9.359513 2.163755 34 H 3.983270 3.304533 3.917952 10.987732 2.197579 35 H 2.804214 5.335068 7.106288 9.336483 2.827340 36 H 4.066332 5.513194 6.824451 11.082450 2.770368 37 H 3.273787 6.413600 7.879790 10.188651 3.499990 38 H 3.760399 1.999619 4.089062 9.633806 1.934792 39 H 5.238583 3.551780 4.834049 11.447441 2.710973 40 H 7.578508 5.914830 5.365643 15.022166 4.726379 41 H 7.548817 5.226213 5.572588 13.913965 4.710633 42 H 6.371519 3.227511 2.151914 12.895973 3.920486 43 H 3.356171 7.346934 8.730110 7.735019 5.805420 44 H 7.163875 2.100937 2.149624 11.999586 4.923631 45 H 4.092831 8.419026 10.120892 5.633692 7.121946 46 H 2.465458 5.657146 7.829746 5.651682 4.738054 47 H 5.836928 9.789484 11.660245 3.490761 8.893854 48 H 4.852110 7.565232 9.758563 3.492852 7.146978 11 12 13 14 15 11 C 0.000000 12 C 2.550127 0.000000 13 C 2.526218 2.528808 0.000000 14 C 1.532000 3.910139 3.075202 0.000000 15 C 1.507270 2.899274 3.869821 2.494462 0.000000 16 C 3.169658 3.088084 1.393639 3.842756 4.493741 17 C 3.563137 3.640907 1.394830 3.621503 4.908883 18 C 3.672169 4.406940 5.887484 4.292103 2.217492 19 C 4.449267 4.388554 2.448885 4.864357 5.832780 20 C 4.740998 4.800572 2.438318 4.683345 6.165044 21 C 4.826240 2.528817 3.450129 6.028464 5.412112 22 C 3.915307 4.546685 6.179909 4.770790 2.436268 23 C 5.074696 5.075696 2.792879 5.192642 6.528416 24 C 4.939162 5.517441 7.016558 5.349414 3.585054 25 C 5.611599 3.473847 4.078423 6.529794 6.172029 26 C 6.160383 6.693675 8.322137 6.590011 4.723341 27 C 5.219818 5.706720 7.001914 5.430366 4.122593 28 C 7.352947 7.806908 9.418295 7.673214 5.972513 29 C 6.581089 6.975802 8.269200 6.698123 5.507515 30 C 7.534920 7.930877 9.396419 7.721434 6.301366 31 C 8.915414 9.254360 10.697474 9.034819 7.718546 32 H 1.093563 2.821753 2.634497 2.150421 2.110813 33 H 2.843855 1.091686 3.461925 4.182960 2.625651 34 H 2.744184 1.089075 2.866205 4.223044 3.066738 35 H 2.166446 4.187916 3.540538 1.090489 2.752922 36 H 2.170977 4.245268 2.704064 1.092598 3.446836 37 H 2.163855 4.706073 4.018058 1.092518 2.726158 38 H 3.222859 2.421286 2.718073 3.778226 3.749309 39 H 3.747584 3.882022 2.129670 3.621570 4.931949 40 H 5.163601 5.068237 3.424245 5.647354 6.476927 41 H 5.621061 5.709252 3.422414 5.383736 7.019782 42 H 4.981669 2.864593 3.744328 6.264901 5.565106 43 H 4.950294 5.417203 7.179557 5.814303 3.495935 44 H 6.467696 4.456877 4.876950 7.254182 7.022438 45 H 6.341535 6.910074 8.604614 6.868330 4.848630 46 H 4.573077 5.062940 6.139754 4.708487 3.719610 47 H 8.289818 8.731493 10.410146 8.632005 6.867297 48 H 7.046586 7.377450 8.504108 7.048522 6.139831 16 17 18 19 20 16 C 0.000000 17 C 2.369658 0.000000 18 C 6.630467 6.791634 0.000000 19 C 1.383834 2.782866 7.991859 0.000000 20 C 2.755665 1.390567 8.130726 2.424276 0.000000 21 C 3.497713 4.147344 6.836986 4.218284 4.779191 22 C 6.656254 7.276521 1.367496 8.011589 8.547111 23 C 2.365018 2.384365 8.633054 1.385990 1.385054 24 C 7.898685 7.762459 1.475697 9.251728 9.135383 25 C 4.672077 4.175772 7.311001 5.283307 4.836441 26 C 9.122825 9.127207 2.510543 10.488031 10.494887 27 C 8.069054 7.518684 2.483098 9.374398 8.896292 28 C 10.310568 10.113913 3.780903 11.668230 11.494210 29 C 9.386721 8.682634 3.762894 10.673683 10.048361 30 C 10.430493 9.917125 4.270063 11.754324 11.293973 31 C 11.777529 11.135501 5.705489 13.086144 12.501618 32 H 2.754957 3.847259 4.310679 3.983539 4.817596 33 H 4.138674 4.471890 3.615885 5.462169 5.724275 34 H 2.927249 4.164923 4.689829 4.207967 5.163755 35 H 4.567585 3.827599 4.106309 5.588707 4.984709 36 H 3.381496 2.997928 5.355211 4.166864 3.847656 37 H 4.563374 4.624676 4.321905 5.530278 5.578784 38 H 3.999949 2.880904 4.901899 5.049511 4.194939 39 H 3.350013 1.083013 6.579018 3.865835 2.146049 40 H 2.151692 3.865220 8.648512 1.082409 3.409538 41 H 3.838677 2.163326 8.896227 3.399303 1.083087 42 H 3.396133 4.631277 7.087545 4.043931 5.143798 43 H 7.573684 8.313809 2.212119 8.918947 9.571654 44 H 5.556873 4.715287 8.038010 6.050874 5.266790 45 H 9.262643 9.530418 2.741148 10.628932 10.871354 46 H 7.290539 6.546640 2.671059 8.553330 7.915537 47 H 11.250783 11.149536 4.655741 12.616351 12.527764 48 H 9.710882 8.751915 4.630041 10.943506 10.084796 21 22 23 24 25 21 C 0.000000 22 C 6.884774 0.000000 23 C 4.787099 8.843213 0.000000 24 C 7.840964 2.538851 9.778992 0.000000 25 C 2.089693 7.713784 5.331503 8.014671 0.000000 26 C 8.961619 3.033305 11.087150 1.400323 9.211432 27 C 7.915160 3.764154 9.713314 1.400005 7.728452 28 C 9.992435 4.413820 12.183564 2.421672 10.030301 29 C 9.062179 4.947572 10.942039 2.421599 8.682354 30 C 10.038965 5.210235 12.119486 2.794564 9.791465 31 C 11.271145 6.621850 13.390003 4.230013 10.871868 32 H 4.827606 4.222366 4.845700 5.693647 5.967883 33 H 3.242085 3.839609 6.111613 4.611307 3.883217 34 H 2.646064 4.509880 5.153225 5.947811 4.135570 35 H 6.338426 4.878227 5.734355 4.912316 6.511833 36 H 6.014358 5.792257 4.336226 6.409541 6.492617 37 H 6.906639 4.659164 5.954698 5.391613 7.550763 38 H 3.708758 5.646013 5.094153 5.574393 3.191889 39 H 4.601180 7.254305 3.369884 7.378963 4.193635 40 H 4.705228 8.518474 2.161126 9.973018 6.010130 41 H 5.587090 9.416052 2.143825 9.803522 5.314846 42 H 1.080328 6.931749 4.867091 8.211201 3.149103 43 H 7.623811 1.079833 9.813838 2.943987 8.517753 44 H 3.133732 8.551704 5.894184 8.605816 1.080318 45 H 9.173899 2.745957 11.343441 2.161963 9.648120 46 H 7.230401 4.024759 8.797114 2.145876 6.926878 47 H 10.890147 5.077588 13.180148 3.404539 10.989515 48 H 9.333439 5.885942 11.081276 3.404649 8.716856 26 27 28 29 30 26 C 0.000000 27 C 2.413177 0.000000 28 C 1.385587 2.788169 0.000000 29 C 2.787918 1.386021 2.425324 0.000000 30 C 2.408239 2.408339 1.399670 1.399161 0.000000 31 C 3.720326 3.721172 2.454065 2.454709 1.435450 32 H 6.806155 6.144763 8.074914 7.523228 8.389582 33 H 5.747418 4.825326 6.821530 6.062116 6.957490 34 H 7.010939 6.356032 8.218314 7.665357 8.507617 35 H 6.210753 4.746905 7.159588 5.927374 7.039157 36 H 7.670819 6.410444 8.737241 7.648423 8.728985 37 H 6.497523 5.642440 7.609358 6.889264 7.781754 38 H 6.930771 5.164494 7.770706 6.238825 7.471487 39 H 8.771928 6.957246 9.650763 8.028422 9.321749 40 H 11.151614 10.203129 12.380642 11.529783 12.555272 41 H 11.185778 9.436671 12.112051 10.509785 11.806097 42 H 9.264352 8.450893 10.377750 9.656058 10.556664 43 H 2.931129 4.301471 4.260818 5.302845 5.286630 44 H 9.805772 8.169659 10.517189 9.004394 10.151935 45 H 1.084328 3.401656 2.131883 3.872082 3.385172 46 H 3.391570 1.083531 3.871639 2.146921 3.394146 47 H 2.147208 3.872126 1.083976 3.407098 2.156842 48 H 3.871956 2.147857 3.407042 1.084047 2.156104 31 32 33 34 35 31 C 0.000000 32 H 9.796119 0.000000 33 H 8.271639 3.315304 0.000000 34 H 9.872062 2.592964 1.778678 0.000000 35 H 8.287891 3.058553 4.278350 4.726676 0.000000 36 H 10.015742 2.493826 4.742767 4.531000 1.776102 37 H 9.100043 2.476053 4.898474 4.855414 1.774520 38 H 8.637932 4.034452 2.562375 3.477212 3.476249 39 H 10.471157 4.300535 4.506361 4.620410 3.507745 40 H 13.913855 4.515356 6.142688 4.683049 6.466273 41 H 12.949909 5.792566 6.571534 6.164066 5.538540 42 H 11.837382 4.748168 3.636768 2.542390 6.734817 43 H 6.627147 5.158011 4.670045 5.284096 5.936406 44 H 11.137032 6.905696 4.772728 5.187129 7.120125 45 H 4.583903 6.833351 6.000608 7.062101 6.648066 46 H 4.598795 5.581369 4.284874 5.823988 3.937115 47 H 2.674914 8.950595 7.734722 9.075260 8.162415 48 H 2.675644 8.053586 6.515284 8.170757 6.168292 36 37 38 39 40 36 H 0.000000 37 H 1.772709 0.000000 38 H 3.979151 4.812821 0.000000 39 H 3.138288 4.678707 2.403364 0.000000 40 H 4.977422 6.187084 6.026067 4.948164 0.000000 41 H 4.509721 6.277107 4.743199 2.495267 4.297351 42 H 6.237687 7.036119 4.524451 5.255984 4.298686 43 H 6.831253 5.626234 6.633910 8.312328 9.358658 44 H 7.181134 8.307947 3.716522 4.569835 6.808213 45 H 7.956172 6.666833 7.482889 9.285726 11.204867 46 H 5.611794 5.079065 4.210019 5.929467 9.434114 47 H 9.708222 8.499284 8.815920 10.712035 13.291704 48 H 7.914127 7.331776 6.296138 7.992362 11.856787 41 42 43 44 45 41 H 0.000000 42 H 6.042207 0.000000 43 H 10.459572 7.603291 0.000000 44 H 5.546101 4.164765 9.358486 0.000000 45 H 11.632034 9.354809 2.294846 10.323952 0.000000 46 H 8.412010 7.834205 4.767050 7.338775 4.294058 47 H 13.165864 11.229296 4.717966 11.486212 2.455576 48 H 10.443033 10.020505 6.319171 8.916293 4.956088 46 47 48 46 H 0.000000 47 H 4.955601 0.000000 48 H 2.479532 4.301717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833021 0.0627539 0.0597402 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6343720649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5922164872 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000181 -0.000007 -0.000458 Rot= 1.000000 -0.000003 0.000043 0.000011 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= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3482 804. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2050 95. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99272813 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000018596 0.000008876 -0.000059458 2 9 0.000020052 0.000027570 0.000003751 3 9 0.000037663 0.000018090 0.000018296 4 8 0.000057852 0.000189739 -0.000012639 5 7 -0.000007997 -0.000048258 0.000071631 6 7 -0.000013074 -0.000072190 0.000074047 7 7 -0.000118690 0.000003143 -0.000024480 8 7 0.000229220 -0.000157539 -0.000050332 9 7 -0.000036461 -0.000011363 0.000014523 10 6 0.000004511 0.000003331 0.000018794 11 6 -0.000011999 -0.000011574 -0.000006765 12 6 -0.000030843 0.000005258 0.000049262 13 6 -0.000043750 -0.000003368 -0.000024172 14 6 -0.000006042 -0.000074093 -0.000052519 15 6 -0.000050261 0.000071633 0.000035218 16 6 -0.000012644 -0.000016218 0.000036874 17 6 -0.000008161 0.000032775 -0.000011136 18 6 -0.000038252 0.000017232 0.000020681 19 6 0.000049685 0.000012476 0.000024483 20 6 -0.000009001 -0.000014564 0.000017886 21 6 -0.000052080 -0.000127464 0.000183509 22 6 0.000061564 0.000005221 0.000017089 23 6 -0.000047248 -0.000017214 -0.000065223 24 6 0.000059902 -0.000035861 0.000036918 25 6 0.000035182 0.000227447 -0.000194774 26 6 0.000041294 0.000008682 -0.000013823 27 6 0.000010020 0.000070924 -0.000105303 28 6 -0.000063509 -0.000031697 0.000048311 29 6 -0.000025132 -0.000025736 0.000038121 30 6 0.000002100 0.000018219 -0.000052063 31 6 0.000029779 0.000016177 -0.000009566 32 1 0.000004490 -0.000006935 0.000007628 33 1 0.000022970 -0.000023288 0.000020571 34 1 -0.000017147 -0.000005777 -0.000003216 35 1 0.000002552 0.000007345 0.000009523 36 1 0.000021941 -0.000016231 -0.000002148 37 1 0.000000014 0.000004075 -0.000014399 38 1 -0.000065640 -0.000049178 -0.000049883 39 1 -0.000031166 -0.000000181 0.000013014 40 1 -0.000006902 -0.000002326 -0.000001976 41 1 -0.000007463 0.000002824 -0.000005417 42 1 -0.000015967 -0.000014133 0.000018446 43 1 0.000030473 0.000000325 -0.000011632 44 1 0.000004566 0.000017238 -0.000023319 45 1 -0.000011176 -0.000014021 0.000019372 46 1 0.000013197 -0.000000609 0.000007380 47 1 0.000011842 -0.000002503 0.000007154 48 1 -0.000001667 0.000013723 -0.000018243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229220 RMS 0.000053064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000251806 RMS 0.000043736 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.96D-06 DEPred=-7.33D-06 R= 5.41D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 4.2426D-01 9.4050D-02 Trust test= 5.41D-01 RLast= 3.14D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00337 0.00438 0.00672 0.00693 0.00868 Eigenvalues --- 0.00950 0.01087 0.01248 0.01487 0.01610 Eigenvalues --- 0.01639 0.01688 0.01726 0.01775 0.01799 Eigenvalues --- 0.02001 0.02091 0.02105 0.02154 0.02160 Eigenvalues --- 0.02184 0.02189 0.02190 0.02198 0.02205 Eigenvalues --- 0.02214 0.02219 0.02244 0.02250 0.02277 Eigenvalues --- 0.02280 0.02291 0.02370 0.02435 0.02490 Eigenvalues --- 0.02559 0.02571 0.02732 0.03815 0.04869 Eigenvalues --- 0.04874 0.05348 0.05487 0.05613 0.05670 Eigenvalues --- 0.05880 0.06737 0.07479 0.09170 0.12655 Eigenvalues --- 0.14136 0.15732 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16007 0.16043 0.16174 0.16890 Eigenvalues --- 0.17425 0.18900 0.19963 0.21727 0.22228 Eigenvalues --- 0.22406 0.22538 0.23152 0.23493 0.23764 Eigenvalues --- 0.24108 0.24317 0.24553 0.24848 0.24973 Eigenvalues --- 0.24999 0.25000 0.25000 0.25231 0.25904 Eigenvalues --- 0.26661 0.27418 0.28476 0.29057 0.29520 Eigenvalues --- 0.29849 0.31360 0.32648 0.32941 0.34394 Eigenvalues --- 0.34512 0.34528 0.34613 0.34822 0.35153 Eigenvalues --- 0.35217 0.35358 0.35483 0.35491 0.35548 Eigenvalues --- 0.35616 0.35701 0.35725 0.35933 0.36020 Eigenvalues --- 0.36188 0.38761 0.40012 0.41925 0.42514 Eigenvalues --- 0.43057 0.43133 0.44287 0.45456 0.46174 Eigenvalues --- 0.46664 0.46824 0.47148 0.47482 0.47627 Eigenvalues --- 0.47805 0.48182 0.48300 0.49505 0.51904 Eigenvalues --- 0.52924 0.53223 0.54846 0.56159 0.60355 Eigenvalues --- 0.61773 0.65093 1.27854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.64453488D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69459 0.33168 0.10376 -0.10704 -0.03875 RFO-DIIS coefs: 0.01576 Iteration 1 RMS(Cart)= 0.00688870 RMS(Int)= 0.00000488 Iteration 2 RMS(Cart)= 0.00001348 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29921 -0.00002 -0.00002 -0.00011 -0.00013 3.29907 R2 3.24278 0.00004 -0.00005 0.00016 0.00011 3.24289 R3 2.55664 0.00001 -0.00000 -0.00000 -0.00001 2.55663 R4 2.53319 -0.00004 0.00003 -0.00005 -0.00003 2.53317 R5 2.65681 0.00009 -0.00013 0.00027 0.00014 2.65695 R6 1.83751 -0.00003 -0.00003 0.00005 0.00002 1.83753 R7 2.55719 0.00016 -0.00021 0.00041 0.00020 2.55738 R8 2.73871 -0.00011 -0.00002 0.00000 -0.00002 2.73869 R9 2.53414 -0.00008 0.00009 -0.00019 -0.00010 2.53404 R10 2.45056 -0.00002 -0.00000 -0.00003 -0.00003 2.45053 R11 2.60609 0.00002 -0.00009 0.00003 -0.00006 2.60603 R12 2.49822 -0.00006 0.00005 -0.00008 -0.00003 2.49819 R13 2.49988 0.00006 -0.00014 0.00020 0.00006 2.49994 R14 2.56098 0.00003 -0.00004 -0.00003 -0.00007 2.56091 R15 2.19179 -0.00004 -0.00000 -0.00004 -0.00004 2.19174 R16 2.94502 0.00006 -0.00039 0.00048 0.00009 2.94511 R17 2.92717 -0.00006 -0.00012 0.00004 -0.00007 2.92709 R18 2.90250 0.00005 0.00008 -0.00013 -0.00004 2.90246 R19 2.89506 0.00009 -0.00003 0.00014 0.00011 2.89517 R20 2.84833 0.00004 -0.00013 0.00021 0.00008 2.84841 R21 2.06653 0.00001 0.00002 0.00007 0.00008 2.06662 R22 2.06299 0.00002 0.00003 -0.00000 0.00002 2.06301 R23 2.05805 0.00000 0.00001 0.00000 0.00002 2.05807 R24 2.63360 -0.00001 0.00006 -0.00008 -0.00002 2.63358 R25 2.63585 0.00002 -0.00004 -0.00001 -0.00006 2.63579 R26 2.06073 -0.00000 0.00004 -0.00009 -0.00004 2.06069 R27 2.06471 -0.00002 -0.00002 0.00003 0.00001 2.06472 R28 2.06456 -0.00001 0.00001 -0.00000 0.00001 2.06457 R29 2.61507 -0.00003 0.00003 -0.00004 -0.00001 2.61505 R30 2.62779 0.00001 0.00000 0.00005 0.00005 2.62784 R31 2.04660 -0.00003 0.00001 -0.00003 -0.00003 2.04657 R32 2.58419 -0.00004 0.00004 -0.00006 -0.00002 2.58418 R33 2.78866 0.00003 -0.00006 0.00007 0.00002 2.78868 R34 2.61914 0.00003 -0.00005 0.00007 0.00002 2.61916 R35 2.04546 0.00000 -0.00001 0.00000 -0.00001 2.04545 R36 2.61737 -0.00002 -0.00003 -0.00003 -0.00006 2.61731 R37 2.04674 0.00001 -0.00002 0.00001 -0.00001 2.04673 R38 2.04152 0.00002 -0.00003 0.00008 0.00005 2.04157 R39 2.04059 0.00001 -0.00002 0.00002 0.00000 2.04059 R40 2.64623 -0.00001 -0.00001 -0.00006 -0.00007 2.64616 R41 2.64563 0.00009 -0.00012 0.00011 -0.00000 2.64562 R42 2.04151 0.00003 -0.00005 0.00011 0.00006 2.04156 R43 2.61838 -0.00006 0.00005 -0.00009 -0.00005 2.61833 R44 2.04908 0.00002 -0.00001 0.00008 0.00007 2.04916 R45 2.61920 -0.00004 0.00005 -0.00004 0.00001 2.61921 R46 2.04758 -0.00002 0.00004 -0.00002 0.00001 2.04759 R47 2.64499 0.00005 -0.00006 0.00006 -0.00001 2.64499 R48 2.04842 0.00001 -0.00001 0.00003 0.00002 2.04844 R49 2.64403 0.00000 -0.00002 -0.00002 -0.00004 2.64399 R50 2.04855 0.00002 -0.00002 0.00005 0.00002 2.04858 R51 2.71261 -0.00001 0.00004 0.00002 0.00006 2.71267 A1 1.56123 0.00005 -0.00010 0.00020 0.00010 1.56133 A2 1.87590 0.00000 -0.00034 0.00049 0.00015 1.87604 A3 2.09696 -0.00009 -0.00021 0.00029 0.00008 2.09704 A4 1.91066 0.00004 0.00010 -0.00016 -0.00006 1.91059 A5 2.26818 0.00005 0.00004 -0.00002 0.00003 2.26821 A6 1.95293 0.00005 -0.00012 0.00023 0.00012 1.95304 A7 1.79138 0.00011 -0.00049 0.00088 0.00040 1.79178 A8 1.79014 0.00025 -0.00061 0.00123 0.00063 1.79077 A9 1.87501 0.00008 -0.00035 0.00073 0.00038 1.87540 A10 1.90177 -0.00002 -0.00034 0.00034 0.00001 1.90178 A11 1.92936 -0.00000 0.00006 0.00019 0.00025 1.92961 A12 1.92511 -0.00008 -0.00018 0.00001 -0.00017 1.92493 A13 1.91023 0.00002 0.00041 -0.00057 -0.00016 1.91006 A14 1.92187 0.00001 0.00038 -0.00066 -0.00028 1.92159 A15 1.94419 0.00007 0.00007 0.00008 0.00016 1.94435 A16 1.95985 -0.00006 -0.00047 0.00055 0.00009 1.95993 A17 1.85639 -0.00001 0.00007 -0.00007 -0.00000 1.85639 A18 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2.14094 0.00009 -0.00007 0.00033 0.00026 2.14120 A56 2.21370 0.00008 -0.00024 0.00031 0.00007 2.21377 A57 1.92135 -0.00004 0.00005 -0.00017 -0.00012 1.92123 A58 2.11080 0.00005 -0.00009 0.00026 0.00017 2.11097 A59 2.25095 -0.00001 0.00004 -0.00010 -0.00005 2.25089 A60 2.06851 -0.00001 0.00000 -0.00003 -0.00003 2.06848 A61 2.08438 0.00001 0.00001 0.00003 0.00004 2.08442 A62 2.13030 -0.00000 -0.00001 0.00000 -0.00001 2.13029 A63 2.12194 -0.00007 0.00016 -0.00022 -0.00005 2.12189 A64 2.08384 0.00005 -0.00013 0.00016 0.00003 2.08387 A65 2.07741 0.00002 -0.00003 0.00005 0.00002 2.07743 A66 2.00392 -0.00022 0.00068 -0.00131 -0.00063 2.00329 A67 2.12333 0.00010 -0.00031 0.00061 0.00030 2.12364 A68 2.15591 0.00012 -0.00037 0.00070 0.00033 2.15624 A69 2.10738 -0.00001 0.00002 -0.00003 -0.00001 2.10737 A70 2.10164 -0.00001 0.00000 -0.00008 -0.00007 2.10156 A71 2.07410 0.00002 -0.00002 0.00011 0.00008 2.07418 A72 2.10713 -0.00002 0.00001 -0.00008 -0.00007 2.10706 A73 2.07689 0.00001 -0.00005 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0.00053 -0.00237 1.20324 D44 -0.90121 -0.00001 -0.00288 0.00053 -0.00235 -0.90356 D45 -0.88367 -0.00007 -0.00256 -0.00031 -0.00286 -0.88653 D46 -2.96748 -0.00002 -0.00226 -0.00060 -0.00287 -2.97034 D47 1.20889 -0.00003 -0.00224 -0.00060 -0.00285 1.20605 D48 -3.06751 0.00006 0.00027 0.00041 0.00068 -3.06683 D49 0.06898 0.00005 0.00038 0.00027 0.00066 0.06964 D50 1.15380 -0.00004 0.00042 -0.00025 0.00017 1.15397 D51 -1.99289 -0.00005 0.00053 -0.00039 0.00014 -1.99275 D52 -0.96520 0.00003 0.00014 0.00053 0.00067 -0.96454 D53 2.17129 0.00002 0.00025 0.00039 0.00064 2.17193 D54 1.11768 -0.00001 -0.00104 0.00109 0.00005 1.11773 D55 -0.98429 -0.00001 -0.00103 0.00110 0.00007 -0.98421 D56 -3.07276 -0.00002 -0.00107 0.00103 -0.00004 -3.07279 D57 -1.07117 0.00000 -0.00042 0.00015 -0.00027 -1.07143 D58 3.11005 -0.00000 -0.00041 0.00017 -0.00024 3.10981 D59 1.02158 -0.00001 -0.00045 0.00010 -0.00036 1.02122 D60 -3.12427 0.00001 -0.00071 0.00082 0.00011 -3.12416 D61 1.05695 0.00001 -0.00070 0.00083 0.00014 1.05708 D62 -1.03153 0.00001 -0.00074 0.00076 0.00002 -1.03150 D63 1.92905 -0.00003 -0.00059 0.00046 -0.00013 1.92893 D64 -1.22072 -0.00005 -0.00017 -0.00032 -0.00049 -1.22122 D65 -2.17419 0.00002 -0.00090 0.00114 0.00023 -2.17396 D66 0.95922 0.00001 -0.00048 0.00035 -0.00013 0.95909 D67 -0.10615 0.00001 -0.00049 0.00053 0.00004 -0.10611 D68 3.02726 0.00000 -0.00007 -0.00025 -0.00032 3.02693 D69 -0.00313 0.00001 0.00012 -0.00015 -0.00003 -0.00316 D70 3.13203 -0.00000 0.00002 -0.00004 -0.00001 3.13202 D71 -3.13983 0.00002 0.00002 -0.00002 -0.00000 -3.13983 D72 -0.00467 0.00001 -0.00008 0.00010 0.00002 -0.00465 D73 -3.13384 -0.00000 0.00003 -0.00016 -0.00013 -3.13396 D74 0.01531 0.00000 0.00011 -0.00011 0.00000 0.01531 D75 0.00298 -0.00001 0.00013 -0.00029 -0.00015 0.00283 D76 -3.13106 -0.00001 0.00021 -0.00024 -0.00003 -3.13108 D77 3.13816 -0.00001 -0.00012 0.00023 0.00011 3.13827 D78 -0.00175 -0.00001 -0.00010 0.00017 0.00007 -0.00168 D79 0.00286 0.00000 -0.00002 0.00012 0.00010 0.00296 D80 -3.13705 0.00000 -0.00000 0.00006 0.00005 -3.13699 D81 0.00033 0.00001 -0.00008 0.00026 0.00017 0.00050 D82 -3.14100 0.00000 0.00001 -0.00000 0.00001 -3.14099 D83 3.13423 0.00000 -0.00016 0.00020 0.00004 3.13427 D84 -0.00710 -0.00000 -0.00007 -0.00005 -0.00012 -0.00722 D85 0.00355 -0.00001 0.00064 -0.00119 -0.00055 0.00299 D86 -3.12369 -0.00001 0.00042 -0.00062 -0.00020 -3.12389 D87 3.13105 -0.00000 0.00008 -0.00024 -0.00016 3.13089 D88 0.00381 0.00000 -0.00014 0.00034 0.00020 0.00401 D89 -2.93695 0.00001 -0.00032 0.00145 0.00113 -2.93582 D90 0.20595 0.00002 -0.00050 0.00195 0.00145 0.20740 D91 0.21923 0.00001 0.00025 0.00046 0.00072 0.21995 D92 -2.92105 0.00002 0.00008 0.00096 0.00105 -2.92001 D93 3.14158 0.00001 -0.00011 0.00028 0.00017 -3.14143 D94 0.00079 -0.00001 0.00008 -0.00016 -0.00008 0.00072 D95 -0.00170 0.00000 -0.00013 0.00034 0.00021 -0.00149 D96 3.14069 -0.00001 0.00006 -0.00010 -0.00003 3.14066 D97 3.14009 -0.00001 0.00016 -0.00046 -0.00030 3.13978 D98 -0.00232 0.00000 -0.00003 -0.00002 -0.00005 -0.00237 D99 -0.00177 -0.00001 0.00007 -0.00021 -0.00014 -0.00191 D100 3.13901 0.00001 -0.00012 0.00023 0.00011 3.13913 D101 -3.13096 0.00001 -0.00013 0.00042 0.00029 -3.13067 D102 0.02385 0.00001 -0.00007 0.00038 0.00031 0.02417 D103 0.00933 -0.00000 0.00004 -0.00007 -0.00004 0.00929 D104 -3.11904 -0.00000 0.00010 -0.00012 -0.00001 -3.11905 D105 3.13292 -0.00001 0.00012 -0.00041 -0.00029 3.13264 D106 -0.00655 -0.00001 0.00006 -0.00035 -0.00028 -0.00684 D107 -0.00740 0.00000 -0.00004 0.00008 0.00003 -0.00737 D108 3.13631 0.00000 -0.00010 0.00014 0.00004 3.13635 D109 -0.00499 0.00000 -0.00002 0.00006 0.00004 -0.00495 D110 -3.13997 -0.00000 0.00005 -0.00008 -0.00002 -3.14000 D111 3.12358 0.00000 -0.00009 0.00010 0.00001 3.12360 D112 -0.01140 -0.00000 -0.00001 -0.00004 -0.00005 -0.01144 D113 0.00117 -0.00000 0.00003 -0.00006 -0.00003 0.00114 D114 -3.13876 0.00000 -0.00006 0.00013 0.00007 -3.13869 D115 3.14062 -0.00000 0.00009 -0.00013 -0.00003 3.14058 D116 0.00069 0.00000 -0.00000 0.00006 0.00006 0.00075 D117 -0.00138 -0.00000 0.00001 -0.00005 -0.00003 -0.00141 D118 -3.13997 -0.00000 0.00012 -0.00023 -0.00011 -3.14008 D119 3.13362 0.00000 -0.00006 0.00009 0.00003 3.13365 D120 -0.00497 -0.00000 0.00004 -0.00009 -0.00005 -0.00502 D121 0.00328 0.00000 -0.00002 0.00005 0.00003 0.00331 D122 -3.14132 0.00000 -0.00012 0.00023 0.00011 -3.14121 D123 -3.13997 -0.00000 0.00008 -0.00014 -0.00007 -3.14004 D124 -0.00139 0.00000 -0.00003 0.00004 0.00002 -0.00137 Item Value Threshold Converged? Maximum Force 0.000252 0.000002 NO RMS Force 0.000044 0.000001 NO Maximum Displacement 0.030203 0.000006 NO RMS Displacement 0.006889 0.000004 NO Predicted change in Energy=-1.808464D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757955 -1.708865 2.594210 2 9 0 -3.548131 -0.985152 1.770824 3 9 0 -6.993439 -0.952109 -1.391507 4 8 0 -0.815518 0.233190 -1.270494 5 7 0 -2.111713 2.017682 0.701565 6 7 0 1.554074 -1.055766 0.250220 7 7 0 -1.842317 2.726893 -0.419100 8 7 0 -3.654228 3.568351 0.627268 9 7 0 8.626979 0.998334 -1.668817 10 6 0 -1.512715 -0.223898 -0.138321 11 6 0 -0.879462 -1.584207 0.282898 12 6 0 -1.360075 0.815125 1.000267 13 6 0 -2.998479 -0.431842 -0.467410 14 6 0 -0.816375 -2.560466 -0.896144 15 6 0 0.487366 -1.413555 0.894983 16 6 0 -3.942497 -0.797589 0.490329 17 6 0 -3.471587 -0.252423 -1.767197 18 6 0 2.655917 -0.987096 1.076667 19 6 0 -5.286281 -0.978448 0.213720 20 6 0 -4.811385 -0.423639 -2.097917 21 6 0 -3.198133 2.525534 1.301512 22 6 0 2.412639 -1.305427 2.384146 23 6 0 -5.696889 -0.783714 -1.095661 24 6 0 3.950628 -0.574726 0.501009 25 6 0 -2.794232 3.644230 -0.417315 26 6 0 5.147913 -0.715461 1.213404 27 6 0 3.986872 -0.027498 -0.787104 28 6 0 6.352462 -0.310619 0.661184 29 6 0 5.186314 0.378829 -1.350405 30 6 0 6.374905 0.239937 -0.625459 31 6 0 7.620544 0.659172 -1.202723 32 1 0 -1.533106 -2.002943 1.053214 33 1 0 -0.304896 1.077438 1.098206 34 1 0 -1.723989 0.426211 1.950223 35 1 0 -0.155249 -2.173106 -1.672021 36 1 0 -1.811272 -2.711215 -1.321863 37 1 0 -0.434418 -3.527123 -0.559562 38 1 0 -1.005735 1.181832 -1.367545 39 1 0 -2.757989 0.022382 -2.534103 40 1 0 -5.983129 -1.258994 0.993011 41 1 0 -5.166498 -0.281894 -3.111264 42 1 0 -3.607998 2.113307 2.212142 43 1 0 3.096509 -1.312969 3.219795 44 1 0 -2.862674 4.392258 -1.193796 45 1 0 5.148491 -1.155710 2.204379 46 1 0 3.060716 0.076609 -1.339781 47 1 0 7.275284 -0.424245 1.218428 48 1 0 5.206441 0.804200 -2.347320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.443434 0.000000 3 F 8.748871 4.676706 0.000000 4 O 4.602535 4.266280 6.291764 0.000000 5 N 5.069936 3.496229 6.085381 2.958640 0.000000 6 N 2.560202 5.324445 8.704367 3.096603 4.804975 7 N 5.959648 4.635175 6.404271 2.828028 1.353309 8 N 7.154385 4.696101 5.971628 4.773162 2.188481 9 N 9.350073 12.806196 15.744161 9.481817 11.044333 10 C 3.850688 2.892622 5.669136 1.405997 2.467567 11 C 2.835285 3.113613 6.370549 2.391662 3.829795 12 C 3.660223 2.936383 6.370126 2.406563 1.449250 13 C 5.011497 2.370223 4.133321 2.419200 2.855350 14 C 3.922539 4.129991 6.402213 2.818626 5.018966 15 C 1.745795 4.151610 7.836034 3.016383 4.308829 16 C 5.229817 1.352913 3.587957 3.733764 3.364839 17 C 6.247569 3.613909 3.610284 2.745402 3.619036 18 C 2.534985 6.242761 9.960079 4.364530 5.647980 19 C 6.537051 2.333620 2.343467 4.864018 4.392342 20 C 7.394958 4.108316 2.353647 4.133160 4.591882 21 C 5.937325 3.559166 5.809536 4.188903 1.340954 22 C 1.716062 6.000794 10.141731 5.113192 5.860366 23 C 7.492400 3.588101 1.340495 4.989233 4.891966 24 C 3.982578 7.616578 11.112904 5.148504 6.596421 25 C 7.095276 5.175663 6.301486 4.034652 2.088872 26 C 4.707995 8.718064 12.419904 6.529334 7.773945 27 C 4.968520 8.014760 11.035736 4.833692 6.602396 28 C 6.081956 9.985391 13.518067 7.443591 8.778660 29 C 6.287195 9.375129 12.252325 6.004131 7.756134 30 C 6.761230 10.281520 13.443230 7.219300 8.771776 31 C 8.192645 11.674121 14.703754 8.447082 10.009430 32 H 2.776709 2.368795 6.074221 3.303761 4.077238 33 H 3.336340 3.901957 7.419862 2.565975 2.075083 34 H 3.336662 2.313358 6.390151 3.351953 2.059673 35 H 4.387504 4.977556 6.952004 2.527338 5.198496 36 H 4.789704 3.944704 5.473040 3.108647 5.152378 37 H 3.830678 4.646238 7.095322 3.845857 5.928627 38 H 5.211740 4.583553 6.356641 0.972380 2.490592 39 H 6.454353 4.491308 4.493796 2.326874 3.855962 40 H 6.943230 2.570836 2.607840 5.835603 5.080296 41 H 8.347923 5.191191 2.597011 4.752344 5.399762 42 H 5.815197 3.130302 5.817583 4.843711 2.128345 43 H 2.452942 6.808687 11.099612 6.152825 6.675349 44 H 8.042490 6.178620 6.757556 4.636224 3.129688 45 H 4.442382 8.709093 12.664846 7.040823 8.064702 46 H 4.895601 7.381060 10.106779 3.880014 5.889726 47 H 6.783701 10.852008 14.515057 8.490467 9.713180 48 H 7.107971 9.838873 12.362656 6.144070 8.020200 6 7 8 9 10 6 N 0.000000 7 N 5.127570 0.000000 8 N 6.975030 2.255207 0.000000 9 N 7.611046 10.684375 12.755589 0.000000 10 C 3.201276 2.982388 4.421918 10.327132 0.000000 11 C 2.490465 4.472748 5.862318 10.042467 1.558485 12 C 3.543313 2.429407 3.603126 10.339188 1.548952 13 C 4.650808 3.364023 4.198794 11.774552 1.535915 14 C 3.032706 5.407060 6.923626 10.121216 2.553182 15 C 1.296764 4.929254 6.484124 8.868121 2.546238 16 C 5.507867 4.202355 4.377589 12.879401 2.574522 17 C 5.474724 3.653520 4.512775 12.163444 2.547789 18 C 1.379053 6.022055 7.795639 6.865362 4.408646 19 C 6.840889 5.098127 4.848505 14.178519 3.864334 20 C 6.814133 4.643236 4.970073 13.520199 3.842022 21 C 6.042714 2.199838 1.322912 12.287736 3.531731 22 C 2.313678 6.497881 7.977920 7.768645 4.789672 23 C 7.379829 5.257359 5.106997 14.445670 4.328649 24 C 2.457186 6.730936 8.661112 5.389891 5.511800 25 C 6.437650 1.321988 1.355177 11.790296 4.084426 26 C 3.736203 7.961042 9.806747 4.831996 6.814159 27 C 2.837584 6.457673 8.562534 4.833253 5.541205 28 C 4.873260 8.806128 10.732260 3.509372 7.906183 29 C 4.220572 7.468761 9.604136 3.510463 6.834429 30 C 5.068143 8.587798 10.641014 2.595303 7.916249 31 C 6.469476 9.717782 11.786971 1.159821 9.237380 32 H 3.327555 4.963333 5.976613 10.938210 2.141302 33 H 2.953880 2.717827 4.200531 9.350992 2.163632 34 H 3.978940 3.304668 3.917790 10.980315 2.197565 35 H 2.804505 5.331604 7.105907 9.337322 2.827430 36 H 4.066634 5.512619 6.828510 11.083240 2.770678 37 H 3.273752 6.412069 7.881719 10.189167 3.500209 38 H 3.765187 1.996655 4.085250 9.639171 1.934967 39 H 5.244878 3.553319 4.834399 11.459437 2.711297 40 H 7.576442 5.918418 5.372225 15.021189 4.726091 41 H 7.554108 5.229792 5.575658 13.927658 4.710826 42 H 6.367036 3.227623 2.152003 12.884086 3.921404 43 H 3.356133 7.345341 8.724731 7.734775 5.805856 44 H 7.160574 2.101124 2.149803 11.989850 4.923952 45 H 4.092500 8.415976 10.113946 5.633953 7.122372 46 H 2.465836 5.649017 7.819975 5.651648 4.738151 47 H 5.836821 9.784775 11.650945 3.490987 8.894371 48 H 4.852471 7.556439 9.746802 3.492583 7.147287 11 12 13 14 15 11 C 0.000000 12 C 2.549981 0.000000 13 C 2.526092 2.528512 0.000000 14 C 1.532058 3.909809 3.078382 0.000000 15 C 1.507313 2.896746 3.869237 2.494651 0.000000 16 C 3.169224 3.087036 1.393630 3.847426 4.490752 17 C 3.563095 3.641016 1.394800 3.624355 4.910065 18 C 3.672263 4.402502 5.887671 4.292352 2.217540 19 C 4.448795 4.387557 2.448827 4.869768 5.829961 20 C 4.740803 4.800503 2.438288 4.687259 6.165562 21 C 4.827399 2.528775 3.451814 6.030743 5.409675 22 C 3.915469 4.543703 6.178570 4.770950 2.436385 23 C 5.074329 5.075151 2.792835 5.197699 6.527203 24 C 4.939271 5.512214 7.017716 5.349721 3.585112 25 C 5.611880 3.474216 4.081493 6.529889 6.170267 26 C 6.160343 6.688948 8.322817 6.589915 4.723285 27 C 5.220102 5.700399 7.004344 5.431299 4.122756 28 C 7.352949 7.801634 9.419582 7.673285 5.972476 29 C 6.581400 6.969305 8.272104 6.699110 5.507678 30 C 7.535148 7.924881 9.398755 7.722048 6.301499 31 C 8.915713 9.248189 10.700218 9.035578 7.718730 32 H 1.093607 2.823872 2.632105 2.150472 2.110622 33 H 2.842395 1.091697 3.461860 4.180119 2.621836 34 H 2.744992 1.089084 2.864529 4.224430 3.064043 35 H 2.166332 4.185959 3.545003 1.090468 2.753068 36 H 2.171100 4.246286 2.708338 1.092604 3.447038 37 H 2.163960 4.705850 4.020407 1.092522 2.726272 38 H 3.223489 2.422099 2.717576 3.776622 3.752921 39 H 3.747731 3.882574 2.129642 3.622690 4.934864 40 H 5.163084 5.067016 3.424200 5.653149 6.473084 41 H 5.620946 5.709378 3.422390 5.387228 7.021172 42 H 4.983824 2.864799 3.745570 6.268872 5.562883 43 H 4.950483 5.414446 7.177795 5.814453 3.496068 44 H 6.467758 4.457308 4.880370 7.253710 7.020914 45 H 6.341287 6.906193 8.604392 6.867766 4.848410 46 H 4.573445 5.056146 6.142752 4.709863 3.719796 47 H 8.289790 8.726571 10.411163 8.631906 6.867254 48 H 7.047038 7.370589 8.507795 7.049907 6.140084 16 17 18 19 20 16 C 0.000000 17 C 2.369680 0.000000 18 C 6.627124 6.795116 0.000000 19 C 1.383827 2.782851 7.988946 0.000000 20 C 2.755688 1.390594 8.133638 2.424253 0.000000 21 C 3.500748 4.148349 6.830741 4.221557 4.780828 22 C 6.650730 7.277814 1.367487 8.005688 8.547103 23 C 2.365046 2.384366 8.633060 1.386000 1.385023 24 C 7.896278 7.767747 1.475706 9.250190 9.140575 25 C 4.676760 4.179102 7.306523 5.289391 4.841579 26 C 9.119493 9.132041 2.510484 10.485273 10.499411 27 C 8.068443 7.525941 2.483126 9.375357 8.904184 28 C 10.307886 10.119899 3.780833 11.666471 11.500300 29 C 9.386557 8.690882 3.762890 10.675389 10.057670 30 C 10.429296 9.924685 4.270096 11.754656 11.302281 31 C 11.776778 11.143833 5.705554 13.087179 12.511064 32 H 2.752251 3.844053 4.310499 3.980033 4.813620 33 H 4.137316 4.472918 3.609595 5.461061 5.725110 34 H 2.924167 4.163394 4.684454 4.204573 5.161559 35 H 4.572860 3.833559 4.106648 5.595598 4.992156 36 H 3.389414 3.000104 5.355493 4.175666 3.851745 37 H 4.567193 4.626709 4.321938 5.534825 5.581755 38 H 3.999297 2.880492 4.907760 5.048790 4.194515 39 H 3.350015 1.082998 6.585369 3.865806 2.146073 40 H 2.151688 3.865201 8.643728 1.082404 3.409491 41 H 3.838696 2.163356 8.900913 3.399272 1.083083 42 H 3.398506 4.631460 7.080849 4.045896 5.144010 43 H 7.567245 8.314729 2.212083 8.911765 9.570985 44 H 5.562086 4.719388 8.034133 6.058007 5.273307 45 H 9.258093 9.533891 2.741002 10.624434 10.874043 46 H 7.290988 6.554535 2.671058 8.555633 7.924329 47 H 11.247583 11.155210 4.655690 12.613861 12.533384 48 H 9.711902 8.761344 4.630076 10.946870 10.095872 21 22 23 24 25 21 C 0.000000 22 C 6.879616 0.000000 23 C 4.789712 8.840005 0.000000 24 C 7.833083 2.538807 9.780982 0.000000 25 C 2.090212 7.710953 5.337814 8.008498 0.000000 26 C 8.953675 3.033220 11.088110 1.400288 9.205641 27 C 7.905984 3.764059 9.718143 1.400002 7.720214 28 C 9.983368 4.413666 12.185942 2.421614 10.023273 29 C 9.052069 4.947410 10.948082 2.421553 8.673097 30 C 10.028969 5.210127 12.124238 2.794588 9.782924 31 C 11.260474 6.621749 13.395798 4.230070 10.862550 32 H 4.831260 4.222181 4.841619 5.693511 5.970214 33 H 3.241780 3.836233 6.111508 4.603886 3.883557 34 H 2.645956 4.505391 5.150268 5.941664 4.135976 35 H 6.338632 4.878464 5.742157 4.912749 6.509985 36 H 6.019055 5.792424 4.343322 6.409909 6.494313 37 H 6.909151 4.659086 5.958800 5.391668 7.550977 38 H 3.706212 5.652161 5.093547 5.580548 3.188269 39 H 4.601244 7.258626 3.369873 7.387420 4.195222 40 H 4.708930 8.510367 2.161104 9.969444 6.016617 41 H 5.588265 9.417562 2.143780 9.811027 5.319723 42 H 1.080355 6.925706 4.868034 8.202824 3.149601 43 H 7.618164 1.079834 9.809541 2.943862 8.514882 44 H 3.134287 8.549516 5.901956 8.600254 1.080348 45 H 9.166943 2.745836 11.342438 2.161918 9.643627 46 H 7.221277 4.024632 8.803147 2.145853 6.918040 47 H 10.881202 5.077469 13.181862 3.404508 10.982864 48 H 9.322758 5.885799 11.089216 3.404626 8.706403 26 27 28 29 30 26 C 0.000000 27 C 2.413160 0.000000 28 C 1.385562 2.788137 0.000000 29 C 2.787842 1.386026 2.425228 0.000000 30 C 2.408259 2.408391 1.399667 1.399137 0.000000 31 C 3.720375 3.721267 2.454115 2.454767 1.435482 32 H 6.805827 6.144861 8.074641 7.523352 8.389582 33 H 5.741157 4.816072 6.814551 6.052862 6.949256 34 H 7.004952 6.349232 8.211796 7.658242 8.500642 35 H 6.210793 4.748040 7.159819 5.928584 7.039956 36 H 7.670781 6.411458 8.737385 7.649536 8.729706 37 H 6.497021 5.643311 7.609064 6.890175 7.782156 38 H 6.937464 5.169673 7.777288 6.243923 7.477412 39 H 8.780177 6.967614 9.660283 8.039909 9.332738 40 H 11.146484 10.202270 12.376442 11.529550 12.553376 41 H 11.192758 9.447255 12.121000 10.522257 11.817594 42 H 9.255560 8.441598 10.367818 9.645728 10.546082 43 H 2.931020 4.301212 4.260566 5.302470 5.286339 44 H 9.800659 8.161858 10.510792 8.995463 10.143848 45 H 1.084367 3.401645 2.131942 3.872045 3.385248 46 H 3.391537 1.083538 3.871614 2.147002 3.394227 47 H 2.147216 3.872107 1.083989 3.406997 2.156789 48 H 3.871893 2.147869 3.406947 1.084060 2.156040 31 32 33 34 35 31 C 0.000000 32 H 9.796194 0.000000 33 H 8.263281 3.316515 0.000000 34 H 9.864869 2.596507 1.778723 0.000000 35 H 8.288848 3.058488 4.273475 4.726314 0.000000 36 H 10.016629 2.493996 4.741287 4.534050 1.776115 37 H 9.100612 2.476143 4.895606 4.857042 1.774504 38 H 8.643670 4.034970 2.565541 3.477705 3.474427 39 H 10.482940 4.297804 4.508268 4.619677 3.512493 40 H 13.912603 4.512183 6.141035 4.679364 6.473189 41 H 12.962893 5.788473 6.572868 6.162055 5.546235 42 H 11.826072 4.753084 3.636531 2.542515 6.736581 43 H 6.626832 5.157855 4.667412 5.279560 5.936634 44 H 11.128067 6.907633 4.773210 5.187580 7.117784 45 H 4.584015 6.832768 5.995831 7.056773 6.647649 46 H 4.598935 5.581591 4.274667 5.817194 3.938786 47 H 2.674877 8.950269 7.728430 9.068942 8.162477 48 H 2.675637 8.053891 6.505470 8.163492 6.169935 36 37 38 39 40 36 H 0.000000 37 H 1.772720 0.000000 38 H 3.975776 4.811808 0.000000 39 H 3.136615 4.679400 2.403243 0.000000 40 H 4.987182 6.192180 6.025306 4.948130 0.000000 41 H 4.512327 6.279752 4.742890 2.495319 4.297287 42 H 6.244472 7.040483 4.522563 5.255599 4.301156 43 H 6.831403 5.626140 6.640491 8.316589 9.348866 44 H 7.182004 8.307543 3.712849 4.572001 6.815864 45 H 7.955645 6.665721 7.489809 9.292660 11.197814 46 H 5.613248 5.080511 4.214061 5.940259 9.434876 47 H 9.708183 8.498741 8.822812 10.721358 13.286577 48 H 7.915681 7.333193 6.300293 8.004890 11.858375 41 42 43 44 45 41 H 0.000000 42 H 6.041900 0.000000 43 H 10.460530 7.596390 0.000000 44 H 5.552655 4.165277 9.356348 0.000000 45 H 11.636950 9.346798 2.294870 10.320189 0.000000 46 H 8.423404 7.825345 4.766753 7.330258 4.294005 47 H 13.174386 11.219290 4.717782 11.480232 2.455685 48 H 10.457584 10.009834 6.318781 8.905919 4.956064 46 47 48 46 H 0.000000 47 H 4.955590 0.000000 48 H 2.479649 4.301598 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2834671 0.0627841 0.0597307 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6907846285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.6486401048 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000111 -0.000039 0.000946 Rot= 1.000000 0.000026 -0.000021 -0.000002 Ang= 0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 3453 3030. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1625 979. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99272975 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000327 -0.000018467 -0.000012653 2 9 -0.000031903 -0.000004144 0.000011602 3 9 0.000031816 0.000005724 0.000010070 4 8 0.000026010 0.000004375 0.000026237 5 7 -0.000020236 -0.000025901 -0.000060177 6 7 -0.000020176 0.000016678 0.000001723 7 7 0.000013334 -0.000017632 -0.000038485 8 7 0.000029319 -0.000014705 0.000034627 9 7 0.000017189 0.000004565 0.000007840 10 6 -0.000019462 0.000053846 -0.000004528 11 6 0.000004146 -0.000041256 0.000029879 12 6 0.000044427 0.000046584 0.000033175 13 6 0.000000543 -0.000010504 -0.000041510 14 6 -0.000001256 -0.000026379 -0.000031177 15 6 -0.000017958 -0.000015544 0.000012765 16 6 -0.000054114 -0.000013807 0.000012177 17 6 -0.000025284 0.000006079 -0.000017855 18 6 -0.000000341 -0.000047371 0.000003141 19 6 0.000054488 0.000002334 0.000043739 20 6 0.000013360 0.000003405 0.000002107 21 6 -0.000036403 0.000005624 0.000047953 22 6 0.000008347 0.000032617 0.000011131 23 6 -0.000046976 0.000001896 -0.000037194 24 6 0.000027621 -0.000008326 0.000033593 25 6 0.000006940 -0.000001807 0.000016739 26 6 0.000040740 -0.000014776 0.000023899 27 6 0.000018503 0.000055869 -0.000090776 28 6 -0.000011530 -0.000024359 0.000054493 29 6 -0.000036702 -0.000001348 -0.000014946 30 6 0.000010139 0.000010382 -0.000018054 31 6 -0.000055407 -0.000007603 -0.000008703 32 1 0.000032518 0.000020077 -0.000016129 33 1 0.000000830 0.000004763 0.000013737 34 1 -0.000001497 0.000007242 -0.000023516 35 1 0.000000365 -0.000003338 -0.000004354 36 1 0.000008458 0.000003567 0.000000525 37 1 -0.000011168 0.000008981 -0.000000791 38 1 -0.000028028 -0.000000805 0.000005941 39 1 0.000013215 0.000011217 0.000006208 40 1 -0.000010862 -0.000003469 0.000004411 41 1 -0.000006380 0.000002569 -0.000009687 42 1 -0.000003489 -0.000004674 -0.000003746 43 1 0.000017538 0.000003591 -0.000004649 44 1 0.000005433 -0.000007490 0.000000387 45 1 -0.000002588 -0.000003964 -0.000005051 46 1 0.000021860 0.000003217 0.000000605 47 1 0.000001632 -0.000006275 0.000009163 48 1 -0.000007340 0.000008743 -0.000013886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090776 RMS 0.000023707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089276 RMS 0.000018976 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.62D-06 DEPred=-1.81D-06 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 4.2426D-01 5.2166D-02 Trust test= 8.96D-01 RLast= 1.74D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00336 0.00493 0.00672 0.00705 0.00748 Eigenvalues --- 0.00953 0.01083 0.01249 0.01488 0.01611 Eigenvalues --- 0.01658 0.01674 0.01730 0.01784 0.01807 Eigenvalues --- 0.02001 0.02090 0.02104 0.02154 0.02160 Eigenvalues --- 0.02180 0.02189 0.02191 0.02204 0.02209 Eigenvalues --- 0.02214 0.02219 0.02244 0.02249 0.02277 Eigenvalues --- 0.02280 0.02290 0.02365 0.02427 0.02499 Eigenvalues --- 0.02561 0.02567 0.02774 0.03826 0.04853 Eigenvalues --- 0.05026 0.05413 0.05605 0.05625 0.05692 Eigenvalues --- 0.05895 0.06741 0.07438 0.09226 0.12665 Eigenvalues --- 0.14575 0.15796 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16035 0.16086 0.16224 0.16910 Eigenvalues --- 0.17432 0.18910 0.20103 0.21866 0.22293 Eigenvalues --- 0.22452 0.22522 0.23230 0.23559 0.23981 Eigenvalues --- 0.24135 0.24306 0.24723 0.24915 0.24983 Eigenvalues --- 0.24999 0.25000 0.25225 0.25247 0.26322 Eigenvalues --- 0.27035 0.27393 0.28605 0.29071 0.29509 Eigenvalues --- 0.29773 0.31647 0.32717 0.33566 0.34494 Eigenvalues --- 0.34523 0.34573 0.34636 0.34846 0.35148 Eigenvalues --- 0.35279 0.35390 0.35484 0.35492 0.35570 Eigenvalues --- 0.35641 0.35712 0.35746 0.35942 0.36043 Eigenvalues --- 0.36216 0.38978 0.40214 0.41957 0.42521 Eigenvalues --- 0.43053 0.43187 0.44944 0.45741 0.46435 Eigenvalues --- 0.46690 0.46849 0.47262 0.47620 0.47720 Eigenvalues --- 0.47921 0.48198 0.48878 0.49615 0.51978 Eigenvalues --- 0.52984 0.53217 0.54884 0.56369 0.60212 Eigenvalues --- 0.62058 0.65377 1.28091 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-7.01978714D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39204 -0.04537 -0.15196 -0.14324 -0.00576 RFO-DIIS coefs: -0.01284 -0.03286 Iteration 1 RMS(Cart)= 0.00177594 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29907 0.00000 -0.00029 0.00019 -0.00010 3.29898 R2 3.24289 0.00002 0.00000 0.00011 0.00011 3.24300 R3 2.55663 0.00000 -0.00011 0.00010 -0.00001 2.55663 R4 2.53317 -0.00003 0.00015 -0.00020 -0.00006 2.53311 R5 2.65695 -0.00002 0.00018 -0.00018 -0.00000 2.65695 R6 1.83753 0.00000 0.00005 -0.00002 0.00003 1.83756 R7 2.55738 0.00000 0.00007 -0.00000 0.00006 2.55745 R8 2.73869 -0.00004 0.00017 -0.00026 -0.00009 2.73860 R9 2.53404 0.00002 -0.00013 0.00013 -0.00000 2.53404 R10 2.45053 0.00001 0.00007 -0.00007 0.00000 2.45053 R11 2.60603 0.00002 -0.00011 0.00008 -0.00003 2.60600 R12 2.49819 -0.00001 0.00001 -0.00002 -0.00001 2.49818 R13 2.49994 -0.00003 0.00010 -0.00015 -0.00005 2.49989 R14 2.56091 0.00002 -0.00010 0.00006 -0.00004 2.56088 R15 2.19174 0.00001 -0.00003 0.00001 -0.00002 2.19172 R16 2.94511 0.00006 -0.00016 0.00033 0.00017 2.94528 R17 2.92709 -0.00000 -0.00002 -0.00004 -0.00006 2.92703 R18 2.90246 0.00006 -0.00019 0.00037 0.00017 2.90263 R19 2.89517 0.00003 -0.00005 0.00019 0.00014 2.89531 R20 2.84841 0.00001 0.00006 0.00000 0.00006 2.84847 R21 2.06662 -0.00004 0.00008 -0.00012 -0.00005 2.06657 R22 2.06301 0.00000 -0.00001 0.00003 0.00002 2.06303 R23 2.05807 -0.00002 0.00003 -0.00009 -0.00005 2.05802 R24 2.63358 0.00007 0.00001 0.00015 0.00016 2.63373 R25 2.63579 0.00002 -0.00014 0.00012 -0.00002 2.63577 R26 2.06069 0.00000 -0.00004 0.00002 -0.00002 2.06066 R27 2.06472 -0.00001 0.00005 -0.00006 -0.00001 2.06471 R28 2.06457 -0.00001 0.00002 -0.00004 -0.00002 2.06455 R29 2.61505 -0.00003 0.00004 -0.00010 -0.00006 2.61499 R30 2.62784 -0.00001 0.00009 -0.00006 0.00002 2.62786 R31 2.04657 0.00001 0.00001 0.00001 0.00001 2.04658 R32 2.58418 -0.00001 0.00004 -0.00005 -0.00001 2.58417 R33 2.78868 0.00003 -0.00004 0.00011 0.00007 2.78875 R34 2.61916 0.00004 -0.00004 0.00011 0.00007 2.61923 R35 2.04545 0.00001 -0.00002 0.00004 0.00002 2.04547 R36 2.61731 0.00000 -0.00009 0.00004 -0.00005 2.61727 R37 2.04673 0.00001 -0.00003 0.00005 0.00002 2.04675 R38 2.04157 -0.00000 0.00002 -0.00001 0.00001 2.04159 R39 2.04059 0.00001 -0.00002 0.00003 0.00002 2.04061 R40 2.64616 0.00002 -0.00005 0.00004 -0.00001 2.64615 R41 2.64562 0.00009 -0.00015 0.00029 0.00013 2.64576 R42 2.04156 -0.00000 0.00002 -0.00001 0.00001 2.04157 R43 2.61833 -0.00004 0.00002 -0.00011 -0.00009 2.61824 R44 2.04916 -0.00000 0.00004 -0.00000 0.00004 2.04919 R45 2.61921 -0.00005 0.00009 -0.00015 -0.00006 2.61915 R46 2.04759 -0.00002 0.00005 -0.00008 -0.00003 2.04756 R47 2.64499 0.00006 -0.00008 0.00017 0.00009 2.64508 R48 2.04844 0.00001 -0.00000 0.00003 0.00003 2.04847 R49 2.64399 0.00002 -0.00006 0.00006 0.00000 2.64399 R50 2.04858 0.00002 -0.00002 0.00006 0.00005 2.04862 R51 2.71267 -0.00003 0.00009 -0.00012 -0.00003 2.71264 A1 1.56133 0.00001 0.00007 -0.00000 0.00007 1.56140 A2 1.87604 -0.00004 -0.00003 -0.00017 -0.00020 1.87584 A3 2.09704 -0.00002 0.00018 -0.00016 0.00002 2.09705 A4 1.91059 0.00004 -0.00008 0.00019 0.00011 1.91070 A5 2.26821 -0.00002 -0.00005 -0.00000 -0.00005 2.26816 A6 1.95304 0.00001 -0.00003 0.00011 0.00008 1.95312 A7 1.79178 -0.00003 0.00016 -0.00017 -0.00001 1.79177 A8 1.79077 0.00001 0.00013 0.00010 0.00023 1.79100 A9 1.87540 0.00000 0.00005 -0.00009 -0.00004 1.87536 A10 1.90178 -0.00002 0.00003 -0.00040 -0.00037 1.90141 A11 1.92961 -0.00001 0.00009 -0.00019 -0.00010 1.92951 A12 1.92493 0.00001 0.00022 -0.00006 0.00016 1.92510 A13 1.91006 0.00001 -0.00018 0.00036 0.00018 1.91025 A14 1.92159 0.00002 -0.00019 0.00035 0.00016 1.92175 A15 1.94435 -0.00000 -0.00011 0.00011 0.00000 1.94435 A16 1.95993 0.00001 0.00027 -0.00021 0.00006 1.95999 A17 1.85639 0.00000 0.00013 -0.00005 0.00008 1.85647 A18 1.92550 -0.00000 0.00005 -0.00005 0.00000 1.92550 A19 1.89938 0.00000 -0.00022 0.00023 0.00000 1.89938 A20 1.87476 -0.00000 -0.00014 -0.00002 -0.00016 1.87460 A21 1.93264 -0.00005 0.00015 -0.00037 -0.00023 1.93241 A22 1.89695 0.00002 0.00011 0.00003 0.00014 1.89709 A23 1.87842 0.00001 -0.00021 0.00012 -0.00009 1.87833 A24 1.89903 0.00002 -0.00003 0.00004 0.00001 1.89903 A25 1.94840 0.00002 -0.00004 0.00013 0.00009 1.94849 A26 1.90765 -0.00001 0.00003 0.00005 0.00008 1.90774 A27 2.14545 0.00007 -0.00028 0.00042 0.00014 2.14559 A28 2.10641 -0.00006 0.00016 -0.00030 -0.00014 2.10627 A29 2.03131 -0.00001 0.00012 -0.00012 -0.00000 2.03131 A30 1.92428 0.00001 -0.00005 0.00000 -0.00005 1.92423 A31 1.92867 -0.00000 -0.00004 0.00005 0.00002 1.92868 A32 1.91890 -0.00001 0.00005 -0.00006 -0.00001 1.91889 A33 1.90058 -0.00000 -0.00001 0.00003 0.00002 1.90061 A34 1.89815 0.00000 0.00001 0.00002 0.00003 1.89819 A35 1.89263 0.00000 0.00003 -0.00005 -0.00001 1.89262 A36 1.98572 -0.00001 0.00002 -0.00009 -0.00007 1.98565 A37 2.11372 0.00003 -0.00004 0.00016 0.00012 2.11384 A38 2.18371 -0.00002 0.00002 -0.00007 -0.00005 2.18366 A39 2.08217 0.00005 -0.00007 0.00023 0.00017 2.08233 A40 2.04219 -0.00004 0.00017 -0.00026 -0.00009 2.04210 A41 2.15881 -0.00001 -0.00011 0.00003 -0.00008 2.15874 A42 2.13246 0.00001 -0.00004 0.00008 0.00004 2.13250 A43 2.05900 -0.00002 0.00010 -0.00022 -0.00012 2.05888 A44 2.09171 0.00001 -0.00006 0.00014 0.00008 2.09178 A45 2.00342 -0.00000 0.00004 -0.00003 0.00001 2.00343 A46 2.07274 0.00004 -0.00004 0.00018 0.00015 2.07288 A47 2.20695 -0.00004 0.00000 -0.00016 -0.00016 2.20679 A48 2.04672 0.00001 -0.00000 0.00006 0.00006 2.04678 A49 2.11196 0.00000 -0.00002 0.00004 0.00002 2.11198 A50 2.12451 -0.00001 0.00002 -0.00010 -0.00008 2.12443 A51 2.06678 -0.00000 -0.00004 0.00002 -0.00003 2.06675 A52 2.12034 0.00000 -0.00003 0.00007 0.00004 2.12037 A53 2.09607 -0.00000 0.00008 -0.00009 -0.00001 2.09606 A54 1.92819 -0.00003 -0.00002 -0.00019 -0.00021 1.92799 A55 2.14120 0.00002 0.00018 0.00002 0.00021 2.14141 A56 2.21377 0.00001 -0.00016 0.00016 -0.00000 2.21377 A57 1.92123 -0.00000 -0.00009 0.00001 -0.00008 1.92114 A58 2.11097 0.00002 0.00002 0.00017 0.00019 2.11117 A59 2.25089 -0.00001 0.00007 -0.00017 -0.00011 2.25079 A60 2.06848 -0.00000 -0.00007 0.00003 -0.00004 2.06844 A61 2.08442 0.00000 -0.00000 0.00004 0.00004 2.08446 A62 2.13029 0.00000 0.00007 -0.00007 -0.00000 2.13029 A63 2.12189 -0.00005 0.00008 -0.00025 -0.00018 2.12171 A64 2.08387 0.00003 -0.00003 0.00012 0.00009 2.08396 A65 2.07743 0.00002 -0.00005 0.00013 0.00009 2.07752 A66 2.00329 0.00001 -0.00018 0.00005 -0.00013 2.00317 A67 2.12364 -0.00002 0.00011 -0.00010 0.00001 2.12364 A68 2.15624 0.00000 0.00007 0.00005 0.00012 2.15636 A69 2.10737 -0.00001 0.00003 -0.00008 -0.00005 2.10732 A70 2.10156 0.00000 -0.00004 0.00000 -0.00004 2.10152 A71 2.07418 0.00001 0.00002 0.00008 0.00009 2.07427 A72 2.10706 -0.00001 -0.00000 -0.00007 -0.00007 2.10699 A73 2.07685 0.00002 -0.00001 0.00005 0.00003 2.07688 A74 2.09928 -0.00001 0.00002 0.00002 0.00003 2.09931 A75 2.08891 -0.00001 0.00006 -0.00006 0.00000 2.08891 A76 2.09970 -0.00000 0.00001 -0.00001 0.00000 2.09971 A77 2.09455 0.00002 -0.00008 0.00007 -0.00000 2.09455 A78 2.08918 -0.00002 0.00008 -0.00009 -0.00001 2.08917 A79 2.10000 0.00000 -0.00002 0.00002 -0.00000 2.09999 A80 2.09401 0.00002 -0.00006 0.00007 0.00001 2.09402 A81 2.09639 0.00003 -0.00012 0.00016 0.00004 2.09643 A82 2.09262 -0.00001 0.00007 -0.00007 -0.00001 2.09261 A83 2.09418 -0.00002 0.00006 -0.00009 -0.00003 2.09415 A84 3.14147 -0.00003 0.00016 -0.00195 -0.00179 3.13968 A85 3.14104 -0.00001 0.00005 -0.00043 -0.00037 3.14066 D1 0.00681 0.00000 -0.00006 0.00029 0.00022 0.00704 D2 3.14076 0.00000 -0.00007 0.00012 0.00005 3.14081 D3 -0.00524 -0.00001 0.00025 -0.00062 -0.00037 -0.00561 D4 3.12302 -0.00000 -0.00011 -0.00010 -0.00021 3.12280 D5 -2.83654 -0.00001 -0.00160 0.00015 -0.00144 -2.83799 D6 -0.75089 -0.00001 -0.00129 -0.00019 -0.00148 -0.75237 D7 1.36319 -0.00001 -0.00146 -0.00013 -0.00159 1.36161 D8 3.03480 0.00001 0.00005 0.00099 0.00104 3.03585 D9 0.01062 0.00001 -0.00034 0.00083 0.00049 0.01111 D10 -1.03141 0.00001 0.00105 0.00048 0.00153 -1.02988 D11 1.05366 0.00000 0.00117 0.00032 0.00149 1.05515 D12 3.11778 0.00001 0.00114 0.00047 0.00162 3.11940 D13 1.96560 0.00002 0.00154 0.00069 0.00222 1.96782 D14 -2.23252 0.00001 0.00165 0.00053 0.00218 -2.23034 D15 -0.16840 0.00002 0.00163 0.00068 0.00231 -0.16609 D16 -0.01684 -0.00001 0.00039 -0.00098 -0.00060 -0.01744 D17 3.13086 -0.00000 0.00017 -0.00031 -0.00014 3.13071 D18 -3.02590 -0.00002 -0.00008 -0.00115 -0.00123 -3.02713 D19 0.12180 -0.00001 -0.00030 -0.00048 -0.00077 0.12102 D20 -0.00631 0.00000 -0.00015 0.00014 -0.00001 -0.00631 D21 -3.13990 0.00001 -0.00013 0.00031 0.00018 -3.13972 D22 0.00214 -0.00001 0.00035 -0.00065 -0.00029 0.00185 D23 -3.12689 -0.00000 0.00011 -0.00007 0.00004 -3.12685 D24 -0.00128 -0.00000 0.00019 -0.00044 -0.00024 -0.00152 D25 3.13469 0.00000 0.00006 -0.00008 -0.00002 3.13467 D26 0.01485 0.00001 -0.00025 0.00066 0.00041 0.01526 D27 -3.13317 0.00000 -0.00001 -0.00005 -0.00006 -3.13323 D28 -0.00838 -0.00001 0.00003 -0.00013 -0.00010 -0.00848 D29 3.13895 -0.00001 0.00016 -0.00049 -0.00033 3.13862 D30 -0.91386 -0.00001 -0.00070 -0.00011 -0.00082 -0.91467 D31 1.25604 -0.00001 -0.00051 -0.00025 -0.00076 1.25528 D32 -2.98112 -0.00001 -0.00045 -0.00042 -0.00087 -2.98199 D33 -2.98466 0.00001 -0.00088 0.00045 -0.00044 -2.98509 D34 -0.81476 0.00001 -0.00069 0.00031 -0.00038 -0.81514 D35 1.23127 0.00001 -0.00063 0.00014 -0.00049 1.23078 D36 1.18205 -0.00002 -0.00067 -0.00019 -0.00086 1.18119 D37 -2.93124 -0.00002 -0.00048 -0.00032 -0.00080 -2.93204 D38 -0.88521 -0.00002 -0.00042 -0.00049 -0.00091 -0.88613 D39 1.23245 -0.00000 0.00031 0.00003 0.00034 1.23279 D40 -0.85136 0.00000 0.00011 0.00019 0.00030 -0.85106 D41 -2.95816 -0.00001 0.00012 0.00002 0.00014 -2.95802 D42 -2.99614 -0.00001 0.00051 -0.00034 0.00017 -2.99597 D43 1.20324 -0.00000 0.00031 -0.00018 0.00013 1.20336 D44 -0.90356 -0.00002 0.00032 -0.00036 -0.00004 -0.90360 D45 -0.88653 0.00002 0.00030 0.00030 0.00060 -0.88593 D46 -2.97034 0.00002 0.00010 0.00046 0.00056 -2.96978 D47 1.20605 0.00001 0.00011 0.00029 0.00040 1.20645 D48 -3.06683 0.00001 -0.00005 0.00043 0.00038 -3.06645 D49 0.06964 0.00000 0.00020 -0.00013 0.00007 0.06971 D50 1.15397 0.00001 -0.00005 0.00043 0.00038 1.15435 D51 -1.99275 0.00001 0.00020 -0.00014 0.00007 -1.99269 D52 -0.96454 -0.00001 -0.00008 0.00004 -0.00004 -0.96458 D53 2.17193 -0.00002 0.00017 -0.00052 -0.00036 2.17158 D54 1.11773 0.00000 0.00024 0.00040 0.00064 1.11837 D55 -0.98421 0.00000 0.00031 0.00032 0.00063 -0.98358 D56 -3.07279 0.00001 0.00025 0.00039 0.00064 -3.07215 D57 -1.07143 0.00000 -0.00007 0.00063 0.00055 -1.07088 D58 3.10981 -0.00000 -0.00000 0.00055 0.00054 3.11035 D59 1.02122 0.00000 -0.00006 0.00061 0.00056 1.02178 D60 -3.12416 0.00000 0.00020 0.00054 0.00074 -3.12342 D61 1.05708 0.00000 0.00027 0.00047 0.00073 1.05782 D62 -1.03150 0.00001 0.00022 0.00053 0.00075 -1.03076 D63 1.92893 0.00001 0.00031 0.00062 0.00093 1.92986 D64 -1.22122 0.00001 0.00030 0.00043 0.00073 -1.22049 D65 -2.17396 0.00001 0.00041 0.00057 0.00098 -2.17297 D66 0.95909 0.00000 0.00040 0.00039 0.00078 0.95987 D67 -0.10611 0.00001 0.00009 0.00081 0.00089 -0.10521 D68 3.02693 0.00000 0.00007 0.00062 0.00069 3.02763 D69 -0.00316 0.00000 -0.00022 0.00008 -0.00014 -0.00330 D70 3.13202 -0.00000 -0.00000 -0.00021 -0.00022 3.13180 D71 -3.13983 0.00001 -0.00046 0.00062 0.00017 -3.13967 D72 -0.00465 0.00000 -0.00024 0.00033 0.00008 -0.00457 D73 -3.13396 0.00000 -0.00002 0.00011 0.00009 -3.13387 D74 0.01531 -0.00000 0.00005 0.00004 0.00010 0.01541 D75 0.00283 -0.00000 0.00021 -0.00041 -0.00021 0.00262 D76 -3.13108 -0.00001 0.00029 -0.00049 -0.00020 -3.13128 D77 3.13827 -0.00000 0.00031 -0.00034 -0.00003 3.13824 D78 -0.00168 -0.00000 0.00022 -0.00026 -0.00004 -0.00172 D79 0.00296 0.00000 0.00010 -0.00006 0.00005 0.00301 D80 -3.13699 0.00000 0.00001 0.00003 0.00004 -3.13695 D81 0.00050 0.00000 -0.00004 0.00023 0.00019 0.00070 D82 -3.14099 0.00000 -0.00008 0.00013 0.00005 -3.14094 D83 3.13427 0.00000 -0.00012 0.00030 0.00018 3.13446 D84 -0.00722 0.00000 -0.00016 0.00020 0.00004 -0.00718 D85 0.00299 0.00001 -0.00039 0.00085 0.00046 0.00345 D86 -3.12389 0.00001 0.00001 0.00027 0.00028 -3.12361 D87 3.13089 0.00000 -0.00013 0.00023 0.00010 3.13100 D88 0.00401 -0.00000 0.00027 -0.00035 -0.00008 0.00393 D89 -2.93582 0.00001 0.00113 0.00041 0.00154 -2.93428 D90 0.20740 0.00001 0.00117 0.00062 0.00179 0.20920 D91 0.21995 0.00002 0.00085 0.00105 0.00191 0.22186 D92 -2.92001 0.00002 0.00090 0.00127 0.00216 -2.91784 D93 -3.14143 0.00000 0.00007 0.00001 0.00008 -3.14136 D94 0.00072 -0.00000 0.00009 -0.00015 -0.00006 0.00065 D95 -0.00149 -0.00000 0.00016 -0.00008 0.00008 -0.00141 D96 3.14066 -0.00000 0.00018 -0.00024 -0.00006 3.14060 D97 3.13978 -0.00000 -0.00010 -0.00009 -0.00019 3.13959 D98 -0.00237 -0.00000 -0.00012 0.00007 -0.00005 -0.00242 D99 -0.00191 -0.00000 -0.00006 0.00001 -0.00005 -0.00196 D100 3.13913 0.00000 -0.00008 0.00017 0.00009 3.13922 D101 -3.13067 0.00000 0.00007 0.00021 0.00028 -3.13039 D102 0.02417 0.00000 0.00014 0.00019 0.00033 0.02449 D103 0.00929 0.00000 0.00002 -0.00000 0.00002 0.00932 D104 -3.11905 0.00000 0.00009 -0.00002 0.00007 -3.11898 D105 3.13264 -0.00000 -0.00007 -0.00019 -0.00026 3.13237 D106 -0.00684 -0.00000 -0.00010 -0.00016 -0.00026 -0.00710 D107 -0.00737 -0.00000 -0.00003 0.00002 -0.00001 -0.00738 D108 3.13635 0.00000 -0.00005 0.00004 -0.00001 3.13634 D109 -0.00495 -0.00000 -0.00000 0.00001 0.00000 -0.00495 D110 -3.14000 -0.00000 0.00001 -0.00003 -0.00002 -3.14001 D111 3.12360 -0.00000 -0.00007 0.00003 -0.00004 3.12355 D112 -0.01144 -0.00000 -0.00006 -0.00001 -0.00007 -0.01151 D113 0.00114 -0.00000 0.00002 -0.00004 -0.00003 0.00112 D114 -3.13869 0.00000 0.00001 0.00007 0.00008 -3.13861 D115 3.14058 -0.00000 0.00004 -0.00007 -0.00003 3.14056 D116 0.00075 0.00000 0.00003 0.00004 0.00008 0.00083 D117 -0.00141 -0.00000 -0.00001 -0.00003 -0.00004 -0.00146 D118 -3.14008 -0.00000 0.00001 -0.00013 -0.00012 -3.14020 D119 3.13365 -0.00000 -0.00002 0.00000 -0.00002 3.13363 D120 -0.00502 -0.00000 0.00000 -0.00010 -0.00010 -0.00512 D121 0.00331 0.00000 0.00000 0.00005 0.00005 0.00336 D122 -3.14121 0.00000 -0.00002 0.00015 0.00013 -3.14108 D123 -3.14004 -0.00000 0.00001 -0.00006 -0.00005 -3.14009 D124 -0.00137 0.00000 -0.00001 0.00004 0.00003 -0.00134 Item Value Threshold Converged? Maximum Force 0.000089 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.009152 0.000006 NO RMS Displacement 0.001776 0.000004 NO Predicted change in Energy=-3.399031D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759032 -1.709808 2.594788 2 9 0 -3.549878 -0.984482 1.770959 3 9 0 -6.993036 -0.951078 -1.393542 4 8 0 -0.815066 0.232584 -1.269491 5 7 0 -2.112034 2.017408 0.701078 6 7 0 1.553961 -1.055940 0.250718 7 7 0 -1.843931 2.725025 -0.420945 8 7 0 -3.653275 3.569125 0.627491 9 7 0 8.627221 1.000024 -1.667360 10 6 0 -1.512704 -0.224289 -0.137505 11 6 0 -0.879520 -1.584577 0.284216 12 6 0 -1.360171 0.815248 1.000585 13 6 0 -2.998435 -0.432098 -0.467256 14 6 0 -0.816997 -2.561495 -0.894407 15 6 0 0.487548 -1.413944 0.895853 16 6 0 -3.943202 -0.797208 0.490105 17 6 0 -3.470736 -0.252800 -1.767339 18 6 0 2.656234 -0.987524 1.076582 19 6 0 -5.286846 -0.977610 0.212678 20 6 0 -4.810384 -0.423731 -2.098869 21 6 0 -3.197269 2.526533 1.302089 22 6 0 2.413598 -1.305926 2.384159 23 6 0 -5.696602 -0.783170 -1.097050 24 6 0 3.950745 -0.574920 0.500547 25 6 0 -2.794974 3.643254 -0.418587 26 6 0 5.148411 -0.717697 1.211890 27 6 0 3.986336 -0.025160 -0.786583 28 6 0 6.352740 -0.312380 0.659661 29 6 0 5.185589 0.381645 -1.349857 30 6 0 6.374577 0.240740 -0.625945 31 6 0 7.620003 0.660623 -1.203164 32 1 0 -1.532883 -2.002839 1.054993 33 1 0 -0.305007 1.077709 1.098419 34 1 0 -1.724177 0.426889 1.950701 35 1 0 -0.155551 -2.174911 -1.670383 36 1 0 -1.811952 -2.711798 -1.320132 37 1 0 -0.435720 -3.528233 -0.557323 38 1 0 -1.006434 1.180920 -1.367418 39 1 0 -2.756521 0.021681 -2.533798 40 1 0 -5.984343 -1.257612 0.991598 41 1 0 -5.164860 -0.282122 -3.112468 42 1 0 -3.606147 2.115712 2.213806 43 1 0 3.097948 -1.313394 3.219425 44 1 0 -2.864079 4.390430 -1.195836 45 1 0 5.149353 -1.159971 2.201984 46 1 0 3.059865 0.080497 -1.338409 47 1 0 7.275901 -0.427559 1.216055 48 1 0 5.205269 0.809043 -2.345941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446515 0.000000 3 F 8.750829 4.676593 0.000000 4 O 4.602534 4.266706 6.291562 0.000000 5 N 5.071617 3.496195 6.084696 2.958186 0.000000 6 N 2.560102 5.325919 8.704353 3.095742 4.804978 7 N 5.961359 4.634127 6.401013 2.826810 1.353343 8 N 7.155826 4.696120 5.972505 4.773518 2.188301 9 N 9.349732 12.807890 15.744022 9.481775 11.044283 10 C 3.851360 2.893130 5.669206 1.405996 2.467311 11 C 2.835362 3.114696 6.371128 2.391701 3.829773 12 C 3.661750 2.937230 6.370316 2.406218 1.449204 13 C 5.012705 2.370406 4.133302 2.419190 2.854959 14 C 3.922209 4.130349 6.402034 2.819143 5.018869 15 C 1.745743 4.153439 7.836754 3.016053 4.309285 16 C 5.231972 1.352908 3.587937 3.733884 3.364484 17 C 6.248357 3.614025 3.610252 2.745183 3.618425 18 C 2.534959 6.244837 9.960485 4.363788 5.648628 19 C 6.539358 2.333526 2.343445 4.863970 4.391821 20 C 7.396134 4.108392 2.353626 4.132938 4.591291 21 C 5.938853 3.559691 5.811029 4.189286 1.340954 22 C 1.716122 6.003532 10.143063 5.112773 5.861626 23 C 7.494233 3.588095 1.340464 4.989076 4.891383 24 C 3.982568 7.618467 11.112849 5.147626 6.596792 25 C 7.096947 5.174933 6.299377 4.034445 2.088883 26 C 4.707796 8.720319 12.420044 6.528656 7.775332 27 C 4.968622 8.015974 11.035051 4.832505 6.601162 28 C 6.081702 9.987420 13.517889 7.442853 8.779637 29 C 6.287194 9.376257 12.251408 6.003045 7.754829 30 C 6.761073 10.283050 13.442571 7.218392 8.771551 31 C 8.192454 11.675531 14.702882 8.446184 10.008974 32 H 2.776636 2.370217 6.075755 3.303877 4.077139 33 H 3.337896 3.903092 7.419945 2.565423 2.075153 34 H 3.338660 2.314618 6.390902 3.351697 2.059549 35 H 4.386851 4.978093 6.951663 2.528182 5.198768 36 H 4.789628 3.944471 5.472582 3.108976 5.151769 37 H 3.830131 4.646455 7.095026 3.846405 5.928553 38 H 5.212701 4.583392 6.354959 0.972395 2.490129 39 H 6.454421 4.491404 4.493830 2.326413 3.855219 40 H 6.946064 2.570725 2.607742 5.835635 5.079856 41 H 8.348865 5.191275 2.597005 4.752073 5.399141 42 H 5.816746 3.132168 5.821442 4.844549 2.128469 43 H 2.453129 6.811742 11.101293 6.152406 6.676843 44 H 8.044169 6.177529 6.754190 4.635899 3.129710 45 H 4.442019 8.711670 12.665270 7.040217 8.066982 46 H 4.895821 7.381805 10.105841 3.878527 5.887247 47 H 6.783410 10.854288 14.515049 8.489846 9.714751 48 H 7.108055 9.839624 12.361382 6.142922 8.017943 6 7 8 9 10 6 N 0.000000 7 N 5.127621 0.000000 8 N 6.974847 2.255094 0.000000 9 N 7.611637 10.685233 12.754497 0.000000 10 C 3.201061 2.981359 4.422358 10.327511 0.000000 11 C 2.490464 4.472137 5.862781 10.043253 1.558574 12 C 3.543418 2.429407 3.602966 10.339250 1.548920 13 C 4.650696 3.361911 4.199651 11.774850 1.536007 14 C 3.033059 5.406112 6.924243 10.123000 2.553319 15 C 1.296767 4.929585 6.484551 8.868573 2.546392 16 C 5.508453 4.200367 4.378104 12.880227 2.574772 17 C 5.474045 3.650577 4.513939 12.163064 2.547757 18 C 1.379035 6.023046 7.795808 6.865294 4.408693 19 C 6.841361 5.095551 4.849064 14.179099 3.864488 20 C 6.813599 4.640036 4.971402 13.519708 3.842059 21 C 6.042655 2.199948 1.322884 12.286840 3.532310 22 C 2.313664 6.499518 7.978656 7.767967 4.790049 23 C 7.379807 5.254296 5.108004 14.445655 4.328750 24 C 2.457309 6.731794 8.660851 5.389777 5.511744 25 C 6.437673 1.321981 1.355158 11.790362 4.084252 26 C 3.736085 7.963123 9.807550 4.831435 6.814306 27 C 2.838124 6.456719 8.560499 4.833692 5.540794 28 C 4.873233 8.807891 10.732542 3.508659 7.906228 29 C 4.221044 7.467828 9.601846 3.511129 6.834039 30 C 5.068358 8.588222 10.639880 2.595277 7.916061 31 C 6.469716 9.718007 11.785477 1.159810 9.237155 32 H 3.327474 4.962645 5.977090 10.938743 2.141424 33 H 2.954119 2.718530 4.199979 9.350950 2.163617 34 H 3.979311 3.304614 3.917391 10.980451 2.197580 35 H 2.804488 5.331143 7.106915 9.339021 2.827809 36 H 4.066793 5.510771 6.828887 11.084879 2.770533 37 H 3.274751 6.411310 7.882191 10.191869 3.500312 38 H 3.765306 1.995363 4.085211 9.640021 1.934841 39 H 5.243572 3.550357 4.835522 11.458510 2.711052 40 H 7.577309 5.916054 5.372509 15.022143 4.726329 41 H 7.553302 5.226452 5.577122 13.926728 4.710838 42 H 6.367087 3.227783 2.151982 12.882682 3.922597 43 H 3.356099 7.347332 8.725602 7.733397 5.806310 44 H 7.160624 2.101126 2.149858 11.990295 4.923608 45 H 4.092079 8.418965 10.115811 5.633202 7.122620 46 H 2.466690 5.646457 7.816747 5.652362 4.737452 47 H 5.836723 9.787231 11.651900 3.489719 8.894550 48 H 4.853128 7.554325 9.743365 3.493809 7.146757 11 12 13 14 15 11 C 0.000000 12 C 2.550171 0.000000 13 C 2.526404 2.528703 0.000000 14 C 1.532132 3.910042 3.078224 0.000000 15 C 1.507346 2.897297 3.869647 2.494743 0.000000 16 C 3.169935 3.087500 1.393712 3.847433 4.491831 17 C 3.563272 3.640964 1.394788 3.624143 4.910077 18 C 3.672311 4.403098 5.887887 4.292495 2.217587 19 C 4.449500 4.387928 2.448820 4.869690 5.831015 20 C 4.741133 4.800589 2.438317 4.686992 6.165790 21 C 4.827966 2.528701 3.453059 6.031444 5.410200 22 C 3.915614 4.544776 6.179340 4.770974 2.436471 23 C 5.074882 5.075396 2.792848 5.197504 6.527882 24 C 4.939400 5.512571 7.017702 5.350116 3.585242 25 C 5.611873 3.474238 4.080718 6.529756 6.170734 26 C 6.160196 6.690008 8.322992 6.589550 4.723164 27 C 5.220627 5.699597 7.003899 5.432921 4.123207 28 C 7.352893 7.802357 9.419594 7.673251 5.972413 29 C 6.581928 6.968470 8.271603 6.700787 5.508080 30 C 7.535389 7.924771 9.398470 7.722909 6.301663 31 C 8.916004 9.247916 10.699852 9.036612 7.718913 32 H 1.093583 2.823899 2.632929 2.150523 2.110513 33 H 2.842667 1.091709 3.461995 4.180585 2.622500 34 H 2.745289 1.089056 2.864979 4.224696 3.064816 35 H 2.166352 4.186434 3.544982 1.090457 2.752856 36 H 2.171172 4.246161 2.707798 1.092597 3.447132 37 H 2.164011 4.706115 4.020158 1.092512 2.726603 38 H 3.223659 2.422042 2.716649 3.776942 3.753358 39 H 3.747585 3.882190 2.129561 3.622451 4.934319 40 H 5.163963 5.067524 3.424234 5.653193 6.474487 41 H 5.621209 5.709386 3.422432 5.386951 7.021209 42 H 4.984972 2.864876 3.748165 6.270295 5.563614 43 H 4.950681 5.415643 7.178731 5.814479 3.496181 44 H 6.467591 4.457345 4.879104 7.253320 7.021347 45 H 6.340776 6.907877 8.604713 6.866531 4.847980 46 H 4.574291 5.054451 6.142040 4.712464 3.720497 47 H 8.289627 8.727700 10.411318 8.631497 6.867112 48 H 7.047823 7.369145 8.507094 7.052317 6.140668 16 17 18 19 20 16 C 0.000000 17 C 2.369739 0.000000 18 C 6.628177 6.794664 0.000000 19 C 1.383795 2.782817 7.989927 0.000000 20 C 2.755772 1.390606 8.133371 2.424262 0.000000 21 C 3.501855 4.149804 6.831028 4.222815 4.782543 22 C 6.652454 7.278008 1.367483 8.007494 8.547615 23 C 2.365094 2.384336 8.633441 1.386036 1.384998 24 C 7.897083 7.766946 1.475743 9.250844 9.139869 25 C 4.675666 4.177921 7.307209 5.287750 4.839999 26 C 9.120566 9.131354 2.510391 10.486208 10.498815 27 C 8.068679 7.524735 2.483284 9.375372 8.902990 28 C 10.308746 10.119020 3.780715 11.667146 11.499444 29 C 9.386692 8.689579 3.762960 10.675251 10.056298 30 C 10.429740 9.923535 4.270048 11.754848 11.301078 31 C 11.777103 11.142582 5.705492 13.087214 12.509701 32 H 2.753595 3.844928 4.310456 3.981561 4.814815 33 H 4.137852 4.472657 3.610348 5.461464 5.724979 34 H 2.925034 4.163684 4.685365 4.205466 5.162096 35 H 4.572972 3.833323 4.106317 5.595501 4.991763 36 H 3.388929 2.999705 5.355562 4.175141 3.851269 37 H 4.567060 4.626437 4.322618 5.534619 5.581396 38 H 3.998499 2.878936 4.908200 5.047561 4.192846 39 H 3.350042 1.083006 6.584166 3.865780 2.146138 40 H 2.151679 3.865178 8.645215 1.082414 3.409475 41 H 3.838789 2.163397 8.900294 3.399291 1.083093 42 H 3.401449 4.634404 7.081014 4.049432 5.147633 43 H 7.569242 8.315064 2.212030 8.913924 9.571701 44 H 5.560440 4.717439 8.034931 6.055539 5.270646 45 H 9.259411 9.533332 2.740787 10.625669 10.873626 46 H 7.290870 6.553153 2.671286 8.555293 7.922964 47 H 11.248641 11.154434 4.655571 12.614750 12.532638 48 H 9.711732 8.759872 4.630216 10.946376 10.094260 21 22 23 24 25 21 C 0.000000 22 C 6.880440 0.000000 23 C 4.791312 8.841235 0.000000 24 C 7.832981 2.538737 9.780950 0.000000 25 C 2.090367 7.712263 5.336009 8.008903 0.000000 26 C 8.954526 3.033056 11.088273 1.400285 9.207264 27 C 7.904295 3.763970 9.717524 1.400074 7.718734 28 C 9.983728 4.413374 12.185825 2.421534 10.024487 29 C 9.050176 4.947192 10.947273 2.421539 8.671491 30 C 10.028081 5.209823 12.123683 2.794503 9.782677 31 C 11.259276 6.621393 13.395065 4.229971 10.862017 32 H 4.831817 4.222213 4.843082 5.693553 5.970150 33 H 3.241258 3.837402 6.111649 4.604352 3.883718 34 H 2.645600 4.506853 5.151038 5.942332 4.135836 35 H 6.339654 4.878009 5.741855 4.912695 6.510345 36 H 6.019573 5.792540 4.342796 6.410133 6.493520 37 H 6.909686 4.659353 5.958486 5.392794 7.550865 38 H 3.706306 5.652907 5.091996 5.580851 3.187828 39 H 4.602453 7.258028 3.369882 7.385838 4.194209 40 H 4.709984 8.512754 2.161097 9.970616 6.014914 41 H 5.590016 9.417755 2.143760 9.809886 5.318077 42 H 1.080362 6.926323 4.871888 8.202522 3.149743 43 H 7.619119 1.079842 9.811075 2.943621 8.516456 44 H 3.134447 8.550948 5.899075 8.600828 1.080353 45 H 9.168764 2.745696 11.342854 2.161906 9.646279 46 H 7.218521 4.024592 8.802266 2.145925 6.915089 47 H 10.882158 5.077202 13.181910 3.404457 10.984812 48 H 9.319901 5.885607 11.088087 3.404656 8.703525 26 27 28 29 30 26 C 0.000000 27 C 2.413279 0.000000 28 C 1.385514 2.788186 0.000000 29 C 2.787917 1.385993 2.425298 0.000000 30 C 2.408261 2.408360 1.399714 1.399140 0.000000 31 C 3.720352 3.721206 2.454140 2.454734 1.435469 32 H 6.805578 6.145275 8.074466 7.523758 8.389703 33 H 5.742484 4.815099 6.815457 6.051876 6.949157 34 H 7.006310 6.348782 8.212789 7.657715 8.500798 35 H 6.209910 4.749501 7.159328 5.930135 7.040510 36 H 7.670347 6.412710 8.737219 7.650873 8.730328 37 H 6.497056 5.646119 7.609596 6.893067 7.783958 38 H 6.938277 5.169116 7.777946 6.243421 7.477503 39 H 8.778656 6.965707 9.658593 8.037935 9.330854 40 H 11.148015 10.202711 12.377693 11.529830 12.554059 41 H 11.191664 9.445643 12.119612 10.520418 11.815870 42 H 9.256042 8.439873 10.367759 9.643718 10.544882 43 H 2.930776 4.300800 4.260058 5.301862 5.285688 44 H 9.802555 8.160460 10.512328 8.993956 10.143839 45 H 1.084387 3.401755 2.131974 3.872140 3.385314 46 H 3.391631 1.083524 3.871648 2.146980 3.394200 47 H 2.147187 3.872172 1.084005 3.407069 2.156844 48 H 3.871993 2.147857 3.407040 1.084085 2.156069 31 32 33 34 35 31 C 0.000000 32 H 9.796358 0.000000 33 H 8.262992 3.316526 0.000000 34 H 9.864847 2.596626 1.778762 0.000000 35 H 8.289619 3.058484 4.274124 4.726753 0.000000 36 H 10.017419 2.494337 4.741374 4.534028 1.776116 37 H 9.102654 2.475915 4.896250 4.857293 1.774508 38 H 8.643675 4.035040 2.565737 3.477590 3.475254 39 H 10.480987 4.298301 4.507561 4.619594 3.512200 40 H 13.913118 4.513854 6.141661 4.680431 6.473206 41 H 12.960978 5.789634 6.572586 6.162522 5.545758 42 H 11.824526 4.754338 3.635803 2.542274 6.738173 43 H 6.626086 5.157974 4.668634 5.281206 5.936134 44 H 11.127780 6.907402 4.773529 5.187458 7.117936 45 H 4.584071 6.832151 5.997926 7.058802 6.645851 46 H 4.598880 5.582293 4.272578 5.815951 3.941570 47 H 2.674914 8.949979 7.729802 9.070347 8.161571 48 H 2.675614 8.054547 6.503764 8.162378 6.172419 36 37 38 39 40 36 H 0.000000 37 H 1.772698 0.000000 38 H 3.975468 4.812285 0.000000 39 H 3.136415 4.679152 2.401474 0.000000 40 H 4.986742 6.192099 6.024199 4.948115 0.000000 41 H 4.511960 6.279393 4.741118 2.495447 4.297265 42 H 6.246015 7.041653 4.522998 5.258000 4.304524 43 H 6.831561 5.626379 6.641286 8.316057 9.351702 44 H 7.180812 8.307217 3.712309 4.570304 6.813317 45 H 7.954448 6.664494 7.490936 9.291220 11.199722 46 H 5.615323 5.084500 4.212667 5.938246 9.434891 47 H 9.707681 8.498714 8.823753 10.719734 13.288094 48 H 7.917702 7.337021 6.299291 8.002833 11.858232 41 42 43 44 45 41 H 0.000000 42 H 6.045527 0.000000 43 H 10.460898 7.597034 0.000000 44 H 5.549758 4.165413 9.358093 0.000000 45 H 11.636022 9.348209 2.294992 10.323140 0.000000 46 H 8.421692 7.822790 4.766364 7.327275 4.294078 47 H 13.173071 11.219746 4.717360 11.482571 2.455746 48 H 10.455515 10.006984 6.318136 8.903003 4.956185 46 47 48 46 H 0.000000 47 H 4.955640 0.000000 48 H 2.479649 4.301688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2834151 0.0627850 0.0597267 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6254030129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5832606646 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000054 0.000036 -0.000097 Rot= 1.000000 -0.000022 0.000020 -0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2275 1743. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 814 242. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99272998 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006866 0.000010051 0.000031939 2 9 0.000012380 0.000006909 -0.000013403 3 9 0.000008156 -0.000002652 -0.000000850 4 8 0.000032428 -0.000044186 -0.000009762 5 7 -0.000033678 -0.000048463 -0.000083053 6 7 0.000007314 0.000014279 -0.000043869 7 7 0.000039848 0.000022540 0.000057235 8 7 -0.000085713 0.000033720 0.000004403 9 7 0.000009875 0.000022107 -0.000066792 10 6 0.000018763 0.000020390 -0.000026924 11 6 -0.000011054 -0.000020551 0.000012775 12 6 0.000012834 -0.000010577 0.000026052 13 6 0.000000919 -0.000016043 0.000040928 14 6 -0.000000638 0.000004130 0.000002954 15 6 -0.000002173 -0.000004350 -0.000017165 16 6 -0.000006641 0.000001529 -0.000010124 17 6 -0.000017502 -0.000009122 -0.000021216 18 6 -0.000001686 -0.000012606 0.000001866 19 6 0.000018775 -0.000005528 0.000016150 20 6 0.000019055 0.000014513 -0.000007804 21 6 0.000057427 0.000082793 0.000017932 22 6 -0.000014318 -0.000009832 -0.000004317 23 6 -0.000025260 0.000005926 0.000003153 24 6 -0.000014117 0.000019756 0.000007299 25 6 -0.000005293 -0.000047271 0.000037215 26 6 0.000006173 -0.000024175 0.000023885 27 6 0.000000920 0.000009033 -0.000013100 28 6 0.000051489 0.000002853 0.000014535 29 6 -0.000023544 0.000008593 -0.000025309 30 6 -0.000030783 0.000012404 -0.000058763 31 6 -0.000001298 -0.000038551 0.000133853 32 1 -0.000006512 0.000018353 -0.000013676 33 1 -0.000005240 -0.000004454 0.000014344 34 1 -0.000006328 -0.000009068 0.000005301 35 1 0.000003184 0.000000637 -0.000013564 36 1 0.000006093 0.000003979 0.000001663 37 1 -0.000003082 0.000004860 0.000000729 38 1 -0.000012812 0.000007553 0.000002082 39 1 -0.000010078 0.000000194 -0.000001734 40 1 -0.000003724 -0.000001244 0.000002182 41 1 -0.000000463 0.000002983 -0.000004508 42 1 0.000008638 -0.000010173 -0.000012589 43 1 0.000000683 -0.000004352 -0.000000792 44 1 0.000001266 -0.000006959 0.000010018 45 1 0.000002772 0.000001273 -0.000018506 46 1 0.000006399 0.000002972 -0.000000733 47 1 -0.000004784 -0.000003859 -0.000000876 48 1 -0.000005538 -0.000000311 0.000000933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133853 RMS 0.000025276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122826 RMS 0.000016999 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.30D-07 DEPred=-3.40D-07 R= 6.77D-01 Trust test= 6.77D-01 RLast= 8.20D-03 DXMaxT set to 2.52D-01 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00262 0.00369 0.00522 0.00674 0.00742 Eigenvalues --- 0.00970 0.01079 0.01250 0.01489 0.01596 Eigenvalues --- 0.01612 0.01711 0.01783 0.01805 0.01988 Eigenvalues --- 0.02076 0.02104 0.02152 0.02159 0.02162 Eigenvalues --- 0.02189 0.02191 0.02196 0.02206 0.02211 Eigenvalues --- 0.02219 0.02225 0.02246 0.02259 0.02278 Eigenvalues --- 0.02284 0.02293 0.02416 0.02481 0.02509 Eigenvalues --- 0.02554 0.02749 0.03369 0.03828 0.04908 Eigenvalues --- 0.05039 0.05415 0.05619 0.05686 0.05835 Eigenvalues --- 0.06216 0.06931 0.07707 0.09257 0.12704 Eigenvalues --- 0.14666 0.15820 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16022 0.16042 0.16093 0.16210 0.16950 Eigenvalues --- 0.17482 0.19103 0.20020 0.21907 0.22322 Eigenvalues --- 0.22465 0.22903 0.23258 0.23548 0.24111 Eigenvalues --- 0.24162 0.24451 0.24805 0.24916 0.24972 Eigenvalues --- 0.24999 0.25152 0.25183 0.25420 0.26810 Eigenvalues --- 0.27354 0.28248 0.28964 0.29066 0.29609 Eigenvalues --- 0.31157 0.31817 0.32849 0.33811 0.34493 Eigenvalues --- 0.34525 0.34599 0.34648 0.34975 0.35138 Eigenvalues --- 0.35341 0.35464 0.35484 0.35495 0.35567 Eigenvalues --- 0.35646 0.35726 0.35766 0.35954 0.36041 Eigenvalues --- 0.36506 0.39268 0.40315 0.41958 0.42512 Eigenvalues --- 0.43101 0.43486 0.45038 0.45867 0.46297 Eigenvalues --- 0.46773 0.47087 0.47321 0.47618 0.47731 Eigenvalues --- 0.47910 0.48200 0.48746 0.49575 0.52465 Eigenvalues --- 0.53156 0.53213 0.54884 0.56427 0.60805 Eigenvalues --- 0.62341 0.65604 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-7.57699777D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02456 0.55527 -0.28589 -0.18468 -0.12686 RFO-DIIS coefs: 0.02893 0.00567 -0.01700 Iteration 1 RMS(Cart)= 0.00113740 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29898 0.00002 -0.00018 0.00011 -0.00007 3.29891 R2 3.24300 -0.00002 0.00009 -0.00006 0.00003 3.24303 R3 2.55663 -0.00001 -0.00003 0.00000 -0.00003 2.55660 R4 2.53311 -0.00001 0.00002 -0.00002 -0.00000 2.53311 R5 2.65695 0.00000 0.00015 -0.00012 0.00004 2.65698 R6 1.83756 0.00001 0.00004 -0.00002 0.00003 1.83759 R7 2.55745 -0.00005 0.00016 -0.00017 -0.00001 2.55744 R8 2.73860 0.00003 0.00007 -0.00004 0.00003 2.73863 R9 2.53404 0.00003 -0.00011 0.00010 -0.00001 2.53403 R10 2.45053 0.00002 -0.00000 0.00003 0.00002 2.45056 R11 2.60600 0.00001 -0.00008 0.00004 -0.00004 2.60596 R12 2.49818 0.00001 -0.00001 0.00002 0.00001 2.49819 R13 2.49989 0.00000 0.00007 -0.00008 -0.00001 2.49988 R14 2.56088 0.00000 -0.00009 0.00005 -0.00004 2.56084 R15 2.19172 0.00004 -0.00004 0.00004 -0.00000 2.19172 R16 2.94528 -0.00003 0.00007 -0.00010 -0.00003 2.94525 R17 2.92703 0.00004 -0.00001 0.00003 0.00002 2.92706 R18 2.90263 0.00000 -0.00016 0.00019 0.00003 2.90267 R19 2.89531 -0.00001 0.00001 0.00002 0.00004 2.89535 R20 2.84847 -0.00001 0.00009 -0.00007 0.00002 2.84849 R21 2.06657 -0.00001 0.00009 -0.00009 -0.00000 2.06657 R22 2.06303 -0.00000 0.00000 0.00000 0.00000 2.06304 R23 2.05802 0.00001 0.00003 -0.00003 -0.00000 2.05801 R24 2.63373 -0.00003 -0.00003 0.00007 0.00004 2.63377 R25 2.63577 0.00003 -0.00010 0.00008 -0.00002 2.63574 R26 2.06066 0.00001 -0.00006 0.00005 -0.00001 2.06066 R27 2.06471 -0.00001 0.00004 -0.00005 -0.00000 2.06471 R28 2.06455 -0.00000 0.00002 -0.00002 -0.00001 2.06454 R29 2.61499 -0.00001 0.00000 -0.00003 -0.00002 2.61497 R30 2.62786 -0.00001 0.00006 -0.00004 0.00002 2.62789 R31 2.04658 -0.00001 -0.00000 0.00000 0.00000 2.04659 R32 2.58417 0.00001 0.00000 0.00001 0.00001 2.58418 R33 2.78875 -0.00000 -0.00001 0.00002 0.00001 2.78876 R34 2.61923 0.00001 0.00001 0.00002 0.00003 2.61926 R35 2.04547 0.00000 -0.00001 0.00002 0.00001 2.04547 R36 2.61727 0.00002 -0.00006 0.00004 -0.00002 2.61724 R37 2.04675 0.00000 -0.00002 0.00002 0.00000 2.04675 R38 2.04159 -0.00001 0.00004 -0.00005 -0.00000 2.04158 R39 2.04061 0.00000 -0.00001 0.00001 0.00000 2.04061 R40 2.64615 0.00002 -0.00007 0.00007 0.00000 2.64616 R41 2.64576 0.00002 -0.00007 0.00009 0.00003 2.64578 R42 2.04157 -0.00001 0.00005 -0.00005 -0.00000 2.04157 R43 2.61824 0.00001 -0.00002 -0.00000 -0.00002 2.61822 R44 2.04919 -0.00002 0.00006 -0.00006 0.00001 2.04920 R45 2.61915 -0.00001 0.00004 -0.00006 -0.00001 2.61913 R46 2.04756 -0.00001 0.00003 -0.00003 -0.00000 2.04756 R47 2.64508 0.00001 -0.00004 0.00007 0.00002 2.64510 R48 2.04847 -0.00000 0.00001 -0.00001 0.00001 2.04848 R49 2.64399 0.00002 -0.00005 0.00006 0.00001 2.64400 R50 2.04862 -0.00000 0.00001 0.00000 0.00001 2.04864 R51 2.71264 -0.00003 0.00008 -0.00009 -0.00001 2.71263 A1 1.56140 -0.00001 0.00008 -0.00007 0.00002 1.56142 A2 1.87584 -0.00001 0.00014 -0.00028 -0.00013 1.87571 A3 2.09705 0.00003 0.00018 -0.00008 0.00011 2.09716 A4 1.91070 -0.00002 -0.00011 0.00012 0.00000 1.91070 A5 2.26816 -0.00001 -0.00001 -0.00001 -0.00002 2.26814 A6 1.95312 -0.00003 0.00008 -0.00010 -0.00001 1.95311 A7 1.79177 -0.00001 0.00036 -0.00037 -0.00001 1.79176 A8 1.79100 -0.00007 0.00047 -0.00047 0.00000 1.79100 A9 1.87536 -0.00001 0.00027 -0.00031 -0.00004 1.87532 A10 1.90141 0.00003 0.00011 -0.00010 0.00001 1.90141 A11 1.92951 0.00001 0.00012 -0.00005 0.00007 1.92958 A12 1.92510 -0.00002 0.00014 -0.00016 -0.00002 1.92508 A13 1.91025 0.00000 -0.00032 0.00027 -0.00005 1.91020 A14 1.92175 -0.00001 -0.00030 0.00033 0.00003 1.92178 A15 1.94435 0.00001 -0.00007 0.00007 0.00001 1.94436 A16 1.95999 -0.00001 0.00031 -0.00029 0.00002 1.96001 A17 1.85647 -0.00001 0.00006 -0.00007 -0.00000 1.85647 A18 1.92550 -0.00000 0.00009 -0.00007 0.00001 1.92552 A19 1.89938 0.00000 -0.00020 0.00020 -0.00000 1.89938 A20 1.87460 0.00001 -0.00022 0.00018 -0.00005 1.87456 A21 1.93241 0.00006 0.00015 -0.00009 0.00007 1.93248 A22 1.89709 -0.00002 0.00012 -0.00003 0.00009 1.89718 A23 1.87833 -0.00002 -0.00019 0.00007 -0.00012 1.87821 A24 1.89903 -0.00001 -0.00007 0.00007 -0.00000 1.89903 A25 1.94849 -0.00002 -0.00006 0.00003 -0.00004 1.94845 A26 1.90774 0.00001 0.00005 -0.00005 0.00000 1.90774 A27 2.14559 -0.00004 -0.00033 0.00027 -0.00006 2.14553 A28 2.10627 0.00004 0.00022 -0.00018 0.00004 2.10631 A29 2.03131 -0.00000 0.00011 -0.00009 0.00002 2.03133 A30 1.92423 0.00001 -0.00017 0.00016 -0.00001 1.92422 A31 1.92868 -0.00000 0.00001 -0.00002 -0.00001 1.92867 A32 1.91889 -0.00001 0.00007 -0.00008 -0.00001 1.91888 A33 1.90061 -0.00000 0.00003 -0.00002 0.00001 1.90062 A34 1.89819 0.00000 0.00003 -0.00001 0.00002 1.89821 A35 1.89262 0.00000 0.00003 -0.00003 0.00000 1.89262 A36 1.98565 0.00002 -0.00007 0.00008 0.00001 1.98566 A37 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0.00018 3.13485 D26 0.01526 -0.00002 -0.00026 -0.00001 -0.00026 0.01500 D27 -3.13323 0.00000 0.00001 0.00004 0.00005 -3.13318 D28 -0.00848 0.00000 0.00006 -0.00004 0.00002 -0.00846 D29 3.13862 0.00001 0.00014 -0.00008 0.00006 3.13869 D30 -0.91467 0.00001 -0.00009 -0.00002 -0.00011 -0.91479 D31 1.25528 0.00000 0.00021 -0.00028 -0.00007 1.25521 D32 -2.98199 0.00000 0.00015 -0.00026 -0.00011 -2.98211 D33 -2.98509 -0.00001 -0.00046 0.00037 -0.00009 -2.98518 D34 -0.81514 -0.00002 -0.00016 0.00011 -0.00005 -0.81518 D35 1.23078 -0.00002 -0.00022 0.00013 -0.00009 1.23069 D36 1.18119 0.00001 0.00004 -0.00011 -0.00007 1.18112 D37 -2.93204 0.00001 0.00033 -0.00037 -0.00003 -2.93208 D38 -0.88613 0.00001 0.00027 -0.00035 -0.00008 -0.88620 D39 1.23279 0.00002 -0.00010 0.00021 0.00012 1.23290 D40 -0.85106 0.00000 -0.00030 0.00026 -0.00004 -0.85110 D41 -2.95802 0.00002 -0.00028 0.00026 -0.00001 -2.95804 D42 -2.99597 0.00001 0.00038 -0.00032 0.00006 -2.99591 D43 1.20336 -0.00001 0.00018 -0.00027 -0.00009 1.20327 D44 -0.90360 0.00001 0.00020 -0.00027 -0.00007 -0.90367 D45 -0.88593 -0.00001 -0.00013 0.00013 0.00000 -0.88592 D46 -2.96978 -0.00002 -0.00033 0.00018 -0.00015 -2.96993 D47 1.20645 -0.00001 -0.00030 0.00018 -0.00013 1.20632 D48 -3.06645 -0.00001 0.00025 0.00006 0.00031 -3.06613 D49 0.06971 -0.00001 0.00041 -0.00008 0.00033 0.07004 D50 1.15435 -0.00000 0.00004 0.00030 0.00035 1.15469 D51 -1.99269 -0.00000 0.00020 0.00017 0.00036 -1.99232 D52 -0.96458 0.00003 0.00027 0.00012 0.00039 -0.96419 D53 2.17158 0.00003 0.00042 -0.00002 0.00041 2.17198 D54 1.11837 -0.00000 0.00050 -0.00022 0.00028 1.11865 D55 -0.98358 -0.00000 0.00056 -0.00027 0.00029 -0.98330 D56 -3.07215 0.00000 0.00047 -0.00018 0.00029 -3.07186 D57 -1.07088 0.00001 0.00008 0.00016 0.00024 -1.07065 D58 3.11035 0.00001 0.00014 0.00010 0.00024 3.11059 D59 1.02178 0.00001 0.00005 0.00020 0.00025 1.02203 D60 -3.12342 -0.00001 0.00041 -0.00013 0.00028 -3.12313 D61 1.05782 -0.00001 0.00048 -0.00019 0.00029 1.05810 D62 -1.03076 -0.00000 0.00039 -0.00009 0.00030 -1.03046 D63 1.92986 -0.00001 0.00031 0.00004 0.00035 1.93020 D64 -1.22049 -0.00000 0.00014 0.00027 0.00040 -1.22009 D65 -2.17297 -0.00000 0.00052 -0.00013 0.00038 -2.17259 D66 0.95987 0.00000 0.00034 0.00009 0.00044 0.96031 D67 -0.10521 0.00000 0.00019 0.00017 0.00037 -0.10485 D68 3.02763 0.00001 0.00002 0.00040 0.00042 3.02805 D69 -0.00330 0.00000 -0.00014 0.00008 -0.00006 -0.00336 D70 3.13180 0.00000 0.00002 -0.00006 -0.00004 3.13177 D71 -3.13967 0.00000 -0.00029 0.00022 -0.00008 -3.13975 D72 -0.00457 0.00000 -0.00013 0.00008 -0.00005 -0.00462 D73 -3.13387 0.00000 -0.00011 0.00012 0.00001 -3.13386 D74 0.01541 0.00000 -0.00004 0.00005 0.00001 0.01542 D75 0.00262 0.00000 0.00003 -0.00001 0.00003 0.00265 D76 -3.13128 0.00000 0.00011 -0.00008 0.00003 -3.13125 D77 3.13824 -0.00000 0.00027 -0.00022 0.00005 3.13830 D78 -0.00172 -0.00000 0.00020 -0.00016 0.00004 -0.00168 D79 0.00301 -0.00000 0.00011 -0.00008 0.00003 0.00303 D80 -3.13695 -0.00000 0.00004 -0.00002 0.00001 -3.13694 D81 0.00070 -0.00000 0.00007 -0.00005 0.00002 0.00071 D82 -3.14094 0.00000 -0.00005 0.00005 0.00000 -3.14094 D83 3.13446 -0.00000 -0.00000 0.00002 0.00002 3.13447 D84 -0.00718 0.00000 -0.00013 0.00013 -0.00000 -0.00718 D85 0.00345 -0.00001 -0.00061 0.00054 -0.00006 0.00339 D86 -3.12361 0.00000 -0.00018 0.00030 0.00013 -3.12349 D87 3.13100 -0.00001 -0.00016 0.00001 -0.00015 3.13085 D88 0.00393 0.00000 0.00027 -0.00023 0.00004 0.00397 D89 -2.93428 0.00001 0.00115 0.00014 0.00129 -2.93299 D90 0.20920 0.00001 0.00135 -0.00005 0.00131 0.21050 D91 0.22186 0.00001 0.00069 0.00069 0.00138 0.22324 D92 -2.91784 0.00001 0.00089 0.00051 0.00140 -2.91645 D93 -3.14136 -0.00000 0.00013 -0.00013 -0.00001 -3.14136 D94 0.00065 0.00000 0.00000 0.00002 0.00002 0.00067 D95 -0.00141 -0.00000 0.00021 -0.00019 0.00001 -0.00140 D96 3.14060 -0.00000 0.00008 -0.00004 0.00004 3.14064 D97 3.13959 0.00000 -0.00022 0.00020 -0.00002 3.13957 D98 -0.00242 0.00000 -0.00009 0.00005 -0.00004 -0.00246 D99 -0.00196 0.00000 -0.00009 0.00009 -0.00000 -0.00196 D100 3.13922 -0.00000 0.00003 -0.00006 -0.00003 3.13919 D101 -3.13039 -0.00000 0.00020 -0.00012 0.00009 -3.13031 D102 0.02449 -0.00000 0.00025 -0.00010 0.00015 0.02464 D103 0.00932 0.00000 0.00000 0.00007 0.00007 0.00939 D104 -3.11898 0.00000 0.00005 0.00008 0.00013 -3.11885 D105 3.13237 0.00000 -0.00021 0.00013 -0.00007 3.13230 D106 -0.00710 0.00000 -0.00022 0.00014 -0.00008 -0.00717 D107 -0.00738 -0.00000 -0.00001 -0.00005 -0.00006 -0.00744 D108 3.13634 -0.00000 -0.00002 -0.00004 -0.00006 3.13627 D109 -0.00495 -0.00000 0.00002 -0.00005 -0.00003 -0.00498 D110 -3.14001 0.00000 -0.00001 0.00001 -0.00000 -3.14002 D111 3.12355 -0.00000 -0.00003 -0.00006 -0.00009 3.12347 D112 -0.01151 -0.00000 -0.00006 0.00000 -0.00006 -0.01157 D113 0.00112 0.00000 -0.00000 0.00001 0.00000 0.00112 D114 -3.13861 -0.00000 0.00005 -0.00002 0.00003 -3.13858 D115 3.14056 0.00000 0.00001 -0.00000 0.00001 3.14056 D116 0.00083 -0.00000 0.00006 -0.00002 0.00004 0.00087 D117 -0.00146 -0.00000 -0.00003 0.00000 -0.00003 -0.00149 D118 -3.14020 0.00000 -0.00008 0.00004 -0.00004 -3.14024 D119 3.13363 -0.00000 0.00000 -0.00006 -0.00006 3.13357 D120 -0.00512 -0.00000 -0.00004 -0.00002 -0.00006 -0.00518 D121 0.00336 0.00000 0.00002 0.00002 0.00004 0.00341 D122 -3.14108 0.00000 0.00007 -0.00002 0.00005 -3.14103 D123 -3.14009 0.00000 -0.00003 0.00004 0.00001 -3.14008 D124 -0.00134 0.00000 0.00001 0.00001 0.00002 -0.00132 Item Value Threshold Converged? Maximum Force 0.000123 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.006434 0.000006 NO RMS Displacement 0.001137 0.000004 NO Predicted change in Energy=-3.240631D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759019 -1.710097 2.594860 2 9 0 -3.549971 -0.983400 1.771061 3 9 0 -6.993006 -0.951299 -1.393569 4 8 0 -0.814836 0.232084 -1.269719 5 7 0 -2.111849 2.017485 0.700556 6 7 0 1.553851 -1.055951 0.250852 7 7 0 -1.844252 2.724657 -0.421864 8 7 0 -3.652295 3.570021 0.627782 9 7 0 8.625808 1.001599 -1.668811 10 6 0 -1.512642 -0.224465 -0.137682 11 6 0 -0.879609 -1.584705 0.284365 12 6 0 -1.360071 0.815291 1.000219 13 6 0 -2.998386 -0.432291 -0.467447 14 6 0 -0.817209 -2.561944 -0.894023 15 6 0 0.487475 -1.414096 0.895997 16 6 0 -3.943233 -0.796755 0.490114 17 6 0 -3.470599 -0.253713 -1.767649 18 6 0 2.656156 -0.987711 1.076652 19 6 0 -5.286874 -0.977124 0.212717 20 6 0 -4.810262 -0.424677 -2.099151 21 6 0 -3.196143 2.527549 1.302460 22 6 0 2.413624 -1.306324 2.384201 23 6 0 -5.696556 -0.783385 -1.097155 24 6 0 3.950657 -0.574951 0.500687 25 6 0 -2.794896 3.643305 -0.419068 26 6 0 5.148489 -0.719327 1.211430 27 6 0 3.986045 -0.023410 -0.785701 28 6 0 6.352807 -0.313767 0.659385 29 6 0 5.185297 0.383640 -1.348783 30 6 0 6.374453 0.241187 -0.625446 31 6 0 7.619896 0.661359 -1.202408 32 1 0 -1.533003 -2.002699 1.055257 33 1 0 -0.304873 1.077602 1.098118 34 1 0 -1.724235 0.427142 1.950357 35 1 0 -0.155508 -2.175755 -1.669974 36 1 0 -1.812144 -2.712017 -1.319870 37 1 0 -0.436315 -3.528721 -0.556625 38 1 0 -1.006963 1.180207 -1.368354 39 1 0 -2.756304 0.020223 -2.534229 40 1 0 -5.984464 -1.256595 0.991748 41 1 0 -5.164672 -0.283630 -3.112853 42 1 0 -3.604462 2.117340 2.214701 43 1 0 3.098052 -1.313834 3.219404 44 1 0 -2.864318 4.390180 -1.196576 45 1 0 5.149527 -1.163102 2.200858 46 1 0 3.059437 0.083421 -1.337069 47 1 0 7.276115 -0.430178 1.215288 48 1 0 5.204843 0.812448 -2.344271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446811 0.000000 3 F 8.750842 4.676580 0.000000 4 O 4.602614 4.266697 6.291703 0.000000 5 N 5.071995 3.495638 6.084795 2.958358 0.000000 6 N 2.560086 5.325908 8.704242 3.095455 4.804747 7 N 5.961936 4.633366 6.400511 2.826920 1.353340 8 N 7.156028 4.695871 5.973989 4.774255 2.188296 9 N 9.349789 12.807128 15.742837 9.480358 11.042789 10 C 3.851537 2.893093 5.669209 1.406015 2.467393 11 C 2.835351 3.114910 6.371051 2.391671 3.829804 12 C 3.662104 2.936861 6.370324 2.406249 1.449220 13 C 5.012844 2.370419 4.133287 2.419282 2.855098 14 C 3.922046 4.130673 6.401890 2.819174 5.018958 15 C 1.745706 4.153578 7.836702 3.015999 4.309342 16 C 5.232144 1.352892 3.587933 3.733951 3.364253 17 C 6.248376 3.614029 3.610251 2.745362 3.618919 18 C 2.534942 6.244857 9.960404 4.363616 5.648586 19 C 6.539471 2.333518 2.343439 4.864044 4.391634 20 C 7.396143 4.108411 2.353625 4.133125 4.591725 21 C 5.938960 3.559712 5.812670 4.189975 1.340950 22 C 1.716137 6.003723 10.143090 5.112806 5.861934 23 C 7.494279 3.588104 1.340462 4.989203 4.891499 24 C 3.982546 7.618406 11.112768 5.147385 6.596564 25 C 7.097393 5.174283 6.299537 4.034932 2.088876 26 C 4.707755 8.720443 12.419973 6.528593 7.775837 27 C 4.968581 8.015619 11.034946 4.831977 6.599888 28 C 6.081633 9.987454 13.517832 7.442748 8.779911 29 C 6.287129 9.375880 12.251332 6.002567 7.753552 30 C 6.760990 10.282852 13.442508 7.218106 8.771023 31 C 8.192355 11.675302 14.702861 8.445917 10.008357 32 H 2.776574 2.370549 6.075674 3.303866 4.077101 33 H 3.338169 3.902723 7.419978 2.565466 2.075234 34 H 3.339120 2.314106 6.390766 3.351708 2.059475 35 H 4.386571 4.978434 6.951767 2.528360 5.199033 36 H 4.789555 3.944871 5.472375 3.108837 5.151711 37 H 3.829893 4.646679 7.094630 3.846483 5.928601 38 H 5.213408 4.583013 6.354263 0.972409 2.490421 39 H 6.454383 4.491401 4.493841 2.326622 3.855932 40 H 6.946237 2.570743 2.607700 5.835705 5.079522 41 H 8.348828 5.191296 2.597022 4.752282 5.399718 42 H 5.816680 3.132791 5.823950 4.845347 2.128497 43 H 2.453193 6.811982 11.101369 6.152461 6.677226 44 H 8.044684 6.176759 6.753982 4.636323 3.129697 45 H 4.441959 8.711962 12.665144 7.040246 8.068123 46 H 4.895783 7.381250 10.105714 3.877709 5.885127 47 H 6.783358 10.854449 14.515010 8.489837 9.715445 48 H 7.107995 9.839095 12.361317 6.142313 8.016050 6 7 8 9 10 6 N 0.000000 7 N 5.127635 0.000000 8 N 6.974643 2.255087 0.000000 9 N 7.611254 10.683911 12.752370 0.000000 10 C 3.200891 2.981282 4.422915 10.326459 0.000000 11 C 2.490468 4.472124 5.863184 10.042749 1.558559 12 C 3.543168 2.429492 3.602990 10.338095 1.548932 13 C 4.650566 3.361610 4.200670 11.773750 1.536024 14 C 3.033261 5.406098 6.924926 10.122731 2.553328 15 C 1.296780 4.929806 6.484679 8.868274 2.546407 16 C 5.508390 4.199734 4.378622 12.879279 2.574765 17 C 5.473849 3.650593 4.515755 12.161769 2.547791 18 C 1.379014 6.023363 7.795574 6.865250 4.408632 19 C 6.841285 5.094853 4.849810 14.178089 3.864466 20 C 6.813438 4.639914 4.973395 13.518410 3.842101 21 C 6.042333 2.199945 1.322881 12.284767 3.532954 22 C 2.313672 6.500178 7.978667 7.768181 4.790186 23 C 7.379689 5.253820 5.109457 14.444482 4.328754 24 C 2.457328 6.731975 8.660360 5.389737 5.511624 25 C 6.437654 1.321986 1.355138 11.788679 4.084483 26 C 3.735967 7.964113 9.807801 4.832092 6.814372 27 C 2.838336 6.455742 8.558909 4.833004 5.540389 28 C 4.873163 8.808683 10.732515 3.509589 7.906237 29 C 4.221215 7.466866 9.600149 3.510186 6.833663 30 C 5.068400 8.588142 10.638957 2.595271 7.915872 31 C 6.469778 9.717846 11.784405 1.159807 9.236968 32 H 3.327472 4.962525 5.977403 10.938363 2.141409 33 H 2.953771 2.718975 4.199834 9.349798 2.163629 34 H 3.979162 3.304605 3.917181 10.979607 2.197560 35 H 2.804539 5.331385 7.107823 9.338474 2.827943 36 H 4.066896 5.510432 6.829605 11.084383 2.770412 37 H 3.275266 6.411332 7.882733 10.192292 3.500300 38 H 3.765634 1.995550 4.085775 9.639111 1.934779 39 H 5.243306 3.550759 4.837580 11.457073 2.711089 40 H 7.577294 5.915237 5.372867 15.021254 4.726320 41 H 7.553115 5.226510 5.579450 13.925316 4.710888 42 H 6.366684 3.227793 2.151948 12.880452 3.923451 43 H 3.356093 7.348102 8.725579 7.733819 5.806484 44 H 7.160698 2.101114 2.149849 11.988682 4.923742 45 H 4.091808 8.420586 10.116773 5.634252 7.122802 46 H 2.467073 5.644457 7.814370 5.651335 4.736796 47 H 5.836612 9.788480 11.652335 3.491373 8.894667 48 H 4.853382 7.552610 9.740955 3.492138 7.146246 11 12 13 14 15 11 C 0.000000 12 C 2.550151 0.000000 13 C 2.526360 2.528752 0.000000 14 C 1.532151 3.910060 3.078136 0.000000 15 C 1.507356 2.897319 3.869645 2.494780 0.000000 16 C 3.170014 3.087334 1.393733 3.847565 4.491885 17 C 3.563078 3.641180 1.394775 3.623759 4.909975 18 C 3.672296 4.403037 5.887833 4.292555 2.217570 19 C 4.449525 4.387790 2.448804 4.869746 5.831031 20 C 4.740975 4.800774 2.438320 4.686653 6.165702 21 C 4.828403 2.528703 3.454321 6.032147 5.410252 22 C 3.915634 4.545044 6.179457 4.770913 2.436476 23 C 5.074809 5.075416 2.792834 5.197361 6.527840 24 C 4.939420 5.512362 7.017609 5.350318 3.585257 25 C 5.612061 3.474300 4.080960 6.530079 6.170953 26 C 6.160056 6.690367 8.323016 6.589212 4.723055 27 C 5.220849 5.698586 7.003624 5.433887 4.123361 28 C 7.352806 7.802527 9.419587 7.673102 5.972338 29 C 6.582145 6.967494 8.271346 6.701741 5.508214 30 C 7.535453 7.924345 9.398333 7.723321 6.301687 31 C 8.916102 9.247435 10.699727 9.037119 7.718953 32 H 1.093581 2.823828 2.632899 2.150537 2.110486 33 H 2.842604 1.091711 3.462050 4.180599 2.622447 34 H 2.745260 1.089053 2.864937 4.224669 3.064881 35 H 2.166357 4.186557 3.545094 1.090453 2.752773 36 H 2.171180 4.246067 2.707571 1.092595 3.447161 37 H 2.164018 4.706116 4.019955 1.092509 2.726745 38 H 3.223730 2.422393 2.716164 3.776862 3.753804 39 H 3.747299 3.882516 2.129544 3.621871 4.934149 40 H 5.164068 5.067327 3.424236 5.653371 6.474564 41 H 5.621001 5.709640 3.422436 5.386498 7.021083 42 H 4.985595 2.864889 3.749916 6.271255 5.563630 43 H 4.950718 5.415977 7.178896 5.814406 3.496195 44 H 6.467727 4.457409 4.879122 7.253566 7.021610 45 H 6.340439 6.908721 8.604790 6.865638 4.847719 46 H 4.574688 5.052782 6.141614 4.714088 3.720770 47 H 8.289474 8.728181 10.411387 8.631078 6.866998 48 H 7.048164 7.367748 8.506750 7.053711 6.140879 16 17 18 19 20 16 C 0.000000 17 C 2.369761 0.000000 18 C 6.628154 6.794551 0.000000 19 C 1.383782 2.782809 7.989882 0.000000 20 C 2.755807 1.390618 8.133273 2.424271 0.000000 21 C 3.502720 4.151664 6.830626 4.223912 4.784556 22 C 6.652583 7.278044 1.367488 8.007583 8.547647 23 C 2.365109 2.384324 8.633365 1.386051 1.384986 24 C 7.897013 7.766826 1.475750 9.250765 9.139773 25 C 4.675406 4.178755 7.307356 5.287483 4.840749 26 C 9.120620 9.131286 2.510362 10.486214 10.498737 27 C 8.068408 7.524546 2.483312 9.375149 8.902874 28 C 10.308752 10.118963 3.780680 11.667121 11.499388 29 C 9.386422 8.689430 3.762962 10.675032 10.056223 30 C 10.429595 9.923437 4.270019 11.754716 11.301019 31 C 11.776955 11.142528 5.705459 13.087089 12.509694 32 H 2.753706 3.844740 4.310420 3.981610 4.814651 33 H 4.137699 4.472901 3.610218 5.461334 5.725199 34 H 2.924754 4.163763 4.685403 4.205206 5.162138 35 H 4.573235 3.833225 4.106197 5.595726 4.991713 36 H 3.389072 2.999039 5.355582 4.175215 3.850703 37 H 4.567031 4.625920 4.322928 5.534478 5.580849 38 H 3.997994 2.878378 4.908805 5.046929 4.192230 39 H 3.350060 1.083007 6.584005 3.865772 2.146152 40 H 2.151677 3.865173 8.645220 1.082417 3.409471 41 H 3.838826 2.163413 8.900171 3.399306 1.083095 42 H 3.403075 4.636693 7.080384 4.051439 5.150254 43 H 7.569418 8.315150 2.212016 8.914063 9.571784 44 H 5.559970 4.717991 8.035230 6.054984 5.271070 45 H 9.259543 9.533237 2.740711 10.625711 10.873487 46 H 7.290452 6.552895 2.671330 8.554969 7.922821 47 H 11.248734 11.154412 4.655543 12.614792 12.532599 48 H 9.711362 8.759708 4.630236 10.946089 10.094200 21 22 23 24 25 21 C 0.000000 22 C 6.880278 0.000000 23 C 4.792964 8.841285 0.000000 24 C 7.832311 2.538701 9.780862 0.000000 25 C 2.090351 7.712705 5.336199 8.008878 0.000000 26 C 8.954517 3.033059 11.088222 1.400286 9.208064 27 C 7.902634 3.763862 9.717372 1.400087 7.717537 28 C 9.983440 4.413312 12.185775 2.421513 10.025066 29 C 9.048423 4.947051 10.947145 2.421522 8.670252 30 C 10.026993 5.209696 12.123594 2.794467 9.782329 31 C 11.258051 6.621239 13.395008 4.229930 10.861561 32 H 4.832214 4.222191 4.843013 5.693553 5.970207 33 H 3.240917 3.837622 6.111689 4.604063 3.883928 34 H 2.645372 4.507217 5.150926 5.942233 4.135721 35 H 6.340496 4.877775 5.741953 4.912732 6.510959 36 H 6.020392 5.792515 4.342566 6.410254 6.493640 37 H 6.910228 4.659363 5.958118 5.393347 7.551144 38 H 3.706898 5.653753 5.091318 5.581389 3.188213 39 H 4.604382 7.258019 3.369874 7.385681 4.195488 40 H 4.710735 8.512890 2.161095 9.970578 6.014380 41 H 5.592212 9.417754 2.143758 9.809780 5.319130 42 H 1.080360 6.925862 4.874367 8.201592 3.149714 43 H 7.618910 1.079843 9.811176 2.943519 8.516956 44 H 3.134435 8.551538 5.898918 8.600995 1.080352 45 H 9.169418 2.745777 11.342777 2.161895 9.647767 46 H 7.216174 4.024465 8.802064 2.145943 6.912939 47 H 10.882276 5.077185 13.181894 3.404450 10.985884 48 H 9.317552 5.885452 11.087943 3.404650 8.701493 26 27 28 29 30 26 C 0.000000 27 C 2.413319 0.000000 28 C 1.385501 2.788215 0.000000 29 C 2.787934 1.385986 2.425324 0.000000 30 C 2.408254 2.408358 1.399726 1.399144 0.000000 31 C 3.720317 3.721213 2.454111 2.454756 1.435464 32 H 6.805423 6.145454 8.074355 7.523934 8.389735 33 H 5.742905 4.813832 6.815651 6.050692 6.948645 34 H 7.006764 6.347937 8.213048 7.656882 8.500476 35 H 6.209352 4.750472 7.158986 5.931093 7.040813 36 H 7.669987 6.413497 8.737018 7.651673 8.730637 37 H 6.496826 5.647738 7.609651 6.894679 7.784826 38 H 6.939244 5.168976 7.778812 6.243316 7.477900 39 H 8.778533 6.965524 9.658500 8.037809 9.330756 40 H 11.148075 10.202506 12.377708 11.529615 12.553944 41 H 11.191540 9.445580 12.119531 10.520411 11.815839 42 H 9.255668 8.438069 10.367087 9.641784 10.543488 43 H 2.930817 4.300533 4.259960 5.301541 5.285429 44 H 9.803603 8.159416 10.513188 8.992877 10.143729 45 H 1.084392 3.401782 2.131992 3.872162 3.385331 46 H 3.391664 1.083522 3.871676 2.146986 3.394205 47 H 2.147187 3.872206 1.084010 3.407093 2.156856 48 H 3.872018 2.147852 3.407072 1.084092 2.156082 31 32 33 34 35 31 C 0.000000 32 H 9.796419 0.000000 33 H 8.262423 3.316383 0.000000 34 H 9.864460 2.596518 1.778763 0.000000 35 H 8.290039 3.058484 4.274223 4.726814 0.000000 36 H 10.017826 2.494450 4.741281 4.533920 1.776117 37 H 9.103645 2.475809 4.896291 4.857216 1.774518 38 H 8.644041 4.035034 2.566505 3.477849 3.475403 39 H 10.480951 4.298033 4.507939 4.619769 3.511893 40 H 13.912997 4.514002 6.141462 4.680113 6.473511 41 H 12.961018 5.789418 6.572890 6.162622 5.545608 42 H 11.822974 4.754995 3.635258 2.542027 6.739187 43 H 6.625774 5.157978 4.668910 5.281660 5.935872 44 H 11.127573 6.907391 4.773840 5.187354 7.118515 45 H 4.584060 6.831803 5.998939 7.059761 6.644712 46 H 4.598905 5.582618 4.270494 5.814537 3.943422 47 H 2.674864 8.949804 7.730363 9.070922 8.160931 48 H 2.675661 8.054838 6.502101 8.161153 6.173928 36 37 38 39 40 36 H 0.000000 37 H 1.772697 0.000000 38 H 3.974930 4.812332 0.000000 39 H 3.135480 4.678489 2.401045 0.000000 40 H 4.986992 6.192090 6.023587 4.948110 0.000000 41 H 4.511241 6.278716 4.740531 2.495470 4.297263 42 H 6.247262 7.042401 4.523660 5.260191 4.306212 43 H 6.831541 5.626355 6.642207 8.316098 9.351889 44 H 7.180771 8.307450 3.712573 4.571379 6.812498 45 H 7.953586 6.663445 7.492179 9.291042 11.199841 46 H 5.616678 5.086938 4.211833 5.938016 9.434574 47 H 9.707228 8.498366 8.824848 10.719663 13.288186 48 H 7.918924 7.339215 6.298745 8.002722 11.857932 41 42 43 44 45 41 H 0.000000 42 H 6.048285 0.000000 43 H 10.460947 7.596452 0.000000 44 H 5.550517 4.165383 9.358767 0.000000 45 H 11.635794 9.348466 2.295365 10.324883 0.000000 46 H 8.421646 7.820451 4.766052 7.325216 4.294091 47 H 13.172983 11.219431 4.717365 11.483959 2.455790 48 H 10.455570 10.004540 6.317762 8.901052 4.956214 46 47 48 46 H 0.000000 47 H 4.955671 0.000000 48 H 2.479657 4.301715 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833550 0.0627903 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6041687470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5620288822 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000009 0.000109 -0.000045 Rot= 1.000000 0.000007 0.000001 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2833 1659. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273016 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000016586 -0.000002728 0.000043732 2 9 0.000011035 0.000002354 -0.000006625 3 9 0.000006960 -0.000002066 -0.000003191 4 8 -0.000003545 -0.000029341 -0.000007063 5 7 -0.000002734 -0.000025203 -0.000058174 6 7 0.000002414 0.000002990 -0.000051194 7 7 0.000017747 -0.000006082 0.000039292 8 7 -0.000083937 0.000049272 0.000017587 9 7 0.000059938 0.000004428 0.000013237 10 6 0.000019396 0.000022981 -0.000029350 11 6 -0.000006144 -0.000025198 0.000016659 12 6 0.000009912 -0.000010061 0.000024338 13 6 0.000005774 -0.000010138 0.000061727 14 6 0.000000603 0.000011706 0.000013661 15 6 -0.000002038 0.000011638 -0.000035071 16 6 0.000001605 0.000008892 -0.000031512 17 6 -0.000020041 -0.000008570 -0.000024273 18 6 0.000012005 -0.000011134 0.000010299 19 6 0.000006989 -0.000007131 0.000010235 20 6 0.000028134 0.000017682 -0.000010866 21 6 0.000028253 0.000052694 -0.000004660 22 6 -0.000024163 -0.000002982 -0.000010259 23 6 -0.000025815 0.000000616 0.000017161 24 6 -0.000020363 0.000018794 0.000005486 25 6 0.000013362 -0.000039439 0.000029616 26 6 -0.000006158 -0.000028892 0.000029927 27 6 0.000006465 -0.000003466 0.000009342 28 6 0.000043284 0.000009647 -0.000001200 29 6 -0.000011054 0.000023057 -0.000048141 30 6 0.000024698 -0.000018664 0.000053155 31 6 -0.000100125 0.000003076 -0.000042917 32 1 -0.000012380 0.000016506 -0.000014403 33 1 -0.000006924 -0.000001251 0.000008159 34 1 0.000002091 -0.000011552 0.000007291 35 1 0.000003938 0.000000949 -0.000015719 36 1 0.000006367 0.000002444 0.000001525 37 1 -0.000000558 0.000003626 0.000000167 38 1 0.000003795 0.000001434 0.000007226 39 1 -0.000009435 0.000000886 -0.000004030 40 1 -0.000001688 -0.000000619 0.000001592 41 1 0.000000390 0.000002874 -0.000002970 42 1 0.000012594 -0.000015645 -0.000011997 43 1 -0.000002902 -0.000004784 0.000000546 44 1 0.000000769 -0.000004525 0.000010488 45 1 0.000001621 0.000002523 -0.000019629 46 1 0.000004080 0.000003856 -0.000002467 47 1 -0.000007994 -0.000003481 -0.000001739 48 1 -0.000002808 -0.000001973 0.000005004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100125 RMS 0.000022433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086412 RMS 0.000014106 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.76D-07 DEPred=-3.24D-07 R= 5.43D-01 Trust test= 5.43D-01 RLast= 5.39D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00192 0.00352 0.00523 0.00675 0.00744 Eigenvalues --- 0.00968 0.01087 0.01249 0.01497 0.01580 Eigenvalues --- 0.01615 0.01725 0.01778 0.01815 0.02008 Eigenvalues --- 0.02091 0.02104 0.02154 0.02160 0.02178 Eigenvalues --- 0.02189 0.02191 0.02204 0.02210 0.02215 Eigenvalues --- 0.02219 0.02245 0.02252 0.02278 0.02281 Eigenvalues --- 0.02291 0.02403 0.02445 0.02501 0.02550 Eigenvalues --- 0.02702 0.02769 0.03809 0.04901 0.05036 Eigenvalues --- 0.05414 0.05619 0.05685 0.05847 0.06108 Eigenvalues --- 0.06588 0.07419 0.07890 0.09262 0.12735 Eigenvalues --- 0.14749 0.15886 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16005 Eigenvalues --- 0.16027 0.16067 0.16163 0.16183 0.17002 Eigenvalues --- 0.17469 0.19071 0.20201 0.22004 0.22325 Eigenvalues --- 0.22590 0.22932 0.23261 0.23556 0.24124 Eigenvalues --- 0.24166 0.24465 0.24889 0.24960 0.24999 Eigenvalues --- 0.25126 0.25160 0.25362 0.25762 0.26707 Eigenvalues --- 0.27381 0.28311 0.28901 0.29063 0.29614 Eigenvalues --- 0.31320 0.31928 0.32958 0.33537 0.34491 Eigenvalues --- 0.34531 0.34572 0.34626 0.34905 0.35183 Eigenvalues --- 0.35342 0.35473 0.35490 0.35552 0.35629 Eigenvalues --- 0.35639 0.35722 0.35802 0.35967 0.36042 Eigenvalues --- 0.36391 0.39294 0.40285 0.41959 0.42541 Eigenvalues --- 0.43105 0.43558 0.44794 0.45934 0.46268 Eigenvalues --- 0.46754 0.47059 0.47617 0.47704 0.47872 Eigenvalues --- 0.48190 0.48207 0.48868 0.49596 0.52701 Eigenvalues --- 0.53164 0.53432 0.54911 0.56279 0.60539 Eigenvalues --- 0.61701 0.65417 1.28791 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.34611957D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83347 0.31811 0.09487 -0.12453 -0.07986 RFO-DIIS coefs: -0.05269 0.01273 -0.00027 -0.00185 Iteration 1 RMS(Cart)= 0.00063500 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29891 0.00003 -0.00006 0.00009 0.00003 3.29894 R2 3.24303 -0.00002 0.00006 -0.00008 -0.00002 3.24301 R3 2.55660 -0.00000 0.00001 -0.00001 -0.00001 2.55659 R4 2.53311 -0.00001 -0.00002 0.00001 -0.00002 2.53309 R5 2.65698 -0.00001 0.00003 -0.00004 -0.00001 2.65698 R6 1.83759 -0.00000 0.00002 -0.00001 0.00001 1.83759 R7 2.55744 -0.00006 0.00007 -0.00012 -0.00005 2.55739 R8 2.73863 0.00002 0.00000 0.00002 0.00002 2.73865 R9 2.53403 0.00002 -0.00002 0.00005 0.00002 2.53405 R10 2.45056 0.00002 -0.00002 0.00004 0.00002 2.45057 R11 2.60596 0.00002 -0.00004 0.00005 0.00000 2.60596 R12 2.49819 0.00001 -0.00000 0.00002 0.00001 2.49820 R13 2.49988 0.00001 -0.00000 0.00000 -0.00000 2.49988 R14 2.56084 0.00002 -0.00005 0.00005 0.00000 2.56084 R15 2.19172 0.00005 -0.00002 0.00004 0.00001 2.19173 R16 2.94525 -0.00002 0.00006 -0.00010 -0.00004 2.94521 R17 2.92706 0.00002 -0.00002 0.00006 0.00004 2.92710 R18 2.90267 -0.00001 -0.00005 0.00007 0.00002 2.90269 R19 2.89535 -0.00002 0.00002 -0.00002 -0.00000 2.89534 R20 2.84849 -0.00001 0.00003 -0.00005 -0.00001 2.84848 R21 2.06657 -0.00001 0.00004 -0.00005 -0.00002 2.06655 R22 2.06304 -0.00001 0.00001 -0.00001 -0.00000 2.06303 R23 2.05801 0.00001 0.00001 -0.00001 0.00000 2.05802 R24 2.63377 -0.00003 -0.00000 -0.00001 -0.00001 2.63377 R25 2.63574 0.00003 -0.00004 0.00007 0.00002 2.63577 R26 2.06066 0.00001 -0.00003 0.00004 0.00001 2.06067 R27 2.06471 -0.00001 0.00002 -0.00003 -0.00001 2.06469 R28 2.06454 -0.00000 0.00001 -0.00001 -0.00001 2.06454 R29 2.61497 -0.00000 -0.00001 -0.00001 -0.00002 2.61495 R30 2.62789 -0.00002 0.00002 -0.00003 -0.00001 2.62788 R31 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58418 0.00000 -0.00000 0.00001 0.00000 2.58418 R33 2.78876 -0.00001 0.00000 -0.00000 -0.00000 2.78876 R34 2.61926 0.00001 0.00001 0.00001 0.00002 2.61928 R35 2.04547 0.00000 -0.00001 0.00001 0.00001 2.04548 R36 2.61724 0.00002 -0.00003 0.00004 0.00002 2.61726 R37 2.04675 0.00000 -0.00001 0.00001 0.00001 2.04676 R38 2.04158 -0.00001 0.00002 -0.00004 -0.00002 2.04157 R39 2.04061 -0.00000 -0.00000 0.00000 0.00000 2.04061 R40 2.64616 0.00002 -0.00004 0.00006 0.00002 2.64618 R41 2.64578 0.00000 -0.00002 0.00005 0.00002 2.64580 R42 2.04157 -0.00001 0.00002 -0.00003 -0.00001 2.04156 R43 2.61822 0.00002 -0.00002 0.00002 0.00001 2.61822 R44 2.04920 -0.00002 0.00004 -0.00006 -0.00002 2.04919 R45 2.61913 -0.00001 0.00001 -0.00003 -0.00002 2.61912 R46 2.04756 -0.00000 0.00001 -0.00002 -0.00001 2.04755 R47 2.64510 0.00001 -0.00002 0.00004 0.00002 2.64512 R48 2.04848 -0.00001 0.00001 -0.00001 -0.00000 2.04848 R49 2.64400 0.00002 -0.00003 0.00005 0.00002 2.64402 R50 2.04864 -0.00001 0.00001 -0.00001 0.00000 2.04864 R51 2.71263 -0.00002 0.00004 -0.00007 -0.00003 2.71260 A1 1.56142 -0.00001 0.00003 -0.00005 -0.00002 1.56140 A2 1.87571 -0.00000 0.00006 -0.00014 -0.00008 1.87564 A3 2.09716 0.00002 0.00006 0.00001 0.00007 2.09723 A4 1.91070 -0.00001 -0.00004 0.00003 -0.00001 1.91069 A5 2.26814 -0.00000 0.00000 0.00000 0.00000 2.26815 A6 1.95311 -0.00003 0.00006 -0.00011 -0.00005 1.95306 A7 1.79176 -0.00001 0.00014 -0.00019 -0.00005 1.79171 A8 1.79100 -0.00007 0.00022 -0.00033 -0.00012 1.79088 A9 1.87532 -0.00001 0.00010 -0.00013 -0.00003 1.87529 A10 1.90141 0.00003 -0.00001 0.00012 0.00011 1.90153 A11 1.92958 0.00000 0.00004 0.00003 0.00007 1.92965 A12 1.92508 -0.00002 0.00008 -0.00020 -0.00012 1.92496 A13 1.91020 0.00000 -0.00010 0.00004 -0.00006 1.91013 A14 1.92178 -0.00000 -0.00011 0.00013 0.00002 1.92180 A15 1.94436 0.00002 -0.00004 0.00009 0.00004 1.94440 A16 1.96001 -0.00001 0.00011 -0.00016 -0.00005 1.95997 A17 1.85647 -0.00001 0.00005 -0.00012 -0.00007 1.85639 A18 1.92552 -0.00001 0.00003 -0.00004 -0.00001 1.92551 A19 1.89938 0.00000 -0.00005 0.00009 0.00004 1.89942 A20 1.87456 0.00001 -0.00010 0.00015 0.00005 1.87461 A21 1.93248 0.00003 0.00003 0.00004 0.00007 1.93255 A22 1.89718 -0.00001 0.00007 -0.00004 0.00003 1.89722 A23 1.87821 -0.00001 -0.00007 0.00003 -0.00004 1.87817 A24 1.89903 0.00000 -0.00005 0.00007 0.00002 1.89906 A25 1.94845 -0.00002 -0.00002 -0.00004 -0.00006 1.94839 A26 1.90774 0.00000 0.00004 -0.00007 -0.00003 1.90771 A27 2.14553 -0.00002 -0.00010 0.00007 -0.00003 2.14551 A28 2.10631 0.00003 0.00006 -0.00002 0.00004 2.10635 A29 2.03133 -0.00000 0.00004 -0.00005 -0.00001 2.03132 A30 1.92422 0.00001 -0.00011 0.00014 0.00003 1.92425 A31 1.92867 -0.00000 0.00001 -0.00002 -0.00001 1.92866 A32 1.91888 -0.00001 0.00004 -0.00007 -0.00003 1.91885 A33 1.90062 -0.00000 0.00003 -0.00003 -0.00000 1.90062 A34 1.89821 -0.00000 0.00002 -0.00001 0.00001 1.89822 A35 1.89262 0.00000 0.00002 -0.00002 -0.00000 1.89262 A36 1.98566 0.00002 -0.00004 0.00007 0.00003 1.98569 A37 2.11386 -0.00002 0.00004 -0.00006 -0.00002 2.11384 A38 2.18364 0.00000 -0.00000 -0.00001 -0.00001 2.18362 A39 2.08234 -0.00003 -0.00002 -0.00000 -0.00002 2.08232 A40 2.04212 0.00001 0.00006 -0.00005 0.00001 2.04213 A41 2.15870 0.00002 -0.00004 0.00006 0.00002 2.15872 A42 2.13250 -0.00000 -0.00002 0.00002 0.00000 2.13251 A43 2.05886 0.00001 -0.00004 0.00005 0.00001 2.05888 A44 2.09179 -0.00001 0.00005 -0.00007 -0.00001 2.09178 A45 2.00346 0.00001 -0.00000 0.00003 0.00003 2.00348 A46 2.07293 -0.00001 -0.00000 0.00001 0.00001 2.07294 A47 2.20672 -0.00000 0.00001 -0.00004 -0.00004 2.20668 A48 2.04680 -0.00001 0.00002 -0.00003 -0.00000 2.04679 A49 2.11199 0.00000 0.00000 0.00001 0.00001 2.11200 A50 2.12440 0.00000 -0.00003 0.00002 -0.00001 2.12439 A51 2.06674 -0.00000 0.00001 -0.00001 -0.00000 2.06674 A52 2.12038 -0.00000 0.00001 -0.00002 -0.00000 2.12038 A53 2.09607 0.00000 -0.00002 0.00002 0.00000 2.09607 A54 1.92799 0.00005 -0.00010 0.00018 0.00008 1.92807 A55 2.14147 -0.00004 0.00011 -0.00018 -0.00007 2.14140 A56 2.21371 -0.00000 -0.00001 -0.00000 -0.00001 2.21370 A57 1.92110 0.00002 -0.00005 0.00006 0.00001 1.92111 A58 2.11124 -0.00001 0.00008 -0.00007 0.00001 2.11125 A59 2.25075 -0.00000 -0.00003 0.00001 -0.00002 2.25073 A60 2.06842 0.00001 -0.00001 0.00002 0.00000 2.06842 A61 2.08447 -0.00000 0.00002 -0.00002 0.00000 2.08448 A62 2.13030 -0.00000 -0.00001 0.00000 -0.00001 2.13029 A63 2.12166 0.00001 0.00001 -0.00002 -0.00002 2.12164 A64 2.08397 -0.00001 -0.00001 -0.00000 -0.00001 2.08396 A65 2.07756 0.00001 0.00000 0.00002 0.00003 2.07758 A66 2.00318 0.00004 -0.00021 0.00032 0.00010 2.00328 A67 2.12362 -0.00002 0.00011 -0.00017 -0.00006 2.12355 A68 2.15638 -0.00002 0.00011 -0.00014 -0.00004 2.15634 A69 2.10730 -0.00001 -0.00000 -0.00002 -0.00002 2.10729 A70 2.10149 0.00000 -0.00004 0.00004 -0.00000 2.10149 A71 2.07431 0.00000 0.00004 -0.00002 0.00002 2.07433 A72 2.10696 0.00001 -0.00004 0.00004 0.00000 2.10696 A73 2.07689 -0.00000 -0.00004 0.00005 0.00001 2.07690 A74 2.09933 -0.00001 0.00008 -0.00009 -0.00001 2.09932 A75 2.08890 -0.00001 0.00004 -0.00007 -0.00003 2.08887 A76 2.09972 0.00000 0.00003 -0.00002 0.00000 2.09972 A77 2.09455 0.00001 -0.00007 0.00009 0.00002 2.09457 A78 2.08917 -0.00002 0.00006 -0.00010 -0.00004 2.08914 A79 2.09998 0.00001 0.00000 0.00001 0.00001 2.09999 A80 2.09403 0.00001 -0.00006 0.00009 0.00003 2.09405 A81 2.09644 0.00002 -0.00007 0.00012 0.00005 2.09649 A82 2.09256 0.00001 0.00004 -0.00005 -0.00002 2.09254 A83 2.09418 -0.00003 0.00004 -0.00007 -0.00003 2.09414 A84 3.14210 -0.00009 -0.00058 -0.00046 -0.00103 3.14107 A85 3.14091 -0.00000 -0.00007 0.00015 0.00009 3.14099 D1 0.00689 -0.00000 0.00004 -0.00015 -0.00011 0.00678 D2 3.14070 -0.00000 -0.00001 -0.00007 -0.00008 3.14062 D3 -0.00550 0.00000 0.00007 0.00001 0.00008 -0.00542 D4 3.12275 0.00000 -0.00004 0.00002 -0.00002 3.12273 D5 -2.83907 0.00001 -0.00059 0.00029 -0.00030 -2.83937 D6 -0.75349 -0.00000 -0.00043 0.00004 -0.00039 -0.75388 D7 1.36057 0.00001 -0.00055 0.00030 -0.00025 1.36032 D8 3.03620 -0.00000 0.00018 0.00000 0.00018 3.03639 D9 0.01074 -0.00001 0.00002 -0.00034 -0.00032 0.01042 D10 -1.02931 -0.00001 0.00040 -0.00043 -0.00003 -1.02934 D11 1.05581 -0.00000 0.00040 -0.00034 0.00006 1.05587 D12 3.12005 -0.00001 0.00045 -0.00043 0.00002 3.12007 D13 1.96929 -0.00000 0.00059 -0.00001 0.00059 1.96988 D14 -2.22877 0.00001 0.00059 0.00009 0.00068 -2.22810 D15 -0.16454 0.00000 0.00064 -0.00000 0.00064 -0.16390 D16 -0.01702 0.00001 -0.00002 0.00040 0.00038 -0.01664 D17 3.13084 0.00000 -0.00002 0.00008 0.00006 3.13090 D18 -3.02754 0.00000 -0.00020 0.00001 -0.00019 -3.02774 D19 0.12031 -0.00001 -0.00020 -0.00031 -0.00051 0.11980 D20 -0.00617 0.00000 -0.00014 0.00024 0.00011 -0.00607 D21 -3.13963 0.00000 -0.00008 0.00016 0.00008 -3.13955 D22 0.00179 0.00000 0.00020 -0.00024 -0.00004 0.00175 D23 -3.12682 0.00000 0.00007 -0.00004 0.00003 -3.12679 D24 -0.00130 0.00000 -0.00002 0.00019 0.00017 -0.00114 D25 3.13485 0.00000 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1.20338 D44 -0.90367 0.00001 0.00019 -0.00002 0.00016 -0.90350 D45 -0.88592 -0.00001 0.00012 -0.00006 0.00006 -0.88586 D46 -2.96993 -0.00001 0.00005 -0.00009 -0.00004 -2.96996 D47 1.20632 -0.00001 0.00004 -0.00002 0.00002 1.20634 D48 -3.06613 -0.00001 0.00035 -0.00014 0.00021 -3.06593 D49 0.07004 -0.00001 0.00037 -0.00009 0.00028 0.07032 D50 1.15469 -0.00001 0.00026 -0.00002 0.00023 1.15493 D51 -1.99232 -0.00000 0.00028 0.00002 0.00031 -1.99201 D52 -0.96419 0.00002 0.00029 0.00012 0.00041 -0.96378 D53 2.17198 0.00002 0.00031 0.00017 0.00048 2.17246 D54 1.11865 -0.00000 0.00023 -0.00018 0.00004 1.11870 D55 -0.98330 -0.00000 0.00026 -0.00023 0.00003 -0.98327 D56 -3.07186 0.00000 0.00021 -0.00015 0.00006 -3.07180 D57 -1.07065 0.00001 0.00009 -0.00001 0.00008 -1.07056 D58 3.11059 0.00000 0.00013 -0.00006 0.00007 3.11066 D59 1.02203 0.00001 0.00007 0.00003 0.00010 1.02213 D60 -3.12313 -0.00001 0.00023 -0.00022 0.00000 -3.12313 D61 1.05810 -0.00001 0.00026 -0.00027 -0.00001 1.05809 D62 -1.03046 -0.00000 0.00021 -0.00019 0.00002 -1.03044 D63 1.93020 -0.00001 0.00017 -0.00010 0.00007 1.93028 D64 -1.22009 -0.00001 0.00011 -0.00001 0.00011 -1.21998 D65 -2.17259 0.00000 0.00022 -0.00013 0.00008 -2.17251 D66 0.96031 0.00000 0.00016 -0.00004 0.00012 0.96042 D67 -0.10485 0.00001 0.00011 0.00005 0.00016 -0.10469 D68 3.02805 0.00001 0.00006 0.00014 0.00019 3.02824 D69 -0.00336 0.00000 -0.00004 0.00007 0.00002 -0.00334 D70 3.13177 0.00000 -0.00000 0.00005 0.00005 3.13182 D71 -3.13975 -0.00000 -0.00007 0.00002 -0.00005 -3.13980 D72 -0.00462 0.00000 -0.00003 0.00001 -0.00002 -0.00464 D73 -3.13386 -0.00000 -0.00005 0.00003 -0.00002 -3.13388 D74 0.01542 -0.00000 -0.00000 -0.00004 -0.00004 0.01538 D75 0.00265 0.00000 -0.00003 0.00008 0.00005 0.00270 D76 -3.13125 0.00000 0.00002 0.00001 0.00003 -3.13122 D77 3.13830 -0.00000 0.00009 -0.00008 0.00001 3.13831 D78 -0.00168 -0.00000 0.00006 -0.00005 0.00002 -0.00166 D79 0.00303 -0.00000 0.00005 -0.00006 -0.00002 0.00302 D80 -3.13694 -0.00000 0.00002 -0.00003 -0.00001 -3.13695 D81 0.00071 -0.00000 0.00006 -0.00011 -0.00005 0.00067 D82 -3.14094 0.00000 -0.00001 0.00002 0.00001 -3.14093 D83 3.13447 -0.00000 0.00001 -0.00004 -0.00002 3.13445 D84 -0.00718 0.00000 -0.00006 0.00009 0.00003 -0.00715 D85 0.00339 -0.00000 -0.00017 0.00013 -0.00004 0.00335 D86 -3.12349 0.00000 -0.00005 0.00011 0.00007 -3.12342 D87 3.13085 -0.00000 -0.00003 -0.00009 -0.00012 3.13072 D88 0.00397 -0.00000 0.00009 -0.00010 -0.00001 0.00396 D89 -2.93299 0.00001 0.00046 0.00036 0.00082 -2.93217 D90 0.21050 0.00001 0.00058 0.00014 0.00072 0.21122 D91 0.22324 0.00001 0.00032 0.00059 0.00091 0.22415 D92 -2.91645 0.00001 0.00044 0.00036 0.00080 -2.91564 D93 -3.14136 -0.00000 0.00006 -0.00012 -0.00005 -3.14141 D94 0.00067 0.00000 -0.00001 0.00004 0.00003 0.00070 D95 -0.00140 -0.00000 0.00009 -0.00015 -0.00006 -0.00146 D96 3.14064 0.00000 0.00002 0.00000 0.00002 3.14066 D97 3.13957 0.00000 -0.00012 0.00020 0.00008 3.13966 D98 -0.00246 0.00000 -0.00004 0.00005 0.00000 -0.00246 D99 -0.00196 0.00000 -0.00004 0.00007 0.00003 -0.00193 D100 3.13919 -0.00000 0.00003 -0.00008 -0.00005 3.13914 D101 -3.13031 -0.00000 0.00012 -0.00014 -0.00003 -3.13033 D102 0.02464 -0.00000 0.00014 -0.00013 0.00002 0.02465 D103 0.00939 0.00000 -0.00000 0.00008 0.00008 0.00946 D104 -3.11885 0.00000 0.00002 0.00009 0.00012 -3.11873 D105 3.13230 0.00000 -0.00012 0.00016 0.00004 3.13234 D106 -0.00717 0.00000 -0.00014 0.00017 0.00004 -0.00714 D107 -0.00744 -0.00000 -0.00000 -0.00006 -0.00006 -0.00750 D108 3.13627 -0.00000 -0.00002 -0.00005 -0.00006 3.13621 D109 -0.00498 -0.00000 0.00002 -0.00006 -0.00004 -0.00502 D110 -3.14002 0.00000 -0.00000 0.00001 0.00001 -3.14001 D111 3.12347 -0.00000 -0.00001 -0.00007 -0.00009 3.12338 D112 -0.01157 -0.00000 -0.00003 -0.00000 -0.00003 -0.01160 D113 0.00112 0.00000 -0.00000 0.00002 0.00001 0.00113 D114 -3.13858 -0.00000 0.00003 -0.00003 -0.00000 -3.13858 D115 3.14056 0.00000 0.00001 0.00000 0.00002 3.14058 D116 0.00087 -0.00000 0.00004 -0.00004 -0.00000 0.00087 D117 -0.00149 0.00000 -0.00002 0.00002 -0.00000 -0.00149 D118 -3.14024 0.00000 -0.00004 0.00007 0.00002 -3.14022 D119 3.13357 -0.00000 -0.00000 -0.00006 -0.00006 3.13351 D120 -0.00518 0.00000 -0.00002 -0.00000 -0.00003 -0.00521 D121 0.00341 -0.00000 0.00001 0.00000 0.00002 0.00343 D122 -3.14103 -0.00000 0.00004 -0.00005 -0.00001 -3.14104 D123 -3.14008 0.00000 -0.00001 0.00005 0.00003 -3.14004 D124 -0.00132 -0.00000 0.00001 -0.00000 0.00001 -0.00132 Item Value Threshold Converged? Maximum Force 0.000086 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.003139 0.000006 NO RMS Displacement 0.000635 0.000004 NO Predicted change in Energy=-1.408640D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758851 -1.709819 2.594803 2 9 0 -3.549810 -0.982404 1.771148 3 9 0 -6.993099 -0.951735 -1.393218 4 8 0 -0.814802 0.231758 -1.270197 5 7 0 -2.111756 2.017520 0.700298 6 7 0 1.553764 -1.055831 0.250725 7 7 0 -1.844432 2.724778 -0.422100 8 7 0 -3.652027 3.570363 0.628316 9 7 0 8.626358 1.001317 -1.667605 10 6 0 -1.512609 -0.224499 -0.138047 11 6 0 -0.879665 -1.584688 0.284220 12 6 0 -1.359896 0.815326 0.999801 13 6 0 -2.998398 -0.432365 -0.467641 14 6 0 -0.817198 -2.562133 -0.893993 15 6 0 0.487386 -1.413981 0.895881 16 6 0 -3.943188 -0.796337 0.490156 17 6 0 -3.470707 -0.254423 -1.767907 18 6 0 2.656036 -0.987595 1.076573 19 6 0 -5.286849 -0.976800 0.212962 20 6 0 -4.810402 -0.425468 -2.099219 21 6 0 -3.195597 2.527883 1.302790 22 6 0 2.413471 -1.306154 2.384131 23 6 0 -5.696639 -0.783660 -1.096975 24 6 0 3.950558 -0.574797 0.500686 25 6 0 -2.795014 3.643498 -0.418864 26 6 0 5.148470 -0.720082 1.211129 27 6 0 3.985884 -0.022412 -0.785356 28 6 0 6.352819 -0.314502 0.659159 29 6 0 5.185149 0.384651 -1.348377 30 6 0 6.374377 0.241332 -0.625305 31 6 0 7.619831 0.661498 -1.202205 32 1 0 -1.533153 -2.002470 1.055136 33 1 0 -0.304690 1.077631 1.097600 34 1 0 -1.723938 0.427159 1.949980 35 1 0 -0.155392 -2.176146 -1.669964 36 1 0 -1.812097 -2.712221 -1.319901 37 1 0 -0.436415 -3.528865 -0.556354 38 1 0 -1.007111 1.179817 -1.369119 39 1 0 -2.756469 0.019093 -2.534688 40 1 0 -5.984393 -1.255885 0.992178 41 1 0 -5.164879 -0.284924 -3.112973 42 1 0 -3.603557 2.117656 2.215173 43 1 0 3.097887 -1.313587 3.219345 44 1 0 -2.864655 4.390380 -1.196337 45 1 0 5.149530 -1.164610 2.200208 46 1 0 3.059221 0.085060 -1.336498 47 1 0 7.276191 -0.431617 1.214803 48 1 0 5.204655 0.814109 -2.343586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446583 0.000000 3 F 8.750527 4.676579 0.000000 4 O 4.602644 4.266643 6.291831 0.000000 5 N 5.071744 3.494891 6.084964 2.958697 0.000000 6 N 2.560135 5.325744 8.704151 3.095350 4.804543 7 N 5.961916 4.632694 6.400671 2.827465 1.353312 8 N 7.155644 4.695125 5.974842 4.774985 2.188364 9 N 9.349656 12.807000 15.743480 9.480805 11.042949 10 C 3.851516 2.893032 5.669223 1.406012 2.467477 11 C 2.835345 3.115025 6.370911 2.391630 3.829761 12 C 3.661895 2.936415 6.370402 2.406361 1.449229 13 C 5.012721 2.370395 4.133288 2.419349 2.855197 14 C 3.921997 4.131063 6.401902 2.819106 5.019049 15 C 1.745723 4.153469 7.836537 3.015965 4.309175 16 C 5.231936 1.352888 3.587925 3.733982 3.363940 17 C 6.248246 3.614018 3.610246 2.745527 3.619463 18 C 2.534944 6.244597 9.960269 4.363584 5.648374 19 C 6.539187 2.333512 2.343444 4.864111 4.391431 20 C 7.395943 4.108407 2.353627 4.133285 4.592186 21 C 5.938440 3.559065 5.813538 4.190542 1.340962 22 C 1.716128 6.003439 10.142856 5.112830 5.861721 23 C 7.494020 3.588106 1.340454 4.989329 4.891644 24 C 3.982537 7.618119 11.112722 5.147350 6.596332 25 C 7.097193 5.173474 6.299956 4.035589 2.088820 26 C 4.707748 8.720235 12.419902 6.528674 7.776007 27 C 4.968557 8.015234 11.034999 4.831797 6.599219 28 C 6.081620 9.987226 13.517834 7.442822 8.780037 29 C 6.287097 9.375489 12.251435 6.002408 7.752945 30 C 6.760934 10.282510 13.442563 7.218052 8.770776 31 C 8.192281 11.674936 14.702950 8.445847 10.008102 32 H 2.776598 2.370678 6.075318 3.303782 4.076887 33 H 3.338055 3.902335 7.420062 2.565576 2.075266 34 H 3.338669 2.313581 6.390804 3.351754 2.059455 35 H 4.386518 4.978789 6.951978 2.528366 5.199263 36 H 4.789519 3.945440 5.472428 3.108710 5.151839 37 H 3.829801 4.647038 7.094508 3.846431 5.928603 38 H 5.213568 4.582772 6.354223 0.972412 2.490878 39 H 6.454323 4.491393 4.493829 2.326851 3.856747 40 H 6.945920 2.570755 2.607702 5.835760 5.079143 41 H 8.348629 5.191297 2.597033 4.752468 5.400356 42 H 5.815865 3.132159 5.825001 4.845778 2.128460 43 H 2.453191 6.811669 11.101111 6.152497 6.676994 44 H 8.044561 6.175938 6.754332 4.636970 3.129623 45 H 4.441962 8.711821 12.664970 7.040371 8.068579 46 H 4.895755 7.380801 10.105805 3.877366 5.884041 47 H 6.783357 10.854271 14.514990 8.489963 9.715788 48 H 7.107959 9.838656 12.361497 6.142081 8.015191 6 7 8 9 10 6 N 0.000000 7 N 5.127712 0.000000 8 N 6.974561 2.255169 0.000000 9 N 7.611402 10.684524 12.752647 0.000000 10 C 3.200766 2.981447 4.423279 10.326705 0.000000 11 C 2.490459 4.472266 5.863357 10.042983 1.558539 12 C 3.542846 2.429524 3.603068 10.338033 1.548953 13 C 4.650477 3.361735 4.201212 11.774138 1.536037 14 C 3.033280 5.406414 6.925401 10.123113 2.553347 15 C 1.296788 4.929886 6.484599 8.868370 2.546342 16 C 5.508280 4.199434 4.378577 12.879480 2.574753 17 C 5.473796 3.651248 4.517051 12.162481 2.547840 18 C 1.379016 6.023449 7.795356 6.865205 4.408539 19 C 6.841173 5.094627 4.849934 14.178393 3.864460 20 C 6.813384 4.640448 4.974731 13.519192 3.842138 21 C 6.042042 2.199923 1.322879 12.284636 3.533279 22 C 2.313694 6.500237 7.978319 7.767945 4.790143 23 C 7.379615 5.253960 5.110243 14.445069 4.328777 24 C 2.457335 6.732060 8.660135 5.389687 5.511523 25 C 6.437694 1.321992 1.355140 11.789327 4.084705 26 C 3.735909 7.964620 9.807973 4.831773 6.814386 27 C 2.838420 6.455354 8.558282 4.833259 5.540151 28 C 4.873122 8.809158 10.732663 3.509158 7.906238 29 C 4.221264 7.466538 9.599571 3.510571 6.833442 30 C 5.068370 8.588225 10.638740 2.595262 7.915742 31 C 6.469730 9.717920 11.784188 1.159815 9.236823 32 H 3.327500 4.962459 5.977313 10.938543 2.141329 33 H 2.953423 2.719079 4.199834 9.349642 2.163662 34 H 3.978701 3.304594 3.917149 10.979309 2.197539 35 H 2.804526 5.331892 7.108510 9.338920 2.828027 36 H 4.066880 5.510722 6.830209 11.084792 2.770422 37 H 3.275376 6.411598 7.883061 10.192708 3.500288 38 H 3.765647 1.996210 4.086568 9.639746 1.934727 39 H 5.243290 3.551841 4.839230 11.457982 2.711165 40 H 7.577175 5.914824 5.372616 15.021434 4.726311 41 H 7.553074 5.227282 5.581148 13.926297 4.710935 42 H 6.366162 3.227743 2.151934 12.879946 3.923696 43 H 3.356108 7.348131 8.725121 7.733373 5.806451 44 H 7.160839 2.101077 2.149823 11.989630 4.923932 45 H 4.091681 8.421363 10.117224 5.633787 7.122875 46 H 2.467247 5.643584 7.813365 5.651742 4.736427 47 H 5.836546 9.789180 11.652715 3.490634 8.894724 48 H 4.853466 7.551979 9.740121 3.492857 7.145960 11 12 13 14 15 11 C 0.000000 12 C 2.550048 0.000000 13 C 2.526297 2.528796 0.000000 14 C 1.532150 3.910013 3.078201 0.000000 15 C 1.507348 2.897078 3.869555 2.494763 0.000000 16 C 3.170029 3.087166 1.393729 3.847820 4.491780 17 C 3.562911 3.641442 1.394788 3.623584 4.909872 18 C 3.672264 4.402741 5.887741 4.292511 2.217543 19 C 4.449481 4.387686 2.448803 4.869949 5.830892 20 C 4.740809 4.800988 2.438330 4.686532 6.165577 21 C 4.828485 2.528725 3.454907 6.032486 5.410012 22 C 3.915603 4.544815 6.179356 4.770828 2.436456 23 C 5.074701 5.075487 2.792843 5.197413 6.527706 24 C 4.939412 5.512030 7.017545 5.350340 3.585243 25 C 5.612203 3.474296 4.081225 6.530494 6.170964 26 C 6.159960 6.690363 8.323010 6.588921 4.722984 27 C 5.220944 5.697890 7.003513 5.434297 4.123409 28 C 7.352739 7.802469 9.419598 7.672892 5.972285 29 C 6.582221 6.966853 8.271255 6.702102 5.508243 30 C 7.535430 7.923977 9.398278 7.723365 6.301645 31 C 8.916067 9.247054 10.699669 9.037160 7.718896 32 H 1.093572 2.823660 2.632684 2.150562 2.110512 33 H 2.842556 1.091709 3.462099 4.180549 2.622252 34 H 2.745011 1.089055 2.864947 4.224479 3.064454 35 H 2.166386 4.186572 3.545284 1.090461 2.752748 36 H 2.171167 4.246068 2.707657 1.092588 3.447135 37 H 2.163992 4.706000 4.019943 1.092505 2.726744 38 H 3.223703 2.422622 2.716066 3.776771 3.753869 39 H 3.747099 3.882914 2.129561 3.621516 4.934076 40 H 5.164065 5.067144 3.424241 5.653656 6.474427 41 H 5.620798 5.709935 3.422450 5.386268 7.020953 42 H 4.985531 2.864822 3.750508 6.271453 5.563165 43 H 4.950694 5.415762 7.178796 5.814319 3.496181 44 H 6.467895 4.457391 4.879319 7.254028 7.021692 45 H 6.340242 6.908962 8.604786 6.865057 4.847581 46 H 4.574888 5.051750 6.141448 4.714877 3.720883 47 H 8.289363 8.728293 10.411427 8.630705 6.866922 48 H 7.048300 7.366924 8.506642 7.054293 6.140941 16 17 18 19 20 16 C 0.000000 17 C 2.369760 0.000000 18 C 6.627988 6.794526 0.000000 19 C 1.383773 2.782812 7.989703 0.000000 20 C 2.755807 1.390614 8.133224 2.424283 0.000000 21 C 3.502814 4.152842 6.830180 4.224200 4.785765 22 C 6.652381 7.277988 1.367489 8.007332 8.547536 23 C 2.365108 2.384326 8.633254 1.386062 1.384994 24 C 7.896862 7.766874 1.475750 9.250626 9.139816 25 C 4.675121 4.179745 7.307345 5.287306 4.841680 26 C 9.120519 9.131358 2.510358 10.486091 10.498778 27 C 8.068214 7.524625 2.483315 9.375024 8.902996 28 C 10.308661 10.119087 3.780674 11.667030 11.499499 29 C 9.386239 8.689550 3.762958 10.674927 10.056396 30 C 10.429437 9.923558 4.269978 11.754604 11.301165 31 C 11.776790 11.142665 5.705401 13.086983 12.509870 32 H 2.753585 3.844393 4.310422 3.981393 4.814276 33 H 4.137561 4.473161 3.609916 5.461244 5.725417 34 H 2.924568 4.163946 4.684927 4.205076 5.162291 35 H 4.573553 3.833266 4.106123 5.596042 4.991818 36 H 3.389465 2.998745 5.355524 4.175555 3.850508 37 H 4.567204 4.625664 4.322934 5.534581 5.580616 38 H 3.997829 2.878434 4.908944 5.046794 4.192256 39 H 3.350062 1.083005 6.584059 3.865774 2.146138 40 H 2.151680 3.865180 8.645005 1.082421 3.409484 41 H 3.838829 2.163412 8.900155 3.399325 1.083099 42 H 3.403290 4.637815 7.079653 4.051911 5.151498 43 H 7.569198 8.315104 2.212007 8.913785 9.571673 44 H 5.559634 4.718918 8.035344 6.054731 5.271956 45 H 9.259451 9.533251 2.740695 10.625556 10.873439 46 H 7.290217 6.552963 2.671340 8.554838 7.922963 47 H 11.248672 11.154541 4.655540 12.614709 12.532698 48 H 9.711162 8.759856 4.630236 10.946002 10.094436 21 22 23 24 25 21 C 0.000000 22 C 6.879736 0.000000 23 C 4.793788 8.841096 0.000000 24 C 7.831827 2.538679 9.780826 0.000000 25 C 2.090252 7.712597 5.336570 8.008890 0.000000 26 C 8.954391 3.033090 11.088181 1.400296 9.208509 27 C 7.901773 3.763791 9.717399 1.400100 7.717110 28 C 9.983268 4.413317 12.185793 2.421513 10.025505 29 C 9.047598 4.946983 10.947212 2.421526 8.669895 30 C 10.026478 5.209626 12.123634 2.794426 9.782386 31 C 11.257525 6.621152 13.395071 4.229873 10.861627 32 H 4.832096 4.222194 4.842695 5.693571 5.970086 33 H 3.240783 3.837446 6.111765 4.603690 3.883948 34 H 2.645312 4.506774 5.150958 5.941741 4.135633 35 H 6.340978 4.877667 5.742190 4.912725 6.511613 36 H 6.020903 5.792435 4.342662 6.410251 6.494087 37 H 6.910405 4.659265 5.958052 5.393458 7.551469 38 H 3.707540 5.653965 5.091264 5.581516 3.188935 39 H 4.605768 7.258054 3.369871 7.385825 4.196965 40 H 4.710708 8.512590 2.161102 9.970391 6.013912 41 H 5.593650 9.417667 2.143770 9.809880 5.320431 42 H 1.080351 6.925001 4.875341 8.200818 3.149616 43 H 7.618268 1.079844 9.810970 2.943462 8.516780 44 H 3.134335 8.551541 5.899211 8.601162 1.080346 45 H 9.169570 2.745885 11.342660 2.161896 9.648483 46 H 7.214982 4.024370 8.802109 2.145958 6.912062 47 H 10.882312 5.077223 13.181903 3.404453 10.986564 48 H 9.316507 5.885366 11.088062 3.404658 8.700845 26 27 28 29 30 26 C 0.000000 27 C 2.413359 0.000000 28 C 1.385505 2.788247 0.000000 29 C 2.787983 1.385976 2.425380 0.000000 30 C 2.408248 2.408335 1.399737 1.399155 0.000000 31 C 3.720292 3.721165 2.454093 2.454728 1.435448 32 H 6.805361 6.145552 8.074316 7.524015 8.389729 33 H 5.742962 4.812966 6.815621 6.049906 6.948218 34 H 7.006572 6.347145 8.212812 7.656139 8.499961 35 H 6.209007 4.750923 7.158725 5.931482 7.040838 36 H 7.669695 6.413844 8.736795 7.651985 8.730652 37 H 6.496476 5.648397 7.609422 6.895280 7.784987 38 H 6.939630 5.168765 7.779169 6.243141 7.477993 39 H 8.778700 6.965717 9.658730 8.038051 9.330996 40 H 11.147899 10.202329 12.377557 11.529451 12.553769 41 H 11.191621 9.445802 12.119704 10.520704 11.816085 42 H 9.255205 8.436982 10.366580 9.640723 10.542678 43 H 2.930882 4.300384 4.259965 5.301392 5.285309 44 H 9.804227 8.159137 10.513829 8.992682 10.143982 45 H 1.084382 3.401806 2.131999 3.872200 3.385329 46 H 3.391698 1.083519 3.871703 2.146967 3.394183 47 H 2.147190 3.872235 1.084008 3.407146 2.156879 48 H 3.872066 2.147848 3.407128 1.084092 2.156110 31 32 33 34 35 31 C 0.000000 32 H 9.796399 0.000000 33 H 8.261980 3.316315 0.000000 34 H 9.863935 2.596198 1.778744 0.000000 35 H 8.290062 3.058522 4.274198 4.726683 0.000000 36 H 10.017839 2.494466 4.741262 4.533829 1.776117 37 H 9.103811 2.475806 4.896195 4.856908 1.774529 38 H 8.644111 4.034933 2.566816 3.478039 3.475402 39 H 10.481212 4.297681 4.508353 4.620053 3.511755 40 H 13.912822 4.513856 6.141290 4.679904 6.473881 41 H 12.961310 5.789001 6.573197 6.162843 5.545625 42 H 11.822153 4.754755 3.634988 2.541864 6.739500 43 H 6.625636 5.157993 4.668753 5.281239 5.935754 44 H 11.127849 6.907283 4.773874 5.187260 7.119248 45 H 4.584046 6.831651 5.999326 7.059810 6.644068 46 H 4.598857 5.582794 4.269183 5.813483 3.944362 47 H 2.674868 8.949727 7.730545 9.070850 8.160496 48 H 2.675652 8.054967 6.501084 8.160261 6.174585 36 37 38 39 40 36 H 0.000000 37 H 1.772685 0.000000 38 H 3.974718 4.812273 0.000000 39 H 3.134904 4.678084 2.401267 0.000000 40 H 4.987452 6.192290 6.023430 4.948116 0.000000 41 H 4.510878 6.278362 4.740625 2.495452 4.297282 42 H 6.247702 7.042396 4.524181 5.261435 4.306376 43 H 6.831462 5.626247 6.642445 8.316154 9.351546 44 H 7.181232 8.307850 3.713224 4.572859 6.811951 45 H 7.953020 6.662666 7.492708 9.291137 11.199640 46 H 5.617365 5.088079 4.211248 5.938203 9.434395 47 H 9.706846 8.497896 8.825331 10.719892 13.288043 48 H 7.919454 7.340116 6.298362 8.003004 11.857782 41 42 43 44 45 41 H 0.000000 42 H 6.049731 0.000000 43 H 10.460865 7.595468 0.000000 44 H 5.551846 4.165291 9.358706 0.000000 45 H 11.635755 9.348263 2.295664 10.325773 0.000000 46 H 8.421910 7.819105 4.765859 7.324460 4.294108 47 H 13.173132 11.219111 4.717445 11.484859 2.455807 48 H 10.455959 10.003305 6.317576 8.900542 4.956252 46 47 48 46 H 0.000000 47 H 4.955697 0.000000 48 H 2.479643 4.301770 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833604 0.0627899 0.0597294 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6004296438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5582904636 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000005 0.000091 0.000045 Rot= 1.000000 0.000010 0.000005 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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3613 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3613 233. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273029 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000017243 -0.000011267 0.000028201 2 9 0.000005386 -0.000002877 0.000000831 3 9 0.000002020 0.000000750 -0.000003290 4 8 -0.000028535 0.000007346 -0.000001831 5 7 0.000009533 -0.000001837 -0.000016144 6 7 -0.000001803 -0.000010198 -0.000034753 7 7 -0.000012713 -0.000020450 0.000014197 8 7 -0.000032881 0.000033973 0.000017313 9 7 0.000025036 0.000014282 -0.000012120 10 6 0.000009011 0.000014222 -0.000013954 11 6 0.000000564 -0.000020436 0.000010274 12 6 0.000003531 -0.000001288 0.000016040 13 6 0.000009213 -0.000000784 0.000046232 14 6 0.000000616 0.000012691 0.000015670 15 6 -0.000002233 0.000011359 -0.000030007 16 6 0.000006846 0.000009945 -0.000031984 17 6 -0.000011880 -0.000003757 -0.000013726 18 6 0.000017708 -0.000003590 0.000013172 19 6 -0.000005349 -0.000004618 0.000000584 20 6 0.000021229 0.000012439 -0.000008588 21 6 0.000000667 -0.000001198 -0.000000513 22 6 -0.000018515 0.000003509 -0.000009935 23 6 -0.000013294 -0.000004589 0.000020150 24 6 -0.000015463 0.000010130 -0.000001768 25 6 0.000022314 -0.000005824 -0.000004977 26 6 -0.000012786 -0.000019107 0.000013275 27 6 0.000000807 -0.000007058 0.000020782 28 6 0.000038703 0.000012275 -0.000011567 29 6 -0.000005279 0.000015820 -0.000028475 30 6 -0.000002366 -0.000003574 0.000015850 31 6 -0.000030631 -0.000018864 0.000014570 32 1 -0.000008782 0.000006067 -0.000009365 33 1 -0.000005891 0.000001524 0.000001956 34 1 0.000005632 -0.000009271 0.000004143 35 1 0.000001410 0.000000837 -0.000009618 36 1 0.000001833 0.000001140 -0.000001249 37 1 0.000001017 0.000001023 -0.000001540 38 1 0.000009995 -0.000005900 0.000005855 39 1 -0.000003225 0.000003236 -0.000003872 40 1 0.000000750 -0.000000178 0.000000311 41 1 0.000000863 0.000002964 -0.000000089 42 1 0.000008788 -0.000016455 -0.000004609 43 1 -0.000002378 -0.000003433 -0.000000423 44 1 0.000000174 0.000001133 0.000006818 45 1 0.000000773 0.000000270 -0.000012270 46 1 -0.000000986 0.000002733 -0.000002040 47 1 -0.000005845 -0.000001653 -0.000003581 48 1 -0.000000823 -0.000001461 0.000006063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046232 RMS 0.000013168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030398 RMS 0.000007148 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.30D-07 DEPred=-1.41D-07 R= 9.23D-01 Trust test= 9.23D-01 RLast= 2.71D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00236 0.00345 0.00521 0.00681 0.00750 Eigenvalues --- 0.00968 0.01058 0.01255 0.01515 0.01600 Eigenvalues --- 0.01653 0.01742 0.01793 0.01815 0.02019 Eigenvalues --- 0.02091 0.02106 0.02154 0.02159 0.02178 Eigenvalues --- 0.02189 0.02193 0.02204 0.02215 0.02216 Eigenvalues --- 0.02219 0.02246 0.02251 0.02277 0.02280 Eigenvalues --- 0.02291 0.02421 0.02473 0.02501 0.02540 Eigenvalues --- 0.02773 0.03312 0.03827 0.04885 0.05051 Eigenvalues --- 0.05420 0.05618 0.05684 0.05834 0.06173 Eigenvalues --- 0.07206 0.07746 0.08244 0.09270 0.12718 Eigenvalues --- 0.14766 0.15930 0.15976 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16007 0.16028 0.16082 0.16270 0.16936 Eigenvalues --- 0.17550 0.19023 0.20343 0.21984 0.22327 Eigenvalues --- 0.22638 0.23053 0.23332 0.23617 0.23982 Eigenvalues --- 0.24169 0.24557 0.24905 0.24961 0.24997 Eigenvalues --- 0.25029 0.25238 0.25678 0.25870 0.26617 Eigenvalues --- 0.27368 0.28357 0.29034 0.29511 0.30241 Eigenvalues --- 0.31201 0.32383 0.32913 0.33582 0.34500 Eigenvalues --- 0.34538 0.34544 0.34652 0.34858 0.35198 Eigenvalues --- 0.35352 0.35414 0.35490 0.35502 0.35596 Eigenvalues --- 0.35656 0.35743 0.35842 0.35948 0.36046 Eigenvalues --- 0.36212 0.39674 0.40187 0.41963 0.42546 Eigenvalues --- 0.43098 0.43302 0.44988 0.45815 0.46545 Eigenvalues --- 0.46730 0.47098 0.47616 0.47665 0.47756 Eigenvalues --- 0.48187 0.48338 0.49456 0.49570 0.52087 Eigenvalues --- 0.52996 0.53497 0.54909 0.56316 0.60425 Eigenvalues --- 0.62300 0.65351 1.28186 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.15492393D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.59989 -0.30107 -0.18939 -0.14273 0.03147 RFO-DIIS coefs: 0.00716 0.00035 -0.00298 -0.00300 0.00030 Iteration 1 RMS(Cart)= 0.00092582 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29894 0.00003 -0.00001 0.00009 0.00008 3.29901 R2 3.24301 -0.00002 0.00000 -0.00004 -0.00004 3.24297 R3 2.55659 0.00000 -0.00002 0.00001 -0.00000 2.55659 R4 2.53309 -0.00000 -0.00001 -0.00001 -0.00002 2.53307 R5 2.65698 -0.00001 0.00000 -0.00002 -0.00002 2.65696 R6 1.83759 -0.00001 0.00001 -0.00002 -0.00001 1.83759 R7 2.55739 -0.00002 -0.00004 -0.00002 -0.00006 2.55733 R8 2.73865 -0.00000 0.00002 -0.00002 0.00000 2.73865 R9 2.53405 0.00000 0.00002 -0.00001 0.00001 2.53406 R10 2.45057 0.00001 0.00002 0.00000 0.00002 2.45059 R11 2.60596 0.00002 -0.00002 0.00004 0.00002 2.60598 R12 2.49820 0.00000 0.00001 -0.00000 0.00001 2.49821 R13 2.49988 0.00002 -0.00002 0.00004 0.00003 2.49991 R14 2.56084 0.00002 -0.00001 0.00005 0.00003 2.56087 R15 2.19173 0.00003 0.00001 0.00002 0.00002 2.19176 R16 2.94521 0.00000 -0.00004 0.00004 0.00001 2.94522 R17 2.92710 -0.00001 0.00002 -0.00003 -0.00001 2.92709 R18 2.90269 -0.00001 0.00004 -0.00007 -0.00002 2.90266 R19 2.89534 -0.00002 0.00002 -0.00006 -0.00004 2.89531 R20 2.84848 -0.00001 -0.00000 -0.00001 -0.00001 2.84846 R21 2.06655 -0.00000 -0.00002 0.00000 -0.00001 2.06654 R22 2.06303 -0.00001 0.00000 -0.00001 -0.00001 2.06302 R23 2.05802 0.00000 -0.00000 0.00001 0.00001 2.05802 R24 2.63377 -0.00002 0.00003 -0.00006 -0.00004 2.63373 R25 2.63577 0.00002 0.00000 0.00003 0.00003 2.63580 R26 2.06067 0.00001 0.00001 0.00001 0.00002 2.06069 R27 2.06469 -0.00000 -0.00001 -0.00000 -0.00001 2.06468 R28 2.06454 0.00000 -0.00001 0.00000 -0.00000 2.06453 R29 2.61495 0.00000 -0.00002 0.00001 -0.00001 2.61494 R30 2.62788 -0.00001 0.00000 -0.00003 -0.00002 2.62786 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04659 R32 2.58418 -0.00000 0.00001 -0.00001 -0.00001 2.58417 R33 2.78876 -0.00001 0.00001 -0.00003 -0.00002 2.78874 R34 2.61928 -0.00000 0.00002 -0.00001 0.00002 2.61929 R35 2.04548 -0.00000 0.00001 -0.00000 0.00000 2.04548 R36 2.61726 0.00002 -0.00000 0.00004 0.00003 2.61729 R37 2.04676 0.00000 0.00001 -0.00000 0.00001 2.04677 R38 2.04157 -0.00000 -0.00001 -0.00000 -0.00002 2.04155 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64618 0.00001 0.00001 0.00001 0.00002 2.64620 R41 2.64580 -0.00001 0.00003 -0.00003 0.00000 2.64581 R42 2.04156 -0.00000 -0.00001 0.00000 -0.00001 2.04155 R43 2.61822 0.00002 -0.00001 0.00004 0.00004 2.61826 R44 2.04919 -0.00001 -0.00001 -0.00002 -0.00003 2.04916 R45 2.61912 0.00000 -0.00002 0.00001 -0.00001 2.61911 R46 2.04755 0.00000 -0.00001 0.00001 0.00000 2.04755 R47 2.64512 -0.00001 0.00002 -0.00002 0.00000 2.64512 R48 2.04848 -0.00001 0.00000 -0.00002 -0.00001 2.04846 R49 2.64402 0.00001 0.00002 0.00002 0.00003 2.64405 R50 2.04864 -0.00001 0.00001 -0.00002 -0.00001 2.04863 R51 2.71260 -0.00001 -0.00002 -0.00001 -0.00003 2.71257 A1 1.56140 -0.00001 -0.00001 -0.00002 -0.00003 1.56137 A2 1.87564 0.00000 -0.00013 0.00008 -0.00005 1.87559 A3 2.09723 -0.00000 0.00007 -0.00002 0.00005 2.09728 A4 1.91069 -0.00000 0.00001 -0.00003 -0.00002 1.91067 A5 2.26815 0.00000 -0.00001 0.00003 0.00002 2.26817 A6 1.95306 -0.00002 -0.00003 -0.00004 -0.00007 1.95299 A7 1.79171 0.00001 -0.00006 0.00006 -0.00000 1.79171 A8 1.79088 -0.00003 -0.00009 0.00000 -0.00009 1.79079 A9 1.87529 0.00001 -0.00006 0.00015 0.00009 1.87538 A10 1.90153 0.00001 0.00002 0.00007 0.00009 1.90162 A11 1.92965 -0.00001 0.00005 -0.00006 -0.00001 1.92964 A12 1.92496 -0.00001 -0.00005 -0.00002 -0.00007 1.92489 A13 1.91013 -0.00000 -0.00001 -0.00007 -0.00008 1.91005 A14 1.92180 0.00000 0.00005 -0.00006 -0.00001 1.92178 A15 1.94440 0.00001 0.00002 0.00004 0.00006 1.94447 A16 1.95997 0.00000 -0.00003 0.00004 0.00000 1.95997 A17 1.85639 -0.00001 -0.00003 -0.00009 -0.00012 1.85627 A18 1.92551 -0.00001 -0.00001 -0.00004 -0.00005 1.92546 A19 1.89942 0.00000 0.00004 -0.00002 0.00002 1.89944 A20 1.87461 0.00001 0.00002 0.00007 0.00008 1.87469 A21 1.93255 -0.00002 0.00003 -0.00009 -0.00006 1.93249 A22 1.89722 0.00000 0.00006 -0.00004 0.00002 1.89724 A23 1.87817 0.00001 -0.00007 0.00012 0.00005 1.87822 A24 1.89906 0.00001 0.00001 0.00001 0.00003 1.89909 A25 1.94839 0.00000 -0.00004 0.00001 -0.00003 1.94837 A26 1.90771 -0.00000 -0.00001 -0.00000 -0.00001 1.90770 A27 2.14551 0.00001 -0.00000 0.00001 0.00001 2.14551 A28 2.10635 -0.00000 0.00001 0.00000 0.00001 2.10636 A29 2.03132 -0.00000 -0.00000 -0.00001 -0.00002 2.03130 A30 1.92425 0.00001 0.00002 0.00003 0.00004 1.92430 A31 1.92866 -0.00000 -0.00001 0.00000 -0.00001 1.92866 A32 1.91885 -0.00000 -0.00002 -0.00002 -0.00004 1.91880 A33 1.90062 -0.00000 0.00000 -0.00000 -0.00000 1.90061 A34 1.89822 -0.00000 0.00002 -0.00000 0.00001 1.89823 A35 1.89262 0.00000 -0.00000 -0.00000 -0.00000 1.89261 A36 1.98569 0.00001 0.00003 0.00001 0.00004 1.98573 A37 2.11384 -0.00001 0.00000 -0.00004 -0.00004 2.11380 A38 2.18362 0.00000 -0.00003 0.00002 -0.00000 2.18362 A39 2.08232 -0.00001 0.00001 -0.00005 -0.00004 2.08228 A40 2.04213 -0.00000 -0.00000 0.00001 0.00001 2.04214 A41 2.15872 0.00001 -0.00001 0.00004 0.00003 2.15875 A42 2.13251 -0.00000 0.00001 -0.00001 0.00000 2.13251 A43 2.05888 0.00001 -0.00001 0.00003 0.00002 2.05890 A44 2.09178 -0.00001 -0.00000 -0.00002 -0.00002 2.09175 A45 2.00348 0.00001 0.00003 0.00001 0.00004 2.00353 A46 2.07294 -0.00001 0.00002 -0.00002 -0.00000 2.07293 A47 2.20668 0.00000 -0.00005 0.00001 -0.00004 2.20664 A48 2.04679 -0.00000 0.00001 -0.00002 -0.00001 2.04678 A49 2.11200 0.00000 0.00001 0.00000 0.00002 2.11202 A50 2.12439 0.00000 -0.00002 0.00001 -0.00001 2.12438 A51 2.06674 0.00000 -0.00001 0.00001 0.00000 2.06674 A52 2.12038 -0.00000 0.00000 -0.00001 -0.00001 2.12037 A53 2.09607 0.00000 0.00001 -0.00000 0.00000 2.09607 A54 1.92807 0.00001 0.00005 0.00001 0.00006 1.92813 A55 2.14140 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0.00013 -0.00015 -0.00002 3.13496 D26 0.01474 0.00000 -0.00018 0.00023 0.00005 0.01479 D27 -3.13311 0.00000 0.00006 0.00007 0.00012 -3.13298 D28 -0.00841 -0.00000 0.00002 0.00002 0.00004 -0.00837 D29 3.13877 -0.00000 0.00003 -0.00008 -0.00005 3.13872 D30 -0.91466 0.00001 -0.00008 0.00001 -0.00007 -0.91473 D31 1.25531 -0.00000 -0.00010 0.00002 -0.00009 1.25523 D32 -2.98201 0.00000 -0.00012 0.00006 -0.00006 -2.98206 D33 -2.98511 -0.00000 -0.00004 -0.00016 -0.00019 -2.98530 D34 -0.81514 -0.00001 -0.00006 -0.00015 -0.00021 -0.81534 D35 1.23073 -0.00000 -0.00008 -0.00010 -0.00018 1.23055 D36 1.18128 0.00000 -0.00006 -0.00002 -0.00008 1.18120 D37 -2.93193 -0.00000 -0.00008 -0.00001 -0.00009 -2.93203 D38 -0.88607 0.00000 -0.00010 0.00004 -0.00006 -0.88613 D39 1.23314 -0.00001 0.00030 -0.00019 0.00011 1.23325 D40 -0.85096 -0.00000 0.00019 -0.00009 0.00010 -0.85086 D41 -2.95785 -0.00000 0.00021 -0.00010 0.00011 -2.95773 D42 -2.99571 0.00000 0.00020 0.00003 0.00023 -2.99547 D43 1.20338 0.00001 0.00009 0.00013 0.00022 1.20360 D44 -0.90350 0.00001 0.00012 0.00012 0.00023 -0.90327 D45 -0.88586 -0.00000 0.00019 -0.00012 0.00007 -0.88579 D46 -2.96996 0.00000 0.00008 -0.00002 0.00006 -2.96990 D47 1.20634 0.00000 0.00010 -0.00003 0.00008 1.20642 D48 -3.06593 -0.00000 0.00033 -0.00012 0.00021 -3.06571 D49 0.07032 0.00000 0.00035 0.00005 0.00040 0.07072 D50 1.15493 -0.00000 0.00039 -0.00023 0.00016 1.15508 D51 -1.99201 -0.00000 0.00040 -0.00006 0.00034 -1.99167 D52 -0.96378 0.00000 0.00043 -0.00012 0.00031 -0.96347 D53 2.17246 0.00000 0.00044 0.00005 0.00050 2.17296 D54 1.11870 0.00000 0.00014 -0.00014 0.00000 1.11870 D55 -0.98327 0.00000 0.00013 -0.00015 -0.00002 -0.98329 D56 -3.07180 0.00000 0.00016 -0.00014 0.00002 -3.07178 D57 -1.07056 0.00000 0.00018 -0.00019 -0.00001 -1.07058 D58 3.11066 -0.00000 0.00017 -0.00020 -0.00004 3.11063 D59 1.02213 0.00000 0.00019 -0.00019 0.00000 1.02213 D60 -3.12313 -0.00000 0.00014 -0.00024 -0.00010 -3.12323 D61 1.05809 -0.00000 0.00013 -0.00025 -0.00012 1.05797 D62 -1.03044 -0.00000 0.00016 -0.00024 -0.00008 -1.03052 D63 1.93028 -0.00000 0.00024 -0.00002 0.00022 1.93050 D64 -1.21998 -0.00001 0.00029 -0.00026 0.00002 -1.21996 D65 -2.17251 0.00000 0.00024 0.00003 0.00027 -2.17223 D66 0.96042 0.00000 0.00028 -0.00021 0.00007 0.96049 D67 -0.10469 0.00000 0.00028 0.00003 0.00031 -0.10438 D68 3.02824 -0.00000 0.00033 -0.00021 0.00011 3.02835 D69 -0.00334 0.00000 -0.00002 0.00006 0.00005 -0.00329 D70 3.13182 0.00000 -0.00001 0.00016 0.00015 3.13197 D71 -3.13980 -0.00000 -0.00003 -0.00010 -0.00013 -3.13993 D72 -0.00464 0.00000 -0.00002 -0.00000 -0.00003 -0.00467 D73 -3.13388 -0.00000 0.00001 -0.00011 -0.00010 -3.13398 D74 0.01538 -0.00000 0.00000 -0.00013 -0.00012 0.01526 D75 0.00270 0.00000 0.00003 0.00005 0.00008 0.00278 D76 -3.13122 0.00000 0.00002 0.00003 0.00005 -3.13117 D77 3.13831 0.00000 0.00001 0.00008 0.00008 3.13839 D78 -0.00166 0.00000 0.00001 0.00007 0.00008 -0.00158 D79 0.00302 -0.00000 -0.00000 -0.00002 -0.00002 0.00300 D80 -3.13695 -0.00000 -0.00000 -0.00002 -0.00002 -3.13697 D81 0.00067 -0.00000 -0.00001 -0.00007 -0.00008 0.00059 D82 -3.14093 0.00000 0.00001 -0.00000 0.00001 -3.14092 D83 3.13445 -0.00000 -0.00000 -0.00005 -0.00005 3.13440 D84 -0.00715 0.00000 0.00002 0.00001 0.00003 -0.00712 D85 0.00335 0.00000 0.00005 0.00001 0.00005 0.00340 D86 -3.12342 0.00000 0.00013 -0.00004 0.00010 -3.12332 D87 3.13072 0.00000 -0.00010 0.00004 -0.00006 3.13066 D88 0.00396 -0.00000 -0.00001 -0.00000 -0.00001 0.00394 D89 -2.93217 0.00001 0.00101 0.00053 0.00154 -2.93063 D90 0.21122 0.00001 0.00096 0.00043 0.00139 0.21262 D91 0.22415 0.00001 0.00117 0.00049 0.00166 0.22580 D92 -2.91564 0.00001 0.00112 0.00039 0.00151 -2.91414 D93 -3.14141 -0.00000 -0.00003 -0.00001 -0.00005 -3.14146 D94 0.00070 0.00000 0.00002 -0.00000 0.00002 0.00072 D95 -0.00146 -0.00000 -0.00003 -0.00001 -0.00005 -0.00150 D96 3.14066 0.00000 0.00002 0.00000 0.00002 3.14068 D97 3.13966 0.00000 0.00004 0.00006 0.00010 3.13975 D98 -0.00246 0.00000 -0.00002 0.00004 0.00003 -0.00243 D99 -0.00193 0.00000 0.00002 -0.00001 0.00001 -0.00192 D100 3.13914 -0.00000 -0.00004 -0.00002 -0.00006 3.13908 D101 -3.13033 -0.00000 0.00002 -0.00006 -0.00004 -3.13037 D102 0.02465 -0.00000 0.00008 -0.00004 0.00004 0.02469 D103 0.00946 0.00000 0.00007 0.00004 0.00011 0.00957 D104 -3.11873 0.00000 0.00012 0.00006 0.00019 -3.11855 D105 3.13234 0.00000 -0.00001 0.00007 0.00006 3.13240 D106 -0.00714 0.00000 -0.00002 0.00007 0.00005 -0.00708 D107 -0.00750 -0.00000 -0.00006 -0.00003 -0.00009 -0.00758 D108 3.13621 -0.00000 -0.00006 -0.00003 -0.00009 3.13612 D109 -0.00502 -0.00000 -0.00004 -0.00004 -0.00008 -0.00510 D110 -3.14001 0.00000 0.00001 0.00002 0.00002 -3.13998 D111 3.12338 -0.00000 -0.00009 -0.00006 -0.00015 3.12323 D112 -0.01160 -0.00000 -0.00005 -0.00001 -0.00005 -0.01166 D113 0.00113 0.00000 0.00001 0.00002 0.00003 0.00116 D114 -3.13858 -0.00000 0.00001 -0.00003 -0.00002 -3.13860 D115 3.14058 0.00000 0.00001 0.00002 0.00004 3.14061 D116 0.00087 -0.00000 0.00002 -0.00003 -0.00002 0.00085 D117 -0.00149 0.00000 -0.00001 0.00004 0.00002 -0.00147 D118 -3.14022 0.00000 0.00000 0.00008 0.00008 -3.14014 D119 3.13351 -0.00000 -0.00006 -0.00002 -0.00008 3.13344 D120 -0.00521 0.00000 -0.00004 0.00003 -0.00002 -0.00523 D121 0.00343 -0.00000 0.00003 -0.00003 0.00000 0.00343 D122 -3.14104 -0.00000 0.00001 -0.00007 -0.00006 -3.14110 D123 -3.14004 0.00000 0.00003 0.00003 0.00005 -3.13999 D124 -0.00132 -0.00000 0.00001 -0.00002 -0.00001 -0.00133 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.005457 0.000006 NO RMS Displacement 0.000926 0.000004 NO Predicted change in Energy=-5.713036D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758873 -1.709558 2.594961 2 9 0 -3.549820 -0.981488 1.771173 3 9 0 -6.992865 -0.952590 -1.393485 4 8 0 -0.814746 0.231745 -1.270356 5 7 0 -2.111990 2.017602 0.699992 6 7 0 1.553769 -1.055804 0.250731 7 7 0 -1.845050 2.724632 -0.422603 8 7 0 -3.651857 3.570963 0.628679 9 7 0 8.626284 1.001414 -1.667542 10 6 0 -1.512554 -0.224355 -0.138155 11 6 0 -0.879695 -1.584496 0.284411 12 6 0 -1.359948 0.815554 0.999626 13 6 0 -2.998311 -0.432337 -0.467761 14 6 0 -0.817272 -2.562266 -0.893507 15 6 0 0.487377 -1.413752 0.895997 16 6 0 -3.943153 -0.795952 0.490093 17 6 0 -3.470519 -0.255088 -1.768177 18 6 0 2.656028 -0.987518 1.076612 19 6 0 -5.286766 -0.976692 0.212882 20 6 0 -4.810163 -0.426371 -2.099522 21 6 0 -3.195401 2.528341 1.302946 22 6 0 2.413463 -1.305899 2.384210 23 6 0 -5.696472 -0.784188 -1.097184 24 6 0 3.950548 -0.574724 0.500745 25 6 0 -2.795293 3.643707 -0.418916 26 6 0 5.148672 -0.721643 1.210514 27 6 0 3.985651 -0.020841 -0.784658 28 6 0 6.353043 -0.316071 0.658538 29 6 0 5.184902 0.386207 -1.347708 30 6 0 6.374341 0.241300 -0.625266 31 6 0 7.619801 0.661359 -1.202188 32 1 0 -1.533285 -2.001961 1.055403 33 1 0 -0.304785 1.078008 1.097416 34 1 0 -1.723927 0.427370 1.949826 35 1 0 -0.155440 -2.176572 -1.669615 36 1 0 -1.812174 -2.712433 -1.319361 37 1 0 -0.436556 -3.528910 -0.555542 38 1 0 -1.007298 1.179726 -1.369525 39 1 0 -2.756244 0.018093 -2.535047 40 1 0 -5.984352 -1.255504 0.992163 41 1 0 -5.164547 -0.286373 -3.113387 42 1 0 -3.603032 2.118156 2.215485 43 1 0 3.097894 -1.313162 3.219413 44 1 0 -2.865056 4.390533 -1.196427 45 1 0 5.149865 -1.167498 2.198980 46 1 0 3.058819 0.087803 -1.335287 47 1 0 7.276587 -0.434460 1.213613 48 1 0 5.204252 0.816811 -2.342418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446746 0.000000 3 F 8.750437 4.676587 0.000000 4 O 4.602783 4.266552 6.291818 0.000000 5 N 5.071931 3.494185 6.085034 2.958783 0.000000 6 N 2.560209 5.325776 8.703968 3.095376 4.804732 7 N 5.962227 4.631870 6.400357 2.827489 1.353280 8 N 7.155747 4.694733 5.976121 4.775554 2.188426 9 N 9.349570 12.806802 15.743286 9.480675 11.043024 10 C 3.851640 2.892964 5.669215 1.406003 2.467425 11 C 2.835346 3.115068 6.370674 2.391705 3.829669 12 C 3.662061 2.936015 6.370485 2.406428 1.449229 13 C 5.012783 2.370349 4.133291 2.419322 2.855068 14 C 3.921830 4.131126 6.401484 2.819312 5.019036 15 C 1.745763 4.153522 7.836353 3.016003 4.309213 16 C 5.232036 1.352887 3.587917 3.733935 3.363525 17 C 6.248217 3.613993 3.610240 2.745535 3.619748 18 C 2.534941 6.244598 9.960107 4.363615 5.648591 19 C 6.539201 2.333512 2.343453 4.864081 4.391159 20 C 7.395871 4.108394 2.353631 4.133279 4.592431 21 C 5.938465 3.558616 5.814495 4.190914 1.340966 22 C 1.716108 6.003483 10.142723 5.112880 5.861908 23 C 7.493980 3.588108 1.340443 4.989325 4.891665 24 C 3.982509 7.618068 11.112569 5.147350 6.596530 25 C 7.097393 5.172836 6.300424 4.035964 2.088797 26 C 4.707760 8.720414 12.419786 6.528861 7.776973 27 C 4.968469 8.014889 11.034792 4.831512 6.598534 28 C 6.081634 9.987364 13.517738 7.442979 8.780918 29 C 6.287019 9.375147 12.251224 6.002135 7.752364 30 C 6.760857 10.282368 13.442386 7.217978 8.770938 31 C 8.192186 11.674770 14.702770 8.445756 10.008268 32 H 2.776640 2.370676 6.074969 3.303770 4.076531 33 H 3.338343 3.902015 7.420131 2.565652 2.075276 34 H 3.338706 2.313154 6.390910 3.351784 2.059494 35 H 4.386420 4.978862 6.951601 2.528652 5.199444 36 H 4.789359 3.945502 5.471938 3.108931 5.151787 37 H 3.829460 4.647083 7.093995 3.846624 5.928511 38 H 5.213873 4.582494 6.354082 0.972408 2.491040 39 H 6.454286 4.491376 4.493812 2.326908 3.857276 40 H 6.945949 2.570776 2.607714 5.835728 5.078757 41 H 8.348508 5.191286 2.597047 4.752470 5.400765 42 H 5.815635 3.131778 5.826244 4.846047 2.128388 43 H 2.453179 6.811718 11.101003 6.152522 6.677152 44 H 8.044787 6.175287 6.754747 4.637322 3.129587 45 H 4.442008 8.712183 12.664829 7.040650 8.070090 46 H 4.895621 7.380216 10.105551 3.876782 5.882495 47 H 6.783406 10.854548 14.514913 8.490206 9.717087 48 H 7.107858 9.838155 12.361267 6.141657 8.014084 6 7 8 9 10 6 N 0.000000 7 N 5.128065 0.000000 8 N 6.974838 2.255222 0.000000 9 N 7.611333 10.684952 12.752567 0.000000 10 C 3.200762 2.981273 4.423697 10.326547 0.000000 11 C 2.490461 4.472176 5.863631 10.042942 1.558543 12 C 3.542961 2.429534 3.603156 10.337947 1.548950 13 C 4.650416 3.361324 4.201871 11.773968 1.536024 14 C 3.033240 5.406419 6.925925 10.123225 2.553391 15 C 1.296799 4.930025 6.484759 8.868290 2.546342 16 C 5.508264 4.198757 4.378813 12.879311 2.574729 17 C 5.473628 3.651225 4.518459 12.162301 2.547850 18 C 1.379027 6.023903 7.795499 6.865143 4.408531 19 C 6.841098 5.094021 4.850462 14.178218 3.864443 20 C 6.813187 4.640342 4.976287 13.518998 3.842134 21 C 6.042174 2.199886 1.322895 12.284443 3.533565 22 C 2.313731 6.500639 7.978332 7.767852 4.790164 23 C 7.379475 5.253602 5.111399 14.444897 4.328779 24 C 2.457334 6.732553 8.660234 5.389637 5.511482 25 C 6.438026 1.321997 1.355156 11.789538 4.084868 26 C 3.735796 7.965929 9.808890 4.831761 6.814553 27 C 2.838526 6.454904 8.557460 4.833215 5.539823 28 C 4.873042 8.810419 10.733497 3.509137 7.906374 29 C 4.221319 7.466209 9.598807 3.510538 6.833134 30 C 5.068309 8.588736 10.638782 2.595257 7.915631 31 C 6.469649 9.718449 11.784233 1.159828 9.236696 32 H 3.327554 4.962095 5.977285 10.938534 2.141237 33 H 2.953685 2.719236 4.199694 9.349591 2.163675 34 H 3.978696 3.304619 3.917209 10.979151 2.197519 35 H 2.804504 5.332131 7.109237 9.339072 2.828123 36 H 4.066839 5.510620 6.830840 11.084913 2.770479 37 H 3.275320 6.411576 7.883448 10.192911 3.500295 38 H 3.765885 1.996303 4.087118 9.639840 1.934683 39 H 5.243093 3.552189 4.840886 11.457811 2.711205 40 H 7.577128 5.914124 5.372842 15.021264 4.726295 41 H 7.552820 5.227382 5.583040 13.926086 4.710934 42 H 6.366072 3.227665 2.151972 12.879487 3.923911 43 H 3.356133 7.348521 8.725006 7.733220 5.806462 44 H 7.161206 2.101057 2.149829 11.989953 4.924062 45 H 4.091461 8.423195 10.118754 5.633796 7.123169 46 H 2.467481 5.642144 7.811706 5.651703 4.735823 47 H 5.836425 9.790880 11.654032 3.490626 8.894966 48 H 4.853569 7.551035 9.738760 3.492827 7.145508 11 12 13 14 15 11 C 0.000000 12 C 2.549983 0.000000 13 C 2.526216 2.528772 0.000000 14 C 1.532130 3.910003 3.078115 0.000000 15 C 1.507341 2.897094 3.869500 2.494698 0.000000 16 C 3.169997 3.086993 1.393709 3.847772 4.491774 17 C 3.562697 3.641636 1.394804 3.623236 4.909711 18 C 3.672234 4.402846 5.887687 4.292437 2.217509 19 C 4.449362 4.387598 2.448801 4.869756 5.830815 20 C 4.740566 4.801154 2.438337 4.686118 6.165386 21 C 4.828595 2.528741 3.455411 6.032760 5.410042 22 C 3.915567 4.544917 6.179332 4.770696 2.436436 23 C 5.074509 5.075552 2.792857 5.197081 6.527566 24 C 4.939401 5.512089 7.017472 5.350361 3.585212 25 C 5.612334 3.474323 4.081389 6.530843 6.171127 26 C 6.159820 6.691007 8.323078 6.588420 4.722881 27 C 5.221065 5.697250 7.003247 5.434957 4.123436 28 C 7.352644 7.803022 9.419654 7.672526 5.972213 29 C 6.582312 6.966303 8.270991 6.702678 5.508249 30 C 7.535388 7.923967 9.398148 7.723421 6.301570 31 C 8.916012 9.247035 10.699526 9.037214 7.718804 32 H 1.093565 2.823394 2.632498 2.150550 2.110563 33 H 2.842609 1.091702 3.462081 4.180672 2.622395 34 H 2.744802 1.089059 2.864939 4.224274 3.064335 35 H 2.166407 4.186706 3.545239 1.090470 2.752721 36 H 2.171139 4.246046 2.707578 1.092580 3.447074 37 H 2.163941 4.705908 4.019833 1.092504 2.726630 38 H 3.223773 2.422779 2.715890 3.776931 3.754034 39 H 3.746875 3.883233 2.129590 3.621121 4.933894 40 H 5.163978 5.066996 3.424240 5.653503 6.474377 41 H 5.620508 5.710174 3.422458 5.385755 7.020711 42 H 4.985503 2.864701 3.751068 6.271574 5.562991 43 H 4.950664 5.415833 7.178775 5.814198 3.496167 44 H 6.468038 4.457406 4.879425 7.254419 7.021878 45 H 6.339957 6.910037 8.604925 6.864079 4.847391 46 H 4.575139 5.050439 6.141007 4.716155 3.720969 47 H 8.289206 8.729150 10.411558 8.630068 6.866824 48 H 7.048469 7.366001 8.506277 7.055229 6.140981 16 17 18 19 20 16 C 0.000000 17 C 2.369747 0.000000 18 C 6.627963 6.794398 0.000000 19 C 1.383767 2.782816 7.989626 0.000000 20 C 2.755794 1.390603 8.133063 2.424296 0.000000 21 C 3.502968 4.153909 6.830206 4.224607 4.786916 22 C 6.652390 7.277896 1.367486 8.007283 8.547409 23 C 2.365104 2.384334 8.633134 1.386070 1.385012 24 C 7.896807 7.766750 1.475738 9.250536 9.139664 25 C 4.674874 4.180554 7.307650 5.287219 4.842486 26 C 9.120625 9.131304 2.510357 10.486119 10.498663 27 C 8.067944 7.524403 2.483281 9.374778 8.902790 28 C 10.308749 10.119043 3.780681 11.667056 11.499402 29 C 9.385969 8.689325 3.762931 10.674680 10.056185 30 C 10.429314 9.923402 4.269921 11.754464 11.300989 31 C 11.776649 11.142505 5.705327 13.086830 12.509691 32 H 2.753452 3.844092 4.310440 3.981161 4.813934 33 H 4.137425 4.473325 3.610158 5.461166 5.725557 34 H 2.924432 4.164118 4.684914 4.205020 5.162456 35 H 4.573535 3.832957 4.106088 5.595893 4.991440 36 H 3.389409 2.998348 5.355450 4.175328 3.850022 37 H 4.567126 4.625292 4.322809 5.534333 5.580149 38 H 3.997590 2.878379 4.909225 5.046583 4.192162 39 H 3.350058 1.083008 6.583921 3.865780 2.146117 40 H 2.151686 3.865186 8.644947 1.082423 3.409500 41 H 3.838820 2.163400 8.899948 3.399344 1.083102 42 H 3.403628 4.638901 7.079412 4.052587 5.152772 43 H 7.569217 8.315024 2.211987 8.913752 9.571564 44 H 5.559340 4.719669 8.035701 6.054580 5.272721 45 H 9.259661 9.533197 2.740680 10.625642 10.873295 46 H 7.289763 6.552650 2.671293 8.554459 7.922709 47 H 11.248854 11.154530 4.655557 12.614806 12.532616 48 H 9.710774 8.759587 4.630206 10.945669 10.094207 21 22 23 24 25 21 C 0.000000 22 C 6.879672 0.000000 23 C 4.794667 8.841004 0.000000 24 C 7.831802 2.538638 9.780708 0.000000 25 C 2.090200 7.712798 5.336960 8.009201 0.000000 26 C 8.955138 3.033197 11.088126 1.400307 9.209664 27 C 7.900882 3.763625 9.717195 1.400100 7.716468 28 C 9.983924 4.413387 12.185751 2.421525 10.026605 29 C 9.046778 4.946848 10.947005 2.421528 8.669342 30 C 10.026391 5.209541 12.123484 2.794381 9.782696 31 C 11.257438 6.621050 13.394916 4.229811 10.861957 32 H 4.831930 4.222210 4.842389 5.693599 5.969912 33 H 3.240582 3.837672 6.111820 4.603846 3.883903 34 H 2.645330 4.506762 5.151045 5.941691 4.135648 35 H 6.341426 4.877585 5.741903 4.912791 6.512198 36 H 6.021256 5.792304 4.342265 6.410269 6.494447 37 H 6.910535 4.659027 5.957650 5.393481 7.551738 38 H 3.707919 5.654243 5.091118 5.581777 3.189324 39 H 4.606994 7.257955 3.369874 7.385697 4.198168 40 H 4.710871 8.512557 2.161107 9.970315 6.013609 41 H 5.595011 9.417496 2.143791 9.809691 5.321566 42 H 1.080343 6.924654 4.876461 8.200518 3.149573 43 H 7.618107 1.079844 9.810897 2.943377 8.516903 44 H 3.134287 8.551787 5.899535 8.601548 1.080343 45 H 9.170909 2.746153 11.342604 2.161884 9.650213 46 H 7.213305 4.024120 8.801829 2.145958 6.910486 47 H 10.883414 5.077369 13.181896 3.404467 10.988147 48 H 9.315159 5.885185 11.087813 3.404662 8.699651 26 27 28 29 30 26 C 0.000000 27 C 2.413391 0.000000 28 C 1.385524 2.788283 0.000000 29 C 2.788036 1.385972 2.425442 0.000000 30 C 2.408238 2.408311 1.399739 1.399173 0.000000 31 C 3.720256 3.721125 2.454047 2.454713 1.435430 32 H 6.805279 6.145675 8.074274 7.524117 8.389721 33 H 5.743843 4.812226 6.816359 6.049288 6.948268 34 H 7.007098 6.346462 8.213256 7.655544 8.499862 35 H 6.208507 4.751732 7.158360 5.932177 7.040938 36 H 7.669217 6.414464 8.736441 7.652545 8.730712 37 H 6.495727 5.649332 7.608875 6.896119 7.785092 38 H 6.940301 5.168459 7.779786 6.242875 7.478179 39 H 8.778617 6.965523 9.658662 8.037853 9.330844 40 H 11.147955 10.202080 12.377607 11.529200 12.553636 41 H 11.191428 9.445613 12.119537 10.520508 11.815884 42 H 9.255633 8.435892 10.366917 9.639698 10.542316 43 H 2.931085 4.300092 4.260078 5.301137 5.285169 44 H 9.805485 8.158551 10.515054 8.992182 10.144398 45 H 1.084367 3.401810 2.132024 3.872237 3.385324 46 H 3.391724 1.083519 3.871739 2.146958 3.394168 47 H 2.147209 3.872264 1.084001 3.407199 2.156890 48 H 3.872113 2.147851 3.407181 1.084086 2.156139 31 32 33 34 35 31 C 0.000000 32 H 9.796375 0.000000 33 H 8.262012 3.316201 0.000000 34 H 9.863833 2.595764 1.778735 0.000000 35 H 8.290158 3.058540 4.274465 4.726629 0.000000 36 H 10.017902 2.494404 4.741358 4.533623 1.776117 37 H 9.103921 2.475789 4.896257 4.856578 1.774543 38 H 8.644278 4.034857 2.567035 3.478174 3.475694 39 H 10.481059 4.297391 4.508642 4.620311 3.511368 40 H 13.912674 4.513667 6.141159 4.679786 6.473765 41 H 12.961112 5.788619 6.573407 6.163069 5.545131 42 H 11.821790 4.754472 3.634614 2.541725 6.739776 43 H 6.625476 5.158023 4.668918 5.281218 5.935676 44 H 11.128297 6.907122 4.773837 5.187268 7.119887 45 H 4.584020 6.831441 6.000745 7.060786 6.643080 46 H 4.598830 5.583004 4.267597 5.812223 3.945964 47 H 2.674829 8.949633 7.731640 9.071605 8.159840 48 H 2.675662 8.055127 6.500013 8.159331 6.175702 36 37 38 39 40 36 H 0.000000 37 H 1.772676 0.000000 38 H 3.974826 4.812438 0.000000 39 H 3.134474 4.677672 2.401383 0.000000 40 H 4.987269 6.192076 6.023203 4.948124 0.000000 41 H 4.510288 6.277779 4.740592 2.495416 4.297305 42 H 6.247951 7.042337 4.524465 5.262591 4.306829 43 H 6.831339 5.626025 6.642699 8.316067 9.351532 44 H 7.181629 8.308184 3.713558 4.574055 6.811583 45 H 7.952077 6.661213 7.493620 9.291027 11.199774 46 H 5.618554 5.089819 4.210318 5.937949 9.434004 47 H 9.706220 8.496947 8.826152 10.719839 13.288177 48 H 7.920381 7.341453 6.297744 8.002783 11.857435 41 42 43 44 45 41 H 0.000000 42 H 6.051195 0.000000 43 H 10.460716 7.595013 0.000000 44 H 5.553003 4.165267 9.358876 0.000000 45 H 11.635494 9.349278 2.296320 10.327606 0.000000 46 H 8.421721 7.817325 4.765451 7.322913 4.294100 47 H 13.172952 11.219880 4.717714 11.486591 2.455858 48 H 10.455783 10.001811 6.317238 8.899354 4.956283 46 47 48 46 H 0.000000 47 H 4.955726 0.000000 48 H 2.479647 4.301815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833371 0.0627905 0.0597298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.5920074727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5498690456 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000003 0.000062 -0.000032 Rot= 1.000000 0.000020 0.000005 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2385 713. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273034 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004962 0.000003848 0.000007642 2 9 -0.000002728 -0.000004335 0.000010302 3 9 -0.000005626 0.000002685 -0.000003151 4 8 -0.000022032 0.000005240 0.000005041 5 7 -0.000015795 0.000006486 0.000003203 6 7 -0.000012671 0.000000197 -0.000002780 7 7 0.000002011 0.000010823 0.000015300 8 7 0.000000578 -0.000002721 0.000004441 9 7 0.000001878 -0.000006962 -0.000003165 10 6 0.000002718 -0.000001427 -0.000002712 11 6 0.000006716 -0.000005595 -0.000001842 12 6 -0.000002898 -0.000005378 -0.000005144 13 6 0.000001978 -0.000002868 0.000018257 14 6 -0.000000854 0.000009694 0.000007768 15 6 -0.000001489 -0.000006945 -0.000021225 16 6 0.000010567 0.000002814 -0.000025613 17 6 -0.000003493 0.000003904 -0.000004126 18 6 0.000019072 -0.000000098 0.000012117 19 6 -0.000018621 -0.000000674 -0.000009597 20 6 0.000007678 0.000003600 -0.000002771 21 6 0.000005732 -0.000006371 0.000019238 22 6 -0.000005068 -0.000002644 -0.000010767 23 6 0.000005874 -0.000004809 0.000019116 24 6 -0.000002395 -0.000002965 -0.000004317 25 6 0.000011541 -0.000002074 -0.000022416 26 6 -0.000012283 -0.000003719 -0.000004429 27 6 0.000000127 -0.000001738 0.000019857 28 6 0.000009285 0.000006537 -0.000017360 29 6 0.000003327 0.000004653 -0.000008744 30 6 -0.000002998 -0.000013549 0.000010731 31 6 0.000002369 0.000020017 0.000001552 32 1 -0.000002247 -0.000002599 -0.000002111 33 1 0.000000057 0.000003315 -0.000000437 34 1 0.000005977 -0.000000405 -0.000000812 35 1 -0.000000967 0.000000851 -0.000003640 36 1 -0.000001821 -0.000000907 -0.000004753 37 1 0.000002613 -0.000001169 -0.000005301 38 1 0.000009773 -0.000002483 0.000004641 39 1 -0.000001062 0.000004114 -0.000000285 40 1 0.000002934 -0.000000297 -0.000000379 41 1 0.000000370 0.000003250 0.000002314 42 1 0.000002609 -0.000008481 0.000004875 43 1 0.000000779 -0.000002797 -0.000002224 44 1 -0.000001517 0.000003267 0.000004913 45 1 -0.000000960 -0.000003512 0.000000010 46 1 -0.000003355 0.000002355 -0.000002200 47 1 -0.000001775 -0.000001095 -0.000002543 48 1 0.000001130 0.000000967 0.000003526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025613 RMS 0.000007813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023882 RMS 0.000004612 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -4.99D-08 DEPred=-5.71D-08 R= 8.73D-01 Trust test= 8.73D-01 RLast= 3.93D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00181 0.00339 0.00523 0.00681 0.00753 Eigenvalues --- 0.00963 0.00989 0.01265 0.01507 0.01641 Eigenvalues --- 0.01701 0.01764 0.01797 0.01888 0.02028 Eigenvalues --- 0.02091 0.02108 0.02155 0.02159 0.02178 Eigenvalues --- 0.02189 0.02195 0.02205 0.02214 0.02218 Eigenvalues --- 0.02218 0.02245 0.02252 0.02278 0.02288 Eigenvalues --- 0.02300 0.02422 0.02501 0.02516 0.02540 Eigenvalues --- 0.02772 0.03789 0.03884 0.04877 0.05057 Eigenvalues --- 0.05452 0.05620 0.05688 0.05837 0.06440 Eigenvalues --- 0.07174 0.07780 0.08253 0.09285 0.12649 Eigenvalues --- 0.14786 0.15687 0.15927 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16005 Eigenvalues --- 0.16025 0.16044 0.16088 0.16266 0.16950 Eigenvalues --- 0.17613 0.18930 0.20240 0.21961 0.22347 Eigenvalues --- 0.22705 0.23171 0.23538 0.23758 0.23941 Eigenvalues --- 0.24218 0.24539 0.24844 0.24920 0.24983 Eigenvalues --- 0.25016 0.25227 0.25689 0.25885 0.26941 Eigenvalues --- 0.27419 0.28558 0.29019 0.29554 0.30197 Eigenvalues --- 0.31463 0.32643 0.33100 0.33607 0.34499 Eigenvalues --- 0.34544 0.34586 0.34658 0.34860 0.35176 Eigenvalues --- 0.35360 0.35490 0.35493 0.35568 0.35596 Eigenvalues --- 0.35665 0.35759 0.35896 0.36049 0.36082 Eigenvalues --- 0.36409 0.39553 0.40418 0.41972 0.42547 Eigenvalues --- 0.43074 0.43449 0.45008 0.45698 0.46620 Eigenvalues --- 0.46708 0.46931 0.47623 0.47666 0.47749 Eigenvalues --- 0.48225 0.48627 0.49607 0.50209 0.52163 Eigenvalues --- 0.53008 0.53432 0.54919 0.56683 0.61409 Eigenvalues --- 0.62447 0.65773 1.28226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.38939631D-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. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.18034 0.24448 -0.38616 -0.12456 0.08590 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00043518 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29901 0.00001 0.00003 0.00002 0.00005 3.29907 R2 3.24297 -0.00000 -0.00002 0.00001 -0.00002 3.24296 R3 2.55659 0.00001 -0.00000 0.00002 0.00002 2.55660 R4 2.53307 0.00001 -0.00001 -0.00000 -0.00001 2.53306 R5 2.65696 -0.00001 -0.00000 -0.00002 -0.00003 2.65693 R6 1.83759 -0.00001 -0.00000 -0.00001 -0.00001 1.83758 R7 2.55733 0.00000 -0.00004 0.00002 -0.00002 2.55731 R8 2.73865 0.00000 0.00002 -0.00002 -0.00000 2.73864 R9 2.53406 -0.00001 0.00001 -0.00001 -0.00000 2.53405 R10 2.45059 -0.00000 0.00001 -0.00001 0.00000 2.45060 R11 2.60598 0.00001 0.00001 0.00002 0.00003 2.60601 R12 2.49821 -0.00001 0.00001 -0.00002 -0.00001 2.49820 R13 2.49991 0.00001 0.00001 0.00001 0.00002 2.49992 R14 2.56087 0.00001 0.00001 0.00002 0.00003 2.56090 R15 2.19176 0.00000 0.00001 -0.00000 0.00001 2.19177 R16 2.94522 0.00000 -0.00003 0.00005 0.00002 2.94524 R17 2.92709 -0.00000 0.00002 -0.00002 0.00000 2.92709 R18 2.90266 0.00000 -0.00001 0.00001 0.00000 2.90267 R19 2.89531 -0.00001 -0.00002 -0.00000 -0.00002 2.89528 R20 2.84846 -0.00000 -0.00001 0.00000 -0.00001 2.84845 R21 2.06654 0.00000 -0.00001 -0.00000 -0.00001 2.06653 R22 2.06302 0.00000 -0.00001 0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00001 -0.00001 -0.00000 2.05802 R24 2.63373 -0.00000 -0.00002 0.00000 -0.00002 2.63371 R25 2.63580 0.00000 0.00002 0.00000 0.00002 2.63582 R26 2.06069 0.00000 0.00001 -0.00000 0.00001 2.06070 R27 2.06468 0.00000 -0.00001 0.00001 -0.00000 2.06468 R28 2.06453 0.00000 -0.00000 0.00000 0.00000 2.06453 R29 2.61494 0.00001 -0.00001 0.00001 0.00001 2.61495 R30 2.62786 -0.00001 -0.00001 -0.00001 -0.00002 2.62784 R31 2.04659 0.00000 -0.00000 0.00000 0.00000 2.04659 R32 2.58417 -0.00001 0.00000 -0.00002 -0.00002 2.58416 R33 2.78874 -0.00001 -0.00001 -0.00001 -0.00002 2.78872 R34 2.61929 -0.00001 0.00001 -0.00002 -0.00001 2.61928 R35 2.04548 -0.00000 0.00000 -0.00000 -0.00000 2.04548 R36 2.61729 0.00000 0.00002 0.00000 0.00002 2.61731 R37 2.04677 -0.00000 0.00000 -0.00000 0.00000 2.04677 R38 2.04155 0.00000 -0.00001 0.00001 -0.00000 2.04155 R39 2.04061 -0.00000 -0.00000 0.00000 0.00000 2.04061 R40 2.64620 -0.00001 0.00001 -0.00001 -0.00000 2.64619 R41 2.64581 -0.00001 -0.00000 -0.00001 -0.00001 2.64580 R42 2.04155 0.00000 -0.00001 0.00001 0.00000 2.04155 R43 2.61826 0.00001 0.00002 0.00001 0.00002 2.61828 R44 2.04916 0.00000 -0.00002 0.00001 -0.00001 2.04915 R45 2.61911 0.00001 -0.00000 0.00001 0.00000 2.61911 R46 2.04755 0.00000 -0.00000 0.00001 0.00000 2.04756 R47 2.64512 -0.00001 0.00000 -0.00001 -0.00001 2.64511 R48 2.04846 -0.00000 -0.00001 -0.00000 -0.00001 2.04846 R49 2.64405 -0.00000 0.00002 -0.00000 0.00001 2.64406 R50 2.04863 -0.00000 -0.00001 -0.00000 -0.00001 2.04862 R51 2.71257 0.00001 -0.00002 0.00001 -0.00000 2.71257 A1 1.56137 0.00000 -0.00002 0.00001 -0.00001 1.56136 A2 1.87559 0.00001 -0.00003 0.00004 0.00001 1.87560 A3 2.09728 -0.00001 0.00004 -0.00004 -0.00000 2.09728 A4 1.91067 0.00001 -0.00002 0.00003 0.00001 1.91069 A5 2.26817 0.00000 0.00001 0.00001 0.00002 2.26818 A6 1.95299 0.00000 -0.00004 0.00003 -0.00001 1.95298 A7 1.79171 0.00001 -0.00002 0.00003 0.00001 1.79172 A8 1.79079 0.00001 -0.00009 0.00009 0.00000 1.79079 A9 1.87538 0.00000 0.00001 0.00001 0.00002 1.87540 A10 1.90162 -0.00000 0.00010 -0.00009 0.00000 1.90162 A11 1.92964 -0.00001 0.00004 -0.00008 -0.00004 1.92960 A12 1.92489 -0.00000 -0.00008 0.00006 -0.00002 1.92487 A13 1.91005 0.00000 -0.00006 0.00006 0.00000 1.91005 A14 1.92178 0.00001 -0.00001 0.00004 0.00003 1.92182 A15 1.94447 0.00000 0.00003 -0.00001 0.00002 1.94449 A16 1.95997 -0.00000 -0.00002 0.00000 -0.00002 1.95995 A17 1.85627 0.00000 -0.00006 0.00003 -0.00003 1.85624 A18 1.92546 0.00000 -0.00001 -0.00001 -0.00002 1.92544 A19 1.89944 -0.00000 0.00002 -0.00001 0.00001 1.89945 A20 1.87469 0.00000 0.00005 -0.00001 0.00004 1.87473 A21 1.93249 0.00000 0.00004 -0.00005 -0.00001 1.93248 A22 1.89724 -0.00001 0.00001 -0.00004 -0.00003 1.89720 A23 1.87822 0.00000 -0.00000 0.00005 0.00004 1.87826 A24 1.89909 0.00000 0.00001 -0.00000 0.00001 1.89910 A25 1.94837 -0.00000 -0.00004 0.00004 -0.00000 1.94837 A26 1.90770 -0.00000 -0.00002 0.00001 -0.00001 1.90769 A27 2.14551 0.00002 -0.00002 0.00009 0.00006 2.14557 A28 2.10636 -0.00002 0.00003 -0.00007 -0.00004 2.10632 A29 2.03130 -0.00001 -0.00001 -0.00002 -0.00002 2.03128 A30 1.92430 0.00000 0.00003 -0.00001 0.00002 1.92431 A31 1.92866 0.00000 -0.00001 0.00002 0.00001 1.92867 A32 1.91880 0.00000 -0.00002 0.00001 -0.00001 1.91879 A33 1.90061 -0.00000 -0.00000 -0.00001 -0.00001 1.90061 A34 1.89823 -0.00000 0.00001 -0.00001 -0.00001 1.89823 A35 1.89261 -0.00000 -0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 0.00003 -0.00003 0.00000 1.98573 A37 2.11380 -0.00000 -0.00002 0.00001 -0.00001 2.11379 A38 2.18362 0.00001 -0.00000 0.00002 0.00001 2.18364 A39 2.08228 0.00001 -0.00003 0.00003 -0.00000 2.08228 A40 2.04214 -0.00001 0.00001 -0.00004 -0.00003 2.04212 A41 2.15875 0.00000 0.00002 0.00001 0.00003 2.15877 A42 2.13251 0.00000 -0.00000 0.00001 0.00001 2.13252 A43 2.05890 0.00000 0.00002 -0.00001 0.00000 2.05890 A44 2.09175 -0.00000 -0.00002 0.00001 -0.00001 2.09174 A45 2.00353 -0.00000 0.00002 -0.00001 0.00001 2.00353 A46 2.07293 0.00000 -0.00001 0.00001 0.00001 2.07294 A47 2.20664 0.00000 -0.00001 -0.00000 -0.00001 2.20663 A48 2.04678 -0.00000 -0.00001 0.00000 -0.00001 2.04678 A49 2.11202 -0.00000 0.00001 -0.00001 0.00000 2.11202 A50 2.12438 0.00000 -0.00000 0.00001 0.00001 2.12439 A51 2.06674 0.00000 0.00000 0.00001 0.00001 2.06675 A52 2.12037 -0.00000 -0.00000 0.00000 -0.00000 2.12037 A53 2.09607 -0.00000 0.00000 -0.00001 -0.00001 2.09607 A54 1.92813 -0.00001 0.00006 -0.00007 -0.00001 1.92812 A55 2.14128 -0.00000 -0.00007 0.00001 -0.00005 2.14123 A56 2.21376 0.00001 0.00001 0.00006 0.00006 2.21383 A57 1.92113 0.00000 0.00001 0.00000 0.00002 1.92115 A58 2.11126 -0.00000 -0.00001 0.00001 0.00000 2.11127 A59 2.25070 -0.00000 -0.00001 -0.00002 -0.00002 2.25067 A60 2.06844 0.00000 0.00001 0.00001 0.00002 2.06845 A61 2.08447 -0.00000 -0.00000 -0.00000 -0.00001 2.08447 A62 2.13028 -0.00000 -0.00000 -0.00001 -0.00001 2.13026 A63 2.12164 0.00000 0.00001 -0.00000 0.00000 2.12164 A64 2.08393 0.00000 -0.00002 0.00001 -0.00001 2.08392 A65 2.07762 -0.00000 0.00001 -0.00000 0.00001 2.07762 A66 2.00333 -0.00001 0.00006 -0.00008 -0.00001 2.00332 A67 2.12351 0.00001 -0.00004 0.00004 0.00001 2.12352 A68 2.15633 0.00000 -0.00003 0.00003 0.00001 2.15633 A69 2.10727 0.00000 -0.00001 0.00000 -0.00001 2.10726 A70 2.10148 -0.00000 -0.00000 -0.00001 -0.00001 2.10147 A71 2.07437 0.00000 0.00001 0.00001 0.00002 2.07438 A72 2.10697 0.00000 0.00001 0.00000 0.00001 2.10698 A73 2.07690 -0.00000 0.00000 -0.00001 -0.00000 2.07690 A74 2.09931 -0.00000 -0.00001 0.00000 -0.00001 2.09931 A75 2.08884 0.00000 -0.00002 0.00001 -0.00001 2.08883 A76 2.09973 -0.00000 0.00000 -0.00000 0.00000 2.09973 A77 2.09460 -0.00000 0.00002 -0.00001 0.00001 2.09461 A78 2.08909 -0.00000 -0.00002 0.00000 -0.00002 2.08907 A79 2.10001 0.00000 0.00001 0.00001 0.00002 2.10003 A80 2.09408 -0.00000 0.00002 -0.00001 0.00001 2.09409 A81 2.09656 -0.00000 0.00003 -0.00001 0.00002 2.09658 A82 2.09250 0.00000 -0.00002 0.00000 -0.00001 2.09248 A83 2.09412 0.00000 -0.00001 0.00001 -0.00001 2.09412 A84 3.14112 -0.00000 -0.00018 0.00011 -0.00007 3.14106 A85 3.14064 0.00002 0.00002 0.00053 0.00055 3.14119 D1 0.00694 -0.00000 -0.00004 -0.00006 -0.00010 0.00684 D2 3.14061 -0.00000 -0.00004 0.00003 -0.00002 3.14059 D3 -0.00554 0.00000 0.00005 0.00003 0.00008 -0.00546 D4 3.12257 0.00000 -0.00002 0.00001 -0.00001 3.12256 D5 -2.83966 0.00001 -0.00010 0.00026 0.00016 -2.83949 D6 -0.75416 0.00000 -0.00013 0.00029 0.00015 -0.75400 D7 1.36008 0.00001 -0.00005 0.00022 0.00017 1.36026 D8 3.03698 -0.00000 0.00011 -0.00003 0.00008 3.03706 D9 0.01055 -0.00001 -0.00017 0.00003 -0.00013 0.01042 D10 -1.02906 -0.00000 -0.00007 0.00000 -0.00007 -1.02913 D11 1.05616 -0.00000 -0.00002 -0.00006 -0.00008 1.05608 D12 3.12039 -0.00000 -0.00005 -0.00004 -0.00009 3.12030 D13 1.97072 0.00000 0.00027 -0.00007 0.00019 1.97092 D14 -2.22724 0.00000 0.00032 -0.00013 0.00018 -2.22706 D15 -0.16301 -0.00000 0.00029 -0.00012 0.00017 -0.16284 D16 -0.01676 0.00000 0.00021 -0.00008 0.00012 -0.01664 D17 3.13071 0.00000 0.00001 -0.00003 -0.00002 3.13069 D18 -3.02838 0.00000 -0.00011 -0.00001 -0.00012 -3.02850 D19 0.11909 -0.00000 -0.00030 0.00004 -0.00026 0.11883 D20 -0.00623 0.00000 0.00002 0.00006 0.00009 -0.00615 D21 -3.13953 0.00000 0.00002 -0.00002 0.00000 -3.13953 D22 0.00183 -0.00000 0.00002 -0.00004 -0.00002 0.00180 D23 -3.12661 -0.00000 0.00004 -0.00003 0.00001 -3.12660 D24 -0.00125 0.00000 0.00008 0.00003 0.00011 -0.00114 D25 3.13496 0.00000 0.00006 -0.00003 0.00003 3.13499 D26 0.01479 -0.00000 -0.00015 0.00010 -0.00005 0.01474 D27 -3.13298 0.00000 0.00006 0.00004 0.00010 -3.13288 D28 -0.00837 -0.00000 0.00004 -0.00008 -0.00004 -0.00841 D29 3.13872 0.00000 0.00006 -0.00002 0.00004 3.13876 D30 -0.91473 0.00000 0.00011 -0.00010 0.00001 -0.91472 D31 1.25523 0.00000 0.00009 -0.00011 -0.00001 1.25522 D32 -2.98206 0.00000 0.00010 -0.00010 0.00000 -2.98206 D33 -2.98530 0.00000 0.00003 -0.00002 0.00001 -2.98530 D34 -0.81534 0.00000 0.00001 -0.00003 -0.00002 -0.81536 D35 1.23055 0.00000 0.00002 -0.00003 -0.00000 1.23055 D36 1.18120 -0.00000 0.00012 -0.00015 -0.00003 1.18117 D37 -2.93203 -0.00000 0.00011 -0.00016 -0.00005 -2.93207 D38 -0.88613 -0.00000 0.00012 -0.00015 -0.00003 -0.88617 D39 1.23325 -0.00000 0.00009 -0.00015 -0.00005 1.23319 D40 -0.85086 -0.00000 0.00005 -0.00006 -0.00001 -0.85088 D41 -2.95773 -0.00000 0.00009 -0.00010 -0.00001 -2.95774 D42 -2.99547 -0.00001 0.00012 -0.00016 -0.00004 -2.99552 D43 1.20360 -0.00000 0.00007 -0.00007 -0.00000 1.20360 D44 -0.90327 -0.00000 0.00011 -0.00011 0.00000 -0.90326 D45 -0.88579 -0.00000 -0.00001 -0.00002 -0.00003 -0.88582 D46 -2.96990 0.00000 -0.00006 0.00007 0.00001 -2.96989 D47 1.20642 0.00000 -0.00002 0.00003 0.00002 1.20643 D48 -3.06571 -0.00000 0.00010 -0.00014 -0.00004 -3.06575 D49 0.07072 -0.00000 0.00020 -0.00018 0.00002 0.07074 D50 1.15508 -0.00000 0.00011 -0.00015 -0.00004 1.15505 D51 -1.99167 -0.00000 0.00020 -0.00018 0.00002 -1.99165 D52 -0.96347 -0.00000 0.00025 -0.00029 -0.00004 -0.96351 D53 2.17296 -0.00000 0.00034 -0.00032 0.00002 2.17298 D54 1.11870 -0.00000 -0.00003 -0.00012 -0.00014 1.11856 D55 -0.98329 -0.00000 -0.00003 -0.00011 -0.00015 -0.98344 D56 -3.07178 -0.00000 -0.00002 -0.00013 -0.00014 -3.07193 D57 -1.07058 0.00000 -0.00000 -0.00011 -0.00012 -1.07069 D58 3.11063 0.00000 -0.00001 -0.00011 -0.00012 3.11050 D59 1.02213 -0.00000 0.00000 -0.00013 -0.00012 1.02201 D60 -3.12323 -0.00000 -0.00007 -0.00009 -0.00016 -3.12339 D61 1.05797 -0.00000 -0.00008 -0.00009 -0.00017 1.05781 D62 -1.03052 -0.00000 -0.00006 -0.00011 -0.00017 -1.03069 D63 1.93050 -0.00000 0.00000 -0.00004 -0.00004 1.93046 D64 -1.21996 0.00000 0.00000 0.00005 0.00005 -1.21991 D65 -2.17223 -0.00000 0.00001 -0.00005 -0.00004 -2.17227 D66 0.96049 0.00000 0.00001 0.00004 0.00005 0.96055 D67 -0.10438 -0.00000 0.00006 -0.00007 -0.00001 -0.10438 D68 3.02835 0.00000 0.00006 0.00002 0.00008 3.02843 D69 -0.00329 0.00000 0.00003 0.00004 0.00007 -0.00322 D70 3.13197 0.00000 0.00007 -0.00000 0.00006 3.13203 D71 -3.13993 0.00000 -0.00006 0.00007 0.00001 -3.13992 D72 -0.00467 -0.00000 -0.00002 0.00003 0.00001 -0.00466 D73 -3.13398 -0.00000 -0.00003 -0.00003 -0.00006 -3.13404 D74 0.01526 -0.00000 -0.00005 -0.00002 -0.00007 0.01519 D75 0.00278 -0.00000 0.00006 -0.00006 -0.00001 0.00277 D76 -3.13117 -0.00000 0.00004 -0.00005 -0.00001 -3.13118 D77 3.13839 0.00000 0.00002 -0.00002 -0.00000 3.13839 D78 -0.00158 0.00000 0.00003 -0.00002 0.00001 -0.00158 D79 0.00300 0.00000 -0.00001 0.00001 0.00000 0.00300 D80 -3.13697 0.00000 -0.00001 0.00002 0.00001 -3.13697 D81 0.00059 0.00000 -0.00005 0.00004 -0.00001 0.00058 D82 -3.14092 -0.00000 0.00000 0.00001 0.00001 -3.14092 D83 3.13440 0.00000 -0.00003 0.00003 -0.00000 3.13440 D84 -0.00712 0.00000 0.00002 -0.00000 0.00001 -0.00710 D85 0.00340 -0.00000 -0.00005 -0.00000 -0.00005 0.00335 D86 -3.12332 0.00000 0.00003 0.00002 0.00004 -3.12328 D87 3.13066 -0.00000 -0.00008 -0.00001 -0.00009 3.13058 D88 0.00394 0.00000 -0.00000 0.00001 0.00001 0.00395 D89 -2.93063 0.00000 0.00054 0.00018 0.00072 -2.92991 D90 0.21262 0.00000 0.00045 0.00026 0.00071 0.21333 D91 0.22580 0.00000 0.00057 0.00019 0.00076 0.22656 D92 -2.91414 0.00001 0.00048 0.00026 0.00074 -2.91339 D93 -3.14146 0.00000 -0.00004 0.00004 0.00000 -3.14146 D94 0.00072 -0.00000 0.00002 -0.00004 -0.00002 0.00070 D95 -0.00150 0.00000 -0.00004 0.00003 -0.00000 -0.00151 D96 3.14068 -0.00000 0.00002 -0.00004 -0.00002 3.14066 D97 3.13975 -0.00000 0.00007 -0.00007 0.00000 3.13975 D98 -0.00243 0.00000 0.00001 0.00001 0.00002 -0.00241 D99 -0.00192 -0.00000 0.00002 -0.00003 -0.00001 -0.00193 D100 3.13908 0.00000 -0.00004 0.00004 0.00000 3.13909 D101 -3.13037 0.00000 -0.00004 0.00004 0.00000 -3.13037 D102 0.02469 0.00000 -0.00001 0.00004 0.00003 0.02472 D103 0.00957 -0.00000 0.00005 -0.00004 0.00002 0.00959 D104 -3.11855 -0.00000 0.00008 -0.00004 0.00004 -3.11851 D105 3.13240 -0.00000 0.00005 -0.00004 0.00001 3.13241 D106 -0.00708 -0.00000 0.00004 -0.00004 0.00001 -0.00708 D107 -0.00758 0.00000 -0.00004 0.00004 -0.00001 -0.00759 D108 3.13612 0.00000 -0.00004 0.00004 -0.00001 3.13611 D109 -0.00510 0.00000 -0.00003 0.00002 -0.00002 -0.00511 D110 -3.13998 -0.00000 0.00001 -0.00000 0.00001 -3.13998 D111 3.12323 0.00000 -0.00006 0.00002 -0.00004 3.12319 D112 -0.01166 -0.00000 -0.00002 -0.00000 -0.00002 -0.01168 D113 0.00116 -0.00000 0.00001 -0.00002 -0.00001 0.00116 D114 -3.13860 -0.00000 -0.00001 0.00000 -0.00001 -3.13861 D115 3.14061 -0.00000 0.00002 -0.00002 -0.00000 3.14061 D116 0.00085 -0.00000 -0.00001 0.00000 -0.00001 0.00084 D117 -0.00147 -0.00000 0.00000 -0.00000 0.00000 -0.00147 D118 -3.14014 -0.00000 0.00003 -0.00003 0.00000 -3.14013 D119 3.13344 0.00000 -0.00004 0.00002 -0.00002 3.13342 D120 -0.00523 -0.00000 -0.00001 -0.00001 -0.00002 -0.00524 D121 0.00343 0.00000 0.00001 0.00000 0.00001 0.00343 D122 -3.14110 0.00000 -0.00002 0.00003 0.00001 -3.14109 D123 -3.13999 -0.00000 0.00003 -0.00002 0.00001 -3.13998 D124 -0.00133 0.00000 -0.00000 0.00001 0.00001 -0.00132 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002730 0.000006 NO RMS Displacement 0.000435 0.000004 NO Predicted change in Energy=-2.484040D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758867 -1.709324 2.595107 2 9 0 -3.550009 -0.981439 1.771199 3 9 0 -6.992827 -0.952886 -1.393705 4 8 0 -0.814821 0.231610 -1.270349 5 7 0 -2.111937 2.017629 0.699866 6 7 0 1.553717 -1.055777 0.250775 7 7 0 -1.844896 2.724599 -0.422731 8 7 0 -3.651575 3.571213 0.628545 9 7 0 8.626274 1.001101 -1.667700 10 6 0 -1.512593 -0.224406 -0.138110 11 6 0 -0.879736 -1.584529 0.284557 12 6 0 -1.359950 0.815574 0.999600 13 6 0 -2.998346 -0.432408 -0.467723 14 6 0 -0.817316 -2.562407 -0.893256 15 6 0 0.487348 -1.413721 0.896082 16 6 0 -3.943247 -0.795998 0.490067 17 6 0 -3.470488 -0.255251 -1.768188 18 6 0 2.655995 -0.987436 1.076651 19 6 0 -5.286840 -0.976816 0.212789 20 6 0 -4.810095 -0.426607 -2.099608 21 6 0 -3.195216 2.528578 1.302876 22 6 0 2.413455 -1.305743 2.384264 23 6 0 -5.696469 -0.784417 -1.097310 24 6 0 3.950495 -0.574632 0.500769 25 6 0 -2.795043 3.643769 -0.419109 26 6 0 5.148728 -0.722290 1.210200 27 6 0 3.985467 -0.019999 -0.784310 28 6 0 6.353096 -0.316688 0.658207 29 6 0 5.184698 0.387077 -1.347386 30 6 0 6.374250 0.241434 -0.625266 31 6 0 7.619696 0.661515 -1.202198 32 1 0 -1.533339 -2.001896 1.055587 33 1 0 -0.304786 1.078025 1.097365 34 1 0 -1.723914 0.427455 1.949831 35 1 0 -0.155596 -2.176736 -1.669476 36 1 0 -1.812236 -2.712738 -1.319009 37 1 0 -0.436462 -3.528972 -0.555218 38 1 0 -1.007248 1.179612 -1.369502 39 1 0 -2.756182 0.017921 -2.535033 40 1 0 -5.984460 -1.255601 0.992049 41 1 0 -5.164413 -0.286686 -3.113506 42 1 0 -3.602857 2.118414 2.215419 43 1 0 3.097909 -1.312912 3.219449 44 1 0 -2.864725 4.390561 -1.196660 45 1 0 5.150004 -1.168767 2.198381 46 1 0 3.058542 0.089208 -1.334674 47 1 0 7.276726 -0.435653 1.213007 48 1 0 5.203953 0.818256 -2.341844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446916 0.000000 3 F 8.750519 4.676583 0.000000 4 O 4.602768 4.266586 6.291741 0.000000 5 N 5.071847 3.494311 6.085235 2.958736 0.000000 6 N 2.560234 5.325902 8.703925 3.095345 4.804636 7 N 5.962097 4.632004 6.400616 2.827456 1.353271 8 N 7.155658 4.694956 5.976699 4.775554 2.188423 9 N 9.349546 12.806966 15.743235 9.480732 11.043001 10 C 3.851622 2.893031 5.669230 1.405987 2.467416 11 C 2.835355 3.115153 6.370668 2.391717 3.829666 12 C 3.661986 2.936150 6.370609 2.406419 1.449227 13 C 5.012793 2.370346 4.133306 2.419278 2.855112 14 C 3.921835 4.131149 6.401401 2.819351 5.019045 15 C 1.745792 4.153667 7.836358 3.015988 4.309170 16 C 5.232135 1.352895 3.587917 3.733910 3.363659 17 C 6.248209 3.613991 3.610236 2.745440 3.619798 18 C 2.534941 6.244752 9.960102 4.363606 5.648501 19 C 6.539311 2.333505 2.343456 4.864046 4.391350 20 C 7.395881 4.108382 2.353633 4.133174 4.592538 21 C 5.938388 3.558851 5.814980 4.190922 1.340964 22 C 1.716098 6.003660 10.142766 5.112868 5.861840 23 C 7.494049 3.588099 1.340438 4.989262 4.891848 24 C 3.982495 7.618205 11.112534 5.147342 6.596404 25 C 7.097279 5.173004 6.300830 4.035928 2.088796 26 C 4.707768 8.720659 12.419776 6.528933 7.777201 27 C 4.968423 8.014886 11.034699 4.831388 6.597958 28 C 6.081645 9.987599 13.517720 7.443050 8.781091 29 C 6.286981 9.375155 12.251113 6.002028 7.751827 30 C 6.760827 10.282479 13.442308 7.217962 8.770759 31 C 8.192153 11.674875 14.702680 8.445741 10.008075 32 H 2.776677 2.370736 6.074986 3.303755 4.076505 33 H 3.338248 3.902168 7.420237 2.565663 2.075249 34 H 3.338624 2.313334 6.391089 3.351771 2.059521 35 H 4.386501 4.978857 6.951373 2.528638 5.199399 36 H 4.789334 3.945457 5.471853 3.109082 5.151897 37 H 3.829423 4.647184 7.094025 3.846628 5.928510 38 H 5.213755 4.582552 6.354155 0.972403 2.490963 39 H 6.454246 4.491383 4.493802 2.326794 3.857261 40 H 6.946087 2.570757 2.607731 5.835701 5.078960 41 H 8.348498 5.191274 2.597044 4.752348 5.400860 42 H 5.815530 3.131967 5.826711 4.846004 2.128356 43 H 2.453174 6.811910 11.101071 6.152504 6.677072 44 H 8.044658 6.175451 6.755182 4.637285 3.129586 45 H 4.442034 8.712508 12.664834 7.040759 8.070592 46 H 4.895549 7.380087 10.105418 3.876514 5.881498 47 H 6.783430 10.854845 14.514911 8.490315 9.717454 48 H 7.107808 9.838083 12.361123 6.141490 8.013286 6 7 8 9 10 6 N 0.000000 7 N 5.127906 0.000000 8 N 6.974726 2.255222 0.000000 9 N 7.611331 10.684840 12.752404 0.000000 10 C 3.200729 2.981286 4.423769 10.326574 0.000000 11 C 2.490465 4.472178 5.863710 10.042959 1.558554 12 C 3.542902 2.429521 3.603161 10.337969 1.548950 13 C 4.650387 3.361423 4.202082 11.773983 1.536024 14 C 3.033240 5.406455 6.926052 10.123229 2.553410 15 C 1.296799 4.929942 6.484738 8.868284 2.546328 16 C 5.508299 4.198914 4.379130 12.879378 2.574762 17 C 5.473544 3.651344 4.518733 12.162243 2.547834 18 C 1.379043 6.023735 7.795353 6.865127 4.408513 19 C 6.841118 5.094246 4.850929 14.178263 3.864479 20 C 6.813095 4.640520 4.976701 13.518909 3.842119 21 C 6.042092 2.199888 1.322903 12.284345 3.533636 22 C 2.313743 6.500495 7.978210 7.767822 4.790148 23 C 7.379442 5.253843 5.111916 14.444874 4.328799 24 C 2.457345 6.732335 8.660013 5.389629 5.511457 25 C 6.437871 1.321992 1.355172 11.789366 4.084901 26 C 3.735748 7.966071 9.809068 4.831740 6.814618 27 C 2.838600 6.454200 8.556715 4.833230 5.539677 28 C 4.873016 8.810501 10.733597 3.509096 7.906434 29 C 4.221371 7.465534 9.598060 3.510566 6.833006 30 C 5.068307 8.588451 10.638451 2.595261 7.915593 31 C 6.469646 9.718147 11.783867 1.159832 9.236657 32 H 3.327579 4.962081 5.977360 10.938557 2.141218 33 H 2.953617 2.719162 4.199616 9.349617 2.163683 34 H 3.978647 3.304627 3.917255 10.979162 2.197517 35 H 2.804580 5.332091 7.109268 9.339159 2.828093 36 H 4.066864 5.510809 6.831118 11.084976 2.770578 37 H 3.275230 6.411583 7.883582 10.192760 3.500313 38 H 3.765741 1.996250 4.087103 9.639790 1.934675 39 H 5.242975 3.552235 4.841058 11.457715 2.711176 40 H 7.577171 5.914354 5.373324 15.021335 4.726332 41 H 7.552693 5.227553 5.583459 13.925940 4.710908 42 H 6.365970 3.227650 2.152014 12.879389 3.923916 43 H 3.356140 7.348353 8.724849 7.733156 5.806443 44 H 7.161026 2.101058 2.149846 11.989719 4.924095 45 H 4.091358 8.423607 10.119268 5.633771 7.123286 46 H 2.467618 5.640978 7.810523 5.651734 4.735546 47 H 5.836376 9.791161 11.654370 3.490561 8.895070 48 H 4.853648 7.550061 9.737678 3.492876 7.145319 11 12 13 14 15 11 C 0.000000 12 C 2.549978 0.000000 13 C 2.526225 2.528801 0.000000 14 C 1.532119 3.910003 3.078127 0.000000 15 C 1.507335 2.897065 3.869496 2.494667 0.000000 16 C 3.170033 3.087104 1.393699 3.847756 4.491837 17 C 3.562686 3.641660 1.394816 3.623230 4.909669 18 C 3.672238 4.402795 5.887675 4.292431 2.217511 19 C 4.449385 4.387733 2.448813 4.869711 5.830868 20 C 4.740543 4.801208 2.438343 4.686065 6.165343 21 C 4.828671 2.528746 3.455606 6.032871 5.410035 22 C 3.915559 4.544873 6.179331 4.770664 2.436439 23 C 5.074510 5.075668 2.792877 5.197020 6.527575 24 C 4.939411 5.512018 7.017449 5.350382 3.585210 25 C 5.612365 3.474321 4.081533 6.530914 6.171063 26 C 6.159761 6.691209 8.323116 6.588190 4.722839 27 C 5.221153 5.696842 7.003139 5.435296 4.123472 28 C 7.352612 7.803182 9.419690 7.672360 5.972191 29 C 6.582389 6.965944 8.270887 6.702975 5.508278 30 C 7.535399 7.923868 9.398107 7.723468 6.301559 31 C 8.916025 9.246929 10.699483 9.037273 7.718794 32 H 1.093562 2.823356 2.632491 2.150547 2.110585 33 H 2.842608 1.091701 3.462105 4.180671 2.622363 34 H 2.744786 1.089057 2.864979 4.224256 3.064310 35 H 2.166411 4.186688 3.545154 1.090474 2.752755 36 H 2.171137 4.246116 2.707665 1.092580 3.447051 37 H 2.163925 4.705887 4.019902 1.092505 2.726533 38 H 3.223763 2.422719 2.715931 3.776982 3.753941 39 H 3.746864 3.883214 2.129603 3.621150 4.933826 40 H 5.164004 5.067140 3.424246 5.653449 6.474450 41 H 5.620471 5.710216 3.422463 5.385691 7.020642 42 H 4.985519 2.864653 3.751184 6.271618 5.562949 43 H 4.950660 5.415782 7.178778 5.814171 3.496173 44 H 6.468067 4.457402 4.879573 7.254496 7.021799 45 H 6.339822 6.910441 8.604995 6.863626 4.847303 46 H 4.575297 5.049705 6.140812 4.716799 3.721036 47 H 8.289139 8.729450 10.411627 8.629772 6.866784 48 H 7.048592 7.365466 8.506127 7.055705 6.141031 16 17 18 19 20 16 C 0.000000 17 C 2.369730 0.000000 18 C 6.628026 6.794336 0.000000 19 C 1.383771 2.782816 7.989681 0.000000 20 C 2.755774 1.390593 8.132998 2.424293 0.000000 21 C 3.503286 4.154144 6.830096 4.225040 4.787259 22 C 6.652480 7.277855 1.367478 8.007375 8.547378 23 C 2.365098 2.384342 8.633133 1.386065 1.385022 24 C 7.896853 7.766670 1.475730 9.250571 9.139574 25 C 4.675093 4.180741 7.307474 5.287547 4.842775 26 C 9.120747 9.131254 2.510349 10.486214 10.498591 27 C 8.067882 7.524269 2.483266 9.374721 8.902654 28 C 10.308864 10.118990 3.780681 11.667145 11.499324 29 C 9.385908 8.689183 3.762922 10.674618 10.056033 30 C 10.429332 9.923297 4.269902 11.754467 11.300864 31 C 11.776661 11.142396 5.705306 13.086825 12.509559 32 H 2.753481 3.844088 4.310464 3.981189 4.813929 33 H 4.137532 4.473331 3.610095 5.461292 5.725589 34 H 2.924583 4.164165 4.684866 4.205203 5.162547 35 H 4.573441 3.832800 4.106178 5.595748 4.991225 36 H 3.389373 2.998466 5.355460 4.175249 3.850050 37 H 4.567199 4.625349 4.322695 5.534393 5.580185 38 H 3.997639 2.878425 4.909086 5.046656 4.192211 39 H 3.350047 1.083008 6.583819 3.865781 2.146103 40 H 2.151690 3.865186 8.645029 1.082423 3.409502 41 H 3.838800 2.163389 8.899846 3.399340 1.083102 42 H 3.403895 4.639066 7.079289 4.052996 5.153059 43 H 7.569320 8.314987 2.211969 8.913865 9.571543 44 H 5.559555 4.719870 8.035493 6.054910 5.273035 45 H 9.259832 9.533155 2.740663 10.625777 10.873227 46 H 7.289603 6.552466 2.671273 8.554324 7.922540 47 H 11.249013 11.154491 4.655557 12.614932 12.532548 48 H 9.710654 8.759419 4.630197 10.945556 10.094034 21 22 23 24 25 21 C 0.000000 22 C 6.879579 0.000000 23 C 4.795112 8.841042 0.000000 24 C 7.831633 2.538615 9.780685 0.000000 25 C 2.090220 7.712653 5.337327 8.008955 0.000000 26 C 8.955341 3.033242 11.088136 1.400305 9.209810 27 C 7.900241 3.763538 9.717109 1.400096 7.715690 28 C 9.984057 4.413419 12.185755 2.421531 10.026678 29 C 9.046153 4.946781 10.946906 2.421532 8.668564 30 C 10.026138 5.209503 12.123426 2.794370 9.782347 31 C 11.257159 6.621008 13.394849 4.229798 10.861576 32 H 4.831995 4.222227 4.842403 5.693624 5.969937 33 H 3.240513 3.837615 6.111918 4.603761 3.883827 34 H 2.645373 4.506721 5.151204 5.941623 4.135682 35 H 6.341462 4.877649 5.741707 4.912911 6.512171 36 H 6.021487 5.792265 4.342215 6.410318 6.494683 37 H 6.910654 4.658898 5.957694 5.393388 7.551797 38 H 3.707899 5.654110 5.091197 5.581623 3.189282 39 H 4.607135 7.257873 3.369878 7.385577 4.198264 40 H 4.711316 8.512682 2.161105 9.970377 6.013948 41 H 5.595344 9.417433 2.143797 9.809560 5.321858 42 H 1.080343 6.924549 4.876866 8.200345 3.149604 43 H 7.617987 1.079844 9.810954 2.943328 8.516729 44 H 3.134308 8.551613 5.899920 8.601258 1.080343 45 H 9.171422 2.746272 11.342631 2.161875 9.650674 46 H 7.212260 4.023994 8.801692 2.145954 6.909241 47 H 10.883764 5.077431 13.181920 3.404469 10.988449 48 H 9.314249 5.885096 11.087680 3.404665 8.698527 26 27 28 29 30 26 C 0.000000 27 C 2.413391 0.000000 28 C 1.385536 2.788287 0.000000 29 C 2.788052 1.385973 2.425457 0.000000 30 C 2.408237 2.408303 1.399733 1.399179 0.000000 31 C 3.720250 3.721117 2.454030 2.454712 1.435428 32 H 6.805242 6.145760 8.074261 7.524194 8.389741 33 H 5.744099 4.811718 6.816559 6.048856 6.948155 34 H 7.007294 6.346084 8.213412 7.655207 8.499764 35 H 6.208365 4.752204 7.158279 5.932590 7.041080 36 H 7.669016 6.414836 8.736309 7.652892 8.730806 37 H 6.495268 5.649676 7.608499 6.896406 7.785028 38 H 6.940327 5.168049 7.779794 6.242500 7.478006 39 H 8.778513 6.965365 9.658556 8.037684 9.330700 40 H 11.148088 10.202040 12.377733 11.529156 12.553666 41 H 11.191294 9.445454 12.119395 10.520325 11.815709 42 H 9.255825 8.435274 10.367045 9.639099 10.542068 43 H 2.931173 4.299939 4.260125 5.301003 5.285096 44 H 9.805593 8.157708 10.515082 8.991319 10.143983 45 H 1.084364 3.401802 2.132043 3.872250 3.385326 46 H 3.391724 1.083521 3.871745 2.146958 3.394164 47 H 2.147218 3.872264 1.083997 3.407210 2.156887 48 H 3.872125 2.147858 3.407189 1.084082 2.156144 31 32 33 34 35 31 C 0.000000 32 H 9.796398 0.000000 33 H 8.261893 3.316173 0.000000 34 H 9.863728 2.595715 1.778726 0.000000 35 H 8.290307 3.058548 4.274475 4.726607 0.000000 36 H 10.018013 2.494350 4.741430 4.533644 1.776115 37 H 9.103870 2.475842 4.896201 4.856554 1.774542 38 H 8.644107 4.034826 2.566946 3.478121 3.475683 39 H 10.480912 4.297390 4.508601 4.620314 3.511233 40 H 13.912696 4.513698 6.141302 4.679986 6.473628 41 H 12.960927 5.788608 6.573420 6.163150 5.544886 42 H 11.821521 4.754479 3.634519 2.541714 6.739758 43 H 6.625397 5.158049 4.668849 5.281173 5.935746 44 H 11.127843 6.907149 4.773755 5.187299 7.119854 45 H 4.584021 6.831336 6.001253 7.061193 6.642718 46 H 4.598827 5.583139 4.266679 5.811564 3.946806 47 H 2.674813 8.949590 7.732006 9.071901 8.159626 48 H 2.675663 8.055241 6.499373 8.158833 6.176311 36 37 38 39 40 36 H 0.000000 37 H 1.772673 0.000000 38 H 3.975040 4.812444 0.000000 39 H 3.134685 4.677737 2.401408 0.000000 40 H 4.987152 6.192134 6.023273 4.948125 0.000000 41 H 4.510326 6.277800 4.740633 2.495394 4.297308 42 H 6.248083 7.042404 4.524400 5.262673 4.307278 43 H 6.831299 5.625906 6.642550 8.315983 9.351686 44 H 7.181891 8.308244 3.713528 4.574168 6.811926 45 H 7.951645 6.660441 7.493760 9.290921 11.199958 46 H 5.619220 5.090563 4.209614 5.937758 9.433877 47 H 9.705950 8.496383 8.826249 10.719739 13.288348 48 H 7.920924 7.341982 6.297226 8.002601 11.857332 41 42 43 44 45 41 H 0.000000 42 H 6.051480 0.000000 43 H 10.460662 7.594889 0.000000 44 H 5.553333 4.165306 9.358666 0.000000 45 H 11.635352 9.349782 2.296617 10.328035 0.000000 46 H 8.421552 7.816334 4.765242 7.321597 4.294088 47 H 13.172808 11.220224 4.717828 11.486856 2.455884 48 H 10.455591 10.000949 6.317063 8.898111 4.956291 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479656 4.301819 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833241 0.0627914 0.0597301 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.5841973150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5420594405 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000010 0.000011 -0.000021 Rot= 1.000000 0.000015 0.000002 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2235 2108. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 814 242. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273036 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000659 -0.000004367 -0.000004910 2 9 0.000000416 -0.000002649 0.000006017 3 9 -0.000008740 0.000001705 -0.000002827 4 8 -0.000008757 0.000002932 0.000000754 5 7 -0.000008434 0.000014077 0.000017914 6 7 -0.000006906 -0.000005343 0.000004827 7 7 -0.000002716 0.000001352 0.000001719 8 7 0.000006283 -0.000007147 0.000001114 9 7 -0.000011615 0.000008782 0.000007067 10 6 0.000000496 -0.000005646 0.000002134 11 6 0.000004867 0.000004819 -0.000004545 12 6 -0.000002853 -0.000006256 -0.000009698 13 6 -0.000002133 -0.000002236 0.000005629 14 6 -0.000001812 0.000006018 0.000001528 15 6 -0.000000189 0.000001107 -0.000005773 16 6 0.000011699 0.000001274 -0.000010011 17 6 0.000001316 0.000004849 -0.000000220 18 6 0.000010017 -0.000001350 0.000004229 19 6 -0.000017682 0.000000141 -0.000011570 20 6 -0.000001222 0.000000482 -0.000000348 21 6 0.000000218 -0.000011855 0.000002204 22 6 -0.000000971 0.000002671 -0.000004647 23 6 0.000013611 -0.000000544 0.000013203 24 6 0.000002180 -0.000004243 -0.000003940 25 6 0.000008019 0.000003763 -0.000001820 26 6 -0.000005845 -0.000000595 -0.000010142 27 6 -0.000000762 -0.000000595 0.000011406 28 6 -0.000004242 0.000004121 -0.000012250 29 6 0.000004027 0.000001473 0.000002617 30 6 -0.000006338 0.000005879 0.000009563 31 6 0.000021535 -0.000012919 -0.000014929 32 1 0.000000235 -0.000006086 0.000001200 33 1 0.000002014 0.000000173 -0.000000506 34 1 0.000001067 0.000000873 0.000000645 35 1 -0.000001599 0.000001078 -0.000000942 36 1 -0.000002779 -0.000000279 -0.000004831 37 1 0.000001925 -0.000001267 -0.000005877 38 1 0.000007521 0.000002383 0.000002452 39 1 -0.000002016 0.000002803 0.000001037 40 1 0.000003308 -0.000000665 -0.000000010 41 1 0.000000059 0.000003521 0.000002353 42 1 -0.000000537 -0.000001718 0.000006375 43 1 0.000001548 -0.000001803 -0.000002509 44 1 -0.000002148 0.000002832 0.000005519 45 1 -0.000000778 -0.000005156 0.000002981 46 1 -0.000003066 0.000001322 -0.000002255 47 1 0.000000422 -0.000000687 -0.000001254 48 1 0.000000697 0.000002972 0.000001326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021535 RMS 0.000005928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018960 RMS 0.000003095 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.94D-08 DEPred=-2.48D-08 R= 7.83D-01 Trust test= 7.83D-01 RLast= 1.77D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00152 0.00329 0.00519 0.00676 0.00720 Eigenvalues --- 0.00817 0.00971 0.01267 0.01496 0.01649 Eigenvalues --- 0.01668 0.01759 0.01818 0.02001 0.02090 Eigenvalues --- 0.02099 0.02152 0.02159 0.02178 0.02189 Eigenvalues --- 0.02192 0.02204 0.02214 0.02217 0.02218 Eigenvalues --- 0.02244 0.02252 0.02278 0.02287 0.02296 Eigenvalues --- 0.02408 0.02445 0.02501 0.02514 0.02784 Eigenvalues --- 0.02974 0.03817 0.04863 0.04998 0.05284 Eigenvalues --- 0.05605 0.05620 0.05689 0.05972 0.06466 Eigenvalues --- 0.07209 0.07845 0.08346 0.09268 0.12675 Eigenvalues --- 0.14778 0.15655 0.15927 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16010 Eigenvalues --- 0.16027 0.16084 0.16109 0.16299 0.17082 Eigenvalues --- 0.17641 0.19085 0.20766 0.21968 0.22320 Eigenvalues --- 0.22798 0.23157 0.23471 0.23753 0.24101 Eigenvalues --- 0.24376 0.24544 0.24804 0.24968 0.24983 Eigenvalues --- 0.25051 0.25218 0.25766 0.25888 0.26944 Eigenvalues --- 0.27459 0.28714 0.29000 0.29573 0.30356 Eigenvalues --- 0.31501 0.32741 0.33091 0.33591 0.34505 Eigenvalues --- 0.34552 0.34609 0.34661 0.34890 0.35132 Eigenvalues --- 0.35395 0.35489 0.35491 0.35587 0.35636 Eigenvalues --- 0.35673 0.35767 0.35911 0.36037 0.36050 Eigenvalues --- 0.36489 0.39650 0.40572 0.41969 0.42586 Eigenvalues --- 0.43039 0.43693 0.44894 0.45788 0.46430 Eigenvalues --- 0.46705 0.46833 0.47630 0.47655 0.47782 Eigenvalues --- 0.48349 0.48640 0.49439 0.49721 0.52664 Eigenvalues --- 0.52924 0.53350 0.55039 0.56729 0.61514 Eigenvalues --- 0.62393 0.65874 1.29078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.15329229D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.60061 -0.54613 0.08245 -0.13693 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00042871 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29907 -0.00000 0.00004 0.00000 0.00005 3.29911 R2 3.24296 0.00000 -0.00001 0.00000 -0.00001 3.24294 R3 2.55660 0.00001 0.00001 0.00001 0.00002 2.55662 R4 2.53306 0.00001 -0.00001 0.00001 -0.00000 2.53306 R5 2.65693 -0.00000 -0.00002 -0.00000 -0.00002 2.65691 R6 1.83758 -0.00000 -0.00001 -0.00000 -0.00001 1.83757 R7 2.55731 0.00001 -0.00002 0.00001 -0.00001 2.55730 R8 2.73864 0.00000 -0.00000 0.00000 0.00000 2.73864 R9 2.53405 -0.00001 0.00000 -0.00001 -0.00001 2.53405 R10 2.45060 -0.00001 0.00000 -0.00001 -0.00001 2.45059 R11 2.60601 0.00000 0.00002 0.00001 0.00003 2.60604 R12 2.49820 -0.00001 -0.00000 -0.00001 -0.00001 2.49819 R13 2.49992 0.00000 0.00001 -0.00000 0.00001 2.49993 R14 2.56090 0.00000 0.00002 0.00000 0.00002 2.56093 R15 2.19177 -0.00001 0.00001 -0.00001 0.00000 2.19177 R16 2.94524 -0.00000 0.00001 0.00001 0.00001 2.94525 R17 2.92709 -0.00000 0.00001 -0.00000 0.00000 2.92709 R18 2.90267 -0.00000 0.00000 0.00000 0.00000 2.90267 R19 2.89528 -0.00000 -0.00002 -0.00000 -0.00002 2.89527 R20 2.84845 -0.00000 -0.00001 -0.00000 -0.00001 2.84844 R21 2.06653 0.00000 -0.00001 0.00001 0.00000 2.06653 R22 2.06302 0.00000 -0.00000 0.00000 0.00000 2.06302 R23 2.05802 -0.00000 -0.00000 -0.00000 -0.00000 2.05802 R24 2.63371 -0.00000 -0.00001 -0.00001 -0.00002 2.63369 R25 2.63582 -0.00000 0.00002 0.00000 0.00002 2.63584 R26 2.06070 -0.00000 0.00001 -0.00000 0.00000 2.06070 R27 2.06468 0.00000 -0.00000 0.00001 0.00000 2.06468 R28 2.06453 0.00000 -0.00000 0.00000 0.00000 2.06454 R29 2.61495 0.00001 0.00000 0.00001 0.00002 2.61496 R30 2.62784 -0.00000 -0.00001 -0.00000 -0.00002 2.62783 R31 2.04659 -0.00000 0.00000 -0.00000 -0.00000 2.04659 R32 2.58416 -0.00001 -0.00001 -0.00001 -0.00002 2.58414 R33 2.78872 -0.00000 -0.00001 -0.00001 -0.00002 2.78871 R34 2.61928 -0.00001 -0.00000 -0.00002 -0.00002 2.61926 R35 2.04548 -0.00000 0.00000 -0.00000 -0.00000 2.04548 R36 2.61731 -0.00000 0.00002 0.00000 0.00002 2.61733 R37 2.04677 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04155 0.00000 -0.00000 0.00001 0.00000 2.04155 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64619 -0.00001 0.00000 -0.00001 -0.00001 2.64618 R41 2.64580 -0.00001 -0.00000 -0.00001 -0.00001 2.64579 R42 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R43 2.61828 0.00000 0.00002 0.00000 0.00002 2.61830 R44 2.04915 0.00001 -0.00001 0.00001 0.00000 2.04915 R45 2.61911 0.00001 -0.00000 0.00001 0.00000 2.61911 R46 2.04756 0.00000 0.00000 0.00001 0.00001 2.04757 R47 2.64511 -0.00001 -0.00000 -0.00001 -0.00002 2.64509 R48 2.04846 0.00000 -0.00001 0.00000 -0.00001 2.04845 R49 2.64406 -0.00000 0.00001 -0.00000 0.00001 2.64407 R50 2.04862 -0.00000 -0.00001 -0.00000 -0.00001 2.04861 R51 2.71257 0.00001 -0.00001 0.00002 0.00001 2.71257 A1 1.56136 0.00000 -0.00001 0.00000 -0.00001 1.56135 A2 1.87560 0.00001 -0.00001 0.00004 0.00003 1.87563 A3 2.09728 -0.00001 0.00001 -0.00003 -0.00002 2.09726 A4 1.91069 0.00000 0.00001 0.00001 0.00002 1.91071 A5 2.26818 0.00000 0.00001 0.00001 0.00002 2.26820 A6 1.95298 0.00000 -0.00002 0.00001 -0.00000 1.95297 A7 1.79172 0.00000 0.00000 0.00001 0.00001 1.79173 A8 1.79079 0.00001 -0.00002 0.00003 0.00001 1.79080 A9 1.87540 -0.00000 0.00001 -0.00001 -0.00000 1.87540 A10 1.90162 -0.00000 0.00002 -0.00001 0.00001 1.90163 A11 1.92960 0.00000 -0.00001 0.00001 -0.00001 1.92959 A12 1.92487 0.00000 -0.00003 0.00001 -0.00002 1.92485 A13 1.91005 -0.00000 -0.00001 0.00001 -0.00001 1.91005 A14 1.92182 -0.00000 0.00002 -0.00000 0.00002 1.92183 A15 1.94449 -0.00000 0.00002 -0.00002 0.00001 1.94450 A16 1.95995 -0.00000 -0.00002 -0.00000 -0.00002 1.95993 A17 1.85624 0.00000 -0.00004 0.00003 -0.00001 1.85623 A18 1.92544 0.00000 -0.00002 0.00001 -0.00000 1.92544 A19 1.89945 -0.00000 0.00001 -0.00001 0.00001 1.89946 A20 1.87473 -0.00000 0.00004 -0.00001 0.00002 1.87475 A21 1.93248 0.00000 0.00000 0.00002 0.00002 1.93250 A22 1.89720 -0.00000 -0.00001 -0.00002 -0.00003 1.89717 A23 1.87826 -0.00000 0.00002 -0.00001 0.00002 1.87828 A24 1.89910 -0.00000 0.00001 0.00000 0.00001 1.89911 A25 1.94837 0.00000 -0.00001 0.00000 -0.00001 1.94836 A26 1.90769 0.00000 -0.00001 0.00000 -0.00001 1.90768 A27 2.14557 0.00000 0.00003 0.00001 0.00004 2.14562 A28 2.10632 -0.00000 -0.00002 -0.00000 -0.00002 2.10630 A29 2.03128 -0.00000 -0.00002 -0.00001 -0.00002 2.03126 A30 1.92431 -0.00000 0.00002 -0.00001 0.00001 1.92432 A31 1.92867 0.00000 0.00001 0.00001 0.00002 1.92869 A32 1.91879 0.00000 -0.00001 0.00002 0.00000 1.91880 A33 1.90061 -0.00000 -0.00000 -0.00001 -0.00001 1.90060 A34 1.89823 -0.00000 -0.00000 -0.00001 -0.00001 1.89821 A35 1.89261 -0.00000 -0.00000 -0.00000 -0.00001 1.89260 A36 1.98573 -0.00000 0.00001 -0.00001 -0.00001 1.98573 A37 2.11379 -0.00000 -0.00001 0.00000 -0.00001 2.11378 A38 2.18364 0.00000 0.00001 0.00001 0.00002 2.18365 A39 2.08228 0.00000 -0.00001 0.00000 -0.00000 2.08227 A40 2.04212 -0.00000 -0.00001 -0.00001 -0.00002 2.04209 A41 2.15877 0.00000 0.00002 0.00001 0.00003 2.15880 A42 2.13252 -0.00000 0.00000 -0.00000 0.00000 2.13252 A43 2.05890 0.00000 0.00000 0.00000 0.00001 2.05891 A44 2.09174 -0.00000 -0.00001 -0.00000 -0.00001 2.09173 A45 2.00353 -0.00000 0.00001 -0.00001 0.00000 2.00353 A46 2.07294 0.00000 0.00000 0.00000 0.00001 2.07295 A47 2.20663 0.00000 -0.00002 0.00001 -0.00001 2.20662 A48 2.04678 -0.00000 -0.00000 -0.00000 -0.00001 2.04677 A49 2.11202 -0.00000 0.00000 -0.00001 -0.00001 2.11201 A50 2.12439 0.00000 0.00000 0.00001 0.00001 2.12440 A51 2.06675 0.00000 0.00001 0.00001 0.00001 2.06676 A52 2.12037 -0.00000 -0.00000 -0.00000 -0.00000 2.12036 A53 2.09607 -0.00000 -0.00000 -0.00000 -0.00001 2.09606 A54 1.92812 -0.00001 0.00001 -0.00002 -0.00001 1.92810 A55 2.14123 0.00000 -0.00005 0.00001 -0.00004 2.14119 A56 2.21383 0.00000 0.00004 0.00001 0.00005 2.21388 A57 1.92115 -0.00000 0.00001 0.00000 0.00001 1.92116 A58 2.11127 0.00000 0.00000 0.00001 0.00001 2.11128 A59 2.25067 -0.00000 -0.00002 -0.00001 -0.00003 2.25065 A60 2.06845 0.00000 0.00001 0.00001 0.00002 2.06847 A61 2.08447 -0.00000 -0.00000 -0.00001 -0.00001 2.08446 A62 2.13026 0.00000 -0.00001 -0.00000 -0.00001 2.13025 A63 2.12164 -0.00000 -0.00000 -0.00000 -0.00000 2.12164 A64 2.08392 0.00000 -0.00001 0.00001 -0.00000 2.08392 A65 2.07762 -0.00000 0.00001 -0.00001 0.00000 2.07763 A66 2.00332 -0.00001 0.00001 -0.00002 -0.00001 2.00330 A67 2.12352 0.00001 -0.00001 0.00002 0.00002 2.12354 A68 2.15633 0.00000 -0.00000 -0.00000 -0.00000 2.15633 A69 2.10726 0.00000 -0.00001 0.00000 -0.00001 2.10725 A70 2.10147 -0.00000 -0.00001 -0.00000 -0.00001 2.10146 A71 2.07438 0.00000 0.00001 0.00000 0.00002 2.07440 A72 2.10698 0.00000 0.00001 0.00000 0.00001 2.10699 A73 2.07690 -0.00000 -0.00000 -0.00000 -0.00000 2.07690 A74 2.09931 -0.00000 -0.00001 -0.00000 -0.00001 2.09930 A75 2.08883 0.00000 -0.00001 0.00001 -0.00000 2.08882 A76 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A77 2.09461 -0.00000 0.00001 -0.00001 0.00000 2.09461 A78 2.08907 0.00000 -0.00002 0.00001 -0.00001 2.08905 A79 2.10003 0.00000 0.00001 0.00000 0.00001 2.10004 A80 2.09409 -0.00000 0.00001 -0.00001 0.00000 2.09409 A81 2.09658 -0.00001 0.00002 -0.00001 0.00001 2.09659 A82 2.09248 0.00000 -0.00001 0.00001 -0.00001 2.09248 A83 2.09412 0.00000 -0.00001 0.00001 -0.00000 2.09411 A84 3.14106 0.00000 -0.00018 0.00017 -0.00001 3.14105 A85 3.14119 -0.00002 0.00032 -0.00079 -0.00047 3.14072 D1 0.00684 0.00000 -0.00006 0.00004 -0.00003 0.00682 D2 3.14059 0.00000 -0.00002 0.00005 0.00003 3.14062 D3 -0.00546 -0.00000 0.00005 -0.00005 0.00000 -0.00545 D4 3.12256 -0.00000 -0.00001 -0.00002 -0.00004 3.12253 D5 -2.83949 0.00000 0.00004 0.00024 0.00028 -2.83922 D6 -0.75400 0.00001 0.00002 0.00024 0.00026 -0.75374 D7 1.36026 0.00000 0.00006 0.00023 0.00029 1.36055 D8 3.03706 0.00000 0.00011 -0.00004 0.00006 3.03712 D9 0.01042 0.00000 -0.00012 0.00003 -0.00009 0.01033 D10 -1.02913 -0.00000 -0.00003 -0.00015 -0.00018 -1.02931 D11 1.05608 -0.00000 -0.00003 -0.00015 -0.00017 1.05591 D12 3.12030 -0.00000 -0.00003 -0.00016 -0.00019 3.12011 D13 1.97092 -0.00000 0.00024 -0.00024 0.00001 1.97092 D14 -2.22706 -0.00000 0.00025 -0.00024 0.00001 -2.22704 D15 -0.16284 -0.00000 0.00024 -0.00025 -0.00001 -0.16285 D16 -0.01664 -0.00000 0.00012 -0.00001 0.00011 -0.01653 D17 3.13069 -0.00000 -0.00002 0.00000 -0.00001 3.13067 D18 -3.02850 0.00000 -0.00013 0.00008 -0.00006 -3.02856 D19 0.11883 0.00000 -0.00027 0.00009 -0.00018 0.11865 D20 -0.00615 -0.00000 0.00006 -0.00001 0.00004 -0.00610 D21 -3.13953 -0.00000 0.00001 -0.00003 -0.00001 -3.13954 D22 0.00180 -0.00000 -0.00001 -0.00003 -0.00004 0.00176 D23 -3.12660 -0.00000 0.00002 -0.00001 0.00001 -3.12660 D24 -0.00114 -0.00000 0.00008 -0.00004 0.00004 -0.00109 D25 3.13499 -0.00000 0.00004 -0.00000 0.00004 3.13503 D26 0.01474 -0.00000 -0.00006 -0.00002 -0.00008 0.01466 D27 -3.13288 -0.00000 0.00008 -0.00003 0.00005 -3.13283 D28 -0.00841 0.00000 -0.00002 0.00004 0.00002 -0.00839 D29 3.13876 -0.00000 0.00003 -0.00000 0.00003 3.13879 D30 -0.91472 -0.00000 0.00002 -0.00001 0.00001 -0.91471 D31 1.25522 0.00000 0.00000 -0.00001 -0.00001 1.25521 D32 -2.98206 -0.00000 0.00001 -0.00001 0.00000 -2.98206 D33 -2.98530 0.00000 0.00000 0.00000 0.00000 -2.98530 D34 -0.81536 0.00000 -0.00002 0.00000 -0.00001 -0.81537 D35 1.23055 0.00000 -0.00001 0.00000 -0.00000 1.23055 D36 1.18117 -0.00000 0.00000 -0.00001 -0.00001 1.18117 D37 -2.93207 0.00000 -0.00001 -0.00001 -0.00002 -2.93210 D38 -0.88617 0.00000 -0.00001 -0.00001 -0.00001 -0.88618 D39 1.23319 -0.00000 0.00001 -0.00010 -0.00009 1.23310 D40 -0.85088 0.00000 0.00002 -0.00009 -0.00007 -0.85095 D41 -2.95774 -0.00000 0.00003 -0.00009 -0.00006 -2.95780 D42 -2.99552 -0.00000 0.00002 -0.00011 -0.00009 -2.99561 D43 1.20360 -0.00000 0.00003 -0.00010 -0.00007 1.20352 D44 -0.90326 -0.00000 0.00004 -0.00010 -0.00007 -0.90333 D45 -0.88582 -0.00000 -0.00001 -0.00009 -0.00010 -0.88592 D46 -2.96989 0.00000 0.00000 -0.00008 -0.00008 -2.96997 D47 1.20643 -0.00000 0.00002 -0.00009 -0.00007 1.20636 D48 -3.06575 -0.00000 0.00002 -0.00011 -0.00010 -3.06585 D49 0.07074 -0.00000 0.00007 -0.00014 -0.00007 0.07067 D50 1.15505 0.00000 0.00002 -0.00011 -0.00009 1.15496 D51 -1.99165 0.00000 0.00007 -0.00013 -0.00006 -1.99171 D52 -0.96351 -0.00000 0.00005 -0.00013 -0.00008 -0.96359 D53 2.17298 -0.00000 0.00010 -0.00015 -0.00005 2.17293 D54 1.11856 -0.00000 -0.00008 -0.00010 -0.00018 1.11838 D55 -0.98344 -0.00000 -0.00009 -0.00010 -0.00018 -0.98362 D56 -3.07193 -0.00000 -0.00008 -0.00011 -0.00019 -3.07212 D57 -1.07069 -0.00000 -0.00006 -0.00009 -0.00015 -1.07084 D58 3.11050 -0.00000 -0.00007 -0.00009 -0.00016 3.11035 D59 1.02201 -0.00000 -0.00006 -0.00010 -0.00016 1.02185 D60 -3.12339 0.00000 -0.00010 -0.00008 -0.00019 -3.12357 D61 1.05781 0.00000 -0.00011 -0.00008 -0.00019 1.05762 D62 -1.03069 -0.00000 -0.00010 -0.00009 -0.00019 -1.03088 D63 1.93046 0.00000 0.00000 -0.00005 -0.00005 1.93042 D64 -1.21991 0.00000 0.00005 -0.00003 0.00001 -1.21989 D65 -2.17227 -0.00000 0.00001 -0.00006 -0.00006 -2.17233 D66 0.96055 -0.00000 0.00005 -0.00005 0.00000 0.96055 D67 -0.10438 -0.00000 0.00003 -0.00007 -0.00003 -0.10442 D68 3.02843 -0.00000 0.00008 -0.00006 0.00003 3.02846 D69 -0.00322 0.00000 0.00004 0.00002 0.00006 -0.00316 D70 3.13203 -0.00000 0.00005 -0.00001 0.00004 3.13207 D71 -3.13992 0.00000 -0.00001 0.00004 0.00003 -3.13989 D72 -0.00466 -0.00000 0.00000 0.00001 0.00001 -0.00465 D73 -3.13404 -0.00000 -0.00004 -0.00000 -0.00005 -3.13408 D74 0.01519 -0.00000 -0.00005 0.00000 -0.00005 0.01514 D75 0.00277 -0.00000 0.00001 -0.00002 -0.00002 0.00276 D76 -3.13118 -0.00000 0.00000 -0.00002 -0.00002 -3.13120 D77 3.13839 -0.00000 0.00001 -0.00002 -0.00001 3.13838 D78 -0.00158 -0.00000 0.00001 -0.00002 -0.00001 -0.00158 D79 0.00300 0.00000 -0.00000 0.00001 0.00001 0.00300 D80 -3.13697 0.00000 0.00000 0.00001 0.00001 -3.13696 D81 0.00058 0.00000 -0.00002 0.00002 0.00001 0.00059 D82 -3.14092 -0.00000 0.00001 -0.00000 0.00000 -3.14091 D83 3.13440 0.00000 -0.00001 0.00002 0.00001 3.13441 D84 -0.00710 -0.00000 0.00001 -0.00001 0.00001 -0.00710 D85 0.00335 0.00000 -0.00003 0.00006 0.00002 0.00337 D86 -3.12328 0.00000 0.00004 0.00002 0.00006 -3.12321 D87 3.13058 0.00000 -0.00007 0.00004 -0.00004 3.13054 D88 0.00395 0.00000 0.00000 0.00000 0.00001 0.00396 D89 -2.92991 0.00000 0.00063 0.00008 0.00072 -2.92919 D90 0.21333 0.00000 0.00060 0.00013 0.00073 0.21406 D91 0.22656 0.00000 0.00067 0.00011 0.00077 0.22734 D92 -2.91339 0.00000 0.00064 0.00015 0.00079 -2.91260 D93 -3.14146 0.00000 -0.00001 0.00001 0.00001 -3.14145 D94 0.00070 -0.00000 -0.00001 -0.00001 -0.00002 0.00068 D95 -0.00151 0.00000 -0.00001 0.00001 -0.00000 -0.00151 D96 3.14066 -0.00000 -0.00001 -0.00001 -0.00002 3.14063 D97 3.13975 -0.00000 0.00002 -0.00003 -0.00001 3.13974 D98 -0.00241 -0.00000 0.00001 -0.00000 0.00001 -0.00240 D99 -0.00193 -0.00000 -0.00000 -0.00001 -0.00001 -0.00194 D100 3.13909 0.00000 -0.00001 0.00002 0.00001 3.13910 D101 -3.13037 0.00000 -0.00001 0.00003 0.00002 -3.13035 D102 0.02472 0.00000 0.00002 0.00003 0.00005 0.02477 D103 0.00959 -0.00000 0.00003 -0.00002 0.00000 0.00959 D104 -3.11851 -0.00000 0.00005 -0.00002 0.00003 -3.11848 D105 3.13241 -0.00000 0.00001 -0.00003 -0.00002 3.13239 D106 -0.00708 -0.00000 0.00001 -0.00003 -0.00002 -0.00710 D107 -0.00759 0.00000 -0.00002 0.00002 0.00000 -0.00759 D108 3.13611 0.00000 -0.00002 0.00002 -0.00000 3.13611 D109 -0.00511 -0.00000 -0.00002 0.00000 -0.00002 -0.00513 D110 -3.13998 0.00000 0.00001 0.00000 0.00001 -3.13997 D111 3.12319 -0.00000 -0.00005 0.00000 -0.00004 3.12315 D112 -0.01168 0.00000 -0.00002 0.00001 -0.00001 -0.01169 D113 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D114 -3.13861 -0.00000 -0.00001 -0.00000 -0.00001 -3.13862 D115 3.14061 0.00000 0.00000 0.00000 0.00001 3.14062 D116 0.00084 0.00000 -0.00001 -0.00000 -0.00001 0.00084 D117 -0.00147 0.00000 0.00000 0.00002 0.00002 -0.00144 D118 -3.14013 0.00000 0.00001 0.00004 0.00005 -3.14008 D119 3.13342 0.00000 -0.00002 0.00002 -0.00000 3.13342 D120 -0.00524 0.00000 -0.00001 0.00003 0.00002 -0.00523 D121 0.00343 -0.00000 0.00001 -0.00002 -0.00002 0.00342 D122 -3.14109 -0.00000 -0.00000 -0.00004 -0.00004 -3.14113 D123 -3.13998 -0.00000 0.00001 -0.00002 -0.00000 -3.13998 D124 -0.00132 -0.00000 0.00001 -0.00003 -0.00003 -0.00134 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002504 0.000006 NO RMS Displacement 0.000429 0.000004 NO Predicted change in Energy=-1.523131D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758840 -1.709092 2.595232 2 9 0 -3.550099 -0.981507 1.771235 3 9 0 -6.992856 -0.953166 -1.393742 4 8 0 -0.814891 0.231429 -1.270372 5 7 0 -2.111831 2.017678 0.699709 6 7 0 1.553661 -1.055803 0.250802 7 7 0 -1.844525 2.724652 -0.422815 8 7 0 -3.651246 3.571461 0.628224 9 7 0 8.626157 1.001499 -1.667568 10 6 0 -1.512642 -0.224483 -0.138094 11 6 0 -0.879789 -1.584583 0.284677 12 6 0 -1.359965 0.815573 0.999545 13 6 0 -2.998398 -0.432509 -0.467680 14 6 0 -0.817386 -2.562555 -0.893048 15 6 0 0.487305 -1.413708 0.896147 16 6 0 -3.943308 -0.796120 0.490075 17 6 0 -3.470540 -0.255379 -1.768161 18 6 0 2.655953 -0.987374 1.076677 19 6 0 -5.286900 -0.977003 0.212791 20 6 0 -4.810127 -0.426802 -2.099595 21 6 0 -3.195080 2.528785 1.302631 22 6 0 2.413415 -1.305517 2.384320 23 6 0 -5.696514 -0.784650 -1.097310 24 6 0 3.950440 -0.574592 0.500773 25 6 0 -2.794561 3.643929 -0.419327 26 6 0 5.148766 -0.722954 1.209888 27 6 0 3.985301 -0.019242 -0.783994 28 6 0 6.353135 -0.317333 0.657887 29 6 0 5.184522 0.387853 -1.347084 30 6 0 6.374177 0.241492 -0.625273 31 6 0 7.619628 0.661542 -1.202227 32 1 0 -1.533391 -2.001871 1.055750 33 1 0 -0.304788 1.077967 1.097335 34 1 0 -1.723980 0.427539 1.949789 35 1 0 -0.155812 -2.176873 -1.669390 36 1 0 -1.812334 -2.713069 -1.318675 37 1 0 -0.436353 -3.529038 -0.554974 38 1 0 -1.007088 1.179479 -1.369480 39 1 0 -2.756248 0.017830 -2.535004 40 1 0 -5.984508 -1.255794 0.992056 41 1 0 -5.164435 -0.286904 -3.113500 42 1 0 -3.602872 2.118606 2.215101 43 1 0 3.097879 -1.312533 3.219499 44 1 0 -2.864058 4.390738 -1.196879 45 1 0 5.150109 -1.170018 2.197805 46 1 0 3.058292 0.090508 -1.334117 47 1 0 7.276842 -0.436851 1.212436 48 1 0 5.203699 0.819581 -2.341302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446944 0.000000 3 F 8.750550 4.676586 0.000000 4 O 4.602733 4.266609 6.291719 0.000000 5 N 5.071743 3.494553 6.085463 2.958709 0.000000 6 N 2.560249 5.325937 8.703908 3.095316 4.804543 7 N 5.961896 4.632327 6.401121 2.827483 1.353264 8 N 7.155573 4.695341 5.977203 4.775499 2.188413 9 N 9.349516 12.806987 15.743229 9.480726 11.042690 10 C 3.851593 2.893070 5.669248 1.405975 2.467433 11 C 2.835361 3.115143 6.370664 2.391713 3.829682 12 C 3.661896 2.936272 6.370693 2.406419 1.449228 13 C 5.012778 2.370341 4.133324 2.419262 2.855208 14 C 3.921859 4.131082 6.401348 2.819348 5.019063 15 C 1.745816 4.153698 7.836357 3.015957 4.309118 16 C 5.232150 1.352905 3.587921 3.733901 3.363884 17 C 6.248211 3.613989 3.610236 2.745404 3.619843 18 C 2.534940 6.244800 9.960103 4.363586 5.648381 19 C 6.539339 2.333505 2.343460 4.864046 4.391614 20 C 7.395881 4.108369 2.353634 4.133132 4.592645 21 C 5.938341 3.559182 5.815283 4.190881 1.340960 22 C 1.716092 6.003695 10.142772 5.112821 5.861688 23 C 7.494068 3.588091 1.340437 4.989249 4.892062 24 C 3.982482 7.618251 11.112526 5.147330 6.596254 25 C 7.097116 5.173399 6.301464 4.035904 2.088792 26 C 4.707770 8.720792 12.419777 6.528993 7.777378 27 C 4.968381 8.014824 11.034670 4.831278 6.597381 28 C 6.081648 9.987729 13.517727 7.443113 8.781211 29 C 6.286946 9.375109 12.251083 6.001942 7.751287 30 C 6.760801 10.282521 13.442296 7.217960 8.770561 31 C 8.192131 11.674926 14.702675 8.445754 10.007885 32 H 2.776698 2.370691 6.074994 3.303743 4.076535 33 H 3.338068 3.902259 7.420325 2.565711 2.075227 34 H 3.338590 2.313440 6.391135 3.351767 2.059532 35 H 4.386617 4.978753 6.951159 2.528541 5.199317 36 H 4.789318 3.945336 5.471810 3.109227 5.152042 37 H 3.829424 4.647212 7.094109 3.846583 5.928534 38 H 5.213567 4.582670 6.354383 0.972399 2.490899 39 H 6.454257 4.491388 4.493791 2.326754 3.857205 40 H 6.946106 2.570739 2.607754 5.835696 5.079244 41 H 8.348498 5.191260 2.597036 4.752296 5.400930 42 H 5.815522 3.132172 5.826794 4.845905 2.128334 43 H 2.453176 6.811950 11.101084 6.152442 6.676880 44 H 8.044465 6.175870 6.755963 4.637277 3.129585 45 H 4.442048 8.712698 12.664826 7.040848 8.071026 46 H 4.895490 7.379923 10.105364 3.876270 5.880527 47 H 6.783441 10.855025 14.514924 8.490411 9.717756 48 H 7.107765 9.837980 12.361086 6.141355 8.012500 6 7 8 9 10 6 N 0.000000 7 N 5.127696 0.000000 8 N 6.974603 2.255219 0.000000 9 N 7.611363 10.684281 12.751863 0.000000 10 C 3.200710 2.981377 4.423806 10.326547 0.000000 11 C 2.490469 4.472222 5.863770 10.043012 1.558561 12 C 3.542863 2.429504 3.603161 10.337828 1.548951 13 C 4.650372 3.361711 4.202260 11.773972 1.536026 14 C 3.033242 5.406541 6.926123 10.123382 2.553413 15 C 1.296796 4.929819 6.484697 8.868302 2.546311 16 C 5.508298 4.199297 4.379515 12.879375 2.574782 17 C 5.473526 3.651639 4.518852 12.162234 2.547830 18 C 1.379058 6.023447 7.795182 6.865117 4.408498 19 C 6.841120 5.094722 4.851440 14.178271 3.864509 20 C 6.813061 4.640910 4.976958 13.518891 3.842112 21 C 6.042032 2.199892 1.322908 12.283987 3.533662 22 C 2.313748 6.500179 7.978026 7.767773 4.790107 23 C 7.379429 5.254328 5.112367 14.444876 4.328818 24 C 2.457356 6.731987 8.659771 5.389629 5.511442 25 C 6.437669 1.321987 1.355184 11.788696 4.084974 26 C 3.735694 7.966042 9.809207 4.831743 6.814681 27 C 2.838686 6.453393 8.555955 4.833235 5.539557 28 C 4.872988 8.810404 10.733650 3.509086 7.906495 29 C 4.221438 7.464744 9.597292 3.510574 6.832907 30 C 5.068319 8.588022 10.638095 2.595266 7.915579 31 C 6.469662 9.717721 11.783497 1.159834 9.236654 32 H 3.327593 4.962155 5.977468 10.938607 2.141216 33 H 2.953545 2.719047 4.199567 9.349455 2.163694 34 H 3.978666 3.304619 3.917287 10.979073 2.197510 35 H 2.804681 5.332040 7.109180 9.339435 2.828017 36 H 4.066904 5.511117 6.831349 11.085208 2.770676 37 H 3.275107 6.411634 7.883691 10.192778 3.500325 38 H 3.765532 1.996256 4.087050 9.639499 1.934685 39 H 5.242969 3.552389 4.841005 11.457714 2.711171 40 H 7.577166 5.914835 5.373907 15.021335 4.726354 41 H 7.552651 5.227911 5.583657 13.925916 4.710894 42 H 6.365938 3.227643 2.152047 12.879138 3.923857 43 H 3.356141 7.347971 8.724609 7.733048 5.806392 44 H 7.160784 2.101063 2.149856 11.988892 4.924186 45 H 4.091247 8.423836 10.119736 5.633783 7.123392 46 H 2.467775 5.639752 7.809335 5.651745 4.735306 47 H 5.836321 9.791245 11.654655 3.490548 8.895171 48 H 4.853746 7.548997 9.736580 3.492883 7.145168 11 12 13 14 15 11 C 0.000000 12 C 2.549971 0.000000 13 C 2.526227 2.528819 0.000000 14 C 1.532109 3.909993 3.078125 0.000000 15 C 1.507329 2.897031 3.869484 2.494651 0.000000 16 C 3.170017 3.087195 1.393686 3.847688 4.491841 17 C 3.562712 3.641657 1.394827 3.623273 4.909664 18 C 3.672247 4.402745 5.887666 4.292446 2.217518 19 C 4.449376 4.387839 2.448827 4.869641 5.830877 20 C 4.740545 4.801227 2.438347 4.686062 6.165325 21 C 4.828726 2.528755 3.455712 6.032924 5.410030 22 C 3.915555 4.544779 6.179302 4.770677 2.436445 23 C 5.074507 5.075744 2.792895 5.196976 6.527572 24 C 4.939422 5.511962 7.017439 5.350411 3.585212 25 C 5.612424 3.474314 4.081817 6.531008 6.170964 26 C 6.159699 6.691403 8.323153 6.587976 4.722795 27 C 5.221250 5.696472 7.003064 5.435636 4.123517 28 C 7.352578 7.803340 9.419732 7.672209 5.972167 29 C 6.582478 6.965624 8.270824 6.703279 5.508317 30 C 7.535421 7.923796 9.398100 7.723532 6.301561 31 C 8.916056 9.246870 10.699486 9.037344 7.718800 32 H 1.093563 2.823336 2.632487 2.150544 2.110598 33 H 2.842572 1.091701 3.462131 4.180644 2.622276 34 H 2.744794 1.089055 2.864958 4.224251 3.064332 35 H 2.166409 4.186637 3.545026 1.090476 2.752817 36 H 2.171142 4.246186 2.707748 1.092581 3.447044 37 H 2.163921 4.705872 4.019974 1.092506 2.726449 38 H 3.223737 2.422649 2.716075 3.777008 3.753784 39 H 3.746922 3.883174 2.129617 3.621270 4.933836 40 H 5.163975 5.067250 3.424248 5.653352 6.474449 41 H 5.620477 5.710218 3.422466 5.385706 7.020620 42 H 4.985512 2.864630 3.751119 6.271586 5.562951 43 H 4.950660 5.415663 7.178742 5.814198 3.496183 44 H 6.468137 4.457396 4.879906 7.254616 7.021679 45 H 6.339684 6.910821 8.605051 6.863200 4.847209 46 H 4.575467 5.049028 6.140664 4.717431 3.721118 47 H 8.289068 8.729737 10.411694 8.629496 6.866739 48 H 7.048730 7.364981 8.506032 7.056185 6.141093 16 17 18 19 20 16 C 0.000000 17 C 2.369713 0.000000 18 C 6.628041 6.794324 0.000000 19 C 1.383779 2.782818 7.989701 0.000000 20 C 2.755750 1.390585 8.132976 2.424286 0.000000 21 C 3.503582 4.154180 6.830008 4.225401 4.787381 22 C 6.652486 7.277830 1.367468 8.007391 8.547350 23 C 2.365091 2.384351 8.633135 1.386055 1.385032 24 C 7.896863 7.766653 1.475721 9.250585 9.139545 25 C 4.675539 4.181017 7.307195 5.288132 4.843207 26 C 9.120816 9.131256 2.510334 10.486270 10.498568 27 C 8.067814 7.524222 2.483253 9.374678 8.902610 28 C 10.308935 10.118999 3.780674 11.667206 11.499309 29 C 9.385852 8.689139 3.762915 10.674582 10.055990 30 C 10.429339 9.923282 4.269887 11.754479 11.300835 31 C 11.776678 11.142390 5.705296 13.086847 12.509539 32 H 2.753456 3.844119 4.310481 3.981176 4.813942 33 H 4.137608 4.473351 3.609993 5.461388 5.725624 34 H 2.924641 4.164133 4.684881 4.205271 5.162530 35 H 4.573280 3.832664 4.106314 5.595565 4.991039 36 H 3.389295 2.998654 5.355495 4.175155 3.850145 37 H 4.567242 4.625468 4.322580 5.534451 5.580288 38 H 3.997790 2.878604 4.908850 5.046859 4.192411 39 H 3.350034 1.083007 6.583814 3.865781 2.146088 40 H 2.151693 3.865186 8.645043 1.082421 3.409502 41 H 3.838776 2.163379 8.899815 3.399330 1.083101 42 H 3.404004 4.638933 7.079266 4.053146 5.152977 43 H 7.569330 8.314954 2.211947 8.913888 9.571512 44 H 5.560044 4.720232 8.035152 6.055574 5.273593 45 H 9.259933 9.533155 2.740638 10.625850 10.873192 46 H 7.289457 6.552379 2.671261 8.554223 7.922473 47 H 11.249117 11.154511 4.655547 12.615017 12.532536 48 H 9.710557 8.759364 4.630192 10.945491 10.093988 21 22 23 24 25 21 C 0.000000 22 C 6.879472 0.000000 23 C 4.795387 8.841040 0.000000 24 C 7.831499 2.538592 9.780681 0.000000 25 C 2.090239 7.712358 5.337912 8.008591 0.000000 26 C 8.955566 3.033285 11.088150 1.400300 9.209802 27 C 7.899640 3.763449 9.717076 1.400091 7.714812 28 C 9.984212 4.413443 12.185777 2.421531 10.026581 29 C 9.045568 4.946708 10.946876 2.421535 8.667671 30 C 10.025926 5.209465 12.123422 2.794364 9.781857 31 C 11.256945 6.620974 13.394854 4.229796 10.861073 32 H 4.832081 4.222237 4.842405 5.693640 5.970047 33 H 3.240495 3.837441 6.111998 4.603673 3.883734 34 H 2.645408 4.506699 5.151237 5.941629 4.135700 35 H 6.341393 4.877782 5.741510 4.913066 6.512095 36 H 6.021649 5.792264 4.342195 6.410385 6.494999 37 H 6.910752 4.658828 5.957775 5.393265 7.551887 38 H 3.707845 5.653853 5.091424 5.581370 3.189258 39 H 4.607050 7.257852 3.369881 7.385565 4.198350 40 H 4.711731 8.512695 2.161103 9.970385 6.014570 41 H 5.595415 9.417399 2.143800 9.809519 5.322247 42 H 1.080344 6.924519 4.876915 8.200290 3.149633 43 H 7.617837 1.079845 9.810956 2.943279 8.516362 44 H 3.134325 8.551259 5.900624 8.600808 1.080343 45 H 9.171949 2.746387 11.342641 2.161864 9.650971 46 H 7.211261 4.023869 8.801625 2.145951 6.907932 47 H 10.884129 5.077482 13.181952 3.404466 10.988565 48 H 9.313383 5.885001 11.087638 3.404668 8.697304 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385547 2.788282 0.000000 29 C 2.788060 1.385975 2.425460 0.000000 30 C 2.408237 2.408298 1.399724 1.399183 0.000000 31 C 3.720254 3.721118 2.454022 2.454716 1.435433 32 H 6.805190 6.145848 8.074235 7.524277 8.389764 33 H 5.744322 4.811250 6.816738 6.048468 6.948067 34 H 7.007547 6.345791 8.213625 7.654955 8.499747 35 H 6.208274 4.752696 7.158247 5.933032 7.041266 36 H 7.668839 6.415228 8.736202 7.653268 8.730933 37 H 6.494798 5.649969 7.608103 6.896644 7.784931 38 H 6.940239 5.167560 7.779688 6.242051 7.477749 39 H 8.778509 6.965335 9.658559 8.037655 9.330689 40 H 11.148145 10.201985 12.377795 11.529110 12.553673 41 H 11.191243 9.445417 12.119352 10.520286 11.815669 42 H 9.256137 8.434769 10.367294 9.638618 10.541953 43 H 2.931258 4.299776 4.260161 5.300856 5.285015 44 H 9.805494 8.156722 10.514882 8.990288 10.143370 45 H 1.084366 3.401792 2.132064 3.872259 3.385333 46 H 3.391719 1.083525 3.871745 2.146960 3.394164 47 H 2.147224 3.872257 1.083994 3.407211 2.156879 48 H 3.872129 2.147865 3.407185 1.084078 2.156144 31 32 33 34 35 31 C 0.000000 32 H 9.796428 0.000000 33 H 8.261826 3.316113 0.000000 34 H 9.863720 2.595702 1.778719 0.000000 35 H 8.290495 3.058551 4.274453 4.726581 0.000000 36 H 10.018156 2.494294 4.741493 4.533661 1.776111 37 H 9.103775 2.475917 4.896114 4.856576 1.774535 38 H 8.643868 4.034814 2.566848 3.478059 3.475588 39 H 10.480910 4.297451 4.508596 4.620260 3.511165 40 H 13.912712 4.513660 6.141396 4.680060 6.473436 41 H 12.960894 5.788629 6.573444 6.163120 5.544703 42 H 11.821408 4.754490 3.634514 2.541718 6.739631 43 H 6.625318 5.158068 4.668642 5.281131 5.935893 44 H 11.127201 6.907276 4.773649 5.187315 7.119788 45 H 4.584033 6.831211 6.001697 7.061642 6.642421 46 H 4.598833 5.583284 4.265834 5.811002 3.947643 47 H 2.674802 8.949528 7.732337 9.072246 8.159470 48 H 2.675665 8.055367 6.498801 8.158424 6.176938 36 37 38 39 40 36 H 0.000000 37 H 1.772672 0.000000 38 H 3.975290 4.812410 0.000000 39 H 3.135003 4.677896 2.401548 0.000000 40 H 4.986999 6.192169 6.023464 4.948124 0.000000 41 H 4.510460 6.277917 4.740824 2.495372 4.297308 42 H 6.248094 7.042446 4.524299 5.262464 4.307506 43 H 6.831304 5.625864 6.642259 8.315947 9.351710 44 H 7.182272 8.308348 3.713531 4.574333 6.812633 45 H 7.951241 6.659679 7.493779 9.290907 11.200039 46 H 5.619900 5.091239 4.208850 5.937701 9.433760 47 H 9.705710 8.495807 8.826228 10.719745 13.288440 48 H 7.921496 7.342455 6.296653 8.002567 11.857252 41 42 43 44 45 41 H 0.000000 42 H 6.051359 0.000000 43 H 10.460622 7.594840 0.000000 44 H 5.553873 4.165338 9.358226 0.000000 45 H 11.635276 9.350402 2.296914 10.328250 0.000000 46 H 8.421512 7.815448 4.765029 7.320180 4.294077 47 H 13.172758 11.220689 4.717929 11.486873 2.455908 48 H 10.455563 10.000198 6.316873 8.896717 4.956296 46 47 48 46 H 0.000000 47 H 4.955724 0.000000 48 H 2.479666 4.301813 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833111 0.0627930 0.0597303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.5763379304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5342006696 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000003 0.000018 -0.000009 Rot= 1.000000 0.000014 0.000002 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1626 979. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273037 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003944 -0.000006266 -0.000012511 2 9 0.000001055 -0.000001938 0.000000656 3 9 -0.000008960 0.000000758 -0.000001802 4 8 -0.000001631 0.000004433 -0.000003586 5 7 0.000003741 0.000013474 0.000025636 6 7 0.000001499 -0.000007643 0.000007030 7 7 -0.000003912 -0.000005246 -0.000008050 8 7 0.000012718 -0.000003936 0.000003001 9 7 -0.000013112 -0.000008101 0.000001778 10 6 -0.000002221 -0.000006986 0.000008456 11 6 0.000002316 0.000009298 -0.000004515 12 6 -0.000003284 -0.000004902 -0.000009674 13 6 -0.000003277 0.000001238 -0.000008313 14 6 -0.000001991 0.000001378 -0.000004740 15 6 0.000002322 0.000003177 0.000007575 16 6 0.000008600 0.000000180 0.000006532 17 6 0.000005048 0.000004620 0.000004165 18 6 -0.000002122 -0.000000254 -0.000004250 19 6 -0.000011072 0.000000442 -0.000009048 20 6 -0.000007776 -0.000000886 0.000001432 21 6 -0.000007368 -0.000017961 -0.000012695 22 6 0.000003628 0.000001257 0.000001307 23 6 0.000016340 0.000003415 0.000004612 24 6 0.000004289 -0.000002745 -0.000002620 25 6 -0.000001609 0.000004614 0.000010602 26 6 0.000001089 0.000002831 -0.000009670 27 6 -0.000001975 0.000003274 0.000002180 28 6 -0.000012080 -0.000002038 -0.000005541 29 6 0.000003373 -0.000003682 0.000008323 30 6 -0.000002604 -0.000004527 -0.000003254 31 6 0.000019358 0.000018807 -0.000002059 32 1 0.000002821 -0.000007281 0.000002118 33 1 0.000002138 -0.000001719 -0.000000836 34 1 -0.000001641 0.000000083 0.000002079 35 1 -0.000001496 0.000001371 0.000000562 36 1 -0.000002498 0.000000992 -0.000003724 37 1 0.000000589 -0.000000605 -0.000005413 38 1 0.000004466 0.000004403 0.000001328 39 1 -0.000000583 0.000002126 0.000001417 40 1 0.000002678 -0.000001161 0.000000444 41 1 -0.000000315 0.000003695 0.000001736 42 1 -0.000002589 0.000003547 0.000006426 43 1 0.000001794 -0.000001804 -0.000002709 44 1 -0.000001693 0.000002559 0.000005922 45 1 -0.000000340 -0.000005309 0.000003007 46 1 -0.000001855 0.000000850 -0.000001519 47 1 0.000002139 -0.000001445 -0.000000679 48 1 -0.000000055 0.000003610 -0.000001115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025636 RMS 0.000006145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014824 RMS 0.000003081 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.10D-08 DEPred=-1.52D-08 R= 7.20D-01 Trust test= 7.20D-01 RLast= 1.83D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00133 0.00316 0.00494 0.00572 0.00706 Eigenvalues --- 0.00783 0.00971 0.01279 0.01503 0.01632 Eigenvalues --- 0.01730 0.01794 0.01820 0.02025 0.02098 Eigenvalues --- 0.02100 0.02152 0.02159 0.02180 0.02189 Eigenvalues --- 0.02192 0.02206 0.02214 0.02217 0.02219 Eigenvalues --- 0.02247 0.02256 0.02278 0.02287 0.02295 Eigenvalues --- 0.02421 0.02486 0.02501 0.02601 0.02788 Eigenvalues --- 0.03793 0.04248 0.04920 0.05096 0.05471 Eigenvalues --- 0.05619 0.05685 0.05832 0.05945 0.06547 Eigenvalues --- 0.07255 0.07912 0.08384 0.09284 0.12739 Eigenvalues --- 0.14781 0.15726 0.15929 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16012 Eigenvalues --- 0.16037 0.16079 0.16151 0.16362 0.17116 Eigenvalues --- 0.17648 0.19208 0.21010 0.22010 0.22317 Eigenvalues --- 0.22805 0.23375 0.23640 0.23984 0.24137 Eigenvalues --- 0.24252 0.24671 0.24880 0.24953 0.24998 Eigenvalues --- 0.25054 0.25212 0.25862 0.26015 0.26934 Eigenvalues --- 0.27412 0.28986 0.29346 0.30103 0.30561 Eigenvalues --- 0.31430 0.32810 0.33184 0.33773 0.34510 Eigenvalues --- 0.34558 0.34590 0.34666 0.34918 0.35123 Eigenvalues --- 0.35482 0.35490 0.35516 0.35588 0.35651 Eigenvalues --- 0.35724 0.35751 0.35979 0.36052 0.36135 Eigenvalues --- 0.36423 0.39689 0.40425 0.41962 0.42584 Eigenvalues --- 0.43082 0.43817 0.45250 0.46095 0.46509 Eigenvalues --- 0.46747 0.46953 0.47603 0.47655 0.47811 Eigenvalues --- 0.48358 0.48781 0.49280 0.49761 0.52599 Eigenvalues --- 0.53114 0.53715 0.55289 0.56661 0.61056 Eigenvalues --- 0.62408 0.65499 1.29470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-7.91036935D-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: 1.55249 -0.55249 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027247 RMS(Int)= 0.00000003 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 3.29911 -0.00001 0.00002 -0.00001 0.00001 3.29912 R2 3.24294 0.00000 -0.00001 0.00001 0.00000 3.24295 R3 2.55662 0.00000 0.00001 0.00000 0.00001 2.55663 R4 2.53306 0.00001 -0.00000 0.00001 0.00001 2.53307 R5 2.65691 0.00001 -0.00001 0.00001 -0.00000 2.65691 R6 1.83757 0.00000 -0.00000 0.00000 -0.00000 1.83757 R7 2.55730 0.00001 -0.00001 0.00001 -0.00000 2.55730 R8 2.73864 -0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53405 -0.00000 -0.00000 -0.00000 -0.00001 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00001 -0.00001 2.45058 R11 2.60604 -0.00001 0.00002 -0.00001 0.00001 2.60605 R12 2.49819 -0.00000 -0.00001 0.00000 -0.00000 2.49819 R13 2.49993 -0.00000 0.00001 -0.00001 -0.00000 2.49993 R14 2.56093 -0.00001 0.00001 -0.00001 0.00000 2.56093 R15 2.19177 -0.00001 0.00000 -0.00001 -0.00001 2.19176 R16 2.94525 0.00000 0.00001 -0.00000 0.00000 2.94526 R17 2.92709 -0.00001 0.00000 -0.00001 -0.00001 2.92708 R18 2.90267 -0.00000 0.00000 -0.00001 -0.00001 2.90266 R19 2.89527 0.00000 -0.00001 0.00000 -0.00001 2.89526 R20 2.84844 0.00000 -0.00001 0.00000 -0.00000 2.84843 R21 2.06653 0.00000 0.00000 0.00001 0.00001 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 -0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 -0.00001 -0.00000 -0.00002 2.63367 R25 2.63584 -0.00000 0.00001 -0.00000 0.00001 2.63585 R26 2.06070 -0.00000 0.00000 -0.00000 -0.00000 2.06070 R27 2.06468 0.00000 0.00000 0.00000 0.00001 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61496 0.00001 0.00001 0.00001 0.00002 2.61498 R30 2.62783 0.00000 -0.00001 0.00000 -0.00000 2.62782 R31 2.04659 -0.00000 -0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 -0.00001 0.00000 -0.00001 2.58413 R33 2.78871 -0.00000 -0.00001 -0.00000 -0.00001 2.78870 R34 2.61926 -0.00001 -0.00001 -0.00001 -0.00002 2.61925 R35 2.04548 -0.00000 -0.00000 -0.00000 -0.00000 2.04548 R36 2.61733 -0.00000 0.00001 -0.00000 0.00001 2.61734 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04155 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64618 -0.00001 -0.00001 -0.00001 -0.00001 2.64617 R41 2.64579 -0.00000 -0.00001 -0.00000 -0.00001 2.64578 R42 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 0.00001 -0.00001 0.00000 2.61831 R44 2.04915 0.00001 0.00000 0.00001 0.00001 2.04916 R45 2.61911 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 0.00000 0.00000 0.00001 2.04757 R47 2.64509 -0.00000 -0.00001 -0.00000 -0.00001 2.64508 R48 2.04845 0.00000 -0.00000 0.00000 0.00000 2.04845 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04861 0.00000 -0.00000 0.00000 -0.00000 2.04861 R51 2.71257 0.00001 0.00000 0.00001 0.00002 2.71259 A1 1.56135 0.00000 -0.00000 0.00000 -0.00000 1.56135 A2 1.87563 0.00001 0.00002 0.00003 0.00004 1.87568 A3 2.09726 -0.00001 -0.00001 -0.00002 -0.00003 2.09723 A4 1.91071 0.00000 0.00001 -0.00000 0.00000 1.91071 A5 2.26820 0.00001 0.00001 0.00001 0.00002 2.26822 A6 1.95297 0.00000 -0.00000 0.00001 0.00000 1.95298 A7 1.79173 -0.00000 0.00000 -0.00001 -0.00000 1.79173 A8 1.79080 0.00001 0.00000 -0.00000 0.00000 1.79080 A9 1.87540 -0.00000 -0.00000 -0.00000 -0.00000 1.87540 A10 1.90163 -0.00000 0.00001 0.00001 0.00001 1.90165 A11 1.92959 0.00000 -0.00000 0.00002 0.00001 1.92961 A12 1.92485 0.00001 -0.00001 0.00002 0.00001 1.92486 A13 1.91005 0.00000 -0.00000 -0.00000 -0.00001 1.91004 A14 1.92183 -0.00001 0.00001 -0.00004 -0.00003 1.92181 A15 1.94450 -0.00001 0.00000 -0.00002 -0.00002 1.94447 A16 1.95993 0.00000 -0.00001 0.00001 -0.00000 1.95992 A17 1.85623 0.00000 -0.00001 0.00003 0.00002 1.85625 A18 1.92544 0.00001 -0.00000 0.00002 0.00002 1.92546 A19 1.89946 -0.00000 0.00000 -0.00001 -0.00001 1.89945 A20 1.87475 -0.00000 0.00001 -0.00002 -0.00001 1.87474 A21 1.93250 -0.00000 0.00001 -0.00000 0.00001 1.93251 A22 1.89717 0.00000 -0.00002 0.00001 -0.00001 1.89716 A23 1.87828 -0.00000 0.00001 -0.00002 -0.00001 1.87827 A24 1.89911 0.00000 0.00001 0.00000 0.00001 1.89912 A25 1.94836 0.00000 -0.00000 0.00000 -0.00000 1.94836 A26 1.90768 0.00000 -0.00001 0.00001 0.00000 1.90768 A27 2.14562 -0.00001 0.00002 -0.00003 -0.00001 2.14561 A28 2.10630 0.00000 -0.00001 0.00002 0.00001 2.10631 A29 2.03126 0.00000 -0.00001 0.00001 -0.00000 2.03126 A30 1.92432 -0.00000 0.00000 -0.00001 -0.00000 1.92432 A31 1.92869 0.00000 0.00001 -0.00000 0.00001 1.92869 A32 1.91880 0.00000 0.00000 0.00001 0.00002 1.91882 A33 1.90060 0.00000 -0.00001 -0.00000 -0.00001 1.90059 A34 1.89821 -0.00000 -0.00001 -0.00001 -0.00001 1.89820 A35 1.89260 -0.00000 -0.00000 0.00000 -0.00000 1.89260 A36 1.98573 -0.00000 -0.00000 -0.00000 -0.00000 1.98572 A37 2.11378 0.00000 -0.00001 -0.00000 -0.00001 2.11377 A38 2.18365 0.00000 0.00001 0.00000 0.00001 2.18367 A39 2.08227 0.00000 -0.00000 -0.00000 -0.00001 2.08227 A40 2.04209 0.00000 -0.00001 0.00001 -0.00000 2.04209 A41 2.15880 -0.00000 0.00001 -0.00001 0.00001 2.15881 A42 2.13252 -0.00000 0.00000 -0.00001 -0.00001 2.13251 A43 2.05891 0.00000 0.00000 0.00000 0.00001 2.05891 A44 2.09173 0.00000 -0.00001 0.00000 -0.00000 2.09173 A45 2.00353 -0.00000 0.00000 -0.00000 -0.00000 2.00353 A46 2.07295 0.00000 0.00000 -0.00000 0.00000 2.07295 A47 2.20662 0.00000 -0.00001 0.00000 -0.00000 2.20661 A48 2.04677 -0.00000 -0.00000 -0.00000 -0.00001 2.04676 A49 2.11201 -0.00000 -0.00000 -0.00001 -0.00001 2.11200 A50 2.12440 0.00000 0.00001 0.00001 0.00002 2.12442 A51 2.06676 -0.00000 0.00001 -0.00000 0.00001 2.06676 A52 2.12036 0.00000 -0.00000 0.00000 -0.00000 2.12036 A53 2.09606 0.00000 -0.00000 0.00000 -0.00000 2.09606 A54 1.92810 -0.00000 -0.00001 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1.02173 D60 -3.12357 0.00000 -0.00010 0.00000 -0.00010 -3.12367 D61 1.05762 0.00000 -0.00010 0.00001 -0.00010 1.05752 D62 -1.03088 0.00000 -0.00011 -0.00000 -0.00011 -1.03099 D63 1.93042 0.00000 -0.00002 0.00000 -0.00002 1.93040 D64 -1.21989 0.00000 0.00001 -0.00006 -0.00005 -1.21994 D65 -2.17233 -0.00000 -0.00003 -0.00000 -0.00004 -2.17236 D66 0.96055 -0.00000 0.00000 -0.00007 -0.00007 0.96048 D67 -0.10442 -0.00000 -0.00002 -0.00002 -0.00004 -0.10446 D68 3.02846 -0.00000 0.00001 -0.00009 -0.00007 3.02839 D69 -0.00316 -0.00000 0.00003 -0.00003 0.00000 -0.00316 D70 3.13207 -0.00000 0.00002 -0.00003 -0.00001 3.13207 D71 -3.13989 0.00000 0.00002 0.00000 0.00002 -3.13987 D72 -0.00465 0.00000 0.00001 0.00001 0.00001 -0.00464 D73 -3.13408 0.00000 -0.00003 0.00003 0.00000 -3.13408 D74 0.01514 0.00000 -0.00003 0.00003 0.00000 0.01514 D75 0.00276 -0.00000 -0.00001 -0.00001 -0.00001 0.00274 D76 -3.13120 -0.00000 -0.00001 -0.00001 -0.00002 -3.13122 D77 3.13838 -0.00000 -0.00001 -0.00000 -0.00001 3.13836 D78 -0.00158 -0.00000 -0.00000 -0.00001 -0.00001 -0.00159 D79 0.00300 0.00000 0.00000 -0.00001 -0.00000 0.00300 D80 -3.13696 -0.00000 0.00001 -0.00001 0.00000 -3.13696 D81 0.00059 0.00000 0.00000 0.00001 0.00001 0.00060 D82 -3.14091 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D83 3.13441 0.00000 0.00001 0.00001 0.00001 3.13442 D84 -0.00710 -0.00000 0.00000 -0.00000 -0.00000 -0.00710 D85 0.00337 0.00000 0.00001 0.00005 0.00007 0.00344 D86 -3.12321 0.00000 0.00004 0.00001 0.00005 -3.12317 D87 3.13054 0.00000 -0.00002 0.00004 0.00002 3.13057 D88 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D89 -2.92919 0.00000 0.00040 0.00002 0.00041 -2.92878 D90 0.21406 0.00000 0.00041 0.00004 0.00044 0.21450 D91 0.22734 0.00000 0.00043 0.00003 0.00046 0.22779 D92 -2.91260 0.00000 0.00044 0.00005 0.00049 -2.91211 D93 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14145 D94 0.00068 0.00000 -0.00001 0.00001 -0.00000 0.00068 D95 -0.00151 0.00000 -0.00000 0.00000 -0.00000 -0.00151 D96 3.14063 0.00000 -0.00001 0.00001 -0.00001 3.14063 D97 3.13974 -0.00000 -0.00001 0.00000 -0.00001 3.13974 D98 -0.00240 -0.00000 0.00001 -0.00001 0.00000 -0.00240 D99 -0.00194 0.00000 -0.00001 0.00001 0.00001 -0.00193 D100 3.13910 0.00000 0.00001 0.00000 0.00001 3.13911 D101 -3.13035 0.00000 0.00001 0.00002 0.00003 -3.13032 D102 0.02477 0.00000 0.00003 0.00002 0.00004 0.02481 D103 0.00959 -0.00000 0.00000 -0.00000 0.00000 0.00959 D104 -3.11848 -0.00000 0.00002 -0.00000 0.00001 -3.11846 D105 3.13239 -0.00000 -0.00001 -0.00002 -0.00003 3.13236 D106 -0.00710 -0.00000 -0.00001 -0.00002 -0.00003 -0.00713 D107 -0.00759 -0.00000 0.00000 -0.00000 0.00000 -0.00759 D108 3.13611 -0.00000 -0.00000 -0.00000 -0.00000 3.13611 D109 -0.00513 0.00000 -0.00001 0.00001 0.00000 -0.00513 D110 -3.13997 -0.00000 0.00000 -0.00001 -0.00000 -3.13997 D111 3.12315 0.00000 -0.00002 0.00001 -0.00001 3.12314 D112 -0.01169 -0.00000 -0.00001 -0.00001 -0.00001 -0.01171 D113 0.00116 -0.00000 0.00000 -0.00001 -0.00001 0.00115 D114 -3.13862 0.00000 -0.00001 0.00001 0.00001 -3.13861 D115 3.14062 -0.00000 0.00000 -0.00001 -0.00000 3.14062 D116 0.00084 0.00000 -0.00000 0.00001 0.00001 0.00085 D117 -0.00144 -0.00000 0.00001 -0.00002 -0.00001 -0.00145 D118 -3.14008 -0.00000 0.00003 -0.00003 -0.00001 -3.14009 D119 3.13342 0.00000 -0.00000 -0.00000 -0.00000 3.13341 D120 -0.00523 -0.00000 0.00001 -0.00001 -0.00000 -0.00523 D121 0.00342 0.00000 -0.00001 0.00002 0.00001 0.00342 D122 -3.14113 0.00000 -0.00002 0.00003 0.00001 -3.14112 D123 -3.13998 -0.00000 -0.00000 -0.00000 -0.00001 -3.13999 D124 -0.00134 0.00000 -0.00001 0.00001 -0.00001 -0.00135 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001349 0.000006 NO RMS Displacement 0.000272 0.000004 NO Predicted change in Energy=-8.716454D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758855 -1.708961 2.595305 2 9 0 -3.550022 -0.981800 1.771233 3 9 0 -6.992874 -0.953299 -1.393656 4 8 0 -0.814898 0.231383 -1.270336 5 7 0 -2.111836 2.017708 0.699617 6 7 0 1.553665 -1.055851 0.250823 7 7 0 -1.844231 2.724720 -0.422809 8 7 0 -3.651214 3.571505 0.627796 9 7 0 8.626168 1.001364 -1.667668 10 6 0 -1.512661 -0.224507 -0.138057 11 6 0 -0.879795 -1.584588 0.284760 12 6 0 -1.360049 0.815577 0.999558 13 6 0 -2.998409 -0.432568 -0.467641 14 6 0 -0.817431 -2.562589 -0.892937 15 6 0 0.487307 -1.413678 0.896199 16 6 0 -3.943274 -0.796314 0.490094 17 6 0 -3.470596 -0.255315 -1.768092 18 6 0 2.655959 -0.987333 1.076698 19 6 0 -5.286876 -0.977229 0.212833 20 6 0 -4.810182 -0.426768 -2.099502 21 6 0 -3.195277 2.528753 1.302240 22 6 0 2.413411 -1.305321 2.384371 23 6 0 -5.696528 -0.784762 -1.097228 24 6 0 3.950437 -0.574580 0.500768 25 6 0 -2.794221 3.644041 -0.419500 26 6 0 5.148809 -0.723316 1.209714 27 6 0 3.985242 -0.018846 -0.783830 28 6 0 6.353177 -0.317684 0.657712 29 6 0 5.184461 0.388260 -1.346920 30 6 0 6.374169 0.241528 -0.625273 31 6 0 7.619624 0.661598 -1.202226 32 1 0 -1.533370 -2.001867 1.055866 33 1 0 -0.304872 1.077941 1.097447 34 1 0 -1.724178 0.427590 1.949777 35 1 0 -0.155968 -2.176876 -1.669356 36 1 0 -1.812409 -2.713200 -1.318470 37 1 0 -0.436280 -3.529037 -0.554890 38 1 0 -1.006868 1.179487 -1.369354 39 1 0 -2.756346 0.018018 -2.534927 40 1 0 -5.984434 -1.256128 0.992102 41 1 0 -5.164528 -0.286772 -3.113378 42 1 0 -3.603331 2.118521 2.214571 43 1 0 3.097875 -1.312202 3.219552 44 1 0 -2.863498 4.390913 -1.197011 45 1 0 5.150187 -1.170694 2.197496 46 1 0 3.058190 0.091193 -1.333830 47 1 0 7.276922 -0.437493 1.212136 48 1 0 5.203596 0.820295 -2.341004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446827 0.000000 3 F 8.750551 4.676598 0.000000 4 O 4.602696 4.266597 6.291746 0.000000 5 N 5.071741 3.494823 6.085492 2.958669 0.000000 6 N 2.560248 5.325857 8.703917 3.095317 4.804589 7 N 5.961761 4.632692 6.401476 2.827465 1.353263 8 N 7.155635 4.695771 5.977191 4.775354 2.188407 9 N 9.349514 12.806973 15.743261 9.480742 11.042722 10 C 3.851579 2.893047 5.669250 1.405974 2.467436 11 C 2.835358 3.114975 6.370663 2.391712 3.829696 12 C 3.661892 2.936329 6.370645 2.406427 1.449230 13 C 5.012769 2.370335 4.133330 2.419271 2.855234 14 C 3.921887 4.130829 6.401299 2.819347 5.019048 15 C 1.745822 4.153580 7.836357 3.015930 4.309129 16 C 5.232099 1.352912 3.587927 3.733900 3.364043 17 C 6.248246 3.613988 3.610240 2.745426 3.619731 18 C 2.534940 6.244726 9.960110 4.363563 5.648392 19 C 6.539301 2.333515 2.343462 4.864064 4.391753 20 C 7.395904 4.108364 2.353635 4.133155 4.592560 21 C 5.938467 3.559463 5.815005 4.190735 1.340957 22 C 1.716093 6.003593 10.142762 5.112761 5.861636 23 C 7.494059 3.588090 1.340443 4.989271 4.892087 24 C 3.982475 7.618188 11.112531 5.147311 6.596261 25 C 7.097044 5.173872 6.301841 4.035825 2.088787 26 C 4.707766 8.720767 12.419779 6.529005 7.777556 27 C 4.968361 8.014725 11.034678 4.831216 6.597160 28 C 6.081641 9.987709 13.517737 7.443128 8.781358 29 C 6.286928 9.375026 12.251100 6.001898 7.751087 30 C 6.760790 10.282477 13.442316 7.217957 8.770543 31 C 8.192127 11.674896 14.702708 8.445761 10.007864 32 H 2.776681 2.370479 6.075018 3.303759 4.076582 33 H 3.337951 3.902245 7.420303 2.565772 2.075223 34 H 3.338713 2.313431 6.390975 3.351778 2.059528 35 H 4.386704 4.978500 6.951003 2.528461 5.199230 36 H 4.789314 3.945036 5.471757 3.109327 5.152071 37 H 3.829458 4.647005 7.094144 3.846553 5.928546 38 H 5.213390 4.582802 6.354654 0.972398 2.490826 39 H 6.454330 4.491389 4.493788 2.326786 3.856998 40 H 6.946025 2.570732 2.607776 5.835702 5.079426 41 H 8.348542 5.191254 2.597028 4.752322 5.400787 42 H 5.815775 3.132312 5.826181 4.845743 2.128334 43 H 2.453185 6.811852 11.101069 6.152361 6.676785 44 H 8.044349 6.176393 6.756554 4.637222 3.129584 45 H 4.442047 8.712692 12.664816 7.040875 8.071339 46 H 4.895467 7.379782 10.105366 3.876144 5.880096 47 H 6.783435 10.855025 14.514933 8.490442 9.717996 48 H 7.107743 9.837879 12.361108 6.141289 8.012161 6 7 8 9 10 6 N 0.000000 7 N 5.127592 0.000000 8 N 6.974618 2.255217 0.000000 9 N 7.611375 10.684048 12.751819 0.000000 10 C 3.200737 2.981436 4.423759 10.326583 0.000000 11 C 2.490470 4.472240 5.863764 10.043030 1.558562 12 C 3.542961 2.429483 3.603163 10.337946 1.548946 13 C 4.650382 3.361935 4.202230 11.773998 1.536022 14 C 3.033241 5.406568 6.926043 10.123415 2.553394 15 C 1.296792 4.929725 6.484708 8.868308 2.546308 16 C 5.508262 4.199649 4.379737 12.879381 2.574765 17 C 5.473580 3.651775 4.518568 12.162278 2.547836 18 C 1.379063 6.023252 7.795187 6.865119 4.408506 19 C 6.841098 5.095123 4.851656 14.178290 3.864506 20 C 6.813100 4.641126 4.976700 13.518933 3.842111 21 C 6.042129 2.199892 1.322907 12.284129 3.533566 22 C 2.313747 6.499924 7.978012 7.767764 4.790078 23 C 7.379434 5.254665 5.112345 14.444905 4.328815 24 C 2.457358 6.731757 8.659749 5.389635 5.511451 25 C 6.437580 1.321985 1.355185 11.788425 4.085005 26 C 3.735654 7.965971 9.809410 4.831756 6.814726 27 C 2.838741 6.452925 8.555628 4.833239 5.539517 28 C 4.872962 8.810292 10.733803 3.509097 7.906538 29 C 4.221483 7.464283 9.596963 3.510573 6.832882 30 C 5.068332 8.587743 10.638009 2.595272 7.915596 31 C 6.469686 9.717433 11.783392 1.159831 9.236680 32 H 3.327586 4.962231 5.977539 10.938613 2.141236 33 H 2.953642 2.718949 4.199576 9.349609 2.163699 34 H 3.978856 3.304601 3.917308 10.979289 2.197504 35 H 2.804752 5.331956 7.108976 9.339546 2.827939 36 H 4.066933 5.511280 6.831301 11.085297 2.770707 37 H 3.275012 6.411649 7.883669 10.192681 3.500323 38 H 3.765374 1.996214 4.086921 9.639300 1.934714 39 H 5.243071 3.552356 4.840545 11.457780 2.711190 40 H 7.577107 5.915269 5.374260 15.021329 4.726336 41 H 7.552712 5.228061 5.583261 13.925971 4.710896 42 H 6.366125 3.227644 2.152048 12.879459 3.923715 43 H 3.356136 7.347649 8.724563 7.733015 5.806347 44 H 7.160642 2.101069 2.149849 11.988452 4.924250 45 H 4.091172 8.423902 10.120132 5.633806 7.123456 46 H 2.467880 5.639074 7.808755 5.651747 4.735210 47 H 5.836279 9.791224 11.654942 3.490564 8.895232 48 H 4.853812 7.548389 9.736047 3.492873 7.145117 11 12 13 14 15 11 C 0.000000 12 C 2.549974 0.000000 13 C 2.526220 2.528787 0.000000 14 C 1.532106 3.909985 3.078073 0.000000 15 C 1.507327 2.897064 3.869477 2.494664 0.000000 16 C 3.169928 3.087199 1.393677 3.847519 4.491782 17 C 3.562783 3.641580 1.394831 3.623354 4.909709 18 C 3.672251 4.402812 5.887667 4.292474 2.217521 19 C 4.449317 4.387831 2.448832 4.869500 5.830837 20 C 4.740590 4.801147 2.438345 4.686106 6.165355 21 C 4.828695 2.528765 3.455526 6.032804 5.410088 22 C 3.915553 4.544768 6.179278 4.770725 2.436447 23 C 5.074499 5.075692 2.792896 5.196922 6.527565 24 C 4.939425 5.512041 7.017439 5.350436 3.585209 25 C 5.612448 3.474303 4.082004 6.531011 6.170900 26 C 6.159659 6.691606 8.323174 6.587875 4.722764 27 C 5.221303 5.696390 7.003037 5.435826 4.123542 28 C 7.352552 7.803525 9.419755 7.672140 5.972145 29 C 6.582530 6.965570 8.270807 6.703456 5.508340 30 C 7.535440 7.923871 9.398111 7.723590 6.301566 31 C 8.916086 9.246950 10.699507 9.037419 7.718815 32 H 1.093566 2.823331 2.632511 2.150538 2.110591 33 H 2.842543 1.091703 3.462121 4.180647 2.622253 34 H 2.744836 1.089055 2.864865 4.224262 3.064467 35 H 2.166403 4.186608 3.544884 1.090474 2.752879 36 H 2.171148 4.246192 2.707728 1.092585 3.447058 37 H 2.163932 4.705882 4.019980 1.092508 2.726429 38 H 3.223717 2.422584 2.716255 3.777035 3.753637 39 H 3.747056 3.883082 2.129623 3.621471 4.933929 40 H 5.163871 5.067243 3.424243 5.653152 6.474369 41 H 5.620553 5.710121 3.422463 5.385810 7.020674 42 H 4.985462 2.864653 3.750766 6.271414 5.563079 43 H 4.950662 5.415617 7.178707 5.814264 3.496189 44 H 6.468179 4.457387 4.880180 7.254657 7.021587 45 H 6.339601 6.911114 8.605080 6.862989 4.847150 46 H 4.575565 5.048788 6.140603 4.717774 3.721170 47 H 8.289021 8.729985 10.411729 8.629364 6.866704 48 H 7.048812 7.364836 8.506001 7.056457 6.141132 16 17 18 19 20 16 C 0.000000 17 C 2.369707 0.000000 18 C 6.628006 6.794362 0.000000 19 C 1.383788 2.782822 7.989680 0.000000 20 C 2.755739 1.390583 8.133003 2.424281 0.000000 21 C 3.503591 4.153766 6.830132 4.225340 4.786948 22 C 6.652430 7.277843 1.367463 8.007349 8.547355 23 C 2.365085 2.384355 8.633136 1.386045 1.385034 24 C 7.896832 7.766685 1.475715 9.250567 9.139568 25 C 4.675942 4.181048 7.307031 5.288602 4.843345 26 C 9.120810 9.131293 2.510319 10.486266 10.498589 27 C 8.067757 7.524241 2.483248 9.374646 8.902633 28 C 10.308933 10.119038 3.780662 11.667208 11.499335 29 C 9.385807 8.689164 3.762911 10.674562 10.056020 30 C 10.429324 9.923320 4.269882 11.754478 11.300871 31 C 11.776674 11.142437 5.705299 13.086859 12.509585 32 H 2.753379 3.844220 4.310474 3.981129 4.814019 33 H 4.137593 4.473331 3.610029 5.461376 5.725596 34 H 2.924552 4.164000 4.685069 4.205153 5.162365 35 H 4.573059 3.832611 4.106428 5.595356 4.990953 36 H 3.389092 2.998824 5.355535 4.174974 3.850250 37 H 4.567141 4.625601 4.322531 5.534384 5.580405 38 H 3.997976 2.878819 4.908623 5.047099 4.192656 39 H 3.350028 1.083005 6.583890 3.865784 2.146083 40 H 2.151691 3.865189 8.644987 1.082419 3.409504 41 H 3.838763 2.163375 8.899862 3.399321 1.083100 42 H 3.403769 4.638354 7.079534 4.052770 5.152302 43 H 7.569271 8.314951 2.211935 8.913844 9.571504 44 H 5.560536 4.720396 8.034904 6.056185 5.273910 45 H 9.259936 9.533189 2.740617 10.625845 10.873204 46 H 7.289366 6.552381 2.671264 8.554169 7.922488 47 H 11.249129 11.154554 4.655531 12.615028 12.532563 48 H 9.710498 8.759382 4.630190 10.945464 10.094021 21 22 23 24 25 21 C 0.000000 22 C 6.879573 0.000000 23 C 4.795110 8.841020 0.000000 24 C 7.831620 2.538581 9.780681 0.000000 25 C 2.090240 7.712154 5.338258 8.008375 0.000000 26 C 8.955908 3.033307 11.088152 1.400294 9.209771 27 C 7.899481 3.763398 9.717073 1.400087 7.714311 28 C 9.984518 4.413449 12.185786 2.421525 10.026492 29 C 9.045428 4.946662 10.946883 2.421534 8.667155 30 C 10.026016 5.209444 12.123438 2.794365 9.781555 31 C 11.257029 6.620959 13.394883 4.229805 10.860746 32 H 4.832096 4.222225 4.842422 5.693630 5.970153 33 H 3.240561 3.837340 6.111973 4.603749 3.883665 34 H 2.645434 4.506828 5.151079 5.941820 4.135701 35 H 6.341193 4.877911 5.741352 4.913182 6.511958 36 H 6.021505 5.792297 4.342144 6.410438 6.495123 37 H 6.910703 4.658852 5.957801 5.393191 7.551905 38 H 3.707704 5.653586 5.091683 5.581128 3.189182 39 H 4.606550 7.257900 3.369882 7.385632 4.198156 40 H 4.711783 8.512616 2.161106 9.970335 6.015125 41 H 5.594892 9.417423 2.143800 9.809561 5.322277 42 H 1.080346 6.924790 4.876325 8.200569 3.149635 43 H 7.617926 1.079845 9.810929 2.943252 8.516093 44 H 3.134322 8.550974 5.901155 8.600482 1.080343 45 H 9.172468 2.746450 11.342636 2.161859 9.651112 46 H 7.210854 4.023806 8.801612 2.145952 6.907202 47 H 10.884562 5.077499 13.181964 3.404458 10.988588 48 H 9.313063 5.884942 11.087647 3.404666 8.696598 26 27 28 29 30 26 C 0.000000 27 C 2.413377 0.000000 28 C 1.385549 2.788273 0.000000 29 C 2.788055 1.385977 2.425449 0.000000 30 C 2.408238 2.408300 1.399717 1.399182 0.000000 31 C 3.720264 3.721128 2.454027 2.454724 1.435441 32 H 6.805137 6.145887 8.074195 7.524316 8.389769 33 H 5.744543 4.811156 6.816946 6.048418 6.948161 34 H 7.007869 6.345816 8.213923 7.655001 8.499925 35 H 6.208264 4.752985 7.158268 5.933301 7.041412 36 H 7.668762 6.415461 8.736165 7.653499 8.731036 37 H 6.494545 5.650106 7.607885 6.896756 7.784878 38 H 6.940074 5.167205 7.779511 6.241722 7.477509 39 H 8.778576 6.965393 9.658625 8.037714 9.330758 40 H 11.148110 10.201923 12.377768 11.529061 12.553643 41 H 11.191275 9.445468 12.119390 10.520343 11.815723 42 H 9.256659 8.434760 10.367785 9.638636 10.542216 43 H 2.931308 4.299681 4.260174 5.300762 5.284965 44 H 9.805342 8.156097 10.514655 8.989624 10.142917 45 H 1.084371 3.401787 2.132076 3.872260 3.385340 46 H 3.391716 1.083529 3.871739 2.146963 3.394168 47 H 2.147222 3.872248 1.083995 3.407202 2.156873 48 H 3.872123 2.147868 3.407173 1.084077 2.156141 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261929 3.316044 0.000000 34 H 9.863899 2.595717 1.778722 0.000000 35 H 8.290656 3.058546 4.274483 4.726590 0.000000 36 H 10.018284 2.494260 4.741526 4.533629 1.776108 37 H 9.103738 2.475963 4.896093 4.856639 1.774527 38 H 8.643640 4.034837 2.566752 3.478005 3.475515 39 H 10.480984 4.297604 4.508581 4.620140 3.511230 40 H 13.912697 4.513553 6.141368 4.679940 6.473187 41 H 12.960959 5.788735 6.573412 6.162943 5.544670 42 H 11.821668 4.754464 3.634640 2.541767 6.739409 43 H 6.625271 5.158062 4.668491 5.281231 5.936040 44 H 11.126709 6.907411 4.773561 5.187317 7.119669 45 H 4.584051 6.831113 6.002011 7.062065 6.642305 46 H 4.598844 5.583366 4.265555 5.810876 3.948104 47 H 2.674806 8.949465 7.732612 9.072611 8.159430 48 H 2.675666 8.055436 6.498658 8.158375 6.177303 36 37 38 39 40 36 H 0.000000 37 H 1.772674 0.000000 38 H 3.975487 4.812392 0.000000 39 H 3.135337 4.678124 2.401716 0.000000 40 H 4.986742 6.192037 6.023691 4.948124 0.000000 41 H 4.510649 6.278095 4.741062 2.495365 4.297309 42 H 6.247825 7.042374 4.524149 5.261866 4.307242 43 H 6.831349 5.625924 6.641950 8.315974 9.351632 44 H 7.182477 8.308388 3.713493 4.574245 6.813335 45 H 7.951042 6.659280 7.493671 9.290970 11.200003 46 H 5.620284 5.091574 4.208366 5.937745 9.433678 47 H 9.705603 8.495499 8.826092 10.719815 13.288421 48 H 7.921836 7.342689 6.296269 8.002621 11.857198 41 42 43 44 45 41 H 0.000000 42 H 6.050605 0.000000 43 H 10.460632 7.595131 0.000000 44 H 5.554093 4.165335 9.357859 0.000000 45 H 11.635293 9.351112 2.297087 10.328276 0.000000 46 H 8.421564 7.815182 4.764912 7.319337 4.294074 47 H 13.172792 11.221318 4.717973 11.486757 2.455915 48 H 10.455628 10.000031 6.316755 8.895844 4.956296 46 47 48 46 H 0.000000 47 H 4.955719 0.000000 48 H 2.479669 4.301803 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833103 0.0627937 0.0597298 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.5768608836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5347236033 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000016 -0.000021 -0.000012 Rot= 1.000000 0.000012 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1373 392. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3122 594. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273038 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006268 0.000000598 -0.000011247 2 9 -0.000002014 -0.000001653 -0.000002191 3 9 -0.000005263 0.000000892 -0.000000176 4 8 -0.000000064 0.000003109 -0.000003519 5 7 0.000004365 0.000000292 0.000016481 6 7 0.000006257 -0.000001350 0.000004301 7 7 0.000003162 0.000004797 -0.000002394 8 7 0.000011035 -0.000004821 0.000001864 9 7 -0.000008931 0.000001701 0.000003447 10 6 -0.000002662 -0.000006519 0.000010182 11 6 0.000000367 0.000005508 -0.000002876 12 6 -0.000004685 -0.000003508 -0.000005964 13 6 -0.000001993 0.000003482 -0.000015986 14 6 -0.000000749 -0.000001753 -0.000007674 15 6 0.000002433 -0.000003923 0.000009631 16 6 0.000001505 -0.000001973 0.000013280 17 6 0.000004819 0.000003954 0.000006347 18 6 -0.000009199 0.000001012 -0.000008063 19 6 -0.000001751 0.000000566 -0.000002539 20 6 -0.000008147 -0.000000056 0.000002136 21 6 -0.000002516 -0.000010574 -0.000003826 22 6 0.000006372 -0.000005161 0.000003486 23 6 0.000010890 0.000004092 -0.000002809 24 6 0.000003371 -0.000000085 -0.000001047 25 6 -0.000010061 0.000002253 0.000005948 26 6 0.000004811 0.000000622 -0.000005478 27 6 -0.000002228 0.000003334 -0.000004372 28 6 -0.000009851 -0.000002803 0.000001140 29 6 0.000001341 -0.000002366 0.000007855 30 6 -0.000000547 0.000004421 -0.000004205 31 6 0.000011319 -0.000000313 -0.000005176 32 1 0.000003814 -0.000004529 -0.000000396 33 1 0.000000687 -0.000000848 -0.000000303 34 1 -0.000000379 -0.000001590 0.000001866 35 1 -0.000000616 0.000001768 -0.000000261 36 1 -0.000000930 0.000002001 -0.000002214 37 1 -0.000000483 0.000000408 -0.000004247 38 1 0.000000766 0.000003208 0.000001721 39 1 0.000001662 0.000002196 0.000001064 40 1 0.000000962 -0.000001490 0.000000319 41 1 -0.000000681 0.000003600 0.000000906 42 1 -0.000002113 0.000003797 0.000005514 43 1 0.000001571 -0.000002804 -0.000002772 44 1 -0.000000380 0.000002133 0.000005189 45 1 -0.000000053 -0.000004393 -0.000000032 46 1 -0.000000373 0.000000500 -0.000000410 47 1 0.000002104 -0.000001442 -0.000000875 48 1 -0.000000676 0.000003710 -0.000001627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016481 RMS 0.000004778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009622 RMS 0.000002302 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -9.89D-09 DEPred=-8.72D-09 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.36D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00147 0.00320 0.00418 0.00541 0.00705 Eigenvalues --- 0.00778 0.00975 0.01284 0.01510 0.01627 Eigenvalues --- 0.01783 0.01803 0.01820 0.02074 0.02099 Eigenvalues --- 0.02100 0.02152 0.02159 0.02183 0.02190 Eigenvalues --- 0.02193 0.02207 0.02212 0.02217 0.02218 Eigenvalues --- 0.02247 0.02254 0.02278 0.02286 0.02300 Eigenvalues --- 0.02443 0.02501 0.02564 0.02669 0.02793 Eigenvalues --- 0.03826 0.04745 0.04898 0.05128 0.05538 Eigenvalues --- 0.05620 0.05689 0.05884 0.06428 0.06621 Eigenvalues --- 0.07277 0.07820 0.08354 0.09294 0.12726 Eigenvalues --- 0.14806 0.15841 0.15931 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16011 Eigenvalues --- 0.16054 0.16061 0.16141 0.16483 0.17022 Eigenvalues --- 0.17691 0.19154 0.20534 0.21998 0.22357 Eigenvalues --- 0.22757 0.23318 0.23675 0.23964 0.24108 Eigenvalues --- 0.24233 0.24694 0.24901 0.24974 0.25020 Eigenvalues --- 0.25175 0.25402 0.25882 0.26055 0.27000 Eigenvalues --- 0.27526 0.29031 0.29405 0.29839 0.30663 Eigenvalues --- 0.31322 0.32742 0.33135 0.33668 0.34511 Eigenvalues --- 0.34558 0.34588 0.34672 0.34862 0.35183 Eigenvalues --- 0.35440 0.35490 0.35522 0.35576 0.35623 Eigenvalues --- 0.35694 0.35807 0.35938 0.36058 0.36127 Eigenvalues --- 0.36242 0.39706 0.40252 0.41962 0.42594 Eigenvalues --- 0.43167 0.43591 0.45196 0.45899 0.46636 Eigenvalues --- 0.46760 0.47434 0.47643 0.47703 0.47967 Eigenvalues --- 0.48201 0.49069 0.49636 0.50974 0.52441 Eigenvalues --- 0.53314 0.54757 0.55003 0.56271 0.61156 Eigenvalues --- 0.62668 0.65442 1.28560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.29207405D-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: 1.69477 -0.69477 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026455 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 3.29912 -0.00001 0.00001 -0.00002 -0.00001 3.29911 R2 3.24295 0.00000 0.00000 0.00001 0.00001 3.24295 R3 2.55663 -0.00000 0.00001 -0.00001 0.00000 2.55664 R4 2.53307 0.00001 0.00001 0.00001 0.00001 2.53308 R5 2.65691 0.00000 -0.00000 0.00001 0.00001 2.65691 R6 1.83757 0.00000 -0.00000 0.00000 0.00000 1.83757 R7 2.55730 0.00001 -0.00000 0.00001 0.00001 2.55731 R8 2.73865 -0.00000 0.00000 -0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45058 -0.00000 -0.00001 0.00000 -0.00000 2.45058 R11 2.60605 -0.00001 0.00001 -0.00001 -0.00001 2.60604 R12 2.49819 0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49993 -0.00000 -0.00000 -0.00000 -0.00000 2.49993 R14 2.56093 -0.00001 0.00000 -0.00001 -0.00001 2.56092 R15 2.19176 -0.00001 -0.00000 -0.00000 -0.00001 2.19176 R16 2.94526 0.00000 0.00000 -0.00000 0.00000 2.94526 R17 2.92708 -0.00000 -0.00001 -0.00001 -0.00002 2.92707 R18 2.90266 -0.00000 -0.00001 -0.00001 -0.00001 2.90265 R19 2.89526 0.00000 -0.00000 0.00001 0.00000 2.89526 R20 2.84843 0.00000 -0.00000 0.00000 0.00000 2.84843 R21 2.06654 0.00000 0.00000 -0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 -0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63367 0.00001 -0.00001 0.00001 -0.00000 2.63367 R25 2.63585 -0.00001 0.00001 -0.00001 -0.00001 2.63584 R26 2.06070 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 0.00000 2.06454 R29 2.61498 -0.00000 0.00001 -0.00000 0.00001 2.61499 R30 2.62782 0.00000 -0.00000 0.00001 0.00000 2.62782 R31 2.04658 0.00000 -0.00000 0.00000 0.00000 2.04658 R32 2.58413 0.00000 -0.00001 0.00001 -0.00000 2.58413 R33 2.78870 0.00000 -0.00001 0.00000 -0.00001 2.78869 R34 2.61925 0.00000 -0.00001 0.00000 -0.00001 2.61924 R35 2.04548 0.00000 -0.00000 0.00000 -0.00000 2.04547 R36 2.61734 -0.00000 0.00000 -0.00001 -0.00000 2.61733 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 -0.00000 0.00000 -0.00000 0.00000 2.04061 R40 2.64617 -0.00000 -0.00001 0.00000 -0.00001 2.64617 R41 2.64578 0.00000 -0.00001 0.00000 -0.00000 2.64578 R42 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R43 2.61831 -0.00001 0.00000 -0.00001 -0.00000 2.61830 R44 2.04916 0.00000 0.00001 0.00000 0.00001 2.04917 R45 2.61912 -0.00000 0.00000 -0.00000 0.00000 2.61912 R46 2.04757 0.00000 0.00000 -0.00000 0.00000 2.04758 R47 2.64508 0.00000 -0.00001 0.00000 -0.00001 2.64508 R48 2.04845 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R51 2.71259 0.00000 0.00001 0.00000 0.00001 2.71260 A1 1.56135 0.00000 -0.00000 0.00000 0.00000 1.56135 A2 1.87568 0.00000 0.00003 -0.00000 0.00003 1.87571 A3 2.09723 -0.00000 -0.00002 -0.00000 -0.00002 2.09720 A4 1.91071 -0.00000 0.00000 -0.00001 -0.00001 1.91070 A5 2.26822 0.00000 0.00001 0.00000 0.00001 2.26823 A6 1.95298 0.00000 0.00000 -0.00000 -0.00000 1.95298 A7 1.79173 -0.00000 -0.00000 0.00001 0.00000 1.79173 A8 1.79080 0.00001 0.00000 0.00001 0.00001 1.79081 A9 1.87540 -0.00000 -0.00000 -0.00000 -0.00000 1.87540 A10 1.90165 -0.00000 0.00001 -0.00002 -0.00001 1.90164 A11 1.92961 0.00000 0.00001 -0.00003 -0.00002 1.92959 A12 1.92486 0.00000 0.00000 0.00003 0.00003 1.92489 A13 1.91004 0.00000 -0.00000 0.00003 0.00003 1.91007 A14 1.92181 -0.00000 -0.00002 -0.00001 -0.00003 1.92177 A15 1.94447 -0.00000 -0.00001 -0.00001 -0.00002 1.94445 A16 1.95992 0.00000 -0.00000 0.00000 -0.00000 1.95992 A17 1.85625 0.00000 0.00002 0.00002 0.00003 1.85628 A18 1.92546 0.00000 0.00001 0.00001 0.00002 1.92548 A19 1.89945 -0.00000 -0.00001 -0.00001 -0.00001 1.89944 A20 1.87474 -0.00000 -0.00001 -0.00002 -0.00002 1.87472 A21 1.93251 -0.00000 0.00000 -0.00002 -0.00002 1.93249 A22 1.89716 0.00000 -0.00001 -0.00001 -0.00002 1.89715 A23 1.87827 0.00000 -0.00001 0.00001 0.00001 1.87828 A24 1.89912 0.00000 0.00001 -0.00000 0.00001 1.89913 A25 1.94836 0.00000 -0.00000 0.00001 0.00001 1.94836 A26 1.90768 -0.00000 0.00000 0.00001 0.00001 1.90769 A27 2.14561 -0.00000 -0.00000 -0.00000 -0.00001 2.14560 A28 2.10631 -0.00000 0.00001 -0.00001 -0.00000 2.10631 A29 2.03126 0.00000 -0.00000 0.00001 0.00001 2.03127 A30 1.92432 -0.00000 -0.00000 -0.00000 -0.00000 1.92431 A31 1.92869 -0.00000 0.00001 -0.00001 -0.00000 1.92869 A32 1.91882 0.00000 0.00001 0.00000 0.00001 1.91883 A33 1.90059 0.00000 -0.00000 0.00000 -0.00000 1.90059 A34 1.89820 0.00000 -0.00001 0.00000 -0.00001 1.89819 A35 1.89260 0.00000 -0.00000 0.00000 -0.00000 1.89260 A36 1.98572 0.00000 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1.92810 A55 2.14119 0.00001 0.00000 0.00003 0.00003 2.14122 A56 2.21388 -0.00001 0.00000 -0.00003 -0.00003 2.21385 A57 1.92117 -0.00000 0.00000 -0.00001 -0.00001 1.92116 A58 2.11129 0.00000 0.00001 0.00001 0.00002 2.11131 A59 2.25063 0.00000 -0.00001 0.00000 -0.00001 2.25062 A60 2.06848 -0.00000 0.00001 -0.00001 -0.00000 2.06848 A61 2.08445 -0.00000 -0.00001 -0.00000 -0.00001 2.08444 A62 2.13025 0.00000 0.00000 0.00001 0.00001 2.13026 A63 2.12163 -0.00000 -0.00000 -0.00000 -0.00001 2.12163 A64 2.08392 0.00000 0.00000 -0.00000 0.00000 2.08393 A65 2.07763 0.00000 0.00000 0.00000 0.00000 2.07763 A66 2.00330 -0.00000 -0.00000 -0.00001 -0.00001 2.00329 A67 2.12355 0.00000 0.00001 0.00000 0.00001 2.12357 A68 2.15632 0.00000 -0.00001 0.00000 -0.00001 2.15631 A69 2.10725 0.00000 -0.00000 -0.00000 -0.00000 2.10725 A70 2.10145 -0.00000 -0.00000 -0.00000 -0.00001 2.10144 A71 2.07441 0.00000 0.00001 0.00000 0.00001 2.07442 A72 2.10699 -0.00000 0.00000 -0.00001 -0.00001 2.10698 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.09930 0.00000 -0.00000 0.00000 0.00000 2.09930 A75 2.08883 0.00000 0.00001 0.00000 0.00001 2.08884 A76 2.09973 -0.00000 -0.00000 0.00000 -0.00000 2.09972 A77 2.09461 -0.00000 -0.00000 -0.00000 -0.00000 2.09461 A78 2.08905 0.00000 0.00000 0.00001 0.00001 2.08906 A79 2.10004 -0.00000 0.00000 -0.00001 -0.00000 2.10004 A80 2.09409 -0.00000 -0.00000 -0.00000 -0.00000 2.09408 A81 2.09659 -0.00000 -0.00000 -0.00000 -0.00001 2.09658 A82 2.09248 0.00000 0.00000 0.00000 0.00001 2.09249 A83 2.09411 0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14107 0.00000 0.00001 0.00001 0.00002 3.14109 A85 3.14097 -0.00000 0.00017 -0.00023 -0.00006 3.14091 D1 0.00690 -0.00000 0.00006 -0.00012 -0.00006 0.00683 D2 3.14067 -0.00000 0.00004 -0.00006 -0.00002 3.14065 D3 -0.00553 0.00000 -0.00005 0.00013 0.00008 -0.00546 D4 3.12247 0.00000 -0.00004 0.00003 -0.00001 3.12245 D5 -2.83893 0.00000 0.00020 0.00002 0.00022 -2.83871 D6 -0.75343 0.00000 0.00021 0.00004 0.00026 -0.75318 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1.05752 0.00000 -0.00007 0.00006 -0.00000 1.05752 D62 -1.03099 0.00000 -0.00007 0.00006 -0.00001 -1.03100 D63 1.93040 0.00000 -0.00001 -0.00005 -0.00007 1.93033 D64 -1.21994 0.00000 -0.00004 0.00001 -0.00002 -1.21997 D65 -2.17236 -0.00000 -0.00002 -0.00006 -0.00008 -2.17244 D66 0.96048 -0.00000 -0.00005 0.00001 -0.00003 0.96045 D67 -0.10446 -0.00000 -0.00003 -0.00007 -0.00010 -0.10456 D68 3.02839 -0.00000 -0.00005 0.00000 -0.00005 3.02834 D69 -0.00316 -0.00000 0.00000 -0.00004 -0.00004 -0.00320 D70 3.13207 -0.00000 -0.00000 -0.00004 -0.00004 3.13203 D71 -3.13987 0.00000 0.00002 0.00001 0.00002 -3.13984 D72 -0.00464 0.00000 0.00001 0.00001 0.00002 -0.00462 D73 -3.13408 0.00000 0.00000 0.00004 0.00004 -3.13404 D74 0.01514 0.00000 0.00000 0.00005 0.00005 0.01519 D75 0.00274 -0.00000 -0.00001 -0.00001 -0.00002 0.00273 D76 -3.13122 -0.00000 -0.00001 -0.00000 -0.00001 -3.13123 D77 3.13836 -0.00000 -0.00001 -0.00001 -0.00002 3.13835 D78 -0.00159 -0.00000 -0.00001 -0.00001 -0.00002 -0.00161 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0.00000 -0.00000 0.00001 0.00001 3.14062 D116 0.00085 0.00000 0.00001 0.00001 0.00002 0.00087 D117 -0.00145 -0.00000 -0.00000 -0.00000 -0.00001 -0.00146 D118 -3.14009 0.00000 -0.00000 0.00001 0.00000 -3.14009 D119 3.13341 -0.00000 -0.00000 -0.00001 -0.00001 3.13340 D120 -0.00523 -0.00000 -0.00000 -0.00000 -0.00000 -0.00523 D121 0.00342 0.00000 0.00001 0.00000 0.00001 0.00343 D122 -3.14112 -0.00000 0.00001 -0.00001 -0.00000 -3.14112 D123 -3.13999 -0.00000 -0.00000 0.00000 -0.00000 -3.13999 D124 -0.00135 -0.00000 -0.00000 -0.00001 -0.00001 -0.00136 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001450 0.000006 NO RMS Displacement 0.000265 0.000004 NO Predicted change in Energy=-4.799812D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758853 -1.708882 2.595349 2 9 0 -3.549935 -0.981974 1.771311 3 9 0 -6.992951 -0.953118 -1.393404 4 8 0 -0.814947 0.231268 -1.270362 5 7 0 -2.111784 2.017685 0.699461 6 7 0 1.553685 -1.055908 0.250842 7 7 0 -1.844025 2.724652 -0.422966 8 7 0 -3.651233 3.571388 0.627272 9 7 0 8.626134 1.001593 -1.667566 10 6 0 -1.512662 -0.224588 -0.138036 11 6 0 -0.879774 -1.584656 0.284794 12 6 0 -1.360040 0.815554 0.999512 13 6 0 -2.998419 -0.432621 -0.467565 14 6 0 -0.817433 -2.562653 -0.892911 15 6 0 0.487328 -1.413719 0.896224 16 6 0 -3.943241 -0.796393 0.490201 17 6 0 -3.470664 -0.255239 -1.767975 18 6 0 2.655969 -0.987344 1.076719 19 6 0 -5.286868 -0.977239 0.212995 20 6 0 -4.810276 -0.426617 -2.099323 21 6 0 -3.195381 2.528681 1.301840 22 6 0 2.413429 -1.305317 2.384398 23 6 0 -5.696577 -0.784654 -1.097027 24 6 0 3.950439 -0.574577 0.500789 25 6 0 -2.794087 3.643901 -0.419894 26 6 0 5.148856 -0.723684 1.209575 27 6 0 3.985188 -0.018445 -0.783635 28 6 0 6.353217 -0.318009 0.657595 29 6 0 5.184406 0.388707 -1.346698 30 6 0 6.374163 0.241617 -0.625207 31 6 0 7.619617 0.661734 -1.202143 32 1 0 -1.533315 -2.001963 1.055917 33 1 0 -0.304860 1.077909 1.097399 34 1 0 -1.724201 0.427645 1.949753 35 1 0 -0.156015 -2.176915 -1.669353 36 1 0 -1.812427 -2.713286 -1.318403 37 1 0 -0.436238 -3.529096 -0.554899 38 1 0 -1.006745 1.179415 -1.369307 39 1 0 -2.756440 0.018129 -2.534822 40 1 0 -5.984385 -1.256172 0.992288 41 1 0 -5.164676 -0.286521 -3.113166 42 1 0 -3.603578 2.118517 2.214139 43 1 0 3.097898 -1.312143 3.219576 44 1 0 -2.863273 4.390740 -1.197446 45 1 0 5.150268 -1.171407 2.197205 46 1 0 3.058100 0.091865 -1.333525 47 1 0 7.276999 -0.438108 1.211897 48 1 0 5.203500 0.821062 -2.340645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446694 0.000000 3 F 8.750531 4.676603 0.000000 4 O 4.602689 4.266602 6.291712 0.000000 5 N 5.071710 3.495011 6.085355 2.958593 0.000000 6 N 2.560243 5.325808 8.703971 3.095368 4.804570 7 N 5.961662 4.632932 6.401499 2.827375 1.353269 8 N 7.155657 4.695976 5.976735 4.775137 2.188403 9 N 9.349505 12.806916 15.743313 9.480780 11.042560 10 C 3.851532 2.893047 5.669239 1.405977 2.467415 11 C 2.835347 3.114919 6.370724 2.391713 3.829707 12 C 3.661854 2.936396 6.370552 2.406417 1.449231 13 C 5.012721 2.370343 4.133325 2.419252 2.855184 14 C 3.921933 4.130762 6.401415 2.819303 5.019013 15 C 1.745815 4.153514 7.836397 3.015957 4.309133 16 C 5.232014 1.352913 3.587932 3.733884 3.364084 17 C 6.248238 3.613997 3.610242 2.745385 3.619527 18 C 2.534936 6.244657 9.960138 4.363607 5.648362 19 C 6.539240 2.333519 2.343462 4.864043 4.391740 20 C 7.395900 4.108368 2.353635 4.133115 4.592348 21 C 5.938524 3.559608 5.814534 4.190560 1.340955 22 C 1.716097 6.003511 10.142772 5.112805 5.861647 23 C 7.494025 3.588087 1.340450 4.989233 4.891954 24 C 3.982468 7.618124 11.112563 5.147356 6.596199 25 C 7.096996 5.174109 6.301648 4.035636 2.088796 26 C 4.707771 8.720736 12.419808 6.529087 7.777674 27 C 4.968335 8.014626 11.034717 4.831207 6.596852 28 C 6.081639 9.987674 13.517772 7.443205 8.781426 29 C 6.286901 9.374938 12.251151 6.001904 7.750788 30 C 6.760780 10.282422 13.442368 7.218008 8.770431 31 C 8.192121 11.674849 14.702771 8.445817 10.007740 32 H 2.776649 2.370427 6.075103 3.303777 4.076672 33 H 3.337895 3.902280 7.420225 2.565791 2.075213 34 H 3.338726 2.313477 6.390848 3.351782 2.059534 35 H 4.386766 4.978428 6.951081 2.528385 5.199132 36 H 4.789338 3.944960 5.471896 3.109288 5.152036 37 H 3.829554 4.646956 7.094311 3.846511 5.928546 38 H 5.213260 4.582892 6.354757 0.972398 2.490704 39 H 6.454339 4.491394 4.493794 2.326732 3.856733 40 H 6.945934 2.570721 2.607790 5.835678 5.079461 41 H 8.348559 5.191258 2.597022 4.752281 5.400522 42 H 5.815935 3.132414 5.825560 4.845608 2.128349 43 H 2.453200 6.811767 11.101068 6.152399 6.676789 44 H 8.044281 6.176656 6.756438 4.637042 3.129597 45 H 4.442063 8.712681 12.664829 7.040974 8.071613 46 H 4.895434 7.379652 10.105405 3.876070 5.879584 47 H 6.783438 10.855010 14.514968 8.490540 9.718166 48 H 7.107710 9.837772 12.361165 6.141260 8.011712 6 7 8 9 10 6 N 0.000000 7 N 5.127483 0.000000 8 N 6.974578 2.255207 0.000000 9 N 7.611382 10.683735 12.751622 0.000000 10 C 3.200751 2.981444 4.423643 10.326576 0.000000 11 C 2.490472 4.472230 5.863707 10.043042 1.558562 12 C 3.542974 2.429473 3.603158 10.337871 1.548937 13 C 4.650403 3.361992 4.202014 11.774006 1.536015 14 C 3.033259 5.406509 6.925882 10.123483 2.553376 15 C 1.296790 4.929664 6.484698 8.868310 2.546308 16 C 5.508252 4.199802 4.379676 12.879360 2.574754 17 C 5.473644 3.651679 4.518062 12.162329 2.547824 18 C 1.379059 6.023116 7.795180 6.865118 4.408505 19 C 6.841111 5.095254 4.851488 14.178291 3.864497 20 C 6.813170 4.641047 4.976117 13.518999 3.842098 21 C 6.042143 2.199891 1.322906 12.284038 3.533451 22 C 2.313747 6.499835 7.978086 7.767750 4.790077 23 C 7.379473 5.254688 5.111921 14.444938 4.328796 24 C 2.457353 6.731571 8.659702 5.389638 5.511449 25 C 6.437485 1.321985 1.355180 11.788127 4.084936 26 C 3.735611 7.965965 9.809602 4.831769 6.814762 27 C 2.838781 6.452472 8.555260 4.833238 5.539463 28 C 4.872930 8.810231 10.733934 3.509113 7.906567 29 C 4.221513 7.463830 9.596589 3.510567 6.832841 30 C 5.068337 8.587490 10.637887 2.595274 7.915598 31 C 6.469698 9.717164 11.783247 1.159827 9.236689 32 H 3.327572 4.962310 5.977587 10.938607 2.141264 33 H 2.953646 2.718879 4.199603 9.349519 2.163697 34 H 3.978915 3.304602 3.917337 10.979246 2.197503 35 H 2.804796 5.331812 7.108728 9.339650 2.827897 36 H 4.066958 5.511260 6.831104 11.085387 2.770693 37 H 3.275007 6.411602 7.883565 10.192731 3.500319 38 H 3.765282 1.996086 4.086707 9.639136 1.934736 39 H 5.243154 3.552141 4.839953 11.457851 2.711176 40 H 7.577094 5.915444 5.374213 15.021305 4.726320 41 H 7.552806 5.227912 5.582548 13.926071 4.710885 42 H 6.366229 3.227653 2.152034 12.879480 3.923620 43 H 3.356133 7.347545 8.724659 7.732977 5.806341 44 H 7.160518 2.101079 2.149841 11.988069 4.924200 45 H 4.091097 8.424056 10.120534 5.633829 7.123515 46 H 2.467967 5.638397 7.808133 5.651743 4.735103 47 H 5.836234 9.791267 11.655217 3.490589 8.895283 48 H 4.853861 7.547765 9.735457 3.492857 7.145047 11 12 13 14 15 11 C 0.000000 12 C 2.549997 0.000000 13 C 2.526240 2.528743 0.000000 14 C 1.532108 3.909983 3.078093 0.000000 15 C 1.507327 2.897083 3.869484 2.494686 0.000000 16 C 3.169919 3.087183 1.393676 3.847512 4.491758 17 C 3.562853 3.641471 1.394827 3.623469 4.909759 18 C 3.672248 4.402809 5.887669 4.292501 2.217516 19 C 4.449336 4.387790 2.448830 4.869540 5.830837 20 C 4.740666 4.801031 2.438338 4.686243 6.165410 21 C 4.828660 2.528771 3.455271 6.032682 5.410118 22 C 3.915553 4.544785 6.179271 4.770757 2.436448 23 C 5.074546 5.075598 2.792884 5.197017 6.527591 24 C 4.939420 5.512021 7.017442 5.350463 3.585201 25 C 5.612396 3.474299 4.081918 6.530867 6.170848 26 C 6.159616 6.691719 8.323197 6.587781 4.722730 27 C 5.221342 5.696194 7.003015 5.436001 4.123559 28 C 7.352519 7.803602 9.419778 7.672074 5.972117 29 C 6.582568 6.965390 8.270797 6.703620 5.508355 30 C 7.535448 7.923826 9.398125 7.723643 6.301565 31 C 8.916103 9.246901 10.699529 9.037484 7.718821 32 H 1.093568 2.823403 2.632558 2.150533 2.110576 33 H 2.842553 1.091704 3.462092 4.180641 2.622259 34 H 2.744904 1.089057 2.864807 4.224316 3.064539 35 H 2.166400 4.186572 3.544872 1.090473 2.752915 36 H 2.171149 4.246186 2.707755 1.092586 3.447074 37 H 2.163945 4.705910 4.020020 1.092508 2.726454 38 H 3.223702 2.422501 2.716351 3.777018 3.753562 39 H 3.747136 3.882954 2.129619 3.621609 4.933994 40 H 5.163865 5.067215 3.424236 5.653163 6.474343 41 H 5.620647 5.709986 3.422458 5.385985 7.020750 42 H 4.985475 2.864698 3.750474 6.271341 5.563191 43 H 4.950664 5.415624 7.178694 5.814305 3.496191 44 H 6.468126 4.457385 4.880143 7.254507 7.021518 45 H 6.339519 6.911338 8.605110 6.862787 4.847090 46 H 4.575645 5.048439 6.140553 4.718089 3.721213 47 H 8.288971 8.730133 10.411765 8.629238 6.866666 48 H 7.048874 7.364559 8.505976 7.056706 6.141160 16 17 18 19 20 16 C 0.000000 17 C 2.369711 0.000000 18 C 6.627974 6.794402 0.000000 19 C 1.383793 2.782826 7.989668 0.000000 20 C 2.755742 1.390584 8.133048 2.424281 0.000000 21 C 3.503451 4.153282 6.830183 4.225089 4.786395 22 C 6.652387 7.277871 1.367463 8.007322 8.547385 23 C 2.365082 2.384353 8.633150 1.386040 1.385033 24 C 7.896804 7.766726 1.475712 9.250558 9.139618 25 C 4.676006 4.180715 7.306942 5.288614 4.842996 26 C 9.120801 9.131340 2.510309 10.486267 10.498636 27 C 8.067704 7.524276 2.483246 9.374625 8.902687 28 C 10.308924 10.119089 3.780650 11.667212 11.499390 29 C 9.385766 8.689210 3.762906 10.674551 10.056086 30 C 10.429307 9.923377 4.269879 11.754482 11.300940 31 C 11.776666 11.142501 5.705302 13.086872 12.509664 32 H 2.753394 3.844311 4.310450 3.981173 4.814118 33 H 4.137574 4.473250 3.610015 5.461338 5.725505 34 H 2.924500 4.163888 4.685111 4.205072 5.162232 35 H 4.573029 3.832683 4.106488 5.595365 4.991049 36 H 3.389085 2.998976 5.355562 4.175019 3.850428 37 H 4.567163 4.625736 4.322548 5.534460 5.580577 38 H 3.998074 2.878900 4.908499 5.047206 4.192745 39 H 3.350030 1.083005 6.583948 3.865788 2.146089 40 H 2.151686 3.865191 8.644947 1.082418 3.409508 41 H 3.838766 2.163376 8.899932 3.399319 1.083099 42 H 3.403532 4.637846 7.079691 4.052375 5.151677 43 H 7.569222 8.314968 2.211929 8.913809 9.571523 44 H 5.560650 4.720122 8.034777 6.056266 5.273626 45 H 9.259936 9.533231 2.740601 10.625846 10.873238 46 H 7.289290 6.552403 2.671269 8.554133 7.922538 47 H 11.249134 11.154611 4.655518 12.615040 12.532619 48 H 9.710444 8.759423 4.630186 10.945446 10.094090 21 22 23 24 25 21 C 0.000000 22 C 6.879696 0.000000 23 C 4.794656 8.841018 0.000000 24 C 7.831643 2.538575 9.780699 0.000000 25 C 2.090244 7.712135 5.338076 8.008236 0.000000 26 C 8.956153 3.033325 11.088171 1.400290 9.209849 27 C 7.899216 3.763363 9.717091 1.400085 7.713861 28 C 9.984709 4.413451 12.185810 2.421519 10.026509 29 C 9.045168 4.946625 10.946912 2.421528 8.666695 30 C 10.025983 5.209428 12.123473 2.794365 9.781335 31 C 11.256980 6.620948 13.394928 4.229812 10.860501 32 H 4.832150 4.222199 4.842495 5.693606 5.970204 33 H 3.240624 3.837346 6.111895 4.603718 3.883651 34 H 2.645471 4.506889 5.150952 5.941842 4.135721 35 H 6.341006 4.877973 5.741408 4.913244 6.511718 36 H 6.021333 5.792320 4.342263 6.410473 6.494983 37 H 6.910645 4.658891 5.957939 5.393199 7.551792 38 H 3.707515 5.653475 5.091780 5.580987 3.188992 39 H 4.606030 7.257946 3.369883 7.385693 4.197685 40 H 4.711632 8.512559 2.161111 9.970299 6.015228 41 H 5.594261 9.417475 2.143798 9.809637 5.321806 42 H 1.080347 6.925027 4.875742 8.200701 3.149635 43 H 7.618070 1.079845 9.810916 2.943235 8.516078 44 H 3.134324 8.550920 5.901050 8.600293 1.080343 45 H 9.172905 2.746499 11.342645 2.161857 9.651382 46 H 7.210356 4.023762 8.801623 2.145955 6.906502 47 H 10.884882 5.077511 13.181991 3.404453 10.988736 48 H 9.312618 5.884897 11.087677 3.404661 8.695924 26 27 28 29 30 26 C 0.000000 27 C 2.413374 0.000000 28 C 1.385547 2.788269 0.000000 29 C 2.788048 1.385978 2.425439 0.000000 30 C 2.408238 2.408305 1.399715 1.399181 0.000000 31 C 3.720273 3.721138 2.454035 2.454729 1.435447 32 H 6.805072 6.145907 8.074140 7.524335 8.389758 33 H 5.744679 4.810904 6.817037 6.048194 6.948101 34 H 7.008019 6.345670 8.214033 7.654864 8.499913 35 H 6.208201 4.753215 7.158234 5.933516 7.041503 36 H 7.668679 6.415644 8.736112 7.653680 8.731107 37 H 6.494380 5.650310 7.607754 6.896938 7.784907 38 H 6.940017 5.166940 7.779437 6.241480 7.477363 39 H 8.778639 6.965453 9.658694 8.037786 9.330836 40 H 11.148085 10.201875 12.377745 11.529022 12.553620 41 H 11.191342 9.445559 12.119467 10.520448 11.815823 42 H 9.257017 8.434609 10.368088 9.638488 10.542294 43 H 2.931350 4.299609 4.260182 5.300685 5.284926 44 H 9.805370 8.155584 10.514617 8.989086 10.142628 45 H 1.084376 3.401786 2.132082 3.872257 3.385346 46 H 3.391716 1.083531 3.871737 2.146966 3.394174 47 H 2.147220 3.872246 1.083997 3.407195 2.156871 48 H 3.872117 2.147868 3.407165 1.084079 2.156139 31 32 33 34 35 31 C 0.000000 32 H 9.796442 0.000000 33 H 8.261866 3.316087 0.000000 34 H 9.863882 2.595837 1.778729 0.000000 35 H 8.290758 3.058539 4.274453 4.726612 0.000000 36 H 10.018370 2.494249 4.741521 4.533660 1.776108 37 H 9.103778 2.475973 4.896105 4.856740 1.774522 38 H 8.643498 4.034866 2.566629 3.477938 3.475445 39 H 10.481070 4.297698 4.508482 4.620025 3.511334 40 H 13.912683 4.513566 6.141334 4.679866 6.473175 41 H 12.961071 5.788849 6.573305 6.162795 5.544806 42 H 11.821730 4.754557 3.634764 2.541851 6.739283 43 H 6.625234 5.158042 4.668484 5.281282 5.936110 44 H 11.126387 6.907465 4.773535 5.187337 7.119412 45 H 4.584066 6.831006 6.002284 7.062331 6.642135 46 H 4.598853 5.583425 4.265111 5.810599 3.948503 47 H 2.674814 8.949391 7.732787 9.072792 8.159335 48 H 2.675667 8.055481 6.498319 8.158145 6.177613 36 37 38 39 40 36 H 0.000000 37 H 1.772676 0.000000 38 H 3.975529 4.812360 0.000000 39 H 3.135516 4.678273 2.401759 0.000000 40 H 4.986753 6.192084 6.023795 4.948128 0.000000 41 H 4.510869 6.278308 4.741139 2.495374 4.297312 42 H 6.247671 7.042382 4.523996 5.261359 4.306934 43 H 6.831379 5.625980 6.641821 8.316007 9.351567 44 H 7.182346 8.308259 3.713333 4.573807 6.813507 45 H 7.950850 6.658966 7.493676 9.291023 11.199978 46 H 5.620599 5.091956 4.207969 5.937796 9.433617 47 H 9.705489 8.495281 8.826064 10.719886 13.288407 48 H 7.922110 7.342984 6.295956 8.002690 11.857154 41 42 43 44 45 41 H 0.000000 42 H 6.049909 0.000000 43 H 10.460671 7.595400 0.000000 44 H 5.553666 4.165328 9.357804 0.000000 45 H 11.635340 9.351669 2.297231 10.328503 0.000000 46 H 8.421659 7.814805 4.764824 7.318572 4.294075 47 H 13.172867 11.221755 4.718008 11.486854 2.455920 48 H 10.455745 9.999703 6.316659 8.895073 4.956295 46 47 48 46 H 0.000000 47 H 4.955719 0.000000 48 H 2.479670 4.301798 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833226 0.0627949 0.0597292 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.5892073433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5470694056 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000004 0.000002 0.000007 Rot= 1.000000 0.000009 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 3450 3027. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 5 cycles NFock= 5 Conv=0.98D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002220 -0.000006185 -0.000009300 2 9 -0.000001167 -0.000000927 -0.000004503 3 9 -0.000000719 0.000001390 0.000001210 4 8 0.000006343 -0.000001490 -0.000001719 5 7 0.000005055 -0.000000265 0.000010002 6 7 0.000006701 0.000000617 0.000000136 7 7 0.000000645 0.000002410 -0.000003152 8 7 0.000000387 -0.000007708 -0.000000724 9 7 -0.000001156 0.000001849 -0.000000008 10 6 -0.000001987 -0.000003535 0.000004237 11 6 -0.000001371 0.000003074 -0.000001384 12 6 -0.000002359 -0.000000678 -0.000000552 13 6 -0.000001662 0.000001578 -0.000012115 14 6 0.000000475 -0.000002234 -0.000007083 15 6 -0.000001707 -0.000000121 0.000008012 16 6 -0.000004191 -0.000004074 0.000011429 17 6 0.000001743 0.000002433 0.000003865 18 6 -0.000007565 -0.000005168 -0.000008375 19 6 0.000005120 0.000000710 0.000002619 20 6 -0.000005592 0.000000986 0.000002223 21 6 0.000000045 -0.000002340 0.000002944 22 6 0.000003717 0.000001575 0.000004200 23 6 0.000002241 0.000003214 -0.000006810 24 6 0.000002452 -0.000000759 -0.000000296 25 6 -0.000002718 0.000005935 0.000011645 26 6 0.000004715 -0.000000749 -0.000001224 27 6 -0.000001594 0.000003483 -0.000005867 28 6 -0.000003945 -0.000003090 0.000003531 29 6 0.000000033 -0.000000251 0.000003676 30 6 0.000001663 0.000002970 -0.000005907 31 6 -0.000001163 0.000000244 0.000000717 32 1 0.000002037 -0.000001476 -0.000002290 33 1 0.000000125 -0.000001396 0.000001136 34 1 -0.000000112 -0.000001843 0.000001155 35 1 -0.000000141 0.000002072 -0.000001360 36 1 0.000000004 0.000002487 -0.000001641 37 1 -0.000001094 0.000001071 -0.000003082 38 1 -0.000002197 0.000003271 0.000001361 39 1 0.000000836 0.000002074 0.000001369 40 1 -0.000000689 -0.000001423 -0.000000299 41 1 -0.000000910 0.000003413 0.000000383 42 1 -0.000000432 0.000001347 0.000004232 43 1 0.000001034 -0.000002601 -0.000002327 44 1 0.000000533 0.000000797 0.000004514 45 1 -0.000000084 -0.000002843 -0.000002281 46 1 0.000000519 0.000000682 0.000000340 47 1 0.000001083 -0.000001434 -0.000001523 48 1 -0.000000732 0.000002909 -0.000001113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012115 RMS 0.000003568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006404 RMS 0.000001572 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -5.13D-09 DEPred=-4.80D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.11D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00148 0.00329 0.00365 0.00537 0.00703 Eigenvalues --- 0.00776 0.00973 0.01287 0.01511 0.01541 Eigenvalues --- 0.01765 0.01819 0.01849 0.02092 0.02099 Eigenvalues --- 0.02149 0.02153 0.02160 0.02174 0.02189 Eigenvalues --- 0.02194 0.02206 0.02210 0.02216 0.02219 Eigenvalues --- 0.02247 0.02255 0.02277 0.02287 0.02303 Eigenvalues --- 0.02443 0.02494 0.02514 0.02789 0.03391 Eigenvalues --- 0.03854 0.04868 0.04910 0.05150 0.05548 Eigenvalues --- 0.05620 0.05698 0.05873 0.06435 0.06552 Eigenvalues --- 0.07383 0.07881 0.08316 0.09298 0.12723 Eigenvalues --- 0.14818 0.15689 0.15904 0.15966 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16012 Eigenvalues --- 0.16016 0.16082 0.16115 0.16460 0.17028 Eigenvalues --- 0.17632 0.19167 0.20110 0.21957 0.22372 Eigenvalues --- 0.22707 0.23183 0.23551 0.23947 0.24153 Eigenvalues --- 0.24288 0.24722 0.24823 0.25002 0.25053 Eigenvalues --- 0.25161 0.25289 0.25888 0.26063 0.27074 Eigenvalues --- 0.27554 0.28968 0.29109 0.29949 0.31206 Eigenvalues --- 0.31642 0.32587 0.33417 0.33900 0.34512 Eigenvalues --- 0.34568 0.34621 0.34671 0.34862 0.35214 Eigenvalues --- 0.35409 0.35492 0.35502 0.35590 0.35629 Eigenvalues --- 0.35684 0.35831 0.35943 0.36058 0.36120 Eigenvalues --- 0.36459 0.39911 0.40574 0.41970 0.42615 Eigenvalues --- 0.43121 0.43319 0.45073 0.45772 0.46657 Eigenvalues --- 0.46691 0.47009 0.47636 0.47700 0.47876 Eigenvalues --- 0.48394 0.49075 0.49646 0.51889 0.51899 Eigenvalues --- 0.53240 0.54061 0.55384 0.56620 0.61707 Eigenvalues --- 0.63076 0.66451 1.28527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.22214516D-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: 1.37515 -0.37515 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29911 -0.00001 -0.00000 -0.00002 -0.00002 3.29909 R2 3.24295 0.00000 0.00000 0.00001 0.00001 3.24296 R3 2.55664 -0.00000 0.00000 -0.00001 -0.00001 2.55663 R4 2.53308 0.00000 0.00001 0.00000 0.00001 2.53309 R5 2.65691 0.00000 0.00000 0.00001 0.00001 2.65692 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55731 0.00001 0.00000 0.00001 0.00002 2.55732 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 -0.00000 0.00000 -0.00000 2.53404 R10 2.45058 0.00000 -0.00000 0.00000 0.00000 2.45058 R11 2.60604 -0.00001 -0.00000 -0.00001 -0.00001 2.60603 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49993 -0.00000 -0.00000 -0.00000 -0.00000 2.49993 R14 2.56092 -0.00000 -0.00000 -0.00001 -0.00001 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19175 R16 2.94526 -0.00000 0.00000 -0.00001 -0.00001 2.94525 R17 2.92707 0.00000 -0.00001 0.00001 0.00000 2.92707 R18 2.90265 0.00000 -0.00000 0.00001 0.00000 2.90265 R19 2.89526 0.00000 0.00000 0.00000 0.00001 2.89527 R20 2.84843 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63367 0.00001 -0.00000 0.00001 0.00001 2.63368 R25 2.63584 -0.00000 -0.00000 -0.00001 -0.00001 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61499 -0.00000 0.00000 -0.00000 -0.00000 2.61499 R30 2.62782 0.00000 0.00000 0.00001 0.00001 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58413 0.00000 -0.00000 0.00000 0.00000 2.58413 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78869 R34 2.61924 0.00000 -0.00000 0.00000 0.00000 2.61924 R35 2.04547 0.00000 -0.00000 0.00000 0.00000 2.04547 R36 2.61733 -0.00000 -0.00000 -0.00001 -0.00001 2.61732 R37 2.04676 0.00000 -0.00000 0.00000 -0.00000 2.04676 R38 2.04156 -0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 0.00000 -0.00000 0.00000 -0.00000 2.64617 R41 2.64578 0.00000 -0.00000 0.00000 -0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00001 2.61830 R44 2.04917 -0.00000 0.00000 -0.00000 0.00000 2.04918 R45 2.61912 -0.00000 0.00000 -0.00000 0.00000 2.61912 R46 2.04758 -0.00000 0.00000 -0.00000 0.00000 2.04758 R47 2.64508 0.00000 -0.00000 0.00000 0.00000 2.64508 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R51 2.71260 -0.00000 0.00000 -0.00000 0.00000 2.71260 A1 1.56135 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87571 -0.00000 0.00001 -0.00001 0.00000 1.87571 A3 2.09720 0.00000 -0.00001 0.00000 -0.00000 2.09720 A4 1.91070 -0.00000 -0.00000 -0.00000 -0.00001 1.91070 A5 2.26823 -0.00000 0.00000 -0.00001 -0.00000 2.26823 A6 1.95298 0.00000 -0.00000 0.00000 -0.00000 1.95298 A7 1.79173 -0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79081 0.00000 0.00000 0.00001 0.00001 1.79083 A9 1.87540 -0.00000 -0.00000 -0.00002 -0.00002 1.87538 A10 1.90164 0.00000 -0.00000 -0.00000 -0.00001 1.90164 A11 1.92959 0.00000 -0.00001 0.00000 -0.00000 1.92959 A12 1.92489 0.00000 0.00001 0.00001 0.00002 1.92491 A13 1.91007 0.00000 0.00001 0.00001 0.00002 1.91009 A14 1.92177 -0.00000 -0.00001 0.00000 -0.00001 1.92176 A15 1.94445 -0.00000 -0.00001 -0.00001 -0.00001 1.94444 A16 1.95992 0.00000 -0.00000 0.00000 0.00000 1.95993 A17 1.85628 0.00000 0.00001 0.00001 0.00002 1.85631 A18 1.92548 0.00000 0.00001 0.00000 0.00001 1.92549 A19 1.89944 -0.00000 -0.00000 -0.00000 -0.00001 1.89943 A20 1.87472 -0.00000 -0.00001 -0.00000 -0.00001 1.87471 A21 1.93249 0.00000 -0.00001 0.00002 0.00001 1.93250 A22 1.89715 -0.00000 -0.00001 -0.00000 -0.00001 1.89714 A23 1.87828 -0.00000 0.00000 -0.00001 -0.00000 1.87827 A24 1.89913 -0.00000 0.00000 -0.00000 0.00000 1.89913 A25 1.94836 -0.00000 0.00000 -0.00000 -0.00000 1.94836 A26 1.90769 0.00000 0.00000 -0.00000 0.00000 1.90769 A27 2.14560 -0.00000 -0.00000 -0.00001 -0.00001 2.14559 A28 2.10631 0.00000 -0.00000 0.00000 0.00000 2.10631 A29 2.03127 0.00000 0.00000 0.00000 0.00001 2.03128 A30 1.92431 -0.00000 -0.00000 -0.00000 -0.00000 1.92431 A31 1.92869 -0.00000 -0.00000 -0.00001 -0.00001 1.92868 A32 1.91883 -0.00000 0.00001 -0.00000 0.00000 1.91883 A33 1.90059 0.00000 -0.00000 0.00000 0.00000 1.90059 A34 1.89819 0.00000 -0.00000 0.00001 0.00000 1.89819 A35 1.89260 0.00000 -0.00000 0.00000 0.00000 1.89260 A36 1.98572 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11376 0.00000 -0.00000 0.00000 0.00000 2.11376 A38 2.18367 -0.00000 0.00000 -0.00000 -0.00000 2.18367 A39 2.08228 0.00000 0.00000 0.00000 0.00001 2.08229 A40 2.04209 0.00000 -0.00000 0.00000 0.00000 2.04209 A41 2.15880 -0.00000 -0.00000 -0.00001 -0.00001 2.15879 A42 2.13251 0.00000 -0.00000 0.00000 -0.00000 2.13251 A43 2.05891 -0.00000 -0.00000 -0.00001 -0.00001 2.05890 A44 2.09174 0.00000 0.00000 0.00001 0.00001 2.09175 A45 2.00354 0.00000 0.00000 0.00000 0.00001 2.00354 A46 2.07295 0.00000 0.00000 0.00000 0.00000 2.07296 A47 2.20661 -0.00000 -0.00000 -0.00001 -0.00001 2.20660 A48 2.04676 0.00000 -0.00000 0.00000 0.00000 2.04676 A49 2.11198 0.00000 -0.00001 0.00000 -0.00000 2.11198 A50 2.12444 -0.00000 0.00001 -0.00000 0.00000 2.12444 A51 2.06676 -0.00000 -0.00000 -0.00000 -0.00000 2.06676 A52 2.12036 0.00000 0.00000 0.00000 0.00000 2.12037 A53 2.09606 0.00000 0.00000 0.00000 0.00000 2.09606 A54 1.92810 -0.00000 -0.00000 -0.00000 -0.00000 1.92809 A55 2.14122 0.00000 0.00001 0.00002 0.00003 2.14125 A56 2.21385 -0.00000 -0.00001 -0.00001 -0.00002 2.21383 A57 1.92116 -0.00000 -0.00000 -0.00001 -0.00001 1.92115 A58 2.11131 0.00000 0.00001 0.00001 0.00001 2.11132 A59 2.25062 0.00000 -0.00000 0.00000 -0.00000 2.25062 A60 2.06848 -0.00000 -0.00000 -0.00001 -0.00001 2.06847 A61 2.08444 0.00000 -0.00000 0.00000 0.00000 2.08444 A62 2.13026 0.00000 0.00000 0.00000 0.00001 2.13027 A63 2.12163 -0.00000 -0.00000 -0.00000 -0.00000 2.12162 A64 2.08393 0.00000 0.00000 -0.00000 -0.00000 2.08393 A65 2.07763 0.00000 0.00000 0.00000 0.00000 2.07763 A66 2.00329 0.00000 -0.00000 -0.00001 -0.00001 2.00329 A67 2.12357 -0.00000 0.00001 -0.00000 0.00000 2.12357 A68 2.15631 0.00000 -0.00000 0.00001 0.00001 2.15632 A69 2.10725 -0.00000 -0.00000 0.00000 -0.00000 2.10725 A70 2.10144 -0.00000 -0.00000 -0.00000 -0.00000 2.10144 A71 2.07442 0.00000 0.00000 0.00000 0.00000 2.07442 A72 2.10698 -0.00000 -0.00000 -0.00000 -0.00001 2.10697 A73 2.07690 0.00000 0.00000 -0.00000 0.00000 2.07691 A74 2.09930 0.00000 0.00000 0.00000 0.00001 2.09931 A75 2.08884 -0.00000 0.00000 0.00000 0.00000 2.08884 A76 2.09972 0.00000 -0.00000 0.00000 0.00000 2.09972 A77 2.09461 -0.00000 -0.00000 -0.00000 -0.00000 2.09460 A78 2.08906 0.00000 0.00000 0.00000 0.00001 2.08907 A79 2.10004 -0.00000 -0.00000 -0.00000 -0.00001 2.10003 A80 2.09408 -0.00000 -0.00000 -0.00000 -0.00000 2.09408 A81 2.09658 0.00000 -0.00000 -0.00000 -0.00001 2.09657 A82 2.09249 -0.00000 0.00000 0.00000 0.00000 2.09249 A83 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14109 0.00000 0.00001 0.00000 0.00001 3.14110 A85 3.14091 -0.00000 -0.00002 0.00003 0.00000 3.14091 D1 0.00683 0.00000 -0.00002 0.00010 0.00008 0.00691 D2 3.14065 0.00000 -0.00001 0.00007 0.00006 3.14071 D3 -0.00546 -0.00000 0.00003 -0.00011 -0.00008 -0.00554 D4 3.12245 -0.00000 -0.00000 -0.00005 -0.00005 3.12240 D5 -2.83871 -0.00000 0.00008 -0.00003 0.00005 -2.83865 D6 -0.75318 -0.00000 0.00010 -0.00004 0.00006 -0.75312 D7 1.36103 -0.00000 0.00007 -0.00003 0.00004 1.36107 D8 3.03703 -0.00000 -0.00004 -0.00005 -0.00009 3.03694 D9 0.01044 0.00000 0.00000 0.00002 0.00002 0.01046 D10 -1.02958 -0.00000 -0.00004 0.00000 -0.00003 -1.02961 D11 1.05564 0.00000 -0.00004 0.00001 -0.00003 1.05561 D12 3.11984 0.00000 -0.00004 0.00000 -0.00004 3.11980 D13 1.97040 -0.00000 -0.00010 -0.00007 -0.00017 1.97023 D14 -2.22757 -0.00000 -0.00010 -0.00007 -0.00017 -2.22773 D15 -0.16337 -0.00000 -0.00010 -0.00008 -0.00017 -0.16354 D16 -0.01668 0.00000 -0.00002 0.00004 0.00003 -0.01666 D17 3.13069 0.00000 0.00001 0.00001 0.00002 3.13071 D18 -3.02847 0.00000 0.00004 0.00012 0.00015 -3.02832 D19 0.11890 0.00000 0.00007 0.00008 0.00015 0.11905 D20 -0.00613 -0.00000 0.00001 -0.00006 -0.00005 -0.00618 D21 -3.13958 -0.00000 -0.00000 -0.00002 -0.00003 -3.13961 D22 0.00179 -0.00000 0.00001 -0.00003 -0.00002 0.00177 D23 -3.12654 0.00000 0.00001 0.00002 0.00002 -3.12652 D24 -0.00113 -0.00000 0.00002 -0.00007 -0.00006 -0.00119 D25 3.13497 0.00000 -0.00001 0.00002 0.00001 3.13498 D26 0.01478 -0.00000 0.00003 -0.00008 -0.00006 0.01472 D27 -3.13289 -0.00000 -0.00001 -0.00005 -0.00006 -3.13294 D28 -0.00844 0.00000 -0.00003 0.00010 0.00007 -0.00837 D29 3.13876 0.00000 -0.00000 0.00001 0.00001 3.13876 D30 -0.91473 -0.00000 0.00001 0.00001 0.00002 -0.91471 D31 1.25522 -0.00000 0.00002 0.00000 0.00002 1.25524 D32 -2.98206 -0.00000 0.00001 0.00001 0.00002 -2.98204 D33 -2.98534 -0.00000 0.00001 0.00002 0.00003 -2.98531 D34 -0.81540 -0.00000 0.00001 0.00002 0.00003 -0.81537 D35 1.23052 -0.00000 0.00001 0.00002 0.00003 1.23055 D36 1.18116 0.00000 0.00001 0.00001 0.00001 1.18117 D37 -2.93208 0.00000 0.00001 0.00000 0.00002 -2.93207 D38 -0.88617 0.00000 0.00001 0.00001 0.00002 -0.88615 D39 1.23292 0.00000 -0.00003 0.00001 -0.00002 1.23290 D40 -0.85111 0.00000 -0.00002 0.00001 -0.00001 -0.85112 D41 -2.95799 0.00000 -0.00003 0.00001 -0.00002 -2.95801 D42 -2.99577 -0.00000 -0.00003 -0.00001 -0.00003 -2.99580 D43 1.20339 -0.00000 -0.00002 -0.00001 -0.00003 1.20336 D44 -0.90350 -0.00000 -0.00003 -0.00001 -0.00003 -0.90353 D45 -0.88606 0.00000 -0.00001 0.00001 -0.00000 -0.88607 D46 -2.97009 -0.00000 -0.00001 0.00000 -0.00000 -2.97009 D47 1.20621 0.00000 -0.00001 0.00001 -0.00000 1.20621 D48 -3.06604 -0.00000 -0.00002 0.00002 -0.00001 -3.06605 D49 0.07040 -0.00000 -0.00004 -0.00001 -0.00005 0.07035 D50 1.15476 0.00000 -0.00002 0.00003 0.00001 1.15477 D51 -1.99198 0.00000 -0.00005 0.00001 -0.00004 -1.99202 D52 -0.96381 0.00000 -0.00004 0.00001 -0.00002 -0.96383 D53 2.17263 -0.00000 -0.00006 -0.00001 -0.00007 2.17256 D54 1.11824 0.00000 -0.00001 0.00006 0.00005 1.11829 D55 -0.98375 0.00000 -0.00001 0.00006 0.00005 -0.98370 D56 -3.07227 0.00000 -0.00001 0.00006 0.00005 -3.07221 D57 -1.07098 0.00000 -0.00001 0.00006 0.00005 -1.07093 D58 3.11022 0.00000 -0.00001 0.00006 0.00005 3.11027 D59 1.02170 0.00000 -0.00001 0.00007 0.00005 1.02176 D60 -3.12368 0.00000 -0.00000 0.00007 0.00006 -3.12362 D61 1.05752 0.00000 -0.00000 0.00007 0.00007 1.05758 D62 -1.03100 0.00000 -0.00000 0.00007 0.00007 -1.03093 D63 1.93033 0.00000 -0.00003 0.00002 -0.00000 1.93033 D64 -1.21997 0.00000 -0.00001 -0.00001 -0.00002 -1.21999 D65 -2.17244 0.00000 -0.00003 0.00002 -0.00001 -2.17246 D66 0.96045 -0.00000 -0.00001 -0.00002 -0.00003 0.96042 D67 -0.10456 0.00000 -0.00004 0.00001 -0.00002 -0.10458 D68 3.02834 -0.00000 -0.00002 -0.00002 -0.00004 3.02829 D69 -0.00320 -0.00000 -0.00001 -0.00001 -0.00003 -0.00322 D70 3.13203 -0.00000 -0.00002 -0.00003 -0.00004 3.13198 D71 -3.13984 0.00000 0.00001 0.00001 0.00001 -3.13983 D72 -0.00462 -0.00000 0.00001 -0.00001 0.00000 -0.00462 D73 -3.13404 0.00000 0.00002 0.00002 0.00004 -3.13400 D74 0.01519 0.00000 0.00002 0.00003 0.00005 0.01524 D75 0.00273 0.00000 -0.00001 0.00000 -0.00000 0.00272 D76 -3.13123 0.00000 -0.00001 0.00001 0.00000 -3.13123 D77 3.13835 -0.00000 -0.00001 -0.00001 -0.00001 3.13833 D78 -0.00161 -0.00000 -0.00001 -0.00001 -0.00001 -0.00162 D79 0.00299 0.00000 -0.00001 0.00000 -0.00000 0.00299 D80 -3.13697 0.00000 -0.00000 0.00000 -0.00000 -3.13697 D81 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D82 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D83 3.13442 -0.00000 0.00000 -0.00000 -0.00000 3.13442 D84 -0.00710 -0.00000 -0.00000 -0.00001 -0.00001 -0.00711 D85 0.00336 0.00000 -0.00003 0.00011 0.00008 0.00344 D86 -3.12315 0.00000 0.00001 0.00003 0.00004 -3.12311 D87 3.13050 0.00000 -0.00002 0.00005 0.00003 3.13053 D88 0.00399 -0.00000 0.00001 -0.00002 -0.00001 0.00398 D89 -2.92840 -0.00000 0.00014 -0.00003 0.00011 -2.92829 D90 0.21489 -0.00000 0.00014 -0.00003 0.00012 0.21501 D91 0.22816 0.00000 0.00014 0.00002 0.00016 0.22832 D92 -2.91174 0.00000 0.00014 0.00003 0.00017 -2.91157 D93 -3.14145 0.00000 0.00000 0.00001 0.00001 -3.14144 D94 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D95 -0.00151 0.00000 0.00000 0.00001 0.00001 -0.00150 D96 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D97 3.13974 -0.00000 -0.00000 -0.00001 -0.00001 3.13973 D98 -0.00240 -0.00000 0.00000 -0.00000 -0.00000 -0.00240 D99 -0.00192 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13912 -0.00000 0.00000 -0.00000 0.00000 3.13913 D101 -3.13029 0.00000 0.00001 0.00001 0.00002 -3.13027 D102 0.02485 0.00000 0.00002 0.00001 0.00003 0.02488 D103 0.00961 0.00000 0.00001 0.00000 0.00001 0.00962 D104 -3.11843 0.00000 0.00001 0.00000 0.00002 -3.11841 D105 3.13234 -0.00000 -0.00001 -0.00001 -0.00002 3.13232 D106 -0.00715 -0.00000 -0.00001 -0.00001 -0.00002 -0.00718 D107 -0.00760 -0.00000 -0.00001 -0.00000 -0.00001 -0.00761 D108 3.13609 -0.00000 -0.00001 -0.00001 -0.00001 3.13608 D109 -0.00513 -0.00000 -0.00000 -0.00000 -0.00000 -0.00514 D110 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D111 3.12311 -0.00000 -0.00001 -0.00000 -0.00001 3.12310 D112 -0.01172 -0.00000 -0.00001 -0.00000 -0.00001 -0.01173 D113 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D115 3.14062 0.00000 0.00000 0.00000 0.00001 3.14063 D116 0.00087 0.00000 0.00001 0.00000 0.00001 0.00088 D117 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14009 -0.00000 0.00000 -0.00001 -0.00001 -3.14009 D119 3.13340 -0.00000 -0.00001 -0.00000 -0.00001 3.13339 D120 -0.00523 -0.00000 -0.00000 -0.00001 -0.00001 -0.00524 D121 0.00343 0.00000 0.00000 0.00000 0.00001 0.00344 D122 -3.14112 0.00000 -0.00000 0.00001 0.00001 -3.14112 D123 -3.13999 0.00000 -0.00000 0.00000 0.00000 -3.13999 D124 -0.00136 0.00000 -0.00000 0.00001 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000448 0.000006 NO RMS Displacement 0.000100 0.000004 NO Predicted change in Energy=-2.313849D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758866 -1.708941 2.595340 2 9 0 -3.549914 -0.982018 1.771350 3 9 0 -6.993003 -0.952918 -1.393280 4 8 0 -0.814944 0.231183 -1.270370 5 7 0 -2.111723 2.017668 0.699425 6 7 0 1.553701 -1.055981 0.250838 7 7 0 -1.843916 2.724630 -0.423003 8 7 0 -3.651283 3.571245 0.627035 9 7 0 8.626100 1.001744 -1.667517 10 6 0 -1.512655 -0.224649 -0.138026 11 6 0 -0.879763 -1.584714 0.284797 12 6 0 -1.360011 0.815520 0.999497 13 6 0 -2.998423 -0.432651 -0.467538 14 6 0 -0.817432 -2.562694 -0.892927 15 6 0 0.487340 -1.413776 0.896227 16 6 0 -3.943236 -0.796401 0.490253 17 6 0 -3.470687 -0.255214 -1.767927 18 6 0 2.655973 -0.987376 1.076717 19 6 0 -5.286878 -0.977172 0.213070 20 6 0 -4.810319 -0.426517 -2.099247 21 6 0 -3.195407 2.528608 1.301693 22 6 0 2.413426 -1.305274 2.384415 23 6 0 -5.696606 -0.784531 -1.096937 24 6 0 3.950439 -0.574591 0.500789 25 6 0 -2.794026 3.643831 -0.420028 26 6 0 5.148867 -0.723777 1.209540 27 6 0 3.985168 -0.018351 -0.783589 28 6 0 6.353219 -0.318064 0.657576 29 6 0 5.184383 0.388838 -1.346631 30 6 0 6.374152 0.241679 -0.625176 31 6 0 7.619598 0.661845 -1.202095 32 1 0 -1.533288 -2.002046 1.055919 33 1 0 -0.304826 1.077858 1.097378 34 1 0 -1.724182 0.427642 1.949748 35 1 0 -0.155981 -2.176963 -1.669343 36 1 0 -1.812424 -2.713272 -1.318440 37 1 0 -0.436285 -3.529160 -0.554927 38 1 0 -1.006691 1.179343 -1.369302 39 1 0 -2.756461 0.018134 -2.534780 40 1 0 -5.984389 -1.256089 0.992373 41 1 0 -5.164741 -0.286375 -3.113076 42 1 0 -3.603667 2.118476 2.213979 43 1 0 3.097886 -1.312023 3.219600 44 1 0 -2.863196 4.390645 -1.197605 45 1 0 5.150288 -1.171601 2.197126 46 1 0 3.058072 0.092007 -1.333455 47 1 0 7.277012 -0.438223 1.211850 48 1 0 5.203463 0.821282 -2.340542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446680 0.000000 3 F 8.750550 4.676600 0.000000 4 O 4.602681 4.266612 6.291710 0.000000 5 N 5.071725 3.495072 6.085284 2.958590 0.000000 6 N 2.560236 5.325816 8.704016 3.095374 4.804569 7 N 5.961663 4.633017 6.401476 2.827383 1.353278 8 N 7.155698 4.695949 5.976354 4.775038 2.188399 9 N 9.349499 12.806890 15.743325 9.480760 11.042434 10 C 3.851522 2.893051 5.669237 1.405983 2.467426 11 C 2.835339 3.114930 6.370777 2.391699 3.829725 12 C 3.661866 2.936422 6.370506 2.406417 1.449232 13 C 5.012720 2.370351 4.133321 2.419255 2.855189 14 C 3.921940 4.130783 6.401516 2.819258 5.019013 15 C 1.745805 4.153514 7.836438 3.015953 4.309138 16 C 5.232006 1.352910 3.587934 3.733890 3.364101 17 C 6.248243 3.614001 3.610244 2.745381 3.619475 18 C 2.534932 6.244643 9.960161 4.363595 5.648324 19 C 6.539244 2.333517 2.343462 4.864043 4.391721 20 C 7.395917 4.108372 2.353634 4.133114 4.592280 21 C 5.938571 3.559600 5.814261 4.190498 1.340954 22 C 1.716102 6.003480 10.142783 5.112781 5.861579 23 C 7.494035 3.588086 1.340454 4.989226 4.891894 24 C 3.982465 7.618111 11.112585 5.147344 6.596140 25 C 7.097017 5.174164 6.301486 4.035593 2.088807 26 C 4.707769 8.720728 12.419829 6.529084 7.777654 27 C 4.968328 8.014601 11.034735 4.831179 6.596725 28 C 6.081632 9.987661 13.517792 7.443199 8.781380 29 C 6.286892 9.374913 12.251172 6.001882 7.750651 30 C 6.760775 10.282405 13.442391 7.217997 8.770335 31 C 8.192116 11.674830 14.702793 8.445805 10.007629 32 H 2.776634 2.370460 6.075173 3.303778 4.076736 33 H 3.337901 3.902297 7.420184 2.565796 2.075207 34 H 3.338758 2.313496 6.390794 3.351786 2.059534 35 H 4.386743 4.978458 6.951214 2.528355 5.199127 36 H 4.789352 3.944986 5.472005 3.109195 5.152005 37 H 3.829591 4.646954 7.094393 3.846481 5.928557 38 H 5.213229 4.582920 6.354765 0.972400 2.490686 39 H 6.454335 4.491394 4.493801 2.326717 3.856670 40 H 6.945939 2.570717 2.607788 5.835679 5.079454 41 H 8.348583 5.191262 2.597021 4.752280 5.400435 42 H 5.816035 3.132391 5.825236 4.845569 2.128364 43 H 2.453214 6.811723 11.101065 6.152361 6.676687 44 H 8.044297 6.176713 6.756275 4.636999 3.129609 45 H 4.442059 8.712677 12.664847 7.040974 8.071638 46 H 4.895426 7.379622 10.105422 3.876029 5.879417 47 H 6.783435 10.855003 14.514990 8.490540 9.718144 48 H 7.107700 9.837741 12.361184 6.141230 8.011534 6 7 8 9 10 6 N 0.000000 7 N 5.127463 0.000000 8 N 6.974569 2.255197 0.000000 9 N 7.611383 10.683557 12.751528 0.000000 10 C 3.200761 2.981475 4.423557 10.326556 0.000000 11 C 2.490474 4.472249 5.863648 10.043044 1.558560 12 C 3.542982 2.429479 3.603148 10.337798 1.548938 13 C 4.650423 3.362037 4.201846 11.773996 1.536017 14 C 3.033258 5.406504 6.925764 10.123512 2.553364 15 C 1.296792 4.929658 6.484682 8.868311 2.546308 16 C 5.508268 4.199862 4.379529 12.879345 2.574754 17 C 5.473675 3.651667 4.517770 12.162331 2.547823 18 C 1.379052 6.023051 7.795173 6.865118 4.408493 19 C 6.841137 5.095283 4.851251 14.178282 3.864494 20 C 6.813214 4.641021 4.975750 13.519012 3.842099 21 C 6.042152 2.199893 1.322905 12.283955 3.533393 22 C 2.313747 6.499745 7.978066 7.767741 4.790050 23 C 7.379508 5.254676 5.111577 14.444939 4.328790 24 C 2.457349 6.731478 8.659681 5.389637 5.511438 25 C 6.437470 1.321986 1.355175 11.787965 4.084920 26 C 3.735597 7.965909 9.809647 4.831773 6.814759 27 C 2.838793 6.452301 8.555142 4.833236 5.539438 28 C 4.872918 8.810145 10.733952 3.509122 7.906560 29 C 4.221524 7.463645 9.596462 3.510561 6.832819 30 C 5.068340 8.587349 10.637829 2.595273 7.915586 31 C 6.469702 9.717004 11.783170 1.159826 9.236675 32 H 3.327566 4.962375 5.977576 10.938603 2.141278 33 H 2.953646 2.718863 4.199640 9.349432 2.163700 34 H 3.978938 3.304608 3.917337 10.979186 2.197504 35 H 2.804765 5.331801 7.108614 9.339654 2.827902 36 H 4.066946 5.511223 6.830917 11.085396 2.770647 37 H 3.275044 6.411608 7.883464 10.192829 3.500311 38 H 3.765253 1.996081 4.086616 9.639042 1.934743 39 H 5.243175 3.552107 4.839668 11.457850 2.711166 40 H 7.577118 5.915483 5.374013 15.021292 4.726317 41 H 7.552859 5.227861 5.582134 13.926098 4.710888 42 H 6.366282 3.227665 2.152021 12.879453 3.923582 43 H 3.356131 7.347416 8.724620 7.732955 5.806301 44 H 7.160496 2.101082 2.149840 11.987885 4.924186 45 H 4.091068 8.424047 10.120644 5.633841 7.123515 46 H 2.467994 5.638183 7.807949 5.651740 4.735068 47 H 5.836220 9.791206 11.655278 3.490601 8.895282 48 H 4.853878 7.547532 9.735263 3.492846 7.145019 11 12 13 14 15 11 C 0.000000 12 C 2.550011 0.000000 13 C 2.526257 2.528738 0.000000 14 C 1.532111 3.909986 3.078109 0.000000 15 C 1.507328 2.897090 3.869497 2.494698 0.000000 16 C 3.169939 3.087179 1.393682 3.847549 4.491767 17 C 3.562883 3.641436 1.394822 3.623514 4.909782 18 C 3.672244 4.402786 5.887668 4.292512 2.217512 19 C 4.449372 4.387766 2.448828 4.869606 5.830859 20 C 4.740713 4.800989 2.438336 4.686321 6.165447 21 C 4.828633 2.528769 3.455147 6.032618 5.410122 22 C 3.915556 4.544733 6.179257 4.770799 2.436449 23 C 5.074589 5.075555 2.792876 5.197097 6.527622 24 C 4.939418 5.511987 7.017441 5.350476 3.585199 25 C 5.612384 3.474304 4.081880 6.530812 6.170840 26 C 6.159605 6.691714 8.323200 6.587769 4.722721 27 C 5.221350 5.696110 7.003004 5.436046 4.123565 28 C 7.352510 7.803579 9.419778 7.672070 5.972108 29 C 6.582578 6.965304 8.270789 6.703668 5.508361 30 C 7.535453 7.923770 9.398123 7.723670 6.301567 31 C 8.916110 9.246837 10.699526 9.037516 7.718825 32 H 1.093568 2.823453 2.632592 2.150530 2.110569 33 H 2.842556 1.091704 3.462089 4.180634 2.622256 34 H 2.744937 1.089058 2.864798 4.224347 3.064564 35 H 2.166399 4.186568 3.544917 1.090471 2.752902 36 H 2.171145 4.246161 2.707740 1.092587 3.447080 37 H 2.163950 4.705927 4.020019 1.092508 2.726496 38 H 3.223687 2.422480 2.716376 3.776981 3.753533 39 H 3.747149 3.882912 2.129610 3.621627 4.934006 40 H 5.163900 5.067197 3.424235 5.653231 6.474364 41 H 5.620699 5.709939 3.422456 5.386073 7.020795 42 H 4.985480 2.864726 3.750348 6.271310 5.563238 43 H 4.950669 5.415546 7.178667 5.814359 3.496193 44 H 6.468109 4.457391 4.880110 7.254440 7.021504 45 H 6.339494 6.911364 8.605113 6.862743 4.847068 46 H 4.575661 5.048326 6.140538 4.718160 3.721226 47 H 8.288960 8.730128 10.411769 8.629223 6.866656 48 H 7.048891 7.364447 8.505964 7.056774 6.141170 16 17 18 19 20 16 C 0.000000 17 C 2.369718 0.000000 18 C 6.627969 6.794411 0.000000 19 C 1.383792 2.782826 7.989672 0.000000 20 C 2.755750 1.390587 8.133070 2.424282 0.000000 21 C 3.503337 4.153072 6.830183 4.224908 4.786137 22 C 6.652365 7.277868 1.367465 8.007314 8.547394 23 C 2.365083 2.384349 8.633162 1.386040 1.385028 24 C 7.896798 7.766736 1.475713 9.250561 9.139639 25 C 4.675997 4.180580 7.306901 5.288553 4.842825 26 C 9.120799 9.131351 2.510308 10.486273 10.498658 27 C 8.067690 7.524281 2.483246 9.374620 8.902705 28 C 10.308918 10.119098 3.780647 11.667213 11.499410 29 C 9.385753 8.689219 3.762903 10.674547 10.056108 30 C 10.429300 9.923388 4.269880 11.754483 11.300963 31 C 11.776657 11.142513 5.705304 13.086871 12.509687 32 H 2.753436 3.844352 4.310440 3.981231 4.814177 33 H 4.137569 4.473223 3.609979 5.461317 5.725472 34 H 2.924484 4.163854 4.685105 4.205039 5.162189 35 H 4.573086 3.832769 4.106464 5.595452 4.991167 36 H 3.389119 2.998987 5.355564 4.175092 3.850491 37 H 4.567175 4.625764 4.322613 5.534502 5.580636 38 H 3.998100 2.878912 4.908440 5.047223 4.192755 39 H 3.350034 1.083005 6.583950 3.865789 2.146098 40 H 2.151684 3.865192 8.644950 1.082419 3.409509 41 H 3.838773 2.163381 8.899962 3.399319 1.083099 42 H 3.403388 4.637636 7.079744 4.052144 5.151400 43 H 7.569188 8.314952 2.211929 8.913787 9.571519 44 H 5.560647 4.719991 8.034729 6.056212 5.273453 45 H 9.259933 9.533238 2.740595 10.625851 10.873255 46 H 7.289273 6.552406 2.671270 8.554126 7.922555 47 H 11.249132 11.154623 4.655517 12.615045 12.532641 48 H 9.710428 8.759430 4.630185 10.945438 10.094110 21 22 23 24 25 21 C 0.000000 22 C 6.879677 0.000000 23 C 4.794405 8.841019 0.000000 24 C 7.831628 2.538573 9.780709 0.000000 25 C 2.090251 7.712075 5.337937 8.008170 0.000000 26 C 8.956194 3.033332 11.088183 1.400290 9.209833 27 C 7.899117 3.763348 9.717096 1.400084 7.713703 28 C 9.984723 4.413448 12.185819 2.421516 10.026461 29 C 9.045060 4.946607 10.946920 2.421523 8.666521 30 C 10.025933 5.209419 12.123484 2.794366 9.781217 31 C 11.256913 6.620939 13.394937 4.229813 10.860360 32 H 4.832170 4.222197 4.842556 5.693598 5.970243 33 H 3.240660 3.837275 6.111857 4.603671 3.883665 34 H 2.645475 4.506854 5.150904 5.941824 4.135731 35 H 6.340944 4.877976 5.741519 4.913222 6.511659 36 H 6.021216 5.792358 4.342346 6.410472 6.494878 37 H 6.910597 4.658997 5.957998 5.393270 7.551750 38 H 3.707453 5.653398 5.091786 5.580919 3.188948 39 H 4.605831 7.257935 3.369883 7.385696 4.197531 40 H 4.711479 8.512550 2.161112 9.970301 6.015190 41 H 5.593978 9.417493 2.143794 9.809668 5.321590 42 H 1.080348 6.925065 4.875450 8.200741 3.149637 43 H 7.618028 1.079845 9.810903 2.943227 8.515985 44 H 3.134332 8.550854 5.900915 8.600217 1.080344 45 H 9.173002 2.746517 11.342653 2.161855 9.651424 46 H 7.210203 4.023745 8.801627 2.145955 6.906290 47 H 10.884931 5.077514 13.182003 3.404452 10.988721 48 H 9.312457 5.884876 11.087682 3.404657 8.695688 26 27 28 29 30 26 C 0.000000 27 C 2.413376 0.000000 28 C 1.385544 2.788270 0.000000 29 C 2.788043 1.385978 2.425435 0.000000 30 C 2.408238 2.408309 1.399716 1.399179 0.000000 31 C 3.720274 3.721142 2.454040 2.454729 1.435448 32 H 6.805054 6.145909 8.074123 7.524339 8.389755 33 H 5.744670 4.810796 6.817007 6.048086 6.948031 34 H 7.008029 6.345606 8.214024 7.654795 8.499872 35 H 6.208149 4.753239 7.158194 5.933545 7.041501 36 H 7.668660 6.415664 8.736098 7.653704 8.731116 37 H 6.494415 5.650426 7.607803 6.897058 7.784999 38 H 6.939969 5.166835 7.779378 6.241378 7.477284 39 H 8.778642 6.965455 9.658697 8.037793 9.330844 40 H 11.148089 10.201868 12.377744 11.529015 12.553617 41 H 11.191373 9.445591 12.119498 10.520485 11.815860 42 H 9.257113 8.434563 10.368158 9.638434 10.542298 43 H 2.931365 4.299579 4.260178 5.300648 5.284905 44 H 9.805346 8.155412 10.514558 8.988893 10.142494 45 H 1.084378 3.401787 2.132084 3.872253 3.385350 46 H 3.391718 1.083531 3.871739 2.146970 3.394179 47 H 2.147219 3.872248 1.083998 3.407191 2.156870 48 H 3.872114 2.147866 3.407163 1.084080 2.156138 31 32 33 34 35 31 C 0.000000 32 H 9.796441 0.000000 33 H 8.261788 3.316119 0.000000 34 H 9.863832 2.595911 1.778731 0.000000 35 H 8.290764 3.058534 4.274431 4.726631 0.000000 36 H 10.018383 2.494262 4.741487 4.533672 1.776110 37 H 9.103878 2.475948 4.896122 4.856785 1.774523 38 H 8.643415 4.034877 2.566597 3.477921 3.475416 39 H 10.481079 4.297720 4.508447 4.619987 3.511399 40 H 13.912678 4.513622 6.141316 4.679838 6.473259 41 H 12.961107 5.788912 6.573266 6.162747 5.544941 42 H 11.821718 4.754606 3.634836 2.541890 6.739253 43 H 6.625211 5.158044 4.668384 5.281221 5.936121 44 H 11.126227 6.907498 4.773548 5.187348 7.119341 45 H 4.584072 6.830972 6.002314 7.062372 6.642050 46 H 4.598858 5.583436 4.264966 5.810510 3.948567 47 H 2.674816 8.949371 7.732780 9.072800 8.159281 48 H 2.675666 8.055491 6.498182 8.158051 6.177671 36 37 38 39 40 36 H 0.000000 37 H 1.772678 0.000000 38 H 3.975455 4.812335 0.000000 39 H 3.135484 4.678282 2.401758 0.000000 40 H 4.986835 6.192128 6.023813 4.948128 0.000000 41 H 4.510939 6.278382 4.741146 2.495389 4.297311 42 H 6.247586 7.042368 4.523954 5.261170 4.306722 43 H 6.831432 5.626110 6.641722 8.315983 9.351544 44 H 7.182225 8.308203 3.713294 4.573651 6.813477 45 H 7.950806 6.658955 7.493645 9.291021 11.199982 46 H 5.620636 5.092100 4.207835 5.937796 9.433607 47 H 9.705466 8.495313 8.826018 10.719892 13.288410 48 H 7.922149 7.343127 6.295834 8.002697 11.857143 41 42 43 44 45 41 H 0.000000 42 H 6.049610 0.000000 43 H 10.460676 7.595420 0.000000 44 H 5.553437 4.165328 9.357704 0.000000 45 H 11.635364 9.351824 2.297287 10.328538 0.000000 46 H 8.421691 7.814706 4.764788 7.318343 4.294075 47 H 13.172899 11.221861 4.718017 11.486830 2.455925 48 H 10.455782 9.999596 6.316615 8.894810 4.956293 46 47 48 46 H 0.000000 47 H 4.955722 0.000000 48 H 2.479671 4.301796 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833296 0.0627954 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.5949993835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5528610469 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000002 -0.000002 0.000005 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1349 251. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 5 cycles NFock= 5 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001221 0.000000738 -0.000003082 2 9 0.000000513 -0.000001218 -0.000003810 3 9 0.000001987 0.000001551 0.000001413 4 8 0.000004916 0.000000400 -0.000000122 5 7 0.000005082 0.000000420 0.000003643 6 7 0.000003418 0.000002625 -0.000002266 7 7 0.000004398 0.000001589 0.000001408 8 7 0.000001307 0.000002796 0.000008852 9 7 0.000001973 0.000002869 -0.000000851 10 6 -0.000001070 0.000000293 0.000000108 11 6 -0.000000958 -0.000000863 -0.000000765 12 6 -0.000000362 0.000000534 0.000002672 13 6 -0.000000237 0.000000898 -0.000004128 14 6 0.000000221 -0.000001132 -0.000005228 15 6 -0.000001398 -0.000004701 0.000002464 16 6 -0.000004630 -0.000002675 0.000005626 17 6 -0.000000282 0.000001409 0.000001059 18 6 -0.000004795 -0.000000824 -0.000004035 19 6 0.000006316 0.000000178 0.000003919 20 6 -0.000001734 0.000002081 0.000001283 21 6 -0.000005261 -0.000002560 -0.000001100 22 6 0.000002667 -0.000005037 0.000000072 23 6 -0.000003462 0.000002137 -0.000005677 24 6 0.000001216 -0.000000061 0.000000142 25 6 -0.000005405 -0.000004922 0.000006746 26 6 0.000002533 -0.000001965 0.000000373 27 6 -0.000000147 0.000002297 -0.000004670 28 6 0.000000213 -0.000002301 0.000002855 29 6 -0.000001282 0.000001334 -0.000000387 30 6 0.000001030 0.000002301 -0.000003550 31 6 -0.000004609 -0.000001056 0.000001221 32 1 0.000000278 -0.000000026 -0.000002371 33 1 0.000000314 -0.000002181 0.000001417 34 1 0.000000230 -0.000002065 0.000000846 35 1 -0.000000120 0.000001930 -0.000002098 36 1 0.000000311 0.000001937 -0.000002087 37 1 -0.000000943 0.000001206 -0.000002770 38 1 -0.000002109 0.000001875 0.000001113 39 1 -0.000000226 0.000002511 0.000001028 40 1 -0.000001073 -0.000001208 -0.000000635 41 1 -0.000000754 0.000003329 0.000000180 42 1 0.000000872 -0.000001247 0.000002749 43 1 0.000000865 -0.000003931 -0.000002132 44 1 0.000000981 0.000000649 0.000005210 45 1 0.000000044 -0.000002271 -0.000003014 46 1 0.000000637 0.000001274 0.000000403 47 1 0.000000310 -0.000001449 -0.000001709 48 1 -0.000000553 0.000002533 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008852 RMS 0.000002610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004003 RMS 0.000001145 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.05D-09 DEPred=-2.31D-09 R= 8.86D-01 Trust test= 8.86D-01 RLast= 5.92D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00134 0.00326 0.00338 0.00548 0.00702 Eigenvalues --- 0.00771 0.00969 0.01292 0.01415 0.01508 Eigenvalues --- 0.01738 0.01819 0.01853 0.02084 0.02100 Eigenvalues --- 0.02152 0.02157 0.02166 0.02174 0.02189 Eigenvalues --- 0.02193 0.02207 0.02214 0.02216 0.02220 Eigenvalues --- 0.02247 0.02256 0.02277 0.02287 0.02304 Eigenvalues --- 0.02453 0.02477 0.02510 0.02797 0.03818 Eigenvalues --- 0.04523 0.04913 0.05132 0.05481 0.05570 Eigenvalues --- 0.05623 0.05694 0.06044 0.06459 0.06667 Eigenvalues --- 0.07399 0.08000 0.08362 0.09313 0.12756 Eigenvalues --- 0.14779 0.15400 0.15903 0.15984 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16012 Eigenvalues --- 0.16035 0.16105 0.16221 0.16337 0.17058 Eigenvalues --- 0.17681 0.19224 0.20404 0.21945 0.22324 Eigenvalues --- 0.22739 0.23021 0.23468 0.23983 0.24146 Eigenvalues --- 0.24456 0.24731 0.24802 0.24997 0.25125 Eigenvalues --- 0.25158 0.25302 0.25888 0.26138 0.27141 Eigenvalues --- 0.27600 0.28787 0.29082 0.30002 0.31269 Eigenvalues --- 0.31604 0.32651 0.33640 0.34043 0.34513 Eigenvalues --- 0.34598 0.34630 0.34670 0.34899 0.35159 Eigenvalues --- 0.35458 0.35492 0.35511 0.35596 0.35650 Eigenvalues --- 0.35677 0.35803 0.35946 0.36057 0.36108 Eigenvalues --- 0.36802 0.40029 0.40748 0.41969 0.42646 Eigenvalues --- 0.43077 0.43291 0.44790 0.45711 0.46619 Eigenvalues --- 0.46702 0.46877 0.47651 0.47703 0.47845 Eigenvalues --- 0.48547 0.49121 0.49672 0.50819 0.52320 Eigenvalues --- 0.52980 0.53486 0.55346 0.56993 0.61785 Eigenvalues --- 0.63449 0.67049 1.29356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.07634340D-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= 1.33919355D-03 Quartic linear search produced a step of -0.12407. Iteration 1 RMS(Cart)= 0.00007491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29909 -0.00000 0.00000 -0.00002 -0.00001 3.29908 R2 3.24296 0.00000 -0.00000 0.00001 0.00001 3.24297 R3 2.55663 -0.00000 0.00000 -0.00001 -0.00001 2.55662 R4 2.53309 -0.00000 -0.00000 0.00000 0.00000 2.53309 R5 2.65692 0.00000 -0.00000 0.00001 0.00001 2.65693 R6 1.83757 0.00000 -0.00000 0.00000 0.00000 1.83757 R7 2.55732 -0.00000 -0.00000 0.00001 0.00001 2.55733 R8 2.73865 -0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45058 0.00000 -0.00000 0.00001 0.00001 2.45059 R11 2.60603 -0.00000 0.00000 -0.00001 -0.00001 2.60602 R12 2.49819 0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49993 -0.00000 0.00000 -0.00000 -0.00000 2.49993 R14 2.56091 -0.00000 0.00000 -0.00001 -0.00000 2.56091 R15 2.19175 0.00000 0.00000 -0.00000 0.00000 2.19175 R16 2.94525 -0.00000 0.00000 -0.00001 -0.00001 2.94524 R17 2.92707 0.00000 -0.00000 0.00001 0.00001 2.92708 R18 2.90265 0.00000 -0.00000 0.00001 0.00001 2.90266 R19 2.89527 0.00000 -0.00000 0.00001 0.00001 2.89528 R20 2.84844 0.00000 -0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 -0.00000 0.00000 0.00000 2.05802 R24 2.63368 0.00000 -0.00000 0.00001 0.00001 2.63369 R25 2.63583 -0.00000 0.00000 -0.00001 -0.00001 2.63583 R26 2.06069 0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61499 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 -0.00000 0.00001 0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 -0.00000 -0.00000 2.04658 R32 2.58413 0.00000 -0.00000 0.00000 0.00000 2.58414 R33 2.78869 0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61924 0.00000 -0.00000 0.00001 0.00001 2.61924 R35 2.04547 0.00000 -0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 0.00000 -0.00001 -0.00001 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 -0.00000 -0.00000 0.00000 0.00000 2.04155 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04918 -0.00000 -0.00000 0.00000 0.00000 2.04918 R45 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04758 R47 2.64508 0.00000 -0.00000 0.00000 0.00000 2.64508 R48 2.04846 0.00000 -0.00000 0.00000 0.00000 2.04846 R49 2.64407 0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04862 R51 2.71260 -0.00000 -0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 0.00000 -0.00000 0.00000 0.00000 1.56136 A2 1.87571 -0.00000 -0.00000 -0.00000 -0.00001 1.87571 A3 2.09720 0.00000 0.00000 -0.00000 -0.00000 2.09720 A4 1.91070 0.00000 0.00000 -0.00000 0.00000 1.91070 A5 2.26823 -0.00000 0.00000 -0.00001 -0.00001 2.26822 A6 1.95298 -0.00000 0.00000 -0.00000 -0.00000 1.95298 A7 1.79173 -0.00000 -0.00000 -0.00001 -0.00001 1.79173 A8 1.79083 -0.00000 -0.00000 0.00000 -0.00000 1.79082 A9 1.87538 -0.00000 0.00000 -0.00001 -0.00001 1.87537 A10 1.90164 0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92959 0.00000 0.00000 0.00001 0.00001 1.92960 A12 1.92491 -0.00000 -0.00000 -0.00000 -0.00000 1.92491 A13 1.91009 -0.00000 -0.00000 0.00000 0.00000 1.91009 A14 1.92176 0.00000 0.00000 -0.00000 -0.00000 1.92176 A15 1.94444 0.00000 0.00000 -0.00000 -0.00000 1.94444 A16 1.95993 -0.00000 -0.00000 -0.00000 -0.00000 1.95992 A17 1.85631 -0.00000 -0.00000 0.00001 0.00000 1.85631 A18 1.92549 -0.00000 -0.00000 0.00000 0.00000 1.92549 A19 1.89943 -0.00000 0.00000 -0.00000 -0.00000 1.89943 A20 1.87471 0.00000 0.00000 -0.00000 -0.00000 1.87471 A21 1.93250 0.00000 -0.00000 0.00001 0.00001 1.93251 A22 1.89714 0.00000 0.00000 0.00001 0.00001 1.89714 A23 1.87827 -0.00000 0.00000 -0.00001 -0.00001 1.87827 A24 1.89913 -0.00000 -0.00000 -0.00000 -0.00000 1.89913 A25 1.94836 -0.00000 0.00000 -0.00000 -0.00000 1.94836 A26 1.90769 0.00000 -0.00000 -0.00000 -0.00000 1.90769 A27 2.14559 -0.00000 0.00000 -0.00001 -0.00001 2.14558 A28 2.10631 0.00000 -0.00000 0.00001 0.00001 2.10632 A29 2.03128 0.00000 -0.00000 0.00000 0.00000 2.03128 A30 1.92431 0.00000 0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 -0.00000 0.00000 -0.00001 -0.00000 1.92868 A32 1.91883 -0.00000 -0.00000 -0.00000 -0.00000 1.91883 A33 1.90059 0.00000 -0.00000 0.00000 0.00000 1.90060 A34 1.89819 0.00000 -0.00000 0.00001 0.00001 1.89820 A35 1.89260 0.00000 -0.00000 0.00000 0.00000 1.89261 A36 1.98573 0.00000 -0.00000 0.00000 0.00000 1.98573 A37 2.11376 0.00000 -0.00000 0.00000 0.00000 2.11377 A38 2.18367 -0.00000 0.00000 -0.00001 -0.00000 2.18366 A39 2.08229 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-0.00001 1.92114 A58 2.11132 0.00000 -0.00000 0.00001 0.00001 2.11133 A59 2.25062 -0.00000 0.00000 -0.00000 -0.00000 2.25062 A60 2.06847 -0.00000 0.00000 -0.00001 -0.00001 2.06847 A61 2.08444 0.00000 -0.00000 0.00000 0.00000 2.08445 A62 2.13027 -0.00000 -0.00000 0.00000 0.00000 2.13027 A63 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A64 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A65 2.07763 0.00000 -0.00000 0.00000 0.00000 2.07764 A66 2.00329 0.00000 0.00000 0.00000 0.00000 2.00329 A67 2.12357 -0.00000 -0.00000 -0.00001 -0.00001 2.12356 A68 2.15632 -0.00000 -0.00000 0.00000 0.00000 2.15632 A69 2.10725 -0.00000 0.00000 -0.00000 -0.00000 2.10725 A70 2.10144 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A71 2.07442 0.00000 -0.00000 0.00001 0.00001 2.07443 A72 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A73 2.07691 0.00000 -0.00000 -0.00000 -0.00000 2.07691 A74 2.09931 0.00000 -0.00000 0.00000 0.00000 2.09931 A75 2.08884 -0.00000 -0.00000 -0.00000 -0.00000 2.08884 A76 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D100 3.13913 -0.00000 -0.00000 -0.00000 -0.00000 3.13913 D101 -3.13027 -0.00000 -0.00000 0.00001 0.00001 -3.13026 D102 0.02488 0.00000 -0.00000 0.00002 0.00002 0.02490 D103 0.00962 0.00000 -0.00000 0.00001 0.00001 0.00963 D104 -3.11841 0.00000 -0.00000 0.00001 0.00001 -3.11840 D105 3.13232 0.00000 0.00000 -0.00001 -0.00001 3.13231 D106 -0.00718 0.00000 0.00000 -0.00001 -0.00001 -0.00719 D107 -0.00761 -0.00000 0.00000 -0.00001 -0.00000 -0.00762 D108 3.13608 -0.00000 0.00000 -0.00001 -0.00000 3.13607 D109 -0.00514 -0.00000 0.00000 -0.00000 -0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D111 3.12310 -0.00000 0.00000 -0.00001 -0.00001 3.12309 D112 -0.01173 -0.00000 0.00000 -0.00001 -0.00001 -0.01174 D113 0.00116 0.00000 -0.00000 0.00000 0.00000 0.00116 D114 -3.13860 0.00000 -0.00000 0.00000 0.00000 -3.13859 D115 3.14063 -0.00000 -0.00000 0.00000 0.00000 3.14063 D116 0.00088 -0.00000 -0.00000 0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14009 -0.00000 0.00000 -0.00001 -0.00001 -3.14010 D119 3.13339 -0.00000 0.00000 -0.00001 -0.00001 3.13339 D120 -0.00524 -0.00000 0.00000 -0.00001 -0.00001 -0.00525 D121 0.00344 0.00000 -0.00000 0.00000 0.00000 0.00344 D122 -3.14112 0.00000 -0.00000 0.00001 0.00001 -3.14111 D123 -3.13999 0.00000 -0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 -0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000446 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-1.006401D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758872 -1.708883 2.595361 2 9 0 -3.549899 -0.981987 1.771354 3 9 0 -6.993009 -0.952874 -1.393250 4 8 0 -0.814907 0.231155 -1.270366 5 7 0 -2.111714 2.017675 0.699411 6 7 0 1.553699 -1.055969 0.250848 7 7 0 -1.843912 2.724625 -0.423029 8 7 0 -3.651318 3.571205 0.626976 9 7 0 8.626101 1.001790 -1.667490 10 6 0 -1.512646 -0.224656 -0.138026 11 6 0 -0.879762 -1.584714 0.284820 12 6 0 -1.360005 0.815527 0.999489 13 6 0 -2.998416 -0.432659 -0.467546 14 6 0 -0.817438 -2.562716 -0.892890 15 6 0 0.487343 -1.413768 0.896247 16 6 0 -3.943229 -0.796385 0.490261 17 6 0 -3.470683 -0.255235 -1.767932 18 6 0 2.655975 -0.987367 1.076715 19 6 0 -5.286872 -0.977136 0.213086 20 6 0 -4.810322 -0.426525 -2.099245 21 6 0 -3.195442 2.528573 1.301638 22 6 0 2.413443 -1.305256 2.384419 23 6 0 -5.696605 -0.784507 -1.096925 24 6 0 3.950444 -0.574590 0.500782 25 6 0 -2.794060 3.643788 -0.420083 26 6 0 5.148885 -0.723903 1.209483 27 6 0 3.985157 -0.018223 -0.783543 28 6 0 6.353238 -0.318185 0.657527 29 6 0 5.184374 0.388970 -1.346577 30 6 0 6.374157 0.241689 -0.625171 31 6 0 7.619602 0.661866 -1.202079 32 1 0 -1.533286 -2.002032 1.055950 33 1 0 -0.304819 1.077857 1.097377 34 1 0 -1.724186 0.427657 1.949740 35 1 0 -0.155936 -2.177031 -1.669285 36 1 0 -1.812424 -2.713242 -1.318436 37 1 0 -0.436360 -3.529197 -0.554858 38 1 0 -1.006674 1.179309 -1.369331 39 1 0 -2.756453 0.018086 -2.534790 40 1 0 -5.984388 -1.256033 0.992393 41 1 0 -5.164748 -0.286393 -3.113073 42 1 0 -3.603707 2.118457 2.213929 43 1 0 3.097913 -1.311997 3.219596 44 1 0 -2.863232 4.390592 -1.197670 45 1 0 5.150311 -1.171836 2.197020 46 1 0 3.058049 0.092227 -1.333370 47 1 0 7.277045 -0.438443 1.211758 48 1 0 5.203444 0.821514 -2.340445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446670 0.000000 3 F 8.750555 4.676598 0.000000 4 O 4.602648 4.266609 6.291738 0.000000 5 N 5.071698 3.495055 6.085264 2.958612 0.000000 6 N 2.560232 5.325798 8.704017 3.095332 4.804555 7 N 5.961640 4.632999 6.401447 2.827406 1.353281 8 N 7.155672 4.695897 5.976245 4.775047 2.188398 9 N 9.349489 12.806873 15.743333 9.480729 11.042414 10 C 3.851510 2.893040 5.669238 1.405987 2.467434 11 C 2.835337 3.114915 6.370787 2.391692 3.829725 12 C 3.661842 2.936404 6.370492 2.406422 1.449232 13 C 5.012719 2.370351 4.133319 2.419273 2.855199 14 C 3.921949 4.130768 6.401533 2.819257 5.019019 15 C 1.745798 4.153501 7.836446 3.015931 4.309134 16 C 5.232002 1.352906 3.587933 3.733905 3.364094 17 C 6.248244 3.613999 3.610244 2.745414 3.619490 18 C 2.534930 6.244632 9.960161 4.363555 5.648317 19 C 6.539244 2.333516 2.343460 4.864059 4.391701 20 C 7.395924 4.108374 2.353634 4.133149 4.592284 21 C 5.938547 3.559537 5.814156 4.190499 1.340955 22 C 1.716105 6.003482 10.142795 5.112755 5.861584 23 C 7.494040 3.588087 1.340455 4.989251 4.891880 24 C 3.982463 7.618101 11.112588 5.147306 6.596138 25 C 7.096993 5.174117 6.301391 4.035603 2.088805 26 C 4.707766 8.720731 12.419833 6.529059 7.777707 27 C 4.968323 8.014575 11.034738 4.831128 6.596656 28 C 6.081626 9.987661 13.517797 7.443175 8.781424 29 C 6.286885 9.374889 12.251179 6.001840 7.750590 30 C 6.760768 10.282393 13.442398 7.217966 8.770328 31 C 8.192107 11.674816 14.702801 8.445776 10.007617 32 H 2.776637 2.370448 6.075186 3.303776 4.076731 33 H 3.337860 3.902274 7.420174 2.565795 2.075212 34 H 3.338743 2.313470 6.390770 3.351788 2.059528 35 H 4.386711 4.978464 6.951282 2.528386 5.199168 36 H 4.789375 3.944980 5.472016 3.109152 5.151976 37 H 3.829621 4.646898 7.094363 3.846492 5.928557 38 H 5.213212 4.582913 6.354760 0.972401 2.490716 39 H 6.454330 4.491389 4.493805 2.326750 3.856696 40 H 6.945944 2.570723 2.607779 5.835696 5.079430 41 H 8.348591 5.191264 2.597023 4.752320 5.400443 42 H 5.816022 3.132334 5.825133 4.845578 2.128371 43 H 2.453222 6.811734 11.101082 6.152336 6.676694 44 H 8.044272 6.176668 6.756178 4.637007 3.129606 45 H 4.442052 8.712685 12.664841 7.040950 8.071729 46 H 4.895420 7.379581 10.105424 3.875959 5.879285 47 H 6.783432 10.855013 14.514997 8.490523 9.718220 48 H 7.107694 9.837709 12.361194 6.141184 8.011433 6 7 8 9 10 6 N 0.000000 7 N 5.127452 0.000000 8 N 6.974555 2.255200 0.000000 9 N 7.611390 10.683540 12.751529 0.000000 10 C 3.200747 2.981480 4.423540 10.326550 0.000000 11 C 2.490474 4.472252 5.863625 10.043055 1.558556 12 C 3.542970 2.429481 3.603144 10.337785 1.548942 13 C 4.650415 3.362038 4.201807 11.773993 1.536021 14 C 3.033268 5.406514 6.925739 10.123544 2.553362 15 C 1.296794 4.929659 6.484673 8.868318 2.546304 16 C 5.508260 4.199851 4.379469 12.879340 2.574753 17 C 5.473671 3.651673 4.517728 12.162336 2.547830 18 C 1.379048 6.023047 7.795177 6.865116 4.408483 19 C 6.841130 5.095258 4.851160 14.178278 3.864491 20 C 6.813215 4.641016 4.975683 13.519023 3.842108 21 C 6.042139 2.199897 1.322903 12.283960 3.533370 22 C 2.313748 6.499752 7.978083 7.767725 4.790052 23 C 7.379506 5.254654 5.111483 14.444941 4.328791 24 C 2.457352 6.731479 8.659695 5.389634 5.511432 25 C 6.437459 1.321987 1.355173 11.787971 4.084903 26 C 3.735587 7.965969 9.809732 4.831772 6.814766 27 C 2.838814 6.452227 8.555075 4.833235 5.539417 28 C 4.872913 8.810197 10.734031 3.509123 7.906566 29 C 4.221541 7.463580 9.596405 3.510559 6.832804 30 C 5.068347 8.587345 10.637843 2.595272 7.915583 31 C 6.469709 9.716995 11.783181 1.159826 9.236671 32 H 3.327567 4.962374 5.977545 10.938612 2.141277 33 H 2.953628 2.718876 4.199657 9.349418 2.163702 34 H 3.978933 3.304607 3.917325 10.979181 2.197505 35 H 2.804735 5.331852 7.108638 9.339651 2.827929 36 H 4.066939 5.511184 6.830845 11.085401 2.770613 37 H 3.275111 6.411620 7.883426 10.192939 3.500305 38 H 3.765230 1.996111 4.086631 9.639024 1.934744 39 H 5.243165 3.552129 4.839650 11.457854 2.711172 40 H 7.577115 5.915455 5.373917 15.021290 4.726316 41 H 7.552864 5.227860 5.582070 13.926115 4.710899 42 H 6.366279 3.227672 2.152014 12.879463 3.923570 43 H 3.356130 7.347426 8.724646 7.732922 5.806306 44 H 7.160483 2.101078 2.149840 11.987889 4.924170 45 H 4.091042 8.424145 10.120778 5.633845 7.123523 46 H 2.468029 5.638037 7.807807 5.651739 4.735031 47 H 5.836212 9.791291 11.655400 3.490601 8.895296 48 H 4.853903 7.547420 9.735153 3.492843 7.144998 11 12 13 14 15 11 C 0.000000 12 C 2.550008 0.000000 13 C 2.526258 2.528744 0.000000 14 C 1.532114 3.909988 3.078105 0.000000 15 C 1.507329 2.897086 3.869499 2.494704 0.000000 16 C 3.169937 3.087170 1.393687 3.847545 4.491765 17 C 3.562889 3.641444 1.394819 3.623517 4.909788 18 C 3.672241 4.402781 5.887663 4.292513 2.217510 19 C 4.449373 4.387751 2.448826 4.869609 5.830859 20 C 4.740725 4.800993 2.438336 4.686334 6.165458 21 C 4.828604 2.528764 3.455101 6.032585 5.410111 22 C 3.915560 4.544740 6.179268 4.770802 2.436451 23 C 5.074596 5.075545 2.792873 5.197108 6.527627 24 C 4.939421 5.511987 7.017439 5.350483 3.585203 25 C 5.612366 3.474300 4.081841 6.530794 6.170835 26 C 6.159593 6.691756 8.323207 6.587733 4.722712 27 C 5.221372 5.696060 7.002992 5.436112 4.123583 28 C 7.352503 7.803612 9.419784 7.672047 5.972103 29 C 6.582600 6.965262 8.270781 6.703732 5.508377 30 C 7.535461 7.923766 9.398123 7.723691 6.301573 31 C 8.916119 9.246830 10.699525 9.037543 7.718831 32 H 1.093567 2.823446 2.632599 2.150531 2.110569 33 H 2.842550 1.091704 3.462095 4.180635 2.622245 34 H 2.744931 1.089058 2.864799 4.224342 3.064564 35 H 2.166400 4.186590 3.544955 1.090471 2.752876 36 H 2.171144 4.246136 2.707703 1.092586 3.447083 37 H 2.163950 4.705926 4.019988 1.092508 2.726531 38 H 3.223685 2.422496 2.716374 3.776977 3.753529 39 H 3.747150 3.882925 2.129605 3.621622 4.934007 40 H 5.163903 5.067182 3.424237 5.653237 6.474367 41 H 5.620714 5.709945 3.422456 5.386090 7.020809 42 H 4.985460 2.864732 3.750316 6.271284 5.563235 43 H 4.950675 5.415557 7.178682 5.814363 3.496195 44 H 6.468092 4.457386 4.880072 7.254423 7.021498 45 H 6.339460 6.911433 8.605117 6.862661 4.847041 46 H 4.575699 5.048227 6.140515 4.718278 3.721255 47 H 8.288947 8.730185 10.411781 8.629179 6.866648 48 H 7.048925 7.364378 8.505952 7.056873 6.141194 16 17 18 19 20 16 C 0.000000 17 C 2.369722 0.000000 18 C 6.627963 6.794408 0.000000 19 C 1.383790 2.782826 7.989667 0.000000 20 C 2.755755 1.390590 8.133072 2.424283 0.000000 21 C 3.503265 4.153024 6.830190 4.224810 4.786067 22 C 6.652373 7.277878 1.367466 8.007322 8.547408 23 C 2.365085 2.384347 8.633160 1.386043 1.385025 24 C 7.896795 7.766736 1.475715 9.250558 9.139643 25 C 4.675944 4.180538 7.306906 5.288474 4.842762 26 C 9.120805 9.131354 2.510307 10.486275 10.498663 27 C 8.067677 7.524278 2.483249 9.374610 8.902709 28 C 10.308923 10.119103 3.780645 11.667215 11.499418 29 C 9.385743 8.689221 3.762904 10.674539 10.056117 30 C 10.429297 9.923393 4.269880 11.754481 11.300972 31 C 11.776654 11.142518 5.705302 13.086868 12.509697 32 H 2.753436 3.844362 4.310439 3.981236 4.814191 33 H 4.137560 4.473235 3.609969 5.461302 5.725479 34 H 2.924467 4.163854 4.685112 4.205014 5.162183 35 H 4.573118 3.832829 4.106417 5.595496 4.991237 36 H 3.389108 2.998945 5.355557 4.175095 3.850472 37 H 4.567129 4.625743 4.322669 5.534458 5.580614 38 H 3.998100 2.878913 4.908424 5.047216 4.192757 39 H 3.350035 1.083005 6.583941 3.865788 2.146103 40 H 2.151684 3.865191 8.644950 1.082419 3.409507 41 H 3.838779 2.163384 8.899967 3.399320 1.083099 42 H 3.403323 4.637599 7.079760 4.052050 5.151341 43 H 7.569201 8.314965 2.211929 8.913801 9.571536 44 H 5.560598 4.719948 8.034732 6.056136 5.273387 45 H 9.259938 9.533234 2.740588 10.625850 10.873251 46 H 7.289249 6.552398 2.671273 8.554109 7.922558 47 H 11.249143 11.154630 4.655517 12.615052 12.532650 48 H 9.710413 8.759432 4.630187 10.945429 10.094122 21 22 23 24 25 21 C 0.000000 22 C 6.879698 0.000000 23 C 4.794311 8.841030 0.000000 24 C 7.831645 2.538569 9.780710 0.000000 25 C 2.090248 7.712092 5.337853 8.008185 0.000000 26 C 8.956276 3.033330 11.088186 1.400291 9.209918 27 C 7.899060 3.763339 9.717094 1.400086 7.713638 28 C 9.984798 4.413440 12.185823 2.421515 10.026541 29 C 9.045012 4.946594 10.946921 2.421521 8.666466 30 C 10.025949 5.209408 12.123487 2.794363 9.781234 31 C 11.256925 6.620924 13.394941 4.229809 10.860375 32 H 4.832132 4.222203 4.842568 5.693601 5.970218 33 H 3.240679 3.837271 6.111851 4.603669 3.883685 34 H 2.645464 4.506873 5.150885 5.941834 4.135721 35 H 6.340953 4.877931 5.741580 4.913182 6.511692 36 H 6.021142 5.792367 4.342344 6.410463 6.494804 37 H 6.910549 4.659038 5.957965 5.393341 7.551730 38 H 3.707464 5.653398 5.091780 5.580905 3.188962 39 H 4.605805 7.257939 3.369883 7.385690 4.197513 40 H 4.711380 8.512563 2.161112 9.970302 6.015109 41 H 5.593914 9.417510 2.143792 9.809676 5.321530 42 H 1.080348 6.925097 4.875364 8.200766 3.149632 43 H 7.618061 1.079845 9.810920 2.943217 8.516009 44 H 3.134330 8.550868 5.900831 8.600229 1.080344 45 H 9.173130 2.746519 11.342649 2.161853 9.651554 46 H 7.210076 4.023734 8.801622 2.145956 6.906146 47 H 10.885046 5.077511 13.182009 3.404452 10.988842 48 H 9.312363 5.884862 11.087684 3.404657 8.695579 26 27 28 29 30 26 C 0.000000 27 C 2.413380 0.000000 28 C 1.385543 2.788274 0.000000 29 C 2.788044 1.385978 2.425437 0.000000 30 C 2.408239 2.408310 1.399718 1.399179 0.000000 31 C 3.720273 3.721141 2.454040 2.454728 1.435446 32 H 6.805042 6.145929 8.074116 7.524359 8.389762 33 H 5.744719 4.810732 6.817047 6.048034 6.948026 34 H 7.008079 6.345568 8.214065 7.654763 8.499877 35 H 6.208060 4.753276 7.158122 5.933583 7.041484 36 H 7.668616 6.415698 8.736061 7.653737 8.731114 37 H 6.494424 5.650579 7.607833 6.897210 7.785093 38 H 6.939987 5.166780 7.779393 6.241333 7.477271 39 H 8.778639 6.965449 9.658697 8.037794 9.330846 40 H 11.148097 10.201860 12.377751 11.529009 12.553618 41 H 11.191379 9.445602 12.119507 10.520502 11.815874 42 H 9.257202 8.434518 10.368238 9.638396 10.542320 43 H 2.931364 4.299555 4.260164 5.300617 5.284879 44 H 9.805431 8.155341 10.514640 8.988832 10.142510 45 H 1.084378 3.401788 2.132086 3.872254 3.385353 46 H 3.391720 1.083530 3.871741 2.146972 3.394180 47 H 2.147220 3.872252 1.083998 3.407192 2.156871 48 H 3.872116 2.147866 3.407165 1.084081 2.156138 31 32 33 34 35 31 C 0.000000 32 H 9.796449 0.000000 33 H 8.261780 3.316106 0.000000 34 H 9.863833 2.595898 1.778731 0.000000 35 H 8.290755 3.058532 4.274445 4.726642 0.000000 36 H 10.018384 2.494283 4.741462 4.533653 1.776111 37 H 9.103979 2.475920 4.896134 4.856768 1.774525 38 H 8.643401 4.034877 2.566621 3.477935 3.475449 39 H 10.481083 4.297723 4.508466 4.619992 3.511456 40 H 13.912678 4.513631 6.141300 4.679813 6.473301 41 H 12.961124 5.788928 6.573278 6.162744 5.545020 42 H 11.821736 4.754575 3.634858 2.541889 6.739264 43 H 6.625180 5.158053 4.668382 5.281246 5.936073 44 H 11.126241 6.907474 4.773566 5.187338 7.119378 45 H 4.584074 6.830939 6.002397 7.062452 6.641911 46 H 4.598858 5.583469 4.264842 5.810430 3.948679 47 H 2.674815 8.949358 7.732846 9.072866 8.159185 48 H 2.675665 8.055523 6.498099 8.157994 6.177757 36 37 38 39 40 36 H 0.000000 37 H 1.772678 0.000000 38 H 3.975396 4.812344 0.000000 39 H 3.135420 4.678267 2.401761 0.000000 40 H 4.986850 6.192081 6.023808 4.948128 0.000000 41 H 4.510920 6.278368 4.741149 2.495397 4.297309 42 H 6.247528 7.042319 4.523973 5.261153 4.306620 43 H 6.831444 5.626150 6.641723 8.315989 9.351564 44 H 7.182148 8.308188 3.713302 4.573632 6.813397 45 H 7.950726 6.658894 7.493678 9.291009 11.199988 46 H 5.620711 5.092317 4.207733 5.937789 9.433591 47 H 9.705413 8.495311 8.826049 10.719893 13.288422 48 H 7.922210 7.343324 6.295765 8.002701 11.857133 41 42 43 44 45 41 H 0.000000 42 H 6.049554 0.000000 43 H 10.460695 7.595464 0.000000 44 H 5.553372 4.165323 9.357724 0.000000 45 H 11.635358 9.351959 2.297312 10.328669 0.000000 46 H 8.421704 7.814597 4.764759 7.318191 4.294074 47 H 13.172908 11.221980 4.718014 11.486955 2.455932 48 H 10.455804 9.999514 6.316580 8.894690 4.956295 46 47 48 46 H 0.000000 47 H 4.955725 0.000000 48 H 2.479673 4.301797 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833332 0.0627955 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.5978971620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5557586142 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000003 0.000012 0.000001 Rot= 1.000000 0.000002 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3406 496. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3061 377. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001138 -0.000002980 -0.000000924 2 9 0.000000419 -0.000001823 -0.000001546 3 9 0.000002325 0.000001546 0.000000998 4 8 -0.000000219 0.000001887 0.000000640 5 7 0.000003233 -0.000003454 0.000000022 6 7 0.000001841 -0.000000470 -0.000003611 7 7 0.000001689 0.000000191 0.000003745 8 7 -0.000004347 -0.000000567 0.000004811 9 7 0.000002151 0.000002327 -0.000000973 10 6 -0.000000105 0.000001553 -0.000000897 11 6 -0.000000545 -0.000001911 -0.000000891 12 6 -0.000001038 -0.000000193 0.000002764 13 6 0.000001304 0.000001314 -0.000000301 14 6 0.000000342 0.000000066 -0.000003018 15 6 -0.000000964 -0.000000760 -0.000000267 16 6 -0.000003052 -0.000000933 0.000001081 17 6 -0.000000508 0.000001225 0.000000344 18 6 -0.000001741 -0.000001288 -0.000001964 19 6 0.000004441 -0.000000354 0.000002989 20 6 0.000000321 0.000002699 0.000000518 21 6 -0.000000167 0.000002359 0.000003498 22 6 0.000000149 -0.000002909 -0.000001362 23 6 -0.000004395 0.000001465 -0.000002935 24 6 0.000000033 0.000000280 -0.000000282 25 6 0.000000133 -0.000000660 0.000006444 26 6 0.000001027 -0.000002251 0.000000147 27 6 0.000000413 0.000001102 -0.000002337 28 6 0.000001595 -0.000001338 0.000000672 29 6 -0.000001311 0.000001915 -0.000001705 30 6 0.000000428 0.000001038 -0.000001496 31 6 -0.000004291 0.000000027 0.000001105 32 1 -0.000000114 -0.000000113 -0.000002298 33 1 -0.000000117 -0.000001625 0.000000982 34 1 0.000000856 -0.000002193 0.000000922 35 1 -0.000000078 0.000001892 -0.000002573 36 1 0.000000339 0.000001501 -0.000002288 37 1 -0.000000456 0.000000919 -0.000003169 38 1 -0.000001488 0.000000578 0.000001510 39 1 -0.000000123 0.000003047 0.000000405 40 1 -0.000000723 -0.000001060 -0.000000639 41 1 -0.000000512 0.000003330 0.000000226 42 1 0.000001408 -0.000002653 0.000002450 43 1 0.000000393 -0.000003782 -0.000001726 44 1 0.000000266 0.000000862 0.000005238 45 1 0.000000346 -0.000002097 -0.000002856 46 1 0.000000186 0.000001440 0.000000006 47 1 -0.000000019 -0.000001464 -0.000001629 48 1 -0.000000462 0.000002318 0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006444 RMS 0.000001929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002905 RMS 0.000000726 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.07D-09 DEPred=-1.01D-09 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.83D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00138 0.00319 0.00347 0.00546 0.00683 Eigenvalues --- 0.00748 0.00958 0.01270 0.01336 0.01515 Eigenvalues --- 0.01690 0.01819 0.01854 0.02087 0.02100 Eigenvalues --- 0.02152 0.02157 0.02168 0.02187 0.02190 Eigenvalues --- 0.02203 0.02207 0.02215 0.02217 0.02219 Eigenvalues --- 0.02247 0.02257 0.02278 0.02287 0.02303 Eigenvalues --- 0.02467 0.02477 0.02518 0.02816 0.03842 Eigenvalues --- 0.04872 0.04920 0.05203 0.05546 0.05620 Eigenvalues --- 0.05690 0.05976 0.06061 0.06469 0.06688 Eigenvalues --- 0.07619 0.07973 0.08398 0.09301 0.12715 Eigenvalues --- 0.14747 0.15544 0.15912 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16010 0.16012 Eigenvalues --- 0.16086 0.16100 0.16266 0.16345 0.17212 Eigenvalues --- 0.17824 0.19219 0.20965 0.22031 0.22213 Eigenvalues --- 0.22797 0.22931 0.23393 0.23973 0.24124 Eigenvalues --- 0.24496 0.24731 0.24794 0.24983 0.25080 Eigenvalues --- 0.25189 0.25265 0.25889 0.26265 0.27141 Eigenvalues --- 0.27711 0.28829 0.29305 0.30252 0.31470 Eigenvalues --- 0.31948 0.32911 0.33385 0.34001 0.34513 Eigenvalues --- 0.34578 0.34636 0.34685 0.34884 0.35106 Eigenvalues --- 0.35459 0.35490 0.35531 0.35577 0.35656 Eigenvalues --- 0.35719 0.35746 0.35997 0.36065 0.36192 Eigenvalues --- 0.36396 0.40468 0.40543 0.41967 0.42637 Eigenvalues --- 0.43044 0.43823 0.44646 0.45719 0.46471 Eigenvalues --- 0.46692 0.46810 0.47658 0.47707 0.47787 Eigenvalues --- 0.48484 0.49098 0.49703 0.49809 0.52343 Eigenvalues --- 0.52939 0.53769 0.55377 0.56743 0.61473 Eigenvalues --- 0.62985 0.65481 1.29265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.78816809D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38237334D-03 Quartic linear search produced a step of 0.00129. Iteration 1 RMS(Cart)= 0.00004528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53309 -0.00000 0.00000 -0.00000 -0.00000 2.53309 R5 2.65693 -0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49993 -0.00000 -0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 -0.00000 0.00000 0.00000 2.56091 R15 2.19175 0.00000 0.00000 0.00000 0.00000 2.19175 R16 2.94524 0.00000 -0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 -0.00000 -0.00000 -0.00000 2.63582 R26 2.06069 0.00000 -0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 -0.00001 -0.00001 2.61498 R30 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62784 R31 2.04658 0.00000 -0.00000 0.00000 0.00000 2.04658 R32 2.58414 0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61924 0.00000 0.00000 0.00001 0.00001 2.61925 R35 2.04548 0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 0.00000 -0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61829 R44 2.04918 -0.00000 0.00000 -0.00000 -0.00000 2.04918 R45 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04758 -0.00000 -0.00000 -0.00000 -0.00000 2.04757 R47 2.64508 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 0.00000 -0.00000 0.00000 0.00000 2.64407 R50 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 -0.00000 -0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 -0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87571 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000352 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.414890D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708876 2.595358 2 9 0 -3.549891 -0.981932 1.771358 3 9 0 -6.992996 -0.952861 -1.393249 4 8 0 -0.814904 0.231190 -1.270370 5 7 0 -2.111741 2.017680 0.699424 6 7 0 1.553711 -1.055952 0.250847 7 7 0 -1.843994 2.724627 -0.423031 8 7 0 -3.651438 3.571124 0.626990 9 7 0 8.626135 1.001737 -1.667480 10 6 0 -1.512637 -0.224629 -0.138028 11 6 0 -0.879751 -1.584687 0.284817 12 6 0 -1.359996 0.815554 0.999488 13 6 0 -2.998407 -0.432632 -0.467548 14 6 0 -0.817417 -2.562693 -0.892892 15 6 0 0.487352 -1.413743 0.896250 16 6 0 -3.943222 -0.796346 0.490265 17 6 0 -3.470671 -0.255227 -1.767937 18 6 0 2.655987 -0.987363 1.076713 19 6 0 -5.286862 -0.977099 0.213089 20 6 0 -4.810309 -0.426519 -2.099251 21 6 0 -3.195484 2.528534 1.301664 22 6 0 2.413459 -1.305268 2.384414 23 6 0 -5.696594 -0.784486 -1.096928 24 6 0 3.950461 -0.574594 0.500781 25 6 0 -2.794195 3.643736 -0.420080 26 6 0 5.148899 -0.723915 1.209488 27 6 0 3.985181 -0.018237 -0.783549 28 6 0 6.353256 -0.318211 0.657533 29 6 0 5.184402 0.388944 -1.346582 30 6 0 6.374181 0.241657 -0.625170 31 6 0 7.619630 0.661821 -1.202074 32 1 0 -1.533279 -2.002002 1.055944 33 1 0 -0.304813 1.077904 1.097353 34 1 0 -1.724148 0.427674 1.949746 35 1 0 -0.155887 -2.177023 -1.669270 36 1 0 -1.812395 -2.713201 -1.318461 37 1 0 -0.436369 -3.529180 -0.554842 38 1 0 -1.006724 1.179331 -1.369354 39 1 0 -2.756437 0.018084 -2.534796 40 1 0 -5.984384 -1.255986 0.992394 41 1 0 -5.164733 -0.286403 -3.113083 42 1 0 -3.603708 2.118411 2.213969 43 1 0 3.097933 -1.312028 3.219587 44 1 0 -2.863418 4.390521 -1.197681 45 1 0 5.150317 -1.171844 2.197026 46 1 0 3.058075 0.092217 -1.333378 47 1 0 7.277061 -0.438473 1.211765 48 1 0 5.203479 0.821481 -2.340453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446680 0.000000 3 F 8.750553 4.676596 0.000000 4 O 4.602664 4.266606 6.291732 0.000000 5 N 5.071712 3.494994 6.085231 2.958617 0.000000 6 N 2.560233 5.325803 8.704014 3.095347 4.804578 7 N 5.961677 4.632926 6.401364 2.827409 1.353280 8 N 7.155683 4.695764 5.976104 4.775045 2.188402 9 N 9.349484 12.806879 15.743345 9.480752 11.042479 10 C 3.851519 2.893037 5.669235 1.405987 2.467427 11 C 2.835339 3.114926 6.370782 2.391698 3.829719 12 C 3.661857 2.936388 6.370492 2.406421 1.449230 13 C 5.012726 2.370351 4.133316 2.419270 2.855176 14 C 3.921940 4.130792 6.401538 2.819269 5.019020 15 C 1.745796 4.153505 7.836441 3.015943 4.309140 16 C 5.232009 1.352904 3.587930 3.733904 3.364046 17 C 6.248246 3.613999 3.610243 2.745409 3.619484 18 C 2.534929 6.244636 9.960159 4.363571 5.648350 19 C 6.539246 2.333515 2.343460 4.864054 4.391652 20 C 7.395925 4.108376 2.353634 4.133145 4.592272 21 C 5.938545 3.559437 5.814101 4.190502 1.340956 22 C 1.716105 6.003493 10.142796 5.112776 5.861621 23 C 7.494042 3.588089 1.340453 4.989246 4.891849 24 C 3.982463 7.618108 11.112591 5.147326 6.596183 25 C 7.097019 5.174000 6.301246 4.035599 2.088801 26 C 4.707762 8.720735 12.419834 6.529079 7.777751 27 C 4.968327 8.014585 11.034746 4.831151 6.596713 28 C 6.081622 9.987665 13.517800 7.443196 8.781476 29 C 6.286887 9.374898 12.251189 6.001863 7.750653 30 C 6.760765 10.282398 13.442404 7.217987 8.770386 31 C 8.192102 11.674820 14.702808 8.445796 10.007678 32 H 2.776640 2.370461 6.075174 3.303777 4.076710 33 H 3.337905 3.902273 7.420168 2.565780 2.075214 34 H 3.338728 2.313471 6.390794 3.351787 2.059527 35 H 4.386687 4.978496 6.951317 2.528422 5.199193 36 H 4.789376 3.945018 5.472021 3.109138 5.151961 37 H 3.829608 4.646903 7.094343 3.846511 5.928550 38 H 5.213257 4.582884 6.354704 0.972401 2.490729 39 H 6.454328 4.491387 4.493806 2.326744 3.856708 40 H 6.945953 2.570729 2.607772 5.835694 5.079378 41 H 8.348591 5.191266 2.597025 4.752316 5.400441 42 H 5.815994 3.132239 5.825118 4.845580 2.128370 43 H 2.453223 6.811747 11.101085 6.152359 6.676742 44 H 8.044306 6.176543 6.755990 4.636996 3.129601 45 H 4.442045 8.712685 12.664836 7.040966 8.071763 46 H 4.895425 7.379593 10.105434 3.875984 5.879344 47 H 6.783428 10.855017 14.515000 8.490544 9.718271 48 H 7.107697 9.837721 12.361208 6.141209 8.011503 6 7 8 9 10 6 N 0.000000 7 N 5.127503 0.000000 8 N 6.974589 2.255206 0.000000 9 N 7.611389 10.683661 12.751672 0.000000 10 C 3.200752 2.981465 4.423512 10.326563 0.000000 11 C 2.490472 4.472248 5.863592 10.043054 1.558557 12 C 3.542976 2.429481 3.603142 10.337804 1.548942 13 C 4.650418 3.361984 4.201729 11.774006 1.536021 14 C 3.033258 5.406514 6.925708 10.123528 2.553369 15 C 1.296796 4.929684 6.484673 8.868317 2.546307 16 C 5.508265 4.199776 4.379340 12.879351 2.574753 17 C 5.473670 3.651627 4.517667 12.162350 2.547829 18 C 1.379047 6.023116 7.795233 6.865113 4.408490 19 C 6.841131 5.095171 4.851005 14.178286 3.864487 20 C 6.813215 4.640955 4.975593 13.519038 3.842108 21 C 6.042152 2.199898 1.322902 12.284038 3.533354 22 C 2.313749 6.499823 7.978139 7.767719 4.790065 23 C 7.379506 5.254574 5.111350 14.444954 4.328790 24 C 2.457353 6.731567 8.659779 5.389630 5.511442 25 C 6.437507 1.321988 1.355173 11.788134 4.084873 26 C 3.735589 7.966061 9.809822 4.831769 6.814775 27 C 2.838816 6.452330 8.555179 4.833232 5.539431 28 C 4.872914 8.810300 10.734140 3.509120 7.906577 29 C 4.221542 7.463693 9.596527 3.510558 6.832818 30 C 5.068346 8.587456 10.637964 2.595271 7.915594 31 C 6.469706 9.717111 11.783314 1.159827 9.236682 32 H 3.327566 4.962352 5.977485 10.938610 2.141273 33 H 2.953646 2.718886 4.199677 9.349435 2.163700 34 H 3.978914 3.304607 3.917321 10.979172 2.197507 35 H 2.804706 5.331885 7.108648 9.339617 2.827953 36 H 4.066924 5.511150 6.830783 11.085373 2.770608 37 H 3.275120 6.411621 7.883382 10.192946 3.500307 38 H 3.765284 1.996119 4.086634 9.639107 1.934739 39 H 5.243161 3.552109 4.839629 11.457869 2.711170 40 H 7.577122 5.915365 5.373746 15.021302 4.726317 41 H 7.552862 5.227809 5.582000 13.926131 4.710899 42 H 6.366270 3.227671 2.152012 12.879506 3.923557 43 H 3.356131 7.347509 8.724720 7.732914 5.806322 44 H 7.160540 2.101074 2.149840 11.988094 4.924133 45 H 4.091042 8.424226 10.120853 5.633841 7.123529 46 H 2.468031 5.638138 7.807907 5.651738 4.735047 47 H 5.836213 9.791395 11.655511 3.490596 8.895306 48 H 4.853905 7.547539 9.735287 3.492844 7.145015 11 12 13 14 15 11 C 0.000000 12 C 2.550009 0.000000 13 C 2.526259 2.528745 0.000000 14 C 1.532116 3.909993 3.078115 0.000000 15 C 1.507330 2.897087 3.869500 2.494702 0.000000 16 C 3.169944 3.087164 1.393689 3.847566 4.491768 17 C 3.562882 3.641451 1.394818 3.623515 4.909785 18 C 3.672239 4.402793 5.887668 4.292498 2.217508 19 C 4.449374 4.387744 2.448824 4.869624 5.830858 20 C 4.740719 4.800999 2.438336 4.686335 6.165456 21 C 4.828580 2.528760 3.455063 6.032568 5.410101 22 C 3.915561 4.544762 6.179277 4.770788 2.436450 23 C 5.074595 5.075546 2.792872 5.197116 6.527626 24 C 4.939421 5.512002 7.017448 5.350469 3.585204 25 C 5.612342 3.474294 4.081757 6.530771 6.170848 26 C 6.159592 6.691770 8.323214 6.587719 4.722712 27 C 5.221373 5.696082 7.003005 5.436098 4.123587 28 C 7.352502 7.803628 9.419793 7.672032 5.972103 29 C 6.582601 6.965284 8.270794 6.703717 5.508380 30 C 7.535459 7.923784 9.398133 7.723674 6.301573 31 C 8.916116 9.246848 10.699535 9.037525 7.718829 32 H 1.093567 2.823444 2.632593 2.150533 2.110569 33 H 2.842562 1.091703 3.462092 4.180644 2.622265 34 H 2.744921 1.089058 2.864816 4.224340 3.064539 35 H 2.166402 4.186605 3.544990 1.090471 2.752861 36 H 2.171145 4.246135 2.707706 1.092586 3.447082 37 H 2.163947 4.705926 4.019983 1.092507 2.726536 38 H 3.223693 2.422509 2.716336 3.776983 3.753565 39 H 3.747137 3.882933 2.129603 3.621610 4.934001 40 H 5.163912 5.067178 3.424238 5.653259 6.474373 41 H 5.620706 5.709954 3.422457 5.386084 7.020805 42 H 4.985429 2.864724 3.750299 6.271263 5.563206 43 H 4.950676 5.415586 7.178695 5.814345 3.496195 44 H 6.468064 4.457378 4.879972 7.254392 7.021516 45 H 6.339457 6.911442 8.605120 6.862646 4.847039 46 H 4.575701 5.048251 6.140530 4.718265 3.721260 47 H 8.288946 8.730201 10.411790 8.629164 6.866648 48 H 7.048927 7.364404 8.505968 7.056859 6.141199 16 17 18 19 20 16 C 0.000000 17 C 2.369724 0.000000 18 C 6.627968 6.794409 0.000000 19 C 1.383787 2.782825 7.989668 0.000000 20 C 2.755759 1.390590 8.133073 2.424285 0.000000 21 C 3.503185 4.153012 6.830216 4.224727 4.786045 22 C 6.652382 7.277884 1.367467 8.007327 8.547414 23 C 2.365087 2.384346 8.633161 1.386046 1.385025 24 C 7.896804 7.766741 1.475716 9.250562 9.139649 25 C 4.675823 4.180461 7.306979 5.288327 4.842656 26 C 9.120811 9.131359 2.510308 10.486278 10.498668 27 C 8.067690 7.524288 2.483251 9.374619 8.902720 28 C 10.308931 10.119111 3.780645 11.667219 11.499426 29 C 9.385757 8.689233 3.762906 10.674549 10.056130 30 C 10.429307 9.923402 4.269878 11.754487 11.300982 31 C 11.776663 11.142529 5.705299 13.086874 12.509708 32 H 2.753438 3.844348 4.310438 3.981232 4.814180 33 H 4.137558 4.473229 3.609999 5.461297 5.725475 34 H 2.924482 4.163876 4.685093 4.205032 5.162210 35 H 4.573157 3.832861 4.106379 5.595533 4.991272 36 H 3.389137 2.998924 5.355540 4.175119 3.850459 37 H 4.567127 4.625728 4.322669 5.534449 5.580597 38 H 3.998062 2.878864 4.908488 5.047167 4.192704 39 H 3.350037 1.083006 6.583938 3.865787 2.146104 40 H 2.151685 3.865191 8.644957 1.082420 3.409507 41 H 3.838783 2.163385 8.899966 3.399323 1.083099 42 H 3.403267 4.637610 7.079757 4.052000 5.151351 43 H 7.569213 8.314973 2.211930 8.913809 9.571544 44 H 5.560461 4.719843 8.034820 6.055963 5.273243 45 H 9.259940 9.533234 2.740588 10.625848 10.873251 46 H 7.289265 6.552411 2.671274 8.554120 7.922571 47 H 11.249151 11.154638 4.655518 12.615056 12.532658 48 H 9.710430 8.759449 4.630189 10.945442 10.094139 21 22 23 24 25 21 C 0.000000 22 C 6.879726 0.000000 23 C 4.794257 8.841036 0.000000 24 C 7.831689 2.538569 9.780715 0.000000 25 C 2.090241 7.712164 5.337715 8.008288 0.000000 26 C 8.956319 3.033325 11.088190 1.400292 9.210028 27 C 7.899121 3.763343 9.717104 1.400087 7.713760 28 C 9.984854 4.413435 12.185829 2.421514 10.026671 29 C 9.045084 4.946596 10.946933 2.421521 8.666607 30 C 10.026015 5.209404 12.123495 2.794361 9.781376 31 C 11.256998 6.620918 13.394950 4.229804 10.860528 32 H 4.832087 4.222205 4.842560 5.693602 5.970169 33 H 3.240687 3.837321 6.111846 4.603695 3.883699 34 H 2.645459 4.506863 5.150911 5.941820 4.135714 35 H 6.340967 4.877895 5.741617 4.913145 6.511711 36 H 6.021111 5.792358 4.342352 6.410444 6.494742 37 H 6.910516 4.659027 5.957950 5.393347 7.551704 38 H 3.707473 5.653464 5.091726 5.580980 3.188960 39 H 4.605817 7.257941 3.369882 7.385694 4.197476 40 H 4.711285 8.512574 2.161111 9.970312 6.014954 41 H 5.593908 9.417513 2.143792 9.809680 5.321439 42 H 1.080347 6.925094 4.875348 8.200778 3.149625 43 H 7.618100 1.079845 9.810928 2.943216 8.516099 44 H 3.134323 8.550956 5.900656 8.600354 1.080344 45 H 9.173160 2.746509 11.342648 2.161853 9.651649 46 H 7.210138 4.023739 8.801634 2.145956 6.906263 47 H 10.885101 5.077506 13.182015 3.404453 10.988974 48 H 9.312444 5.884866 11.087699 3.404658 8.695731 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385542 2.788276 0.000000 29 C 2.788047 1.385977 2.425441 0.000000 30 C 2.408239 2.408308 1.399720 1.399179 0.000000 31 C 3.720270 3.721137 2.454038 2.454726 1.435444 32 H 6.805042 6.145931 8.074115 7.524360 8.389760 33 H 5.744746 4.810755 6.817072 6.048055 6.948047 34 H 7.008061 6.345563 8.214050 7.654759 8.499866 35 H 6.208022 4.753242 7.158083 5.933549 7.041445 36 H 7.668599 6.415672 8.736040 7.653709 8.731086 37 H 6.494428 5.650586 7.607837 6.897217 7.785097 38 H 6.940062 5.166860 7.779473 6.241415 7.477352 39 H 8.778643 6.965457 9.658704 8.037805 9.330854 40 H 11.148105 10.201874 12.377760 11.529024 12.553628 41 H 11.191383 9.445611 12.119515 10.520514 11.815883 42 H 9.257210 8.434549 10.368257 9.638436 10.542352 43 H 2.931355 4.299559 4.260156 5.300619 5.284874 44 H 9.805568 8.155487 10.514802 8.989004 10.142686 45 H 1.084377 3.401791 2.132086 3.872257 3.385353 46 H 3.391723 1.083530 3.871743 2.146971 3.394178 47 H 2.147220 3.872255 1.083998 3.407196 2.156873 48 H 3.872120 2.147865 3.407170 1.084081 2.156139 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261797 3.316122 0.000000 34 H 9.863821 2.595889 1.778731 0.000000 35 H 8.290716 3.058534 4.274451 4.726644 0.000000 36 H 10.018354 2.494295 4.741460 4.533659 1.776111 37 H 9.103983 2.475907 4.896149 4.856751 1.774527 38 H 8.643482 4.034874 2.566634 3.477946 3.475483 39 H 10.481093 4.297706 4.508457 4.620011 3.511479 40 H 13.912688 4.513637 6.141302 4.679834 6.473341 41 H 12.961135 5.788914 6.573274 6.162773 5.545050 42 H 11.821773 4.754524 3.634858 2.541880 6.739271 43 H 6.625173 5.158056 4.668440 5.281242 5.936033 44 H 11.126433 6.907420 4.773581 5.187329 7.119393 45 H 4.584072 6.830937 6.002424 7.062427 6.641870 46 H 4.598855 5.583471 4.264862 5.810430 3.948650 47 H 2.674813 8.949358 7.732872 9.072849 8.159145 48 H 2.675665 8.055525 6.498118 8.157996 6.177728 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975362 4.812360 0.000000 39 H 3.135379 4.678249 2.401717 0.000000 40 H 4.986885 6.192078 6.023763 4.948128 0.000000 41 H 4.510896 6.278346 4.741098 2.495399 4.297309 42 H 6.247507 7.042275 4.523981 5.261179 4.306555 43 H 6.831434 5.626133 6.641796 8.315995 9.351578 44 H 7.182069 8.308157 3.713291 4.573569 6.813215 45 H 7.950711 6.658894 7.493747 9.291008 11.199991 46 H 5.620683 5.092325 4.207814 5.937799 9.433607 47 H 9.705393 8.495315 8.826129 10.719900 13.288431 48 H 7.922180 7.343333 6.295848 8.002716 11.857150 41 42 43 44 45 41 H 0.000000 42 H 6.049579 0.000000 43 H 10.460701 7.595471 0.000000 44 H 5.553236 4.165317 9.357832 0.000000 45 H 11.635357 9.351953 2.297295 10.328790 0.000000 46 H 8.421715 7.814633 4.764765 7.318327 4.294075 47 H 13.172915 11.221997 4.718004 11.487121 2.455934 48 H 10.455820 9.999566 6.316584 8.894875 4.956298 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479674 4.301800 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833374 0.0627951 0.0597287 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.5995268406 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5573880735 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 0.000002 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3594 839. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2700 1512. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001260 -0.000003064 -0.000000782 2 9 0.000000576 -0.000001961 -0.000000237 3 9 0.000001114 0.000001611 0.000000495 4 8 -0.000000171 0.000001319 0.000001139 5 7 0.000002546 -0.000001487 0.000002441 6 7 0.000000167 0.000000163 -0.000002527 7 7 -0.000001085 0.000000843 0.000004697 8 7 -0.000000419 0.000000159 0.000004865 9 7 0.000000921 0.000001901 -0.000000542 10 6 -0.000000072 0.000000599 -0.000001166 11 6 -0.000000302 -0.000000871 -0.000001656 12 6 -0.000000328 -0.000000995 0.000002570 13 6 0.000000683 0.000000388 0.000001247 14 6 0.000000024 0.000001212 -0.000001991 15 6 -0.000000152 -0.000001232 -0.000002052 16 6 -0.000001202 -0.000000551 -0.000001404 17 6 -0.000000499 0.000001443 0.000000088 18 6 0.000000537 -0.000001860 -0.000001214 19 6 0.000001500 -0.000000353 0.000000929 20 6 0.000000266 0.000002626 0.000000386 21 6 -0.000000865 -0.000001066 0.000003270 22 6 -0.000000437 -0.000002314 -0.000001986 23 6 -0.000002449 0.000001006 -0.000000503 24 6 -0.000000320 -0.000000150 -0.000001054 25 6 0.000000210 0.000000729 0.000002771 26 6 -0.000000154 -0.000001914 -0.000000877 27 6 0.000000093 0.000000488 -0.000000125 28 6 0.000001421 -0.000000478 -0.000001342 29 6 -0.000000555 0.000001861 -0.000001290 30 6 0.000000024 0.000000293 -0.000000164 31 6 -0.000001850 0.000000867 0.000000160 32 1 -0.000000382 -0.000000550 -0.000002060 33 1 0.000000041 -0.000001391 0.000001065 34 1 0.000000806 -0.000002163 0.000000975 35 1 -0.000000177 0.000001858 -0.000002505 36 1 -0.000000072 0.000001407 -0.000002480 37 1 -0.000000093 0.000000635 -0.000003489 38 1 -0.000000600 0.000000879 0.000001449 39 1 -0.000000525 0.000002840 0.000000338 40 1 -0.000000187 -0.000000976 -0.000000542 41 1 -0.000000423 0.000003376 0.000000492 42 1 0.000001092 -0.000003029 0.000002885 43 1 0.000000263 -0.000003530 -0.000001687 44 1 -0.000000035 0.000001366 0.000005319 45 1 0.000000394 -0.000002259 -0.000002383 46 1 -0.000000266 0.000001419 -0.000000246 47 1 0.000000006 -0.000001414 -0.000001644 48 1 -0.000000325 0.000002320 0.000000367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005319 RMS 0.000001579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001374 RMS 0.000000352 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -3.57D-10 DEPred=-3.41D-10 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.97D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00150 0.00324 0.00358 0.00554 0.00622 Eigenvalues --- 0.00737 0.00972 0.01224 0.01337 0.01517 Eigenvalues --- 0.01654 0.01816 0.01878 0.02090 0.02100 Eigenvalues --- 0.02152 0.02158 0.02182 0.02187 0.02190 Eigenvalues --- 0.02206 0.02210 0.02215 0.02217 0.02220 Eigenvalues --- 0.02248 0.02257 0.02277 0.02287 0.02304 Eigenvalues --- 0.02475 0.02479 0.02520 0.02825 0.03868 Eigenvalues --- 0.04902 0.05128 0.05273 0.05595 0.05619 Eigenvalues --- 0.05692 0.05898 0.06148 0.06483 0.06722 Eigenvalues --- 0.07646 0.08174 0.08353 0.09309 0.12689 Eigenvalues --- 0.14802 0.15542 0.15913 0.15934 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16013 Eigenvalues --- 0.16028 0.16118 0.16158 0.16392 0.17140 Eigenvalues --- 0.17714 0.19187 0.20181 0.21974 0.22300 Eigenvalues --- 0.22741 0.23254 0.23371 0.23992 0.24048 Eigenvalues --- 0.24240 0.24699 0.24812 0.24875 0.25017 Eigenvalues --- 0.25168 0.25255 0.25893 0.26371 0.27539 Eigenvalues --- 0.27688 0.28974 0.29263 0.30455 0.31581 Eigenvalues --- 0.32245 0.32719 0.33824 0.34089 0.34515 Eigenvalues --- 0.34556 0.34659 0.34698 0.34862 0.35208 Eigenvalues --- 0.35433 0.35490 0.35517 0.35585 0.35644 Eigenvalues --- 0.35706 0.35820 0.35980 0.36067 0.36186 Eigenvalues --- 0.36586 0.40294 0.41100 0.41971 0.42626 Eigenvalues --- 0.43322 0.43517 0.44765 0.45800 0.46375 Eigenvalues --- 0.46728 0.46875 0.47445 0.47711 0.47734 Eigenvalues --- 0.48063 0.49338 0.49734 0.50306 0.51998 Eigenvalues --- 0.53058 0.53877 0.54991 0.56205 0.61147 Eigenvalues --- 0.64541 0.65303 1.28502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.07990701D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50400062D-03 Quartic linear search produced a step of 0.10476. Iteration 1 RMS(Cart)= 0.00003161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 -0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53309 -0.00000 -0.00000 -0.00000 -0.00000 2.53309 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49820 R13 2.49992 0.00000 -0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19175 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 -0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63582 0.00000 -0.00000 0.00000 0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 -0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.62784 -0.00000 0.00000 -0.00000 0.00000 2.62784 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 -0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 0.00000 -0.00000 0.00000 0.00000 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 -0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 0.00000 -0.00000 0.00000 -0.00000 2.04155 R43 2.61829 0.00000 -0.00000 0.00000 0.00000 2.61829 R44 2.04918 -0.00000 -0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 0.00000 -0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 -0.00000 -0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 -0.00000 -0.00000 -0.00000 2.71259 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87570 -0.00000 -0.00000 -0.00000 -0.00000 1.87569 A3 2.09720 0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 -0.00000 -0.00000 -0.00000 -0.00000 1.91069 A5 2.26821 -0.00000 -0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 -0.00000 -0.00000 -0.00000 1.95297 A7 1.79172 0.00000 -0.00000 0.00000 0.00000 1.79173 A8 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 0.00000 0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 0.00000 -0.00000 0.00000 0.00000 1.90163 A11 1.92960 -0.00000 -0.00000 -0.00000 -0.00000 1.92960 A12 1.92491 -0.00000 -0.00000 -0.00000 -0.00000 1.92490 A13 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92176 0.00000 0.00000 0.00001 0.00001 1.92177 A15 1.94444 0.00000 0.00000 0.00000 0.00000 1.94444 A16 1.95992 -0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 -0.00000 -0.00000 -0.00001 1.85630 A18 1.92549 -0.00000 -0.00000 -0.00000 -0.00000 1.92548 A19 1.89943 0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87471 0.00000 0.00000 0.00000 0.00000 1.87471 A21 1.93250 0.00000 -0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 0.00000 -0.00000 0.00000 1.89715 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89913 -0.00000 -0.00000 -0.00000 -0.00000 1.89912 A25 1.94836 -0.00000 0.00000 0.00000 0.00000 1.94836 A26 1.90769 0.00000 0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 0.00000 -0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 -0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A31 1.92868 0.00000 -0.00000 0.00000 0.00000 1.92868 A32 1.91883 -0.00000 -0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 -0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18366 -0.00000 -0.00000 -0.00000 -0.00000 2.18366 A39 2.08229 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1.92114 A58 2.11133 -0.00000 0.00000 0.00000 0.00000 2.11133 A59 2.25062 0.00000 0.00000 -0.00000 -0.00000 2.25062 A60 2.06846 0.00000 -0.00000 -0.00000 -0.00000 2.06846 A61 2.08445 0.00000 0.00000 0.00000 0.00000 2.08445 A62 2.13027 -0.00000 -0.00000 -0.00000 -0.00000 2.13027 A63 2.12162 0.00000 -0.00000 0.00000 0.00000 2.12162 A64 2.08393 -0.00000 -0.00000 -0.00000 -0.00000 2.08392 A65 2.07764 0.00000 0.00000 0.00000 0.00000 2.07764 A66 2.00330 -0.00000 0.00000 -0.00000 -0.00000 2.00330 A67 2.12355 0.00000 -0.00000 -0.00000 -0.00000 2.12355 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10725 -0.00000 -0.00000 -0.00000 -0.00000 2.10725 A70 2.10143 0.00000 -0.00000 -0.00000 -0.00000 2.10143 A71 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A72 2.10697 0.00000 -0.00000 0.00000 0.00000 2.10697 A73 2.07690 -0.00000 -0.00000 -0.00000 -0.00000 2.07690 A74 2.09931 -0.00000 0.00000 0.00000 0.00000 2.09931 A75 2.08884 -0.00000 -0.00000 -0.00000 -0.00000 2.08884 A76 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A77 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A78 2.08907 -0.00000 -0.00000 -0.00000 -0.00000 2.08907 A79 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A80 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A81 2.09657 0.00000 0.00000 0.00000 0.00000 2.09658 A82 2.09249 -0.00000 -0.00000 -0.00000 -0.00000 2.09249 A83 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A84 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 A85 3.14089 0.00000 -0.00000 0.00000 0.00000 3.14089 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.14068 0.00000 -0.00000 0.00001 0.00001 3.14069 D3 -0.00550 -0.00000 0.00000 -0.00001 -0.00001 -0.00551 D4 3.12242 -0.00000 0.00000 -0.00001 -0.00001 3.12241 D5 -2.83875 -0.00000 -0.00001 -0.00002 -0.00003 -2.83878 D6 -0.75322 -0.00000 -0.00001 -0.00003 -0.00003 -0.75325 D7 1.36098 0.00000 -0.00001 -0.00002 -0.00003 1.36095 D8 3.03685 -0.00000 -0.00000 -0.00001 -0.00002 3.03684 D9 0.01047 -0.00000 -0.00000 -0.00000 -0.00000 0.01047 D10 -1.02959 0.00000 0.00000 -0.00000 0.00000 -1.02959 D11 1.05564 -0.00000 0.00000 -0.00001 -0.00000 1.05563 D12 3.11983 -0.00000 0.00000 -0.00001 -0.00000 3.11983 D13 1.97014 -0.00000 -0.00000 -0.00002 -0.00002 1.97012 D14 -2.22782 -0.00000 -0.00000 -0.00002 -0.00002 -2.22785 D15 -0.16363 -0.00000 -0.00000 -0.00002 -0.00002 -0.16365 D16 -0.01669 -0.00000 0.00000 -0.00001 -0.00000 -0.01669 D17 3.13073 0.00000 0.00000 0.00000 0.00000 3.13073 D18 -3.02825 -0.00000 0.00000 0.00001 0.00001 -3.02824 D19 0.11917 0.00000 0.00000 0.00001 0.00002 0.11919 D20 -0.00615 -0.00000 -0.00000 -0.00000 -0.00000 -0.00615 D21 -3.13959 -0.00000 0.00000 -0.00001 -0.00000 -3.13959 D22 0.00177 -0.00000 0.00000 -0.00001 -0.00000 0.00176 D23 -3.12652 0.00000 0.00000 0.00001 0.00001 -3.12652 D24 -0.00118 0.00000 -0.00000 0.00001 0.00001 -0.00117 D25 3.13497 -0.00000 0.00000 -0.00001 -0.00000 3.13496 D26 0.01476 0.00000 -0.00000 0.00001 0.00001 0.01477 D27 -3.13296 0.00000 -0.00000 0.00000 0.00000 -3.13295 D28 -0.00840 -0.00000 0.00000 -0.00001 -0.00001 -0.00841 D29 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D30 -0.91472 0.00000 0.00000 0.00000 0.00001 -0.91472 D31 1.25522 -0.00000 0.00000 0.00000 0.00000 1.25522 D32 -2.98205 0.00000 0.00000 0.00000 0.00000 -2.98205 D33 -2.98532 0.00000 0.00000 0.00001 0.00001 -2.98531 D34 -0.81537 0.00000 0.00000 0.00000 0.00000 -0.81537 D35 1.23054 0.00000 0.00000 0.00000 0.00000 1.23054 D36 1.18117 -0.00000 0.00000 0.00000 0.00000 1.18117 D37 -2.93207 -0.00000 0.00000 -0.00000 -0.00000 -2.93207 D38 -0.88616 -0.00000 0.00000 -0.00000 0.00000 -0.88616 D39 1.23294 -0.00000 0.00000 0.00000 0.00001 1.23295 D40 -0.85109 -0.00000 0.00000 0.00001 0.00001 -0.85108 D41 -2.95797 0.00000 0.00000 0.00001 0.00001 -2.95796 D42 -2.99577 -0.00000 0.00000 0.00000 0.00001 -2.99576 D43 1.20338 0.00000 0.00000 0.00000 0.00001 1.20339 D44 -0.90350 0.00000 0.00000 0.00001 0.00001 -0.90349 D45 -0.88603 -0.00000 0.00000 0.00000 0.00000 -0.88603 D46 -2.97007 -0.00000 0.00000 0.00000 0.00001 -2.97006 D47 1.20623 0.00000 0.00000 0.00001 0.00001 1.20624 D48 -3.06602 -0.00000 0.00000 0.00000 0.00001 -3.06602 D49 0.07036 -0.00000 0.00000 0.00001 0.00001 0.07038 D50 1.15479 -0.00000 0.00000 0.00001 0.00001 1.15480 D51 -1.99201 -0.00000 0.00000 0.00002 0.00002 -1.99200 D52 -0.96381 0.00000 0.00000 0.00001 0.00001 -0.96380 D53 2.17258 0.00000 0.00000 0.00002 0.00002 2.17260 D54 1.11838 -0.00000 0.00000 0.00000 0.00001 1.11839 D55 -0.98360 -0.00000 0.00000 0.00000 0.00001 -0.98360 D56 -3.07211 0.00000 0.00000 0.00000 0.00001 -3.07211 D57 -1.07084 0.00000 0.00000 0.00001 0.00001 -1.07083 D58 3.11037 0.00000 0.00000 0.00001 0.00001 3.11037 D59 1.02185 0.00000 0.00000 0.00001 0.00001 1.02186 D60 -3.12353 -0.00000 0.00000 0.00000 0.00000 -3.12352 D61 1.05768 -0.00000 0.00000 0.00000 0.00000 1.05768 D62 -1.03083 -0.00000 0.00000 0.00000 0.00000 -1.03083 D63 1.93032 -0.00000 0.00000 0.00000 0.00001 1.93033 D64 -1.21998 -0.00000 -0.00000 0.00001 0.00001 -1.21997 D65 -2.17245 0.00000 0.00000 0.00000 0.00001 -2.17245 D66 0.96043 0.00000 -0.00000 0.00001 0.00001 0.96044 D67 -0.10458 0.00000 0.00000 0.00001 0.00001 -0.10457 D68 3.02830 0.00000 -0.00000 0.00001 0.00001 3.02832 D69 -0.00324 0.00000 -0.00000 0.00001 0.00001 -0.00323 D70 3.13197 0.00000 0.00000 0.00001 0.00001 3.13197 D71 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D72 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D73 -3.13398 -0.00000 -0.00000 -0.00000 -0.00000 -3.13399 D74 0.01525 -0.00000 -0.00000 -0.00001 -0.00001 0.01525 D75 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13122 0.00000 -0.00000 0.00000 0.00000 -3.13122 D77 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D78 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D79 0.00299 -0.00000 -0.00000 -0.00000 -0.00000 0.00299 D80 -3.13697 -0.00000 -0.00000 -0.00000 -0.00000 -3.13697 D81 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D82 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D83 3.13442 -0.00000 0.00000 -0.00000 -0.00000 3.13442 D84 -0.00711 0.00000 0.00000 0.00000 0.00000 -0.00711 D85 0.00341 0.00000 -0.00000 0.00001 0.00001 0.00342 D86 -3.12311 0.00000 -0.00000 0.00001 0.00001 -3.12310 D87 3.13051 0.00000 0.00000 -0.00000 -0.00000 3.13050 D88 0.00399 -0.00000 -0.00000 -0.00000 -0.00000 0.00399 D89 -2.92819 0.00000 -0.00000 0.00005 0.00005 -2.92814 D90 0.21511 -0.00000 -0.00000 0.00004 0.00004 0.21515 D91 0.22841 0.00000 -0.00000 0.00006 0.00006 0.22847 D92 -2.91147 0.00000 -0.00000 0.00006 0.00005 -2.91142 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D95 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D96 3.14063 -0.00000 0.00000 -0.00000 0.00000 3.14063 D97 3.13973 0.00000 0.00000 0.00000 0.00001 3.13973 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13912 -0.00000 -0.00000 -0.00000 -0.00000 3.13912 D101 -3.13027 -0.00000 -0.00000 -0.00000 -0.00000 -3.13027 D102 0.02490 -0.00000 -0.00000 0.00000 0.00000 0.02490 D103 0.00963 0.00000 0.00000 0.00000 0.00000 0.00963 D104 -3.11839 0.00000 0.00000 0.00001 0.00001 -3.11839 D105 3.13231 0.00000 0.00000 0.00000 0.00000 3.13232 D106 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D107 -0.00762 -0.00000 -0.00000 -0.00000 -0.00000 -0.00762 D108 3.13607 -0.00000 -0.00000 -0.00000 -0.00000 3.13607 D109 -0.00514 -0.00000 -0.00000 -0.00000 -0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D111 3.12309 -0.00000 -0.00000 -0.00001 -0.00001 3.12308 D112 -0.01174 0.00000 -0.00000 -0.00000 -0.00000 -0.01174 D113 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D114 -3.13859 -0.00000 0.00000 -0.00000 0.00000 -3.13859 D115 3.14063 0.00000 -0.00000 0.00000 0.00000 3.14063 D116 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D117 -0.00146 0.00000 -0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 -0.00000 0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 0.00000 -0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 -0.00000 0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-9.928524D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758881 -1.708878 2.595365 2 9 0 -3.549897 -0.981888 1.771363 3 9 0 -6.992987 -0.952879 -1.393258 4 8 0 -0.814899 0.231177 -1.270374 5 7 0 -2.111720 2.017687 0.699423 6 7 0 1.553704 -1.055956 0.250849 7 7 0 -1.843982 2.724635 -0.423033 8 7 0 -3.651429 3.571124 0.626990 9 7 0 8.626121 1.001749 -1.667476 10 6 0 -1.512634 -0.224629 -0.138030 11 6 0 -0.879757 -1.584689 0.284823 12 6 0 -1.359979 0.815558 0.999484 13 6 0 -2.998403 -0.432630 -0.467549 14 6 0 -0.817422 -2.562703 -0.892877 15 6 0 0.487347 -1.413747 0.896256 16 6 0 -3.943224 -0.796325 0.490266 17 6 0 -3.470662 -0.255250 -1.767945 18 6 0 2.655980 -0.987365 1.076714 19 6 0 -5.286861 -0.977083 0.213088 20 6 0 -4.810299 -0.426546 -2.099261 21 6 0 -3.195467 2.528537 1.301662 22 6 0 2.413453 -1.305261 2.384418 23 6 0 -5.696589 -0.784495 -1.096935 24 6 0 3.950453 -0.574590 0.500784 25 6 0 -2.794191 3.643736 -0.420085 26 6 0 5.148899 -0.723961 1.209468 27 6 0 3.985162 -0.018183 -0.783526 28 6 0 6.353254 -0.318251 0.657513 29 6 0 5.184380 0.389002 -1.346560 30 6 0 6.374167 0.241668 -0.625168 31 6 0 7.619614 0.661834 -1.202073 32 1 0 -1.533291 -2.001991 1.055951 33 1 0 -0.304794 1.077901 1.097335 34 1 0 -1.724120 0.427682 1.949747 35 1 0 -0.155881 -2.177046 -1.669253 36 1 0 -1.812397 -2.713205 -1.318454 37 1 0 -0.436386 -3.529190 -0.554815 38 1 0 -1.006736 1.179312 -1.369377 39 1 0 -2.756424 0.018044 -2.534806 40 1 0 -5.984390 -1.255956 0.992392 41 1 0 -5.164717 -0.286450 -3.113098 42 1 0 -3.603682 2.118410 2.213970 43 1 0 3.097927 -1.312012 3.219591 44 1 0 -2.863418 4.390520 -1.197687 45 1 0 5.150324 -1.171934 2.196985 46 1 0 3.058050 0.092306 -1.333336 47 1 0 7.277067 -0.438553 1.211724 48 1 0 5.203450 0.821579 -2.340414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446691 0.000000 3 F 8.750549 4.676595 0.000000 4 O 4.602666 4.266604 6.291730 0.000000 5 N 5.071709 3.494976 6.085256 2.958626 0.000000 6 N 2.560235 5.325805 8.704002 3.095337 4.804564 7 N 5.961683 4.632908 6.401382 2.827425 1.353280 8 N 7.155680 4.695723 5.976121 4.775054 2.188405 9 N 9.349480 12.806867 15.743326 9.480734 11.042444 10 C 3.851522 2.893037 5.669235 1.405986 2.467430 11 C 2.835341 3.114935 6.370771 2.391697 3.829717 12 C 3.661855 2.936383 6.370507 2.406423 1.449229 13 C 5.012728 2.370350 4.133315 2.419269 2.855185 14 C 3.921936 4.130808 6.401525 2.819269 5.019024 15 C 1.745797 4.153511 7.836432 3.015942 4.309133 16 C 5.232015 1.352904 3.587929 3.733903 3.364047 17 C 6.248243 3.613998 3.610243 2.745408 3.619512 18 C 2.534929 6.244636 9.960147 4.363562 5.648332 19 C 6.539248 2.333514 2.343459 4.864052 4.391661 20 C 7.395922 4.108376 2.353634 4.133144 4.592302 21 C 5.938537 3.559399 5.814122 4.190506 1.340957 22 C 1.716104 6.003495 10.142787 5.112769 5.861603 23 C 7.494042 3.588090 1.340451 4.989245 4.891872 24 C 3.982462 7.618104 11.112577 5.147313 6.596157 25 C 7.097023 5.173967 6.301255 4.035611 2.088804 26 C 4.707763 8.720740 12.419822 6.529073 7.777748 27 C 4.968324 8.014568 11.034727 4.831127 6.596656 28 C 6.081622 9.987667 13.517787 7.443187 8.781466 29 C 6.286884 9.374880 12.251167 6.001838 7.750596 30 C 6.760761 10.282387 13.442385 7.217968 8.770351 31 C 8.192097 11.674807 14.702787 8.445776 10.007641 32 H 2.776647 2.370469 6.075158 3.303773 4.076702 33 H 3.337909 3.902274 7.420179 2.565774 2.075214 34 H 3.338713 2.313475 6.390821 3.351788 2.059529 35 H 4.386678 4.978513 6.951315 2.528428 5.199204 36 H 4.789376 3.945040 5.472007 3.109132 5.151967 37 H 3.829600 4.646914 7.094321 3.846513 5.928550 38 H 5.213274 4.582871 6.354684 0.972401 2.490742 39 H 6.454323 4.491387 4.493805 2.326743 3.856741 40 H 6.945961 2.570733 2.607768 5.835694 5.079384 41 H 8.348585 5.191266 2.597027 4.752314 5.400478 42 H 5.815973 3.132194 5.825144 4.845577 2.128367 43 H 2.453222 6.811748 11.101077 6.152352 6.676718 44 H 8.044311 6.176510 6.755997 4.637009 3.129603 45 H 4.442047 8.712698 12.664826 7.040964 8.071781 46 H 4.895419 7.379567 10.105412 3.875949 5.879262 47 H 6.783430 10.855024 14.514989 8.490539 9.718275 48 H 7.107694 9.837697 12.361184 6.141179 8.011429 6 7 8 9 10 6 N 0.000000 7 N 5.127501 0.000000 8 N 6.974580 2.255206 0.000000 9 N 7.611386 10.683634 12.751647 0.000000 10 C 3.200744 2.981472 4.423510 10.326546 0.000000 11 C 2.490471 4.472255 5.863587 10.043049 1.558557 12 C 3.542961 2.429484 3.603143 10.337773 1.548944 13 C 4.650410 3.361992 4.201726 11.773990 1.536021 14 C 3.033255 5.406527 6.925708 10.123528 2.553372 15 C 1.296797 4.929688 6.484667 8.868314 2.546305 16 C 5.508262 4.199772 4.379320 12.879338 2.574754 17 C 5.473656 3.651656 4.517691 12.162331 2.547829 18 C 1.379047 6.023110 7.795222 6.865110 4.408482 19 C 6.841124 5.095172 4.850994 14.178271 3.864487 20 C 6.813202 4.640983 4.975620 13.519018 3.842108 21 C 6.042137 2.199895 1.322903 12.284006 3.533350 22 C 2.313750 6.499816 7.978125 7.767714 4.790060 23 C 7.379496 5.254590 5.111361 14.444937 4.328791 24 C 2.457353 6.731553 8.659762 5.389626 5.511431 25 C 6.437504 1.321988 1.355173 11.788113 4.084874 26 C 3.735585 7.966070 9.809832 4.831765 6.814771 27 C 2.838819 6.452281 8.555127 4.833232 5.539408 28 C 4.872911 8.810302 10.734145 3.509116 7.906570 29 C 4.221543 7.463643 9.596474 3.510559 6.832794 30 C 5.068342 8.587430 10.637939 2.595270 7.915577 31 C 6.469702 9.717083 11.783287 1.159827 9.236663 32 H 3.327569 4.962350 5.977468 10.938609 2.141269 33 H 2.953625 2.718888 4.199684 9.349397 2.163698 34 H 3.978891 3.304610 3.917325 10.979133 2.197510 35 H 2.804696 5.331907 7.108660 9.339609 2.827960 36 H 4.066918 5.511160 6.830783 11.085367 2.770609 37 H 3.275125 6.411632 7.883377 10.192961 3.500307 38 H 3.765290 1.996139 4.086643 9.639104 1.934735 39 H 5.243144 3.552150 4.839666 11.457848 2.711170 40 H 7.577121 5.915362 5.373726 15.021291 4.726320 41 H 7.552845 5.227845 5.582041 13.926108 4.710899 42 H 6.366245 3.227667 2.152014 12.879465 3.923546 43 H 3.356132 7.347497 8.724701 7.732906 5.806315 44 H 7.160540 2.101073 2.149841 11.988076 4.924134 45 H 4.091035 8.424254 10.120886 5.633838 7.123530 46 H 2.468036 5.638061 7.807827 5.651739 4.735013 47 H 5.836210 9.791411 11.655532 3.490589 8.895304 48 H 4.853908 7.547468 9.735213 3.492848 7.144986 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526256 2.528753 0.000000 14 C 1.532115 3.909993 3.078116 0.000000 15 C 1.507329 2.897080 3.869497 2.494698 0.000000 16 C 3.169946 3.087170 1.393690 3.847573 4.491769 17 C 3.562871 3.641465 1.394819 3.623502 4.909777 18 C 3.672236 4.402775 5.887659 4.292493 2.217507 19 C 4.449371 4.387753 2.448823 4.869624 5.830855 20 C 4.740709 4.801015 2.438337 4.686321 6.165447 21 C 4.828571 2.528759 3.455062 6.032564 5.410090 22 C 3.915560 4.544746 6.179272 4.770784 2.436449 23 C 5.074588 5.075561 2.792873 5.197109 6.527620 24 C 4.939419 5.511978 7.017437 5.350468 3.585204 25 C 5.612342 3.474296 4.081754 6.530777 6.170850 26 C 6.159587 6.691764 8.323208 6.587702 4.722709 27 C 5.221374 5.696032 7.002985 5.436116 4.123588 28 C 7.352497 7.803617 9.419785 7.672019 5.972100 29 C 6.582600 6.965236 8.270773 6.703732 5.508380 30 C 7.535454 7.923753 9.398116 7.723672 6.301570 31 C 8.916110 9.246814 10.699517 9.037522 7.718825 32 H 1.093566 2.823438 2.632584 2.150535 2.110571 33 H 2.842559 1.091703 3.462095 4.180638 2.622257 34 H 2.744915 1.089058 2.864831 4.224337 3.064522 35 H 2.166402 4.186608 3.544998 1.090471 2.752854 36 H 2.171144 4.246138 2.707707 1.092585 3.447079 37 H 2.163945 4.705922 4.019980 1.092507 2.726534 38 H 3.223694 2.422520 2.716319 3.776979 3.753576 39 H 3.747125 3.882949 2.129603 3.621591 4.933990 40 H 5.163914 5.067188 3.424239 5.653264 6.474374 41 H 5.620692 5.709972 3.422457 5.386064 7.020794 42 H 4.985410 2.864716 3.750294 6.271249 5.563184 43 H 4.950675 5.415567 7.178688 5.814343 3.496194 44 H 6.468065 4.457381 4.879969 7.254401 7.021520 45 H 6.339448 6.911452 8.605118 6.862614 4.847032 46 H 4.575704 5.048180 6.140502 4.718300 3.721262 47 H 8.288941 8.730200 10.411785 8.629143 6.866645 48 H 7.048928 7.364344 8.505942 7.056885 6.141200 16 17 18 19 20 16 C 0.000000 17 C 2.369724 0.000000 18 C 6.627964 6.794396 0.000000 19 C 1.383785 2.782824 7.989661 0.000000 20 C 2.755759 1.390590 8.133060 2.424286 0.000000 21 C 3.503171 4.153034 6.830198 4.224724 4.786071 22 C 6.652381 7.277874 1.367467 8.007323 8.547405 23 C 2.365088 2.384346 8.633152 1.386048 1.385025 24 C 7.896797 7.766727 1.475716 9.250553 9.139635 25 C 4.675805 4.180482 7.306975 5.288315 4.842677 26 C 9.120811 9.131347 2.510309 10.486273 10.498656 27 C 8.067673 7.524267 2.483250 9.374601 8.902700 28 C 10.308928 10.119098 3.780646 11.667213 11.499411 29 C 9.385738 8.689210 3.762905 10.674529 10.056107 30 C 10.429294 9.923382 4.269876 11.754471 11.300962 31 C 11.776649 11.142507 5.705295 13.086857 12.509686 32 H 2.753435 3.844332 4.310440 3.981223 4.814163 33 H 4.137563 4.473236 3.609977 5.461304 5.725484 34 H 2.924499 4.163897 4.685064 4.205053 5.162235 35 H 4.573170 3.832859 4.106366 5.595541 4.991269 36 H 3.389148 2.998904 5.355534 4.175122 3.850440 37 H 4.567129 4.625710 4.322671 5.534441 5.580577 38 H 3.998047 2.878846 4.908497 5.047148 4.192685 39 H 3.350038 1.083006 6.583923 3.865787 2.146104 40 H 2.151686 3.865191 8.644955 1.082420 3.409506 41 H 3.838783 2.163385 8.899950 3.399325 1.083100 42 H 3.403251 4.637628 7.079728 4.051999 5.151377 43 H 7.569211 8.314964 2.211930 8.913805 9.571535 44 H 5.560443 4.719865 8.034818 6.055949 5.273264 45 H 9.259944 9.533224 2.740588 10.625847 10.873240 46 H 7.289240 6.552385 2.671272 8.554096 7.922548 47 H 11.249152 11.154626 4.655520 12.615053 12.532644 48 H 9.710407 8.759423 4.630189 10.945418 10.094114 21 22 23 24 25 21 C 0.000000 22 C 6.879706 0.000000 23 C 4.794274 8.841030 0.000000 24 C 7.831664 2.538568 9.780704 0.000000 25 C 2.090241 7.712158 5.337721 8.008277 0.000000 26 C 8.956321 3.033329 11.088182 1.400292 9.210044 27 C 7.899065 3.763338 9.717086 1.400088 7.713714 28 C 9.984849 4.413437 12.185819 2.421514 10.026681 29 C 9.045027 4.946591 10.946912 2.421521 8.666559 30 C 10.025983 5.209400 12.123478 2.794358 9.781356 31 C 11.256964 6.620913 13.394931 4.229800 10.860506 32 H 4.832068 4.222209 4.842547 5.693604 5.970158 33 H 3.240691 3.837306 6.111857 4.603664 3.883706 34 H 2.645461 4.506833 5.150937 5.941786 4.135718 35 H 6.340972 4.877883 5.741619 4.913136 6.511729 36 H 6.021109 5.792355 4.342343 6.410440 6.494744 37 H 6.910506 4.659027 5.957935 5.393357 7.551707 38 H 3.707479 5.653475 5.091707 5.580985 3.188972 39 H 4.605846 7.257930 3.369883 7.385677 4.197513 40 H 4.711276 8.512576 2.161110 9.970308 6.014935 41 H 5.593944 9.417501 2.143793 9.809663 5.321473 42 H 1.080347 6.925062 4.875367 8.200744 3.149626 43 H 7.618076 1.079845 9.810922 2.943213 8.516088 44 H 3.134324 8.550952 5.900660 8.600346 1.080344 45 H 9.173184 2.746519 11.342642 2.161853 9.651686 46 H 7.210056 4.023729 8.801611 2.145956 6.906186 47 H 10.885112 5.077512 13.182007 3.404453 10.989000 48 H 9.312370 5.884859 11.087676 3.404658 8.695660 26 27 28 29 30 26 C 0.000000 27 C 2.413386 0.000000 28 C 1.385542 2.788278 0.000000 29 C 2.788050 1.385976 2.425445 0.000000 30 C 2.408238 2.408307 1.399721 1.399180 0.000000 31 C 3.720267 3.721135 2.454036 2.454725 1.435443 32 H 6.805042 6.145933 8.074115 7.524361 8.389759 33 H 5.744741 4.810693 6.817059 6.047994 6.948008 34 H 7.008045 6.345509 8.214029 7.654705 8.499826 35 H 6.207994 4.753256 7.158058 5.933559 7.041435 36 H 7.668581 6.415683 8.736024 7.653716 8.731079 37 H 6.494414 5.650625 7.607830 6.897253 7.785111 38 H 6.940081 5.166842 7.779488 6.241396 7.477349 39 H 8.778627 6.965435 9.658687 8.037780 9.330831 40 H 11.148106 10.201860 12.377759 11.529007 12.553617 41 H 11.191366 9.445590 12.119496 10.520490 11.815860 42 H 9.257201 8.434486 10.368243 9.638374 10.542311 43 H 2.931362 4.299549 4.260160 5.300610 5.284869 44 H 9.805587 8.155442 10.514815 8.988958 10.142668 45 H 1.084376 3.401792 2.132086 3.872259 3.385353 46 H 3.391724 1.083530 3.871745 2.146971 3.394177 47 H 2.147221 3.872256 1.083998 3.407198 2.156873 48 H 3.872122 2.147865 3.407173 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261757 3.316120 0.000000 34 H 9.863780 2.595881 1.778730 0.000000 35 H 8.290707 3.058536 4.274444 4.726642 0.000000 36 H 10.018346 2.494299 4.741455 4.533664 1.776112 37 H 9.103997 2.475905 4.896143 4.856741 1.774528 38 H 8.643476 4.034869 2.566647 3.477956 3.475488 39 H 10.481069 4.297689 4.508463 4.620029 3.511471 40 H 13.912675 4.513634 6.141312 4.679857 6.473352 41 H 12.961110 5.788895 6.573284 6.162799 5.545041 42 H 11.821731 4.754495 3.634858 2.541874 6.739265 43 H 6.625166 5.158061 4.668423 5.281210 5.936022 44 H 11.126413 6.907410 4.773586 5.187333 7.119414 45 H 4.584070 6.830934 6.002441 7.062427 6.641826 46 H 4.598854 5.583474 4.264772 5.810358 3.948690 47 H 2.674810 8.949358 7.732873 9.072839 8.159111 48 H 2.675666 8.055527 6.498044 8.157933 6.177753 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975346 4.812360 0.000000 39 H 3.135351 4.678228 2.401703 0.000000 40 H 4.986894 6.192076 6.023747 4.948128 0.000000 41 H 4.510869 6.278319 4.741079 2.495398 4.297308 42 H 6.247497 7.042252 4.523982 5.261202 4.306549 43 H 6.831434 5.626135 6.641806 8.315983 9.351580 44 H 7.182071 8.308164 3.713301 4.573607 6.813193 45 H 7.950680 6.658858 7.493776 9.290993 11.199998 46 H 5.620709 5.092387 4.207774 5.937773 9.433586 47 H 9.705369 8.495296 8.826151 10.719884 13.288434 48 H 7.922197 7.343385 6.295815 8.002690 11.857129 41 42 43 44 45 41 H 0.000000 42 H 6.049615 0.000000 43 H 10.460690 7.595435 0.000000 44 H 5.553272 4.165318 9.357823 0.000000 45 H 11.635340 9.351965 2.297319 10.328831 0.000000 46 H 8.421693 7.814547 4.764750 7.318253 4.294075 47 H 13.172896 11.221998 4.718015 11.487151 2.455936 48 H 10.455795 9.999488 6.316573 8.894803 4.956300 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301802 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833367 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6004566494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5583178326 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3470 3240. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000708 -0.000002578 -0.000001467 2 9 0.000000557 -0.000001931 -0.000000051 3 9 -0.000000086 0.000001651 0.000000157 4 8 -0.000000472 0.000002074 0.000000984 5 7 0.000000037 0.000000253 0.000002176 6 7 -0.000000573 -0.000000459 -0.000001316 7 7 -0.000000408 -0.000000174 0.000002908 8 7 -0.000000476 -0.000001556 0.000004620 9 7 -0.000000205 0.000001610 -0.000000157 10 6 -0.000000268 0.000000131 -0.000000417 11 6 0.000000210 -0.000000671 -0.000001800 12 6 0.000000105 -0.000001238 0.000001286 13 6 0.000000208 0.000000525 0.000001114 14 6 -0.000000237 0.000001267 -0.000001940 15 6 0.000000174 -0.000001135 -0.000002151 16 6 0.000000211 -0.000000304 -0.000001276 17 6 -0.000000248 0.000001949 0.000000305 18 6 0.000000995 -0.000000720 -0.000000793 19 6 -0.000000271 -0.000000231 -0.000000284 20 6 -0.000000121 0.000002299 0.000000330 21 6 -0.000000225 -0.000001055 0.000004036 22 6 0.000000100 -0.000002930 -0.000002188 23 6 -0.000000486 0.000000884 0.000000476 24 6 -0.000000092 -0.000000760 -0.000001334 25 6 0.000001641 0.000000580 0.000004369 26 6 -0.000000484 -0.000001465 -0.000001584 27 6 -0.000000121 0.000000485 0.000000337 28 6 0.000000555 -0.000000434 -0.000001913 29 6 -0.000000071 0.000001539 -0.000000621 30 6 -0.000000288 0.000000247 -0.000000082 31 6 0.000000167 0.000001422 -0.000000556 32 1 -0.000000200 -0.000001153 -0.000001729 33 1 0.000000210 -0.000001213 0.000001093 34 1 0.000000391 -0.000002000 0.000000865 35 1 -0.000000320 0.000001780 -0.000002240 36 1 -0.000000302 0.000001301 -0.000002651 37 1 0.000000008 0.000000511 -0.000003699 38 1 -0.000000025 0.000001369 0.000001441 39 1 -0.000000639 0.000002719 0.000000417 40 1 0.000000178 -0.000000976 -0.000000402 41 1 -0.000000397 0.000003391 0.000000672 42 1 0.000000531 -0.000002690 0.000003011 43 1 0.000000460 -0.000003627 -0.000001742 44 1 -0.000000258 0.000001314 0.000005244 45 1 0.000000316 -0.000002387 -0.000001921 46 1 -0.000000359 0.000001387 -0.000000320 47 1 0.000000125 -0.000001347 -0.000001567 48 1 -0.000000256 0.000002346 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005244 RMS 0.000001493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000966 RMS 0.000000217 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -6.46D-11 DEPred=-9.93D-11 R= 6.50D-01 Trust test= 6.50D-01 RLast= 1.40D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00181 0.00315 0.00352 0.00500 0.00554 Eigenvalues --- 0.00733 0.00963 0.01202 0.01344 0.01510 Eigenvalues --- 0.01692 0.01814 0.01900 0.02087 0.02100 Eigenvalues --- 0.02152 0.02160 0.02171 0.02190 0.02196 Eigenvalues --- 0.02206 0.02213 0.02217 0.02219 0.02248 Eigenvalues --- 0.02254 0.02276 0.02285 0.02299 0.02451 Eigenvalues --- 0.02476 0.02497 0.02531 0.02844 0.03885 Eigenvalues --- 0.04887 0.05086 0.05313 0.05597 0.05619 Eigenvalues --- 0.05696 0.05850 0.06311 0.06483 0.06816 Eigenvalues --- 0.07684 0.08223 0.08327 0.09315 0.12641 Eigenvalues --- 0.14840 0.15162 0.15616 0.15916 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16014 Eigenvalues --- 0.16037 0.16113 0.16137 0.16392 0.17256 Eigenvalues --- 0.17519 0.19268 0.19711 0.21949 0.22279 Eigenvalues --- 0.22711 0.23093 0.23353 0.23854 0.24078 Eigenvalues --- 0.24185 0.24781 0.24850 0.24987 0.25042 Eigenvalues --- 0.25202 0.25536 0.25893 0.26428 0.27563 Eigenvalues --- 0.28088 0.28940 0.29581 0.30673 0.31586 Eigenvalues --- 0.32423 0.32842 0.33890 0.34514 0.34545 Eigenvalues --- 0.34636 0.34674 0.34719 0.34898 0.35177 Eigenvalues --- 0.35429 0.35495 0.35508 0.35594 0.35657 Eigenvalues --- 0.35686 0.35803 0.35994 0.36062 0.36190 Eigenvalues --- 0.36675 0.40481 0.41887 0.42033 0.42650 Eigenvalues --- 0.43105 0.43490 0.44802 0.45751 0.46666 Eigenvalues --- 0.46821 0.47082 0.47449 0.47714 0.47843 Eigenvalues --- 0.48130 0.49428 0.49762 0.51003 0.51931 Eigenvalues --- 0.53297 0.53835 0.54685 0.56321 0.62423 Eigenvalues --- 0.64719 0.65243 1.28491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.72543157D-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= 1.81071240D-03 Quartic linear search produced a step of -0.23793. Iteration 1 RMS(Cart)= 0.00003595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 -0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53309 -0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49820 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 -0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 -0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 0.00000 -0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62784 -0.00000 -0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 -0.00000 0.00000 0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 0.00000 -0.00000 2.04548 R36 2.61732 0.00000 -0.00000 0.00000 0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 -0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 0.00000 0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R43 2.61829 0.00000 -0.00000 0.00000 0.00000 2.61830 R44 2.04917 0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 -0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 -0.00000 0.00000 0.00000 2.64407 R50 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71259 0.00000 0.00000 -0.00000 -0.00000 2.71259 A1 1.56136 0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 0.00000 0.00000 -0.00000 0.00000 1.87569 A3 2.09721 -0.00000 -0.00000 0.00000 -0.00000 2.09721 A4 1.91069 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 -0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 0.00000 0.00000 -0.00000 0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 0.00000 -0.00000 1.79173 A8 1.79082 0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 -0.00000 -0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 -0.00000 0.00000 0.00000 1.92177 A15 1.94444 0.00000 -0.00000 0.00000 0.00000 1.94445 A16 1.95992 0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 -0.00000 -0.00000 0.00000 0.00000 1.89944 A20 1.87471 0.00000 -0.00000 0.00000 0.00000 1.87472 A21 1.93250 -0.00000 -0.00000 -0.00000 -0.00000 1.93250 A22 1.89715 0.00000 -0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 0.00000 -0.00000 0.00000 0.00000 1.87827 A24 1.89912 0.00000 0.00000 -0.00000 -0.00000 1.89912 A25 1.94836 0.00000 -0.00000 0.00000 0.00000 1.94836 A26 1.90769 -0.00000 0.00000 -0.00000 0.00000 1.90769 A27 2.14558 0.00000 -0.00000 0.00000 0.00000 2.14558 A28 2.10632 0.00000 0.00000 0.00000 0.00000 2.10632 A29 2.03128 -0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 -0.00000 -0.00000 0.00000 0.00000 1.92431 A31 1.92868 0.00000 -0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 -0.00000 -0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 -0.00000 0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 -0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 -0.00000 0.00000 -0.00000 1.98573 A37 2.11377 0.00000 -0.00000 0.00000 0.00000 2.11377 A38 2.18366 0.00000 0.00000 -0.00000 -0.00000 2.18365 A39 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 2.04210 0.00000 -0.00000 0.00000 0.00000 2.04210 A41 2.15878 0.00000 -0.00000 0.00000 0.00000 2.15878 A42 2.13251 -0.00000 -0.00000 0.00000 0.00000 2.13251 A43 2.05890 0.00000 -0.00000 0.00000 0.00000 2.05890 A44 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A45 2.00355 -0.00000 -0.00000 -0.00000 -0.00000 2.00355 A46 2.07296 -0.00000 -0.00000 -0.00000 -0.00000 2.07296 A47 2.20659 0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04677 -0.00000 -0.00000 0.00000 -0.00000 2.04677 A49 2.11199 0.00000 -0.00000 0.00000 0.00000 2.11199 A50 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A51 2.06675 0.00000 -0.00000 0.00000 0.00000 2.06675 A52 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A53 2.09606 -0.00000 -0.00000 0.00000 -0.00000 2.09606 A54 1.92810 -0.00000 -0.00000 0.00000 -0.00000 1.92810 A55 2.14125 -0.00000 0.00000 -0.00000 -0.00000 2.14125 A56 2.21382 0.00000 -0.00000 0.00000 0.00000 2.21382 A57 1.92114 0.00000 -0.00000 0.00000 0.00000 1.92114 A58 2.11133 -0.00000 -0.00000 -0.00000 -0.00000 2.11133 A59 2.25062 0.00000 0.00000 0.00000 0.00000 2.25062 A60 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 A61 2.08445 0.00000 -0.00000 0.00000 0.00000 2.08445 A62 2.13027 -0.00000 0.00000 -0.00000 -0.00000 2.13027 A63 2.12162 0.00000 -0.00000 0.00000 0.00000 2.12162 A64 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A65 2.07764 -0.00000 -0.00000 -0.00000 -0.00000 2.07764 A66 2.00330 0.00000 0.00000 0.00000 0.00000 2.00330 A67 2.12355 0.00000 0.00000 -0.00000 0.00000 2.12355 A68 2.15632 -0.00000 -0.00000 -0.00000 -0.00000 2.15632 A69 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10143 -0.00000 0.00000 0.00000 0.00000 2.10143 A71 2.07443 -0.00000 -0.00000 -0.00000 -0.00000 2.07443 A72 2.10697 0.00000 -0.00000 0.00000 0.00000 2.10697 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.09931 -0.00000 -0.00000 -0.00000 -0.00000 2.09931 A75 2.08884 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00087 D117 -0.00146 0.00000 -0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 -0.00000 0.00000 0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 -0.00000 -0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 -0.00000 -0.00000 0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.643296D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758881 -1.708869 2.595365 2 9 0 -3.549900 -0.981893 1.771354 3 9 0 -6.992976 -0.952891 -1.393284 4 8 0 -0.814894 0.231204 -1.270360 5 7 0 -2.111731 2.017689 0.699448 6 7 0 1.553706 -1.055948 0.250849 7 7 0 -1.843995 2.724647 -0.423002 8 7 0 -3.651461 3.571104 0.627015 9 7 0 8.626130 1.001707 -1.667498 10 6 0 -1.512633 -0.224614 -0.138024 11 6 0 -0.879756 -1.584677 0.284821 12 6 0 -1.359984 0.815562 0.999500 13 6 0 -2.998400 -0.432618 -0.467552 14 6 0 -0.817419 -2.562686 -0.892883 15 6 0 0.487348 -1.413739 0.896254 16 6 0 -3.943223 -0.796325 0.490256 17 6 0 -3.470653 -0.255235 -1.767948 18 6 0 2.655982 -0.987361 1.076714 19 6 0 -5.286857 -0.977092 0.213071 20 6 0 -4.810288 -0.426538 -2.099272 21 6 0 -3.195489 2.528520 1.301684 22 6 0 2.413455 -1.305263 2.384417 23 6 0 -5.696581 -0.784499 -1.096954 24 6 0 3.950456 -0.574591 0.500782 25 6 0 -2.794212 3.643739 -0.420051 26 6 0 5.148896 -0.723908 1.209488 27 6 0 3.985173 -0.018245 -0.783553 28 6 0 6.353253 -0.318208 0.657527 29 6 0 5.184392 0.388930 -1.346594 30 6 0 6.374172 0.241648 -0.625181 31 6 0 7.619620 0.661803 -1.202092 32 1 0 -1.533293 -2.001981 1.055946 33 1 0 -0.304800 1.077911 1.097351 34 1 0 -1.724120 0.427677 1.949761 35 1 0 -0.155885 -2.177021 -1.669261 36 1 0 -1.812395 -2.713194 -1.318456 37 1 0 -0.436374 -3.529171 -0.554826 38 1 0 -1.006732 1.179340 -1.369355 39 1 0 -2.756416 0.018069 -2.534806 40 1 0 -5.984389 -1.255974 0.992370 41 1 0 -5.164701 -0.286439 -3.113111 42 1 0 -3.603704 2.118376 2.213984 43 1 0 3.097929 -1.312023 3.219590 44 1 0 -2.863443 4.390527 -1.197648 45 1 0 5.150317 -1.171829 2.197029 46 1 0 3.058066 0.092204 -1.333380 47 1 0 7.277060 -0.438467 1.211756 48 1 0 5.203467 0.821458 -2.340469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446694 0.000000 3 F 8.750549 4.676595 0.000000 4 O 4.602661 4.266602 6.291732 0.000000 5 N 5.071701 3.494969 6.085262 2.958624 0.000000 6 N 2.560236 5.325806 8.703997 3.095335 4.804571 7 N 5.961675 4.632899 6.401385 2.827423 1.353280 8 N 7.155672 4.695702 5.976107 4.775048 2.188405 9 N 9.349482 12.806876 15.743319 9.480734 11.042477 10 C 3.851520 2.893036 5.669235 1.405986 2.467428 11 C 2.835343 3.114931 6.370765 2.391698 3.829715 12 C 3.661848 2.936382 6.370513 2.406421 1.449229 13 C 5.012728 2.370349 4.133316 2.419269 2.855183 14 C 3.921939 4.130801 6.401511 2.819276 5.019023 15 C 1.745798 4.153512 7.836428 3.015940 4.309134 16 C 5.232017 1.352904 3.587928 3.733903 3.364045 17 C 6.248242 3.613997 3.610243 2.745410 3.619516 18 C 2.534929 6.244640 9.960144 4.363558 5.648340 19 C 6.539249 2.333515 2.343459 4.864053 4.391663 20 C 7.395921 4.108375 2.353634 4.133146 4.592308 21 C 5.938529 3.559381 5.814118 4.190501 1.340958 22 C 1.716103 6.003500 10.142787 5.112765 5.861607 23 C 7.494042 3.588090 1.340450 4.989248 4.891877 24 C 3.982463 7.618109 11.112574 5.147311 6.596172 25 C 7.097015 5.173953 6.301254 4.035607 2.088803 26 C 4.707763 8.720740 12.419819 6.529064 7.777738 27 C 4.968326 8.014580 11.034722 4.831133 6.596708 28 C 6.081624 9.987668 13.517783 7.443180 8.781464 29 C 6.286887 9.374892 12.251161 6.001842 7.750648 30 C 6.760764 10.282395 13.442379 7.217966 8.770377 31 C 8.192100 11.674815 14.702780 8.445774 10.007671 32 H 2.776650 2.370462 6.075151 3.303773 4.076693 33 H 3.337905 3.902275 7.420183 2.565768 2.075213 34 H 3.338702 2.313479 6.390833 3.351787 2.059530 35 H 4.386684 4.978503 6.951292 2.528431 5.199202 36 H 4.789376 3.945028 5.471990 3.109149 5.151970 37 H 3.829600 4.646911 7.094312 3.846517 5.928548 38 H 5.213266 4.582869 6.354691 0.972400 2.490742 39 H 6.454323 4.491387 4.493804 2.326748 3.856747 40 H 6.945963 2.570734 2.607767 5.835694 5.079385 41 H 8.348583 5.191265 2.597027 4.752316 5.400485 42 H 5.815962 3.132169 5.825136 4.845569 2.128366 43 H 2.453219 6.811754 11.101078 6.152348 6.676724 44 H 8.044304 6.176496 6.755992 4.637004 3.129602 45 H 4.442048 8.712694 12.664826 7.040953 8.071747 46 H 4.895421 7.379585 10.105407 3.875965 5.879343 47 H 6.783431 10.855023 14.514984 8.490528 9.718258 48 H 7.107697 9.837713 12.361177 6.141189 8.011503 6 7 8 9 10 6 N 0.000000 7 N 5.127508 0.000000 8 N 6.974588 2.255207 0.000000 9 N 7.611385 10.683670 12.751699 0.000000 10 C 3.200745 2.981469 4.423500 10.326551 0.000000 11 C 2.490470 4.472252 5.863576 10.043047 1.558557 12 C 3.542967 2.429482 3.603141 10.337795 1.548945 13 C 4.650409 3.361987 4.201709 11.773991 1.536020 14 C 3.033252 5.406527 6.925696 10.123515 2.553373 15 C 1.296797 4.929689 6.484666 8.868313 2.546305 16 C 5.508261 4.199767 4.379300 12.879342 2.574754 17 C 5.473652 3.651656 4.517678 12.162325 2.547830 18 C 1.379047 6.023118 7.795235 6.865111 4.408483 19 C 6.841122 5.095170 4.850975 14.178272 3.864487 20 C 6.813196 4.640985 4.975607 13.519010 3.842109 21 C 6.042144 2.199896 1.322903 12.284050 3.533343 22 C 2.313750 6.499819 7.978134 7.767719 4.790060 23 C 7.379492 5.254592 5.111347 14.444933 4.328792 24 C 2.457353 6.731568 8.659785 5.389627 5.511433 25 C 6.437511 1.321988 1.355174 11.788159 4.084868 26 C 3.735590 7.966058 9.809827 4.831765 6.814767 27 C 2.838811 6.452337 8.555192 4.833233 5.539419 28 C 4.872915 8.810300 10.734150 3.509115 7.906568 29 C 4.221537 7.463700 9.596544 3.510561 6.832804 30 C 5.068341 8.587458 10.637979 2.595270 7.915580 31 C 6.469700 9.717115 11.783333 1.159827 9.236667 32 H 3.327570 4.962342 5.977449 10.938609 2.141267 33 H 2.953635 2.718885 4.199687 9.349423 2.163697 34 H 3.978892 3.304610 3.917325 10.979151 2.197512 35 H 2.804698 5.331906 7.108648 9.339599 2.827957 36 H 4.066918 5.511166 6.830771 11.085357 2.770615 37 H 3.275113 6.411631 7.883365 10.192933 3.500307 38 H 3.765290 1.996138 4.086640 9.639111 1.934735 39 H 5.243141 3.552153 4.839657 11.457841 2.711172 40 H 7.577119 5.915360 5.373706 15.021294 4.726320 41 H 7.552838 5.227850 5.582031 13.926096 4.710899 42 H 6.366247 3.227667 2.152016 12.879507 3.923535 43 H 3.356132 7.347502 8.724715 7.732916 5.806316 44 H 7.160547 2.101073 2.149842 11.988126 4.924127 45 H 4.091045 8.424220 10.120852 5.633835 7.123523 46 H 2.468022 5.638151 7.807922 5.651740 4.735032 47 H 5.836215 9.791392 11.655520 3.490587 8.895298 48 H 4.853899 7.547551 9.735311 3.492850 7.145000 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526254 2.528755 0.000000 14 C 1.532115 3.909993 3.078112 0.000000 15 C 1.507329 2.897081 3.869496 2.494696 0.000000 16 C 3.169942 3.087172 1.393689 3.847564 4.491769 17 C 3.562868 3.641470 1.394819 3.623496 4.909774 18 C 3.672237 4.402781 5.887660 4.292491 2.217508 19 C 4.449365 4.387757 2.448823 4.869612 5.830853 20 C 4.740704 4.801021 2.438337 4.686310 6.165443 21 C 4.828562 2.528758 3.455050 6.032554 5.410089 22 C 3.915560 4.544748 6.179272 4.770782 2.436449 23 C 5.074583 5.075567 2.792874 5.197096 6.527618 24 C 4.939419 5.511988 7.017437 5.350463 3.585204 25 C 5.612336 3.474294 4.081744 6.530773 6.170849 26 C 6.159592 6.691755 8.323205 6.587715 4.722713 27 C 5.221366 5.696070 7.002989 5.436086 4.123584 28 C 7.352501 7.803614 9.419782 7.672027 5.972104 29 C 6.582592 6.965272 8.270776 6.703703 5.508376 30 C 7.535452 7.923770 9.398116 7.723661 6.301569 31 C 8.916107 9.246834 10.699517 9.037509 7.718824 32 H 1.093566 2.823432 2.632581 2.150535 2.110573 33 H 2.842560 1.091703 3.462094 4.180640 2.622261 34 H 2.744912 1.089058 2.864837 4.224334 3.064519 35 H 2.166402 4.186608 3.544987 1.090471 2.752856 36 H 2.171144 4.246141 2.707706 1.092585 3.447078 37 H 2.163944 4.705921 4.019979 1.092507 2.726527 38 H 3.223695 2.422518 2.716321 3.776986 3.753574 39 H 3.747125 3.882954 2.129605 3.621590 4.933989 40 H 5.163909 5.067192 3.424239 5.653251 6.474373 41 H 5.620687 5.709978 3.422457 5.386054 7.020789 42 H 4.985395 2.864712 3.750279 6.271232 5.563178 43 H 4.950675 5.415570 7.178690 5.814339 3.496193 44 H 6.468059 4.457379 4.879957 7.254397 7.021519 45 H 6.339460 6.911426 8.605115 6.862646 4.847042 46 H 4.575690 5.048241 6.140511 4.718248 3.721253 47 H 8.288947 8.730187 10.411781 8.629160 6.866650 48 H 7.048917 7.364395 8.505948 7.056841 6.141194 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627966 6.794393 0.000000 19 C 1.383785 2.782824 7.989661 0.000000 20 C 2.755758 1.390590 8.133057 2.424285 0.000000 21 C 3.503158 4.153028 6.830208 4.224714 4.786067 22 C 6.652384 7.277872 1.367467 8.007325 8.547402 23 C 2.365087 2.384346 8.633151 1.386048 1.385025 24 C 7.896800 7.766723 1.475716 9.250554 9.139630 25 C 4.675794 4.180478 7.306984 5.288308 4.842675 26 C 9.120810 9.131343 2.510310 10.486272 10.498651 27 C 8.067680 7.524264 2.483250 9.374604 8.902694 28 C 10.308928 10.119092 3.780647 11.667212 11.499405 29 C 9.385744 8.689206 3.762905 10.674532 10.056100 30 C 10.429297 9.923376 4.269877 11.754471 11.300954 31 C 11.776651 11.142501 5.705296 13.086857 12.509678 32 H 2.753429 3.844329 4.310442 3.981216 4.814159 33 H 4.137565 4.473236 3.609987 5.461308 5.725486 34 H 2.924508 4.163905 4.685066 4.205064 5.162246 35 H 4.573156 3.832843 4.106370 5.595523 4.991249 36 H 3.389137 2.998905 5.355534 4.175106 3.850433 37 H 4.567125 4.625708 4.322660 5.534434 5.580571 38 H 3.998048 2.878852 4.908495 5.047152 4.192692 39 H 3.350038 1.083006 6.583921 3.865787 2.146103 40 H 2.151686 3.865191 8.644957 1.082420 3.409506 41 H 3.838782 2.163385 8.899945 3.399325 1.083100 42 H 3.403233 4.637619 7.079736 4.051984 5.151369 43 H 7.569215 8.314963 2.211931 8.913808 9.571535 44 H 5.560430 4.719857 8.034828 6.055939 5.273258 45 H 9.259943 9.533221 2.740590 10.625846 10.873238 46 H 7.289251 6.552384 2.671270 8.554101 7.922542 47 H 11.249149 11.154620 4.655521 12.615050 12.532638 48 H 9.710415 8.759419 4.630188 10.945422 10.094105 21 22 23 24 25 21 C 0.000000 22 C 6.879713 0.000000 23 C 4.794269 8.841030 0.000000 24 C 7.831684 2.538569 9.780702 0.000000 25 C 2.090241 7.712163 5.337718 8.008295 0.000000 26 C 8.956314 3.033327 11.088179 1.400293 9.210034 27 C 7.899122 3.763343 9.717084 1.400087 7.713775 28 C 9.984852 4.413438 12.185816 2.421515 10.026680 29 C 9.045088 4.946597 10.946909 2.421522 8.666625 30 C 10.026016 5.209404 12.123474 2.794359 9.781389 31 C 11.257003 6.620917 13.394926 4.229801 10.860545 32 H 4.832051 4.222211 4.842541 5.693606 5.970145 33 H 3.240695 3.837312 6.111861 4.603679 3.883704 34 H 2.645462 4.506832 5.150949 5.941792 4.135718 35 H 6.340963 4.877886 5.741599 4.913136 6.511723 36 H 6.021100 5.792353 4.342329 6.410437 6.494744 37 H 6.910496 4.659017 5.957927 5.393341 7.551702 38 H 3.707478 5.653471 5.091714 5.580985 3.188970 39 H 4.605844 7.257928 3.369882 7.385673 4.197511 40 H 4.711266 8.512579 2.161109 9.970310 6.014926 41 H 5.593943 9.417498 2.143793 9.809656 5.321474 42 H 1.080347 6.925067 4.875358 8.200760 3.149627 43 H 7.618086 1.079845 9.810924 2.943217 8.516096 44 H 3.134324 8.550957 5.900653 8.600366 1.080344 45 H 9.173151 2.746512 11.342642 2.161853 9.651650 46 H 7.210141 4.023736 8.801610 2.145956 6.906282 47 H 10.885099 5.077511 13.182004 3.404454 10.988982 48 H 9.312454 5.884866 11.087672 3.404658 8.695755 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385542 2.788278 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720267 3.721135 2.454035 2.454726 1.435443 32 H 6.805049 6.145928 8.074121 7.524356 8.389759 33 H 5.744730 4.810741 6.817056 6.048039 6.948030 34 H 7.008032 6.345541 8.214023 7.654737 8.499840 35 H 6.208014 4.753226 7.158073 5.933530 7.041428 36 H 7.668595 6.415659 8.736033 7.653692 8.731072 37 H 6.494425 5.650575 7.607833 6.897204 7.785086 38 H 6.940068 5.166864 7.779478 6.241416 7.477353 39 H 8.778623 6.965431 9.658682 8.037774 9.330824 40 H 11.148106 10.201865 12.377759 11.529012 12.553620 41 H 11.191360 9.445579 12.119488 10.520477 11.815848 42 H 9.257192 8.434539 10.368244 9.638430 10.542342 43 H 2.931358 4.299561 4.260161 5.300623 5.284878 44 H 9.805577 8.155507 10.514816 8.989027 10.142705 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391724 1.083529 3.871744 2.146971 3.394177 47 H 2.147221 3.872256 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407173 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796443 0.000000 33 H 8.261780 3.316118 0.000000 34 H 9.863796 2.595872 1.778730 0.000000 35 H 8.290697 3.058536 4.274447 4.726640 0.000000 36 H 10.018336 2.494295 4.741460 4.533663 1.776112 37 H 9.103970 2.475910 4.896142 4.856736 1.774528 38 H 8.643481 4.034867 2.566639 3.477955 3.475491 39 H 10.481061 4.297689 4.508464 4.620038 3.511459 40 H 13.912677 4.513627 6.141317 4.679868 6.473335 41 H 12.961097 5.788890 6.573285 6.162810 5.545019 42 H 11.821768 4.754471 3.634860 2.541872 6.739249 43 H 6.625176 5.158063 4.668431 5.281210 5.936025 44 H 11.126456 6.907398 4.773584 5.187333 7.119408 45 H 4.584069 6.830948 6.002409 7.062396 6.641866 46 H 4.598854 5.583463 4.264848 5.810409 3.948630 47 H 2.674809 8.949367 7.732857 9.072822 8.159136 48 H 2.675666 8.055518 6.498106 8.157978 6.177706 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975363 4.812363 0.000000 39 H 3.135360 4.678229 2.401712 0.000000 40 H 4.986876 6.192068 6.023750 4.948128 0.000000 41 H 4.510863 6.278313 4.741087 2.495396 4.297308 42 H 6.247478 7.042235 4.523977 5.261196 4.306534 43 H 6.831429 5.626123 6.641803 8.315983 9.351585 44 H 7.182072 8.308159 3.713298 4.573602 6.813182 45 H 7.950710 6.658895 7.493753 9.290992 11.199998 46 H 5.620665 5.092310 4.207819 5.937770 9.433593 47 H 9.705388 8.495312 8.826134 10.719878 13.288433 48 H 7.922159 7.343317 6.295849 8.002683 11.857135 41 42 43 44 45 41 H 0.000000 42 H 6.049610 0.000000 43 H 10.460687 7.595444 0.000000 44 H 5.553269 4.165320 9.357833 0.000000 45 H 11.635338 9.351931 2.297299 10.328794 0.000000 46 H 8.421681 7.814623 4.764764 7.318352 4.294074 47 H 13.172889 11.221984 4.718011 11.487133 2.455935 48 H 10.455780 9.999565 6.316588 8.894905 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301802 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833369 0.0627951 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6006801893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5585413384 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3369 441. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3039 1916. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000508 -0.000003141 -0.000002044 2 9 0.000000308 -0.000001919 -0.000000092 3 9 -0.000000474 0.000001575 0.000000075 4 8 -0.000000391 0.000001635 0.000000634 5 7 -0.000000298 -0.000000209 0.000002627 6 7 -0.000000221 -0.000000772 -0.000001004 7 7 0.000000009 0.000000646 0.000003609 8 7 0.000000622 -0.000000667 0.000004740 9 7 -0.000000582 0.000001582 -0.000000055 10 6 -0.000000144 -0.000000098 0.000000061 11 6 0.000000143 -0.000000329 -0.000001708 12 6 0.000000215 -0.000001291 0.000000980 13 6 -0.000000004 0.000000601 0.000000235 14 6 -0.000000234 0.000001110 -0.000002241 15 6 0.000000059 -0.000000613 -0.000001609 16 6 0.000000460 -0.000000357 -0.000000609 17 6 -0.000000037 0.000002016 0.000000560 18 6 0.000000647 -0.000001077 -0.000001067 19 6 -0.000000535 -0.000000207 -0.000000451 20 6 -0.000000390 0.000002188 0.000000358 21 6 0.000000069 -0.000001676 0.000003307 22 6 0.000000272 -0.000002355 -0.000001883 23 6 0.000000196 0.000001118 0.000000496 24 6 0.000000079 -0.000000825 -0.000001288 25 6 0.000000029 0.000000056 0.000003900 26 6 -0.000000153 -0.000001269 -0.000001791 27 6 -0.000000135 0.000000685 -0.000000075 28 6 0.000000020 -0.000000670 -0.000001728 29 6 -0.000000074 0.000001351 -0.000000180 30 6 -0.000000298 0.000000445 -0.000000356 31 6 0.000000575 0.000001413 -0.000000641 32 1 0.000000145 -0.000001325 -0.000001701 33 1 0.000000263 -0.000001228 0.000001229 34 1 0.000000262 -0.000001959 0.000000804 35 1 -0.000000309 0.000001762 -0.000002188 36 1 -0.000000310 0.000001336 -0.000002631 37 1 -0.000000025 0.000000496 -0.000003752 38 1 -0.000000166 0.000001451 0.000001414 39 1 -0.000000455 0.000002746 0.000000512 40 1 0.000000251 -0.000001003 -0.000000315 41 1 -0.000000433 0.000003383 0.000000663 42 1 0.000000326 -0.000002399 0.000003061 43 1 0.000000505 -0.000003502 -0.000001794 44 1 -0.000000224 0.000001355 0.000005333 45 1 0.000000322 -0.000002537 -0.000001797 46 1 -0.000000288 0.000001420 -0.000000309 47 1 0.000000194 -0.000001409 -0.000001526 48 1 -0.000000297 0.000002470 0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005333 RMS 0.000001466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000127 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 DE= -3.77D-11 DEPred=-3.64D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.28D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00149 0.00323 0.00361 0.00467 0.00572 Eigenvalues --- 0.00732 0.00969 0.01174 0.01395 0.01497 Eigenvalues --- 0.01690 0.01823 0.01902 0.02082 0.02100 Eigenvalues --- 0.02152 0.02159 0.02165 0.02190 0.02196 Eigenvalues --- 0.02208 0.02214 0.02216 0.02219 0.02247 Eigenvalues --- 0.02257 0.02276 0.02287 0.02313 0.02414 Eigenvalues --- 0.02474 0.02494 0.02526 0.02848 0.03890 Eigenvalues --- 0.04901 0.05092 0.05339 0.05570 0.05620 Eigenvalues --- 0.05698 0.05944 0.06324 0.06481 0.06849 Eigenvalues --- 0.07682 0.08330 0.08368 0.09309 0.12610 Eigenvalues --- 0.14824 0.15041 0.15654 0.15923 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16041 0.16101 0.16168 0.16345 0.17240 Eigenvalues --- 0.17433 0.19263 0.20158 0.21950 0.22260 Eigenvalues --- 0.22717 0.23048 0.23376 0.24026 0.24088 Eigenvalues --- 0.24175 0.24777 0.24825 0.24994 0.25042 Eigenvalues --- 0.25198 0.25381 0.25899 0.26523 0.27447 Eigenvalues --- 0.28041 0.28806 0.29531 0.31037 0.31585 Eigenvalues --- 0.32400 0.33023 0.33672 0.34515 0.34549 Eigenvalues --- 0.34622 0.34675 0.34802 0.34985 0.35111 Eigenvalues --- 0.35466 0.35495 0.35516 0.35591 0.35662 Eigenvalues --- 0.35702 0.35781 0.36007 0.36090 0.36246 Eigenvalues --- 0.36558 0.40636 0.41860 0.41995 0.42693 Eigenvalues --- 0.43168 0.43517 0.44601 0.45666 0.46596 Eigenvalues --- 0.46811 0.46892 0.47604 0.47714 0.47946 Eigenvalues --- 0.48085 0.49375 0.49783 0.50344 0.51996 Eigenvalues --- 0.52909 0.53693 0.54744 0.56362 0.61978 Eigenvalues --- 0.64935 0.65079 1.28836 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.50255455D-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: 0.40028 0.59972 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 -0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.862410D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758883 -1.708873 2.595366 2 9 0 -3.549896 -0.981877 1.771361 3 9 0 -6.992977 -0.952896 -1.393272 4 8 0 -0.814895 0.231199 -1.270366 5 7 0 -2.111728 2.017692 0.699436 6 7 0 1.553706 -1.055947 0.250851 7 7 0 -1.843995 2.724644 -0.423019 8 7 0 -3.651463 3.571103 0.626994 9 7 0 8.626131 1.001717 -1.667488 10 6 0 -1.512632 -0.224614 -0.138026 11 6 0 -0.879756 -1.584676 0.284824 12 6 0 -1.359980 0.815568 0.999492 13 6 0 -2.998400 -0.432618 -0.467549 14 6 0 -0.817421 -2.562689 -0.892877 15 6 0 0.487348 -1.413738 0.896257 16 6 0 -3.943221 -0.796318 0.490262 17 6 0 -3.470655 -0.255244 -1.767947 18 6 0 2.655983 -0.987363 1.076716 19 6 0 -5.286857 -0.977087 0.213080 20 6 0 -4.810290 -0.426550 -2.099267 21 6 0 -3.195488 2.528523 1.301669 22 6 0 2.413456 -1.305266 2.384418 23 6 0 -5.696582 -0.784504 -1.096945 24 6 0 3.950456 -0.574592 0.500785 25 6 0 -2.794215 3.643733 -0.420073 26 6 0 5.148902 -0.723950 1.209473 27 6 0 3.985168 -0.018202 -0.783532 28 6 0 6.353258 -0.318247 0.657514 29 6 0 5.184386 0.388977 -1.346570 30 6 0 6.374172 0.241654 -0.625175 31 6 0 7.619621 0.661811 -1.202084 32 1 0 -1.533294 -2.001977 1.055950 33 1 0 -0.304795 1.077918 1.097337 34 1 0 -1.724113 0.427688 1.949757 35 1 0 -0.155890 -2.177025 -1.669258 36 1 0 -1.812398 -2.713200 -1.318447 37 1 0 -0.436373 -3.529172 -0.554819 38 1 0 -1.006732 1.179335 -1.369364 39 1 0 -2.756419 0.018054 -2.534808 40 1 0 -5.984387 -1.255962 0.992383 41 1 0 -5.164705 -0.286458 -3.113106 42 1 0 -3.603702 2.118383 2.213972 43 1 0 3.097931 -1.312026 3.219590 44 1 0 -2.863450 4.390516 -1.197675 45 1 0 5.150325 -1.171907 2.196997 46 1 0 3.058056 0.092279 -1.333345 47 1 0 7.277069 -0.438538 1.211729 48 1 0 5.203458 0.821539 -2.340430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446694 0.000000 3 F 8.750547 4.676596 0.000000 4 O 4.602667 4.266601 6.291732 0.000000 5 N 5.071711 3.494963 6.085262 2.958623 0.000000 6 N 2.560236 5.325804 8.703996 3.095338 4.804570 7 N 5.961686 4.632894 6.401384 2.827421 1.353280 8 N 7.155682 4.695691 5.976099 4.775044 2.188404 9 N 9.349482 12.806872 15.743324 9.480737 11.042470 10 C 3.851524 2.893035 5.669235 1.405986 2.467428 11 C 2.835343 3.114933 6.370763 2.391699 3.829715 12 C 3.661857 2.936380 6.370514 2.406420 1.449229 13 C 5.012729 2.370349 4.133316 2.419268 2.855182 14 C 3.921935 4.130805 6.401509 2.819276 5.019022 15 C 1.745798 4.153511 7.836426 3.015942 4.309135 16 C 5.232017 1.352905 3.587928 3.733902 3.364042 17 C 6.248242 3.613997 3.610243 2.745410 3.619517 18 C 2.534929 6.244638 9.960144 4.363563 5.648342 19 C 6.539248 2.333515 2.343459 4.864052 4.391661 20 C 7.395920 4.108375 2.353634 4.133146 4.592309 21 C 5.938537 3.559372 5.814114 4.190499 1.340958 22 C 1.716103 6.003499 10.142785 5.112771 5.861614 23 C 7.494040 3.588090 1.340450 4.989247 4.891877 24 C 3.982462 7.618106 11.112574 5.147315 6.596172 25 C 7.097026 5.173945 6.301247 4.035603 2.088803 26 C 4.707764 8.720741 12.419820 6.529072 7.777756 27 C 4.968323 8.014571 11.034723 4.831130 6.596681 28 C 6.081624 9.987669 13.517785 7.443187 8.781478 29 C 6.286885 9.374883 12.251163 6.001840 7.750622 30 C 6.760763 10.282390 13.442381 7.217969 8.770372 31 C 8.192099 11.674810 14.702784 8.445777 10.007664 32 H 2.776650 2.370465 6.075147 3.303774 4.076694 33 H 3.337919 3.902274 7.420183 2.565765 2.075213 34 H 3.338708 2.313479 6.390836 3.351786 2.059530 35 H 4.386684 4.978505 6.951289 2.528428 5.199199 36 H 4.789373 3.945034 5.471989 3.109150 5.151970 37 H 3.829594 4.646918 7.094312 3.846516 5.928548 38 H 5.213274 4.582868 6.354693 0.972400 2.490742 39 H 6.454325 4.491387 4.493804 2.326748 3.856749 40 H 6.945961 2.570734 2.607768 5.835694 5.079381 41 H 8.348581 5.191265 2.597027 4.752316 5.400487 42 H 5.815969 3.132158 5.825132 4.845566 2.128366 43 H 2.453220 6.811753 11.101077 6.152354 6.676732 44 H 8.044315 6.176487 6.755984 4.637001 3.129602 45 H 4.442049 8.712700 12.664825 7.040964 8.071781 46 H 4.895418 7.379570 10.105408 3.875954 5.879293 47 H 6.783432 10.855026 14.514986 8.490538 9.718283 48 H 7.107694 9.837700 12.361180 6.141182 8.011462 6 7 8 9 10 6 N 0.000000 7 N 5.127508 0.000000 8 N 6.974586 2.255207 0.000000 9 N 7.611386 10.683666 12.751694 0.000000 10 C 3.200745 2.981468 4.423497 10.326551 0.000000 11 C 2.490471 4.472252 5.863573 10.043049 1.558557 12 C 3.542964 2.429482 3.603141 10.337787 1.548945 13 C 4.650409 3.361984 4.201702 11.773991 1.536020 14 C 3.033254 5.406525 6.925691 10.123521 2.553372 15 C 1.296797 4.929691 6.484666 8.868314 2.546306 16 C 5.508260 4.199763 4.379290 12.879341 2.574754 17 C 5.473653 3.651656 4.517672 12.162330 2.547829 18 C 1.379047 6.023122 7.795238 6.865111 4.408484 19 C 6.841121 5.095167 4.850965 14.178272 3.864487 20 C 6.813196 4.640985 4.975602 13.519016 3.842108 21 C 6.042143 2.199897 1.322903 12.284042 3.533340 22 C 2.313750 6.499828 7.978142 7.767717 4.790063 23 C 7.379492 5.254591 5.111339 14.444937 4.328792 24 C 2.457353 6.731570 8.659786 5.389628 5.511433 25 C 6.437511 1.321988 1.355175 11.788155 4.084864 26 C 3.735587 7.966080 9.809851 4.831765 6.814772 27 C 2.838815 6.452311 8.555164 4.833233 5.539412 28 C 4.872913 8.810317 10.734170 3.509115 7.906572 29 C 4.221540 7.463674 9.596516 3.510561 6.832798 30 C 5.068342 8.587455 10.637975 2.595271 7.915579 31 C 6.469701 9.717111 11.783328 1.159827 9.236666 32 H 3.327570 4.962342 5.977446 10.938610 2.141267 33 H 2.953633 2.718883 4.199688 9.349412 2.163696 34 H 3.978888 3.304609 3.917325 10.979139 2.197512 35 H 2.804701 5.331901 7.108641 9.339608 2.827954 36 H 4.066920 5.511165 6.830766 11.085365 2.770616 37 H 3.275112 6.411630 7.883361 10.192937 3.500307 38 H 3.765292 1.996137 4.086637 9.639111 1.934735 39 H 5.243143 3.552155 4.839654 11.457847 2.711172 40 H 7.577118 5.915356 5.373695 15.021293 4.726319 41 H 7.552838 5.227851 5.582027 13.926103 4.710898 42 H 6.366244 3.227668 2.152016 12.879498 3.923532 43 H 3.356132 7.347513 8.724725 7.732912 5.806319 44 H 7.160548 2.101073 2.149842 11.988125 4.924124 45 H 4.091039 8.424257 10.120895 5.633836 7.123531 46 H 2.468030 5.638098 7.807867 5.651741 4.735018 47 H 5.836212 9.791421 11.655554 3.490586 8.895305 48 H 4.853904 7.547508 9.735262 3.492850 7.144990 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909993 3.078112 0.000000 15 C 1.507329 2.897081 3.869496 2.494696 0.000000 16 C 3.169942 3.087172 1.393689 3.847566 4.491768 17 C 3.562866 3.641470 1.394819 3.623492 4.909773 18 C 3.672237 4.402781 5.887660 4.292492 2.217508 19 C 4.449365 4.387757 2.448824 4.869613 5.830851 20 C 4.740701 4.801022 2.438337 4.686307 6.165442 21 C 4.828560 2.528758 3.455045 6.032551 5.410089 22 C 3.915560 4.544752 6.179273 4.770780 2.436449 23 C 5.074581 5.075568 2.792875 5.197095 6.527616 24 C 4.939419 5.511986 7.017437 5.350465 3.585204 25 C 5.612334 3.474294 4.081738 6.530768 6.170850 26 C 6.159589 6.691767 8.323208 6.587704 4.722711 27 C 5.221371 5.696047 7.002985 5.436105 4.123586 28 C 7.352498 7.803622 9.419785 7.672019 5.972102 29 C 6.582597 6.965251 8.270773 6.703720 5.508378 30 C 7.535453 7.923763 9.398116 7.723666 6.301569 31 C 8.916109 9.246826 10.699517 9.037515 7.718825 32 H 1.093566 2.823435 2.632579 2.150535 2.110573 33 H 2.842563 1.091703 3.462094 4.180640 2.622265 34 H 2.744913 1.089058 2.864839 4.224335 3.064517 35 H 2.166401 4.186606 3.544985 1.090471 2.752858 36 H 2.171144 4.246143 2.707708 1.092585 3.447078 37 H 2.163944 4.705921 4.019981 1.092507 2.726526 38 H 3.223696 2.422517 2.716322 3.776985 3.753576 39 H 3.747123 3.882956 2.129605 3.621585 4.933989 40 H 5.163908 5.067191 3.424239 5.653253 6.474371 41 H 5.620684 5.709979 3.422457 5.386048 7.020787 42 H 4.985392 2.864712 3.750274 6.271228 5.563177 43 H 4.950675 5.415576 7.178691 5.814338 3.496194 44 H 6.468057 4.457378 4.879951 7.254391 7.021521 45 H 6.339453 6.911450 8.605119 6.862623 4.847037 46 H 4.575698 5.048200 6.140503 4.718283 3.721257 47 H 8.288943 8.730202 10.411785 8.629146 6.866648 48 H 7.048923 7.364362 8.505943 7.056869 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627966 6.794395 0.000000 19 C 1.383786 2.782824 7.989660 0.000000 20 C 2.755758 1.390590 8.133057 2.424285 0.000000 21 C 3.503150 4.153025 6.830210 4.224707 4.786065 22 C 6.652383 7.277874 1.367467 8.007323 8.547402 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896798 7.766725 1.475716 9.250553 9.139632 25 C 4.675786 4.180473 7.306989 5.288300 4.842670 26 C 9.120812 9.131346 2.510309 10.486273 10.498653 27 C 8.067675 7.524265 2.483249 9.374601 8.902696 28 C 10.308929 10.119096 3.780647 11.667213 11.499408 29 C 9.385739 8.689207 3.762905 10.674529 10.056103 30 C 10.429295 9.923379 4.269876 11.754471 11.300958 31 C 11.776650 11.142505 5.705296 13.086857 12.509682 32 H 2.753429 3.844326 4.310442 3.981214 4.814154 33 H 4.137565 4.473236 3.609989 5.461308 5.725486 34 H 2.924510 4.163908 4.685062 4.205066 5.162249 35 H 4.573156 3.832838 4.106373 5.595522 4.991244 36 H 3.389141 2.998902 5.355535 4.175108 3.850429 37 H 4.567129 4.625706 4.322657 5.534438 5.580568 38 H 3.998048 2.878855 4.908499 5.047153 4.192694 39 H 3.350037 1.083006 6.583924 3.865787 2.146103 40 H 2.151686 3.865191 8.644955 1.082420 3.409505 41 H 3.838781 2.163385 8.899946 3.399324 1.083100 42 H 3.403224 4.637616 7.079736 4.051976 5.151366 43 H 7.569215 8.314965 2.211930 8.913807 9.571535 44 H 5.560422 4.719852 8.034835 6.055930 5.273252 45 H 9.259946 9.533224 2.740589 10.625848 10.873238 46 H 7.289241 6.552383 2.671270 8.554095 7.922544 47 H 11.249153 11.154624 4.655521 12.615053 12.532641 48 H 9.710408 8.759420 4.630188 10.945418 10.094109 21 22 23 24 25 21 C 0.000000 22 C 6.879720 0.000000 23 C 4.794264 8.841029 0.000000 24 C 7.831683 2.538568 9.780703 0.000000 25 C 2.090241 7.712173 5.337712 8.008298 0.000000 26 C 8.956334 3.033329 11.088180 1.400292 9.210059 27 C 7.899095 3.763339 9.717084 1.400087 7.713748 28 C 9.984868 4.413439 12.185818 2.421515 10.026702 29 C 9.045061 4.946593 10.946910 2.421522 8.666598 30 C 10.026011 5.209403 12.123476 2.794359 9.781387 31 C 11.256996 6.620916 13.394929 4.229801 10.860542 32 H 4.832049 4.222211 4.842537 5.693606 5.970143 33 H 3.240696 3.837321 6.111861 4.603676 3.883703 34 H 2.645463 4.506832 5.150952 5.941786 4.135717 35 H 6.340958 4.877888 5.741596 4.913141 6.511716 36 H 6.021097 5.792351 4.342328 6.410440 6.494739 37 H 6.910495 4.659012 5.957927 5.393340 7.551698 38 H 3.707477 5.653477 5.091716 5.580988 3.188967 39 H 4.605844 7.257931 3.369882 7.385677 4.197509 40 H 4.711257 8.512577 2.161109 9.970308 6.014918 41 H 5.593941 9.417498 2.143793 9.809658 5.321471 42 H 1.080347 6.925072 4.875353 8.200758 3.149627 43 H 7.618094 1.079845 9.810923 2.943215 8.516108 44 H 3.134324 8.550968 5.900646 8.600371 1.080344 45 H 9.173189 2.746518 11.342642 2.161853 9.651693 46 H 7.210090 4.023730 8.801609 2.145956 6.906227 47 H 10.885127 5.077514 13.182006 3.404454 10.989016 48 H 9.312410 5.884862 11.087673 3.404658 8.695708 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721135 2.454035 2.454726 1.435443 32 H 6.805046 6.145932 8.074119 7.524360 8.389760 33 H 5.744747 4.810710 6.817066 6.048011 6.948021 34 H 7.008039 6.345516 8.214026 7.654713 8.499829 35 H 6.208005 4.753250 7.158068 5.933552 7.041436 36 H 7.668585 6.415678 8.736027 7.653711 8.731078 37 H 6.494405 5.650597 7.607817 6.897224 7.785089 38 H 6.940080 5.166852 7.779488 6.241405 7.477353 39 H 8.778627 6.965434 9.658687 8.037778 9.330830 40 H 11.148106 10.201860 12.377759 11.529008 12.553618 41 H 11.191361 9.445584 12.119491 10.520483 11.815853 42 H 9.257210 8.434511 10.368258 9.638402 10.542335 43 H 2.931363 4.299553 4.260163 5.300616 5.284875 44 H 9.805605 8.155481 10.514841 8.989002 10.142705 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261770 3.316123 0.000000 34 H 9.863785 2.595876 1.778730 0.000000 35 H 8.290706 3.058536 4.274444 4.726639 0.000000 36 H 10.018344 2.494293 4.741461 4.533666 1.776111 37 H 9.103973 2.475911 4.896143 4.856739 1.774528 38 H 8.643481 4.034868 2.566635 3.477955 3.475488 39 H 10.481067 4.297686 4.508464 4.620041 3.511452 40 H 13.912676 4.513625 6.141317 4.679869 6.473335 41 H 12.961103 5.788884 6.573285 6.162813 5.545013 42 H 11.821760 4.754469 3.634862 2.541873 6.739244 43 H 6.625173 5.158063 4.668441 5.281211 5.936026 44 H 11.126456 6.907395 4.773583 5.187333 7.119400 45 H 4.584069 6.830942 6.002442 7.062416 6.641845 46 H 4.598855 5.583470 4.264794 5.810370 3.948674 47 H 2.674809 8.949363 7.732877 9.072833 8.159124 48 H 2.675666 8.055524 6.498064 8.157944 6.177740 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975364 4.812362 0.000000 39 H 3.135356 4.678224 2.401716 0.000000 40 H 4.986880 6.192073 6.023750 4.948128 0.000000 41 H 4.510858 6.278308 4.741089 2.495395 4.297308 42 H 6.247476 7.042234 4.523976 5.261196 4.306524 43 H 6.831428 5.626118 6.641810 8.315986 9.351582 44 H 7.182067 8.308154 3.713296 4.573599 6.813172 45 H 7.950689 6.658858 7.493772 9.290995 11.199999 46 H 5.620699 5.092352 4.207789 5.937773 9.433586 47 H 9.705374 8.495287 8.826149 10.719883 13.288435 48 H 7.922188 7.343350 6.295827 8.002688 11.857130 41 42 43 44 45 41 H 0.000000 42 H 6.049608 0.000000 43 H 10.460688 7.595450 0.000000 44 H 5.553264 4.165320 9.357846 0.000000 45 H 11.635337 9.351967 2.297314 10.328840 0.000000 46 H 8.421686 7.814574 4.764754 7.318298 4.294074 47 H 13.172891 11.222010 4.718017 11.487171 2.455936 48 H 10.455787 9.999522 6.316579 8.894857 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833373 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6009183756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5587795008 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1295 818. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000403 -0.000002960 -0.000001964 2 9 0.000000253 -0.000001895 -0.000000244 3 9 -0.000000382 0.000001552 0.000000105 4 8 -0.000000185 0.000001363 0.000000483 5 7 -0.000000077 -0.000000625 0.000002869 6 7 -0.000000300 -0.000000491 -0.000001104 7 7 0.000000027 0.000000625 0.000003485 8 7 0.000000490 -0.000000695 0.000004704 9 7 -0.000000640 0.000001570 -0.000000029 10 6 -0.000000089 0.000000030 0.000000155 11 6 0.000000034 -0.000000227 -0.000001591 12 6 0.000000319 -0.000001340 0.000001102 13 6 -0.000000056 0.000000507 0.000000086 14 6 -0.000000182 0.000000976 -0.000002444 15 6 0.000000357 -0.000000824 -0.000001616 16 6 0.000000248 -0.000000456 -0.000000323 17 6 -0.000000164 0.000001983 0.000000449 18 6 0.000000239 -0.000001195 -0.000001321 19 6 -0.000000263 -0.000000212 -0.000000304 20 6 -0.000000382 0.000002227 0.000000361 21 6 0.000000103 -0.000001451 0.000003075 22 6 0.000000318 -0.000002564 -0.000001598 23 6 0.000000072 0.000001205 0.000000364 24 6 0.000000226 -0.000000694 -0.000001148 25 6 -0.000000256 0.000000366 0.000004181 26 6 0.000000133 -0.000001290 -0.000001602 27 6 -0.000000139 0.000000788 -0.000000512 28 6 -0.000000104 -0.000000825 -0.000001233 29 6 -0.000000252 0.000001287 -0.000000283 30 6 -0.000000387 0.000000516 -0.000000510 31 6 0.000000717 0.000001446 -0.000000711 32 1 0.000000204 -0.000001210 -0.000001735 33 1 0.000000255 -0.000001265 0.000001282 34 1 0.000000261 -0.000001999 0.000000786 35 1 -0.000000302 0.000001756 -0.000002198 36 1 -0.000000256 0.000001367 -0.000002582 37 1 -0.000000075 0.000000538 -0.000003710 38 1 -0.000000286 0.000001464 0.000001485 39 1 -0.000000365 0.000002788 0.000000544 40 1 0.000000222 -0.000001028 -0.000000302 41 1 -0.000000467 0.000003392 0.000000612 42 1 0.000000378 -0.000002322 0.000002931 43 1 0.000000526 -0.000003500 -0.000001801 44 1 -0.000000176 0.000001354 0.000005318 45 1 0.000000318 -0.000002436 -0.000001848 46 1 -0.000000235 0.000001337 -0.000000329 47 1 0.000000230 -0.000001353 -0.000001464 48 1 -0.000000316 0.000002422 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005318 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000552 RMS 0.000000100 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 21 DE= -2.36D-11 DEPred=-2.86D-11 R= 8.26D-01 Trust test= 8.26D-01 RLast= 7.81D-05 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00197 0.00316 0.00322 0.00524 0.00575 Eigenvalues --- 0.00783 0.00962 0.01221 0.01420 0.01501 Eigenvalues --- 0.01667 0.01820 0.01899 0.02078 0.02100 Eigenvalues --- 0.02150 0.02153 0.02165 0.02193 0.02199 Eigenvalues --- 0.02208 0.02214 0.02216 0.02230 0.02248 Eigenvalues --- 0.02258 0.02277 0.02287 0.02314 0.02400 Eigenvalues --- 0.02473 0.02488 0.02518 0.02841 0.03884 Eigenvalues --- 0.04914 0.05132 0.05349 0.05590 0.05620 Eigenvalues --- 0.05695 0.05870 0.06285 0.06472 0.06840 Eigenvalues --- 0.07674 0.08335 0.08364 0.09303 0.12528 Eigenvalues --- 0.14730 0.14953 0.15687 0.15918 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16016 Eigenvalues --- 0.16039 0.16085 0.16181 0.16300 0.17193 Eigenvalues --- 0.17527 0.19208 0.19464 0.21945 0.22175 Eigenvalues --- 0.22709 0.22963 0.23373 0.24003 0.24042 Eigenvalues --- 0.24166 0.24757 0.24847 0.24898 0.25018 Eigenvalues --- 0.25203 0.25310 0.25897 0.26601 0.27389 Eigenvalues --- 0.27972 0.28911 0.29453 0.30455 0.31602 Eigenvalues --- 0.32426 0.32765 0.33374 0.34511 0.34561 Eigenvalues --- 0.34569 0.34677 0.34772 0.34863 0.35087 Eigenvalues --- 0.35425 0.35489 0.35514 0.35577 0.35649 Eigenvalues --- 0.35716 0.35751 0.35989 0.36079 0.36265 Eigenvalues --- 0.36327 0.40757 0.41834 0.41988 0.42708 Eigenvalues --- 0.43006 0.43542 0.44590 0.45660 0.46436 Eigenvalues --- 0.46772 0.46927 0.47466 0.47714 0.47804 Eigenvalues --- 0.48098 0.49030 0.49688 0.49836 0.52009 Eigenvalues --- 0.52758 0.53699 0.54715 0.56290 0.61222 Eigenvalues --- 0.65108 0.65792 1.28890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.60534770D-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: 0.41265 0.58735 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 -0.00000 0.00000 0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 -0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 -0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 -0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 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3.14063 D97 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D98 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13912 0.00000 -0.00000 0.00000 0.00000 3.13912 D101 -3.13027 0.00000 -0.00000 0.00000 -0.00000 -3.13027 D102 0.02489 -0.00000 -0.00000 0.00000 -0.00000 0.02489 D103 0.00963 0.00000 -0.00000 -0.00000 -0.00000 0.00963 D104 -3.11839 -0.00000 -0.00000 -0.00000 -0.00000 -3.11839 D105 3.13232 0.00000 0.00000 -0.00000 0.00000 3.13232 D106 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D107 -0.00762 0.00000 0.00000 0.00000 0.00000 -0.00762 D108 3.13607 -0.00000 0.00000 0.00000 0.00000 3.13607 D109 -0.00514 -0.00000 0.00000 0.00000 0.00000 -0.00514 D110 -3.13997 -0.00000 -0.00000 -0.00000 -0.00000 -3.13997 D111 3.12309 0.00000 0.00000 0.00000 0.00000 3.12309 D112 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D113 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D114 -3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D115 3.14063 0.00000 -0.00000 -0.00000 -0.00000 3.14063 D116 0.00087 0.00000 -0.00000 0.00000 -0.00000 0.00087 D117 -0.00146 0.00000 -0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 -0.00000 0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 -0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.637607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758882 -1.708873 2.595363 2 9 0 -3.549898 -0.981882 1.771358 3 9 0 -6.992977 -0.952893 -1.393277 4 8 0 -0.814897 0.231205 -1.270365 5 7 0 -2.111732 2.017691 0.699444 6 7 0 1.553707 -1.055949 0.250849 7 7 0 -1.843999 2.724648 -0.423007 8 7 0 -3.651467 3.571100 0.627009 9 7 0 8.626135 1.001706 -1.667492 10 6 0 -1.512633 -0.224613 -0.138026 11 6 0 -0.879755 -1.584675 0.284820 12 6 0 -1.359981 0.815566 0.999495 13 6 0 -2.998400 -0.432617 -0.467550 14 6 0 -0.817419 -2.562685 -0.892884 15 6 0 0.487348 -1.413737 0.896254 16 6 0 -3.943222 -0.796320 0.490260 17 6 0 -3.470655 -0.255238 -1.767947 18 6 0 2.655984 -0.987362 1.076715 19 6 0 -5.286857 -0.977088 0.213077 20 6 0 -4.810289 -0.426544 -2.099269 21 6 0 -3.195492 2.528518 1.301679 22 6 0 2.413455 -1.305261 2.384417 23 6 0 -5.696581 -0.784501 -1.096948 24 6 0 3.950458 -0.574593 0.500783 25 6 0 -2.794223 3.643733 -0.420061 26 6 0 5.148899 -0.723926 1.209483 27 6 0 3.985174 -0.018230 -0.783545 28 6 0 6.353256 -0.318225 0.657523 29 6 0 5.184393 0.388946 -1.346583 30 6 0 6.374175 0.241648 -0.625177 31 6 0 7.619625 0.661803 -1.202087 32 1 0 -1.533292 -2.001979 1.055945 33 1 0 -0.304797 1.077917 1.097341 34 1 0 -1.724114 0.427683 1.949759 35 1 0 -0.155891 -2.177016 -1.669265 36 1 0 -1.812396 -2.713199 -1.318452 37 1 0 -0.436366 -3.529168 -0.554829 38 1 0 -1.006736 1.179340 -1.369361 39 1 0 -2.756418 0.018063 -2.534807 40 1 0 -5.984387 -1.255965 0.992378 41 1 0 -5.164703 -0.286449 -3.113108 42 1 0 -3.603704 2.118375 2.213981 43 1 0 3.097928 -1.312020 3.219591 44 1 0 -2.863458 4.390520 -1.197659 45 1 0 5.150320 -1.171860 2.197018 46 1 0 3.058065 0.092232 -1.333366 47 1 0 7.277064 -0.438497 1.211748 48 1 0 5.203468 0.821487 -2.340453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446694 0.000000 3 F 8.750547 4.676596 0.000000 4 O 4.602666 4.266602 6.291730 0.000000 5 N 5.071707 3.494962 6.085261 2.958624 0.000000 6 N 2.560235 5.325807 8.703998 3.095342 4.804576 7 N 5.961683 4.632893 6.401383 2.827423 1.353280 8 N 7.155678 4.695689 5.976098 4.775045 2.188404 9 N 9.349483 12.806876 15.743326 9.480742 11.042481 10 C 3.851523 2.893036 5.669234 1.405986 2.467428 11 C 2.835343 3.114935 6.370764 2.391700 3.829715 12 C 3.661854 2.936380 6.370514 2.406420 1.449229 13 C 5.012728 2.370349 4.133316 2.419267 2.855182 14 C 3.921937 4.130807 6.401511 2.819276 5.019023 15 C 1.745798 4.153512 7.836427 3.015943 4.309136 16 C 5.232017 1.352905 3.587928 3.733902 3.364041 17 C 6.248241 3.613997 3.610243 2.745408 3.619516 18 C 2.534929 6.244640 9.960145 4.363565 5.648344 19 C 6.539248 2.333515 2.343459 4.864051 4.391660 20 C 7.395919 4.108375 2.353634 4.133144 4.592308 21 C 5.938534 3.559369 5.814112 4.190500 1.340958 22 C 1.716103 6.003498 10.142785 5.112770 5.861609 23 C 7.494040 3.588090 1.340451 4.989246 4.891876 24 C 3.982463 7.618109 11.112576 5.147318 6.596177 25 C 7.097023 5.173942 6.301242 4.035603 2.088803 26 C 4.707763 8.720741 12.419821 6.529073 7.777748 27 C 4.968325 8.014578 11.034726 4.831138 6.596703 28 C 6.081624 9.987669 13.517786 7.443188 8.781474 29 C 6.286886 9.374891 12.251166 6.001848 7.750644 30 C 6.760764 10.282394 13.442383 7.217973 8.770380 31 C 8.192101 11.674815 14.702786 8.445782 10.007674 32 H 2.776649 2.370467 6.075149 3.303774 4.076694 33 H 3.337916 3.902275 7.420183 2.565765 2.075213 34 H 3.338705 2.313480 6.390837 3.351787 2.059529 35 H 4.386686 4.978506 6.951287 2.528427 5.199198 36 H 4.789373 3.945035 5.471992 3.109153 5.151973 37 H 3.829596 4.646923 7.094317 3.846516 5.928549 38 H 5.213274 4.582867 6.354688 0.972400 2.490743 39 H 6.454323 4.491387 4.493804 2.326746 3.856749 40 H 6.945961 2.570734 2.607768 5.835693 5.079380 41 H 8.348581 5.191265 2.597027 4.752313 5.400486 42 H 5.815965 3.132156 5.825132 4.845567 2.128366 43 H 2.453220 6.811751 11.101076 6.152353 6.676726 44 H 8.044312 6.176485 6.755979 4.637002 3.129602 45 H 4.442047 8.712696 12.664826 7.040962 8.071763 46 H 4.895420 7.379581 10.105411 3.875967 5.879329 47 H 6.783431 10.855024 14.514986 8.490537 9.718272 48 H 7.107696 9.837710 12.361183 6.141192 8.011493 6 7 8 9 10 6 N 0.000000 7 N 5.127515 0.000000 8 N 6.974592 2.255207 0.000000 9 N 7.611387 10.683677 12.751707 0.000000 10 C 3.200747 2.981469 4.423498 10.326554 0.000000 11 C 2.490471 4.472254 5.863574 10.043049 1.558558 12 C 3.542968 2.429482 3.603141 10.337794 1.548945 13 C 4.650411 3.361986 4.201703 11.773995 1.536020 14 C 3.033252 5.406528 6.925693 10.123518 2.553373 15 C 1.296797 4.929692 6.484666 8.868315 2.546306 16 C 5.508263 4.199763 4.379290 12.879345 2.574754 17 C 5.473654 3.651657 4.517673 12.162332 2.547829 18 C 1.379048 6.023125 7.795239 6.865112 4.408485 19 C 6.841123 5.095167 4.850964 14.178276 3.864487 20 C 6.813198 4.640986 4.975602 13.519017 3.842108 21 C 6.042147 2.199897 1.322903 12.284054 3.533341 22 C 2.313750 6.499824 7.978137 7.767719 4.790061 23 C 7.379494 5.254590 5.111339 14.444939 4.328791 24 C 2.457353 6.731576 8.659791 5.389628 5.511435 25 C 6.437517 1.321988 1.355175 11.788170 4.084864 26 C 3.735589 7.966073 9.809841 4.831766 6.814771 27 C 2.838813 6.452335 8.555188 4.833234 5.539419 28 C 4.872914 8.810313 10.734164 3.509115 7.906571 29 C 4.221539 7.463698 9.596541 3.510561 6.832805 30 C 5.068342 8.587465 10.637986 2.595271 7.915583 31 C 6.469702 9.717122 11.783341 1.159827 9.236670 32 H 3.327569 4.962343 5.977447 10.938610 2.141268 33 H 2.953637 2.718883 4.199688 9.349420 2.163696 34 H 3.978891 3.304609 3.917324 10.979146 2.197512 35 H 2.804702 5.331902 7.108641 9.339606 2.827953 36 H 4.066920 5.511171 6.830770 11.085363 2.770618 37 H 3.275106 6.411632 7.883364 10.192927 3.500308 38 H 3.765298 1.996139 4.086638 9.639120 1.934735 39 H 5.243144 3.552156 4.839655 11.457849 2.711172 40 H 7.577120 5.915355 5.373693 15.021297 4.726319 41 H 7.552839 5.227851 5.582028 13.926104 4.710898 42 H 6.366248 3.227668 2.152016 12.879509 3.923533 43 H 3.356132 7.347506 8.724717 7.732915 5.806317 44 H 7.160555 2.101073 2.149842 11.988142 4.924124 45 H 4.091043 8.424239 10.120873 5.633837 7.123527 46 H 2.468026 5.638138 7.807908 5.651741 4.735030 47 H 5.836214 9.791410 11.655539 3.490587 8.895303 48 H 4.853902 7.547543 9.735301 3.492850 7.144999 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909994 3.078113 0.000000 15 C 1.507329 2.897081 3.869496 2.494696 0.000000 16 C 3.169943 3.087172 1.393689 3.847567 4.491769 17 C 3.562866 3.641470 1.394819 3.623494 4.909773 18 C 3.672238 4.402782 5.887661 4.292492 2.217508 19 C 4.449366 4.387757 2.448824 4.869614 5.830852 20 C 4.740701 4.801021 2.438337 4.686308 6.165442 21 C 4.828561 2.528758 3.455045 6.032552 5.410089 22 C 3.915560 4.544748 6.179272 4.770782 2.436449 23 C 5.074581 5.075568 2.792875 5.197096 6.527616 24 C 4.939419 5.511989 7.017439 5.350464 3.585204 25 C 5.612334 3.474294 4.081736 6.530769 6.170851 26 C 6.159591 6.691761 8.323208 6.587711 4.722712 27 C 5.221369 5.696063 7.002990 5.436093 4.123585 28 C 7.352500 7.803619 9.419785 7.672024 5.972103 29 C 6.582595 6.965266 8.270778 6.703709 5.508377 30 C 7.535453 7.923769 9.398119 7.723663 6.301570 31 C 8.916109 9.246834 10.699521 9.037512 7.718825 32 H 1.093566 2.823435 2.632580 2.150535 2.110573 33 H 2.842562 1.091703 3.462093 4.180640 2.622264 34 H 2.744913 1.089057 2.864839 4.224336 3.064517 35 H 2.166401 4.186605 3.544983 1.090471 2.752859 36 H 2.171144 4.246144 2.707711 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223697 2.422518 2.716319 3.776986 3.753578 39 H 3.747123 3.882955 2.129605 3.621586 4.933989 40 H 5.163910 5.067191 3.424239 5.653255 6.474372 41 H 5.620684 5.709978 3.422457 5.386049 7.020787 42 H 4.985393 2.864713 3.750274 6.271229 5.563177 43 H 4.950675 5.415570 7.178689 5.814340 3.496194 44 H 6.468058 4.457378 4.879950 7.254393 7.021522 45 H 6.339457 6.911436 8.605117 6.862637 4.847040 46 H 4.575694 5.048226 6.140511 4.718261 3.721255 47 H 8.288946 8.730194 10.411784 8.629155 6.866649 48 H 7.048920 7.364384 8.505950 7.056852 6.141196 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627967 6.794395 0.000000 19 C 1.383786 2.782824 7.989662 0.000000 20 C 2.755757 1.390590 8.133058 2.424285 0.000000 21 C 3.503148 4.153025 6.830212 4.224705 4.786064 22 C 6.652383 7.277872 1.367467 8.007323 8.547401 23 C 2.365087 2.384347 8.633152 1.386048 1.385025 24 C 7.896800 7.766726 1.475716 9.250555 9.139632 25 C 4.675784 4.180471 7.306992 5.288296 4.842667 26 C 9.120811 9.131345 2.510310 10.486273 10.498653 27 C 8.067680 7.524268 2.483250 9.374605 8.902698 28 C 10.308929 10.119096 3.780647 11.667214 11.499408 29 C 9.385745 8.689210 3.762905 10.674534 10.056105 30 C 10.429298 9.923381 4.269877 11.754474 11.300959 31 C 11.776654 11.142507 5.705297 13.086861 12.509684 32 H 2.753430 3.844327 4.310442 3.981216 4.814155 33 H 4.137565 4.473235 3.609990 5.461308 5.725485 34 H 2.924510 4.163907 4.685063 4.205067 5.162248 35 H 4.573155 3.832836 4.106375 5.595521 4.991241 36 H 3.389142 2.998906 5.355535 4.175110 3.850433 37 H 4.567133 4.625708 4.322655 5.534442 5.580571 38 H 3.998046 2.878850 4.908503 5.047150 4.192689 39 H 3.350037 1.083006 6.583924 3.865787 2.146103 40 H 2.151686 3.865191 8.644957 1.082420 3.409505 41 H 3.838781 2.163384 8.899946 3.399324 1.083099 42 H 3.403224 4.637617 7.079737 4.051976 5.151367 43 H 7.569213 8.314962 2.211930 8.913806 9.571533 44 H 5.560419 4.719850 8.034838 6.055927 5.273249 45 H 9.259944 9.533223 2.740590 10.625847 10.873239 46 H 7.289250 6.552387 2.671270 8.554102 7.922546 47 H 11.249151 11.154624 4.655521 12.615052 12.532641 48 H 9.710416 8.759424 4.630188 10.945424 10.094112 21 22 23 24 25 21 C 0.000000 22 C 6.879714 0.000000 23 C 4.794263 8.841028 0.000000 24 C 7.831688 2.538569 9.780704 0.000000 25 C 2.090241 7.712169 5.337707 8.008305 0.000000 26 C 8.956325 3.033328 11.088181 1.400292 9.210051 27 C 7.899117 3.763341 9.717087 1.400087 7.713774 28 C 9.984862 4.413438 12.185819 2.421515 10.026698 29 C 9.045084 4.946595 10.946913 2.421522 8.666625 30 C 10.026020 5.209404 12.123478 2.794359 9.781400 31 C 11.257007 6.620918 13.394932 4.229802 10.860557 32 H 4.832050 4.222211 4.842539 5.693606 5.970143 33 H 3.240697 3.837316 6.111861 4.603679 3.883705 34 H 2.645462 4.506828 5.150952 5.941788 4.135717 35 H 6.340957 4.877892 5.741594 4.913142 6.511715 36 H 6.021100 5.792353 4.342331 6.410440 6.494742 37 H 6.910496 4.659014 5.957932 5.393334 7.551699 38 H 3.707477 5.653477 5.091712 5.580994 3.188967 39 H 4.605843 7.257929 3.369882 7.385677 4.197507 40 H 4.711254 8.512577 2.161109 9.970310 6.014913 41 H 5.593941 9.417497 2.143793 9.809658 5.321467 42 H 1.080347 6.925066 4.875354 8.200762 3.149627 43 H 7.618087 1.079845 9.810921 2.943216 8.516102 44 H 3.134324 8.550965 5.900642 8.600378 1.080344 45 H 9.173168 2.746515 11.342642 2.161853 9.651673 46 H 7.210127 4.023733 8.801613 2.145956 6.906270 47 H 10.885114 5.077512 13.182006 3.404454 10.989005 48 H 9.312444 5.884864 11.087677 3.404658 8.695748 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805048 6.145930 8.074120 7.524358 8.389760 33 H 5.744738 4.810730 6.817062 6.048029 6.948028 34 H 7.008033 6.345530 8.214022 7.654727 8.499835 35 H 6.208015 4.753238 7.158075 5.933542 7.041435 36 H 7.668592 6.415669 8.736032 7.653702 8.731077 37 H 6.494411 5.650577 7.607820 6.897205 7.785080 38 H 6.940080 5.166868 7.779490 6.241420 7.477362 39 H 8.778627 6.965436 9.658687 8.037780 9.330831 40 H 11.148106 10.201865 12.377760 11.529013 12.553621 41 H 11.191362 9.445584 12.119491 10.520483 11.815854 42 H 9.257201 8.434531 10.368252 9.638423 10.542344 43 H 2.931360 4.299557 4.260162 5.300620 5.284877 44 H 9.805598 8.155509 10.514837 8.989031 10.142719 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261778 3.316123 0.000000 34 H 9.863792 2.595877 1.778730 0.000000 35 H 8.290705 3.058536 4.274443 4.726639 0.000000 36 H 10.018343 2.494293 4.741463 4.533667 1.776111 37 H 9.103965 2.475913 4.896142 4.856740 1.774528 38 H 8.643491 4.034869 2.566637 3.477956 3.475487 39 H 10.481069 4.297687 4.508462 4.620040 3.511450 40 H 13.912680 4.513627 6.141317 4.679870 6.473334 41 H 12.961104 5.788886 6.573284 6.162812 5.545010 42 H 11.821770 4.754469 3.634863 2.541872 6.739243 43 H 6.625175 5.158062 4.668434 5.281205 5.936031 44 H 11.126472 6.907396 4.773585 5.187332 7.119400 45 H 4.584070 6.830945 6.002423 7.062402 6.641863 46 H 4.598855 5.583466 4.264828 5.810394 3.948649 47 H 2.674809 8.949365 7.732866 9.072824 8.159136 48 H 2.675666 8.055521 6.498090 8.157965 6.177721 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975367 4.812363 0.000000 39 H 3.135361 4.678226 2.401711 0.000000 40 H 4.986881 6.192079 6.023748 4.948128 0.000000 41 H 4.510861 6.278311 4.741084 2.495395 4.297308 42 H 6.247477 7.042235 4.523977 5.261196 4.306522 43 H 6.831429 5.626120 6.641809 8.315983 9.351581 44 H 7.182071 8.308156 3.713297 4.573598 6.813168 45 H 7.950702 6.658876 7.493767 9.290995 11.199997 46 H 5.620682 5.092319 4.207816 5.937775 9.433593 47 H 9.705384 8.495296 8.826147 10.719883 13.288434 48 H 7.922174 7.343323 6.295849 8.002690 11.857136 41 42 43 44 45 41 H 0.000000 42 H 6.049609 0.000000 43 H 10.460686 7.595442 0.000000 44 H 5.553261 4.165320 9.357840 0.000000 45 H 11.635338 9.351945 2.297306 10.328821 0.000000 46 H 8.421687 7.814608 4.764760 7.318342 4.294074 47 H 13.172892 11.221996 4.718014 11.487160 2.455936 48 H 10.455788 9.999554 6.316584 8.894901 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833374 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6006578878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5585190183 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 -0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2313 1772. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2901 1143. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000270 -0.000002503 -0.000001800 2 9 0.000000263 -0.000001910 -0.000000329 3 9 -0.000000327 0.000001530 0.000000124 4 8 -0.000000002 0.000001396 0.000000521 5 7 0.000000367 -0.000000600 0.000002657 6 7 0.000000030 -0.000000068 -0.000001186 7 7 -0.000000555 0.000000103 0.000003144 8 7 -0.000000161 -0.000000938 0.000004160 9 7 -0.000000321 0.000001671 -0.000000152 10 6 -0.000000172 0.000000135 0.000000135 11 6 0.000000058 -0.000000316 -0.000001578 12 6 0.000000217 -0.000001137 0.000001206 13 6 -0.000000110 0.000000476 0.000000142 14 6 -0.000000212 0.000000998 -0.000002503 15 6 0.000000162 -0.000001364 -0.000001525 16 6 0.000000164 -0.000000478 -0.000000224 17 6 -0.000000278 0.000001905 0.000000338 18 6 0.000000361 -0.000001115 -0.000001258 19 6 -0.000000152 -0.000000214 -0.000000242 20 6 -0.000000364 0.000002272 0.000000385 21 6 0.000000381 -0.000001462 0.000003409 22 6 0.000000412 -0.000002859 -0.000001901 23 6 0.000000025 0.000001249 0.000000264 24 6 -0.000000007 -0.000000598 -0.000001164 25 6 0.000000529 0.000000930 0.000004737 26 6 0.000000081 -0.000001365 -0.000001597 27 6 -0.000000083 0.000000758 -0.000000437 28 6 0.000000070 -0.000000815 -0.000001307 29 6 -0.000000240 0.000001358 -0.000000242 30 6 -0.000000131 0.000000577 -0.000000595 31 6 -0.000000043 0.000001212 -0.000000410 32 1 0.000000166 -0.000001155 -0.000001780 33 1 0.000000203 -0.000001212 0.000001284 34 1 0.000000311 -0.000002103 0.000000847 35 1 -0.000000278 0.000001763 -0.000002232 36 1 -0.000000248 0.000001406 -0.000002558 37 1 -0.000000101 0.000000571 -0.000003659 38 1 -0.000000224 0.000001450 0.000001556 39 1 -0.000000422 0.000002724 0.000000541 40 1 0.000000187 -0.000001028 -0.000000292 41 1 -0.000000475 0.000003381 0.000000606 42 1 0.000000335 -0.000002357 0.000003008 43 1 0.000000490 -0.000003549 -0.000001816 44 1 -0.000000204 0.000001308 0.000005282 45 1 0.000000363 -0.000002493 -0.000001933 46 1 -0.000000188 0.000001419 -0.000000296 47 1 0.000000202 -0.000001436 -0.000001498 48 1 -0.000000352 0.000002487 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005282 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000074 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 22 DE= -2.00D-11 DEPred=-2.64D-11 R= 7.59D-01 Trust test= 7.59D-01 RLast= 4.68D-05 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00145 0.00315 0.00354 0.00415 0.00566 Eigenvalues --- 0.00740 0.00981 0.01172 0.01374 0.01506 Eigenvalues --- 0.01679 0.01818 0.01909 0.02084 0.02100 Eigenvalues --- 0.02151 0.02156 0.02161 0.02192 0.02198 Eigenvalues --- 0.02207 0.02212 0.02216 0.02225 0.02247 Eigenvalues --- 0.02258 0.02276 0.02286 0.02305 0.02469 Eigenvalues --- 0.02485 0.02507 0.02742 0.02876 0.03892 Eigenvalues --- 0.04908 0.05097 0.05334 0.05549 0.05620 Eigenvalues --- 0.05696 0.05912 0.06338 0.06474 0.06863 Eigenvalues --- 0.07653 0.08337 0.08349 0.09312 0.12534 Eigenvalues --- 0.14877 0.14983 0.15679 0.15946 0.15998 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16014 Eigenvalues --- 0.16046 0.16063 0.16215 0.16261 0.17237 Eigenvalues --- 0.17440 0.19188 0.20187 0.21950 0.22216 Eigenvalues --- 0.22713 0.23058 0.23403 0.23964 0.24076 Eigenvalues --- 0.24216 0.24707 0.24843 0.25015 0.25077 Eigenvalues --- 0.25234 0.25307 0.25896 0.26559 0.27188 Eigenvalues --- 0.27994 0.28776 0.29482 0.30796 0.31554 Eigenvalues --- 0.32430 0.32770 0.33006 0.34512 0.34557 Eigenvalues --- 0.34595 0.34683 0.34844 0.34956 0.35113 Eigenvalues --- 0.35467 0.35488 0.35543 0.35554 0.35641 Eigenvalues --- 0.35712 0.35747 0.35996 0.36087 0.36188 Eigenvalues --- 0.36286 0.40404 0.41924 0.42011 0.42676 Eigenvalues --- 0.43128 0.43553 0.44693 0.45680 0.46358 Eigenvalues --- 0.46784 0.46977 0.47449 0.47726 0.47881 Eigenvalues --- 0.48113 0.48833 0.49779 0.49884 0.51917 Eigenvalues --- 0.52696 0.53750 0.54821 0.56322 0.60865 Eigenvalues --- 0.64914 0.65534 1.28749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.27572578D-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: 0.62607 0.37393 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 -0.00000 0.00000 -0.00000 2.53308 R5 2.65693 0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 -0.00000 -0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 -0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 -0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 -0.00000 0.00000 -0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 -0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 -0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 -0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 0.00000 2.61925 R35 2.04548 -0.00000 0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 -0.00000 0.00000 -0.00000 0.00000 2.61830 R44 2.04917 0.00000 -0.00000 0.00000 0.00000 2.04917 R45 2.61912 -0.00000 -0.00000 0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 -0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 -0.00000 0.00000 0.00000 2.04846 R49 2.64407 -0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 -0.00000 0.00000 0.00000 2.71260 A1 1.56136 -0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 -0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 0.00000 -0.00000 0.00000 0.00000 2.09721 A4 1.91070 -0.00000 0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 0.00000 -0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 0.00000 -0.00000 0.00000 -0.00000 1.95297 A7 1.79173 0.00000 -0.00000 0.00000 0.00000 1.79173 A8 1.79082 0.00000 -0.00000 0.00000 0.00000 1.79082 A9 1.87538 -0.00000 -0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 -0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 0.00000 0.00000 -0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 -0.00000 -0.00000 0.00000 -0.00000 1.91008 A14 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A15 1.94445 -0.00000 -0.00000 0.00000 0.00000 1.94445 A16 1.95992 0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 0.00000 -0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 -0.00000 0.00000 -0.00000 1.92548 A19 1.89944 0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87472 -0.00000 0.00000 -0.00000 -0.00000 1.87472 A21 1.93250 -0.00000 -0.00000 -0.00000 -0.00000 1.93250 A22 1.89715 0.00000 -0.00000 0.00000 0.00000 1.89715 A23 1.87827 0.00000 0.00000 -0.00000 0.00000 1.87827 A24 1.89912 0.00000 0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 0.00000 -0.00000 0.00000 0.00000 1.94837 A26 1.90769 -0.00000 -0.00000 0.00000 0.00000 1.90769 A27 2.14558 -0.00000 -0.00000 0.00000 0.00000 2.14558 A28 2.10632 0.00000 0.00000 -0.00000 0.00000 2.10632 A29 2.03128 -0.00000 -0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 0.00000 0.00000 -0.00000 0.00000 1.92431 A31 1.92868 0.00000 -0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 -0.00000 0.00000 -0.00000 1.91882 A33 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11377 -0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18366 0.00000 -0.00000 -0.00000 -0.00000 2.18366 A39 2.08228 0.00000 -0.00000 0.00000 -0.00000 2.08228 A40 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 A41 2.15878 0.00000 -0.00000 0.00000 0.00000 2.15878 A42 2.13251 -0.00000 0.00000 -0.00000 0.00000 2.13251 A43 2.05890 0.00000 -0.00000 0.00000 0.00000 2.05890 A44 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A45 2.00355 -0.00000 0.00000 -0.00000 0.00000 2.00355 A46 2.07296 -0.00000 0.00000 -0.00000 0.00000 2.07296 A47 2.20659 0.00000 -0.00000 0.00000 -0.00000 2.20659 A48 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 A49 2.11199 -0.00000 0.00000 -0.00000 0.00000 2.11199 A50 2.12443 0.00000 -0.00000 0.00000 -0.00000 2.12443 A51 2.06676 0.00000 -0.00000 0.00000 0.00000 2.06676 A52 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A53 2.09606 0.00000 -0.00000 0.00000 0.00000 2.09606 A54 1.92810 -0.00000 0.00000 0.00000 0.00000 1.92810 A55 2.14125 0.00000 -0.00000 -0.00000 -0.00000 2.14125 A56 2.21383 -0.00000 0.00000 -0.00000 0.00000 2.21383 A57 1.92114 0.00000 -0.00000 0.00000 0.00000 1.92114 A58 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A59 2.25062 -0.00000 -0.00000 -0.00000 -0.00000 2.25062 A60 2.06846 0.00000 -0.00000 0.00000 -0.00000 2.06846 A61 2.08445 -0.00000 0.00000 -0.00000 0.00000 2.08445 A62 2.13027 0.00000 0.00000 0.00000 0.00000 2.13027 A63 2.12162 -0.00000 -0.00000 -0.00000 -0.00000 2.12162 A64 2.08392 0.00000 -0.00000 0.00000 0.00000 2.08392 A65 2.07764 -0.00000 0.00000 -0.00000 0.00000 2.07764 A66 2.00330 -0.00000 0.00000 -0.00000 -0.00000 2.00330 A67 2.12355 0.00000 -0.00000 0.00000 0.00000 2.12355 A68 2.15632 -0.00000 0.00000 -0.00000 0.00000 2.15632 A69 2.10725 0.00000 -0.00000 0.00000 -0.00000 2.10725 A70 2.10143 0.00000 -0.00000 0.00000 0.00000 2.10143 A71 2.07443 -0.00000 0.00000 -0.00000 0.00000 2.07443 A72 2.10697 0.00000 -0.00000 0.00000 0.00000 2.10697 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A75 2.08884 0.00000 -0.00000 0.00000 -0.00000 2.08884 A76 2.09973 -0.00000 0.00000 -0.00000 0.00000 2.09973 A77 2.09460 0.00000 0.00000 -0.00000 0.00000 2.09460 A78 2.08907 0.00000 -0.00000 -0.00000 -0.00000 2.08907 A79 2.10003 0.00000 0.00000 0.00000 0.00000 2.10004 A80 2.09408 -0.00000 0.00000 -0.00000 0.00000 2.09408 A81 2.09658 -0.00000 0.00000 -0.00000 0.00000 2.09658 A82 2.09249 0.00000 -0.00000 0.00000 -0.00000 2.09249 A83 2.09412 0.00000 -0.00000 0.00000 0.00000 2.09412 A84 3.14110 0.00000 -0.00000 0.00000 0.00000 3.14110 A85 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00688 -0.00000 -0.00000 -0.00000 -0.00001 0.00687 D2 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 D3 -0.00551 0.00000 0.00000 0.00000 0.00001 -0.00550 D4 3.12241 0.00000 0.00000 0.00000 0.00000 3.12242 D5 -2.83878 -0.00000 0.00000 -0.00000 -0.00000 -2.83878 D6 -0.75326 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 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.521673D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758883 -1.708870 2.595366 2 9 0 -3.549901 -0.981875 1.771359 3 9 0 -6.992974 -0.952894 -1.393282 4 8 0 -0.814894 0.231204 -1.270362 5 7 0 -2.111731 2.017692 0.699444 6 7 0 1.553707 -1.055947 0.250851 7 7 0 -1.844000 2.724648 -0.423008 8 7 0 -3.651472 3.571096 0.627004 9 7 0 8.626133 1.001707 -1.667495 10 6 0 -1.512632 -0.224612 -0.138024 11 6 0 -0.879755 -1.584674 0.284824 12 6 0 -1.359981 0.815567 0.999497 13 6 0 -2.998399 -0.432616 -0.467550 14 6 0 -0.817421 -2.562686 -0.892879 15 6 0 0.487349 -1.413737 0.896256 16 6 0 -3.943223 -0.796316 0.490259 17 6 0 -3.470651 -0.255241 -1.767948 18 6 0 2.655984 -0.987362 1.076715 19 6 0 -5.286857 -0.977085 0.213075 20 6 0 -4.810286 -0.426548 -2.099272 21 6 0 -3.195494 2.528517 1.301676 22 6 0 2.413457 -1.305264 2.384418 23 6 0 -5.696579 -0.784502 -1.096951 24 6 0 3.950457 -0.574593 0.500783 25 6 0 -2.794223 3.643733 -0.420062 26 6 0 5.148901 -0.723935 1.209478 27 6 0 3.985172 -0.018220 -0.783541 28 6 0 6.353257 -0.318234 0.657518 29 6 0 5.184390 0.388957 -1.346580 30 6 0 6.374174 0.241649 -0.625179 31 6 0 7.619623 0.661804 -1.202089 32 1 0 -1.533292 -2.001977 1.055950 33 1 0 -0.304796 1.077918 1.097341 34 1 0 -1.724113 0.427685 1.949761 35 1 0 -0.155893 -2.177019 -1.669261 36 1 0 -1.812398 -2.713200 -1.318446 37 1 0 -0.436368 -3.529169 -0.554823 38 1 0 -1.006736 1.179339 -1.369360 39 1 0 -2.756413 0.018057 -2.534807 40 1 0 -5.984389 -1.255960 0.992376 41 1 0 -5.164698 -0.286455 -3.113111 42 1 0 -3.603708 2.118373 2.213977 43 1 0 3.097931 -1.312024 3.219590 44 1 0 -2.863459 4.390519 -1.197661 45 1 0 5.150323 -1.171877 2.197009 46 1 0 3.058062 0.092249 -1.333359 47 1 0 7.277067 -0.438513 1.211739 48 1 0 5.203464 0.821505 -2.340446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446698 0.000000 3 F 8.750549 4.676596 0.000000 4 O 4.602664 4.266602 6.291730 0.000000 5 N 5.071707 3.494959 6.085262 2.958625 0.000000 6 N 2.560235 5.325809 8.703996 3.095338 4.804573 7 N 5.961683 4.632889 6.401381 2.827424 1.353280 8 N 7.155678 4.695681 5.976092 4.775044 2.188405 9 N 9.349483 12.806878 15.743322 9.480738 11.042480 10 C 3.851522 2.893036 5.669234 1.405986 2.467428 11 C 2.835343 3.114937 6.370764 2.391699 3.829715 12 C 3.661853 2.936379 6.370515 2.406420 1.449229 13 C 5.012728 2.370349 4.133316 2.419268 2.855182 14 C 3.921937 4.130808 6.401507 2.819277 5.019023 15 C 1.745798 4.153515 7.836427 3.015941 4.309136 16 C 5.232019 1.352905 3.587928 3.733902 3.364040 17 C 6.248240 3.613997 3.610243 2.745408 3.619518 18 C 2.534929 6.244643 9.960144 4.363562 5.648344 19 C 6.539251 2.333515 2.343459 4.864052 4.391659 20 C 7.395919 4.108375 2.353634 4.133144 4.592310 21 C 5.938533 3.559362 5.814110 4.190499 1.340958 22 C 1.716103 6.003503 10.142787 5.112768 5.861612 23 C 7.494042 3.588090 1.340451 4.989246 4.891877 24 C 3.982463 7.618111 11.112574 5.147314 6.596176 25 C 7.097023 5.173938 6.301242 4.035605 2.088803 26 C 4.707763 8.720745 12.419819 6.529070 7.777752 27 C 4.968324 8.014578 11.034722 4.831133 6.596697 28 C 6.081624 9.987672 13.517784 7.443185 8.781477 29 C 6.286886 9.374890 12.251161 6.001842 7.750638 30 C 6.760763 10.282396 13.442380 7.217969 8.770379 31 C 8.192100 11.674816 14.702782 8.445778 10.007673 32 H 2.776649 2.370470 6.075150 3.303774 4.076693 33 H 3.337915 3.902275 7.420184 2.565764 2.075214 34 H 3.338704 2.313480 6.390840 3.351786 2.059529 35 H 4.386687 4.978506 6.951282 2.528427 5.199198 36 H 4.789373 3.945035 5.471988 3.109155 5.151973 37 H 3.829596 4.646925 7.094314 3.846516 5.928549 38 H 5.213273 4.582865 6.354687 0.972400 2.490744 39 H 6.454322 4.491387 4.493804 2.326747 3.856752 40 H 6.945965 2.570734 2.607768 5.835693 5.079378 41 H 8.348580 5.191265 2.597027 4.752314 5.400489 42 H 5.815965 3.132147 5.825129 4.845565 2.128366 43 H 2.453220 6.811757 11.101078 6.152352 6.676731 44 H 8.044312 6.176480 6.755978 4.637004 3.129602 45 H 4.442048 8.712701 12.664826 7.040960 8.071770 46 H 4.895419 7.379579 10.105406 3.875960 5.879318 47 H 6.783432 10.855028 14.514985 8.490535 9.718277 48 H 7.107696 9.837709 12.361178 6.141186 8.011484 6 7 8 9 10 6 N 0.000000 7 N 5.127513 0.000000 8 N 6.974590 2.255207 0.000000 9 N 7.611387 10.683677 12.751709 0.000000 10 C 3.200745 2.981469 4.423495 10.326553 0.000000 11 C 2.490471 4.472254 5.863572 10.043049 1.558557 12 C 3.542966 2.429482 3.603141 10.337793 1.548945 13 C 4.650409 3.361984 4.201698 11.773992 1.536020 14 C 3.033253 5.406528 6.925690 10.123519 2.553373 15 C 1.296797 4.929693 6.484666 8.868315 2.546306 16 C 5.508262 4.199760 4.379282 12.879344 2.574754 17 C 5.473650 3.651657 4.517671 12.162327 2.547829 18 C 1.379048 6.023125 7.795241 6.865112 4.408485 19 C 6.841123 5.095164 4.850956 14.178274 3.864487 20 C 6.813194 4.640985 4.975599 13.519012 3.842108 21 C 6.042145 2.199896 1.322903 12.284055 3.533339 22 C 2.313749 6.499828 7.978142 7.767719 4.790062 23 C 7.379492 5.254589 5.111333 14.444935 4.328791 24 C 2.457353 6.731576 8.659792 5.389628 5.511434 25 C 6.437516 1.321988 1.355175 11.788169 4.084865 26 C 3.735588 7.966077 9.809849 4.831766 6.814771 27 C 2.838814 6.452329 8.555183 4.833234 5.539416 28 C 4.872914 8.810317 10.734171 3.509116 7.906571 29 C 4.221540 7.463692 9.596536 3.510561 6.832802 30 C 5.068342 8.587464 10.637987 2.595271 7.915581 31 C 6.469702 9.717122 11.783342 1.159827 9.236669 32 H 3.327569 4.962342 5.977443 10.938610 2.141267 33 H 2.953635 2.718884 4.199690 9.349418 2.163696 34 H 3.978889 3.304609 3.917325 10.979145 2.197513 35 H 2.804703 5.331903 7.108638 9.339608 2.827953 36 H 4.066921 5.511171 6.830765 11.085365 2.770618 37 H 3.275108 6.411632 7.883360 10.192929 3.500308 38 H 3.765295 1.996140 4.086637 9.639118 1.934735 39 H 5.243139 3.552158 4.839655 11.457843 2.711172 40 H 7.577120 5.915351 5.373683 15.021296 4.726319 41 H 7.552835 5.227852 5.582026 13.926097 4.710898 42 H 6.366246 3.227667 2.152016 12.879510 3.923530 43 H 3.356132 7.347512 8.724725 7.732915 5.806318 44 H 7.160554 2.101074 2.149842 11.988140 4.924125 45 H 4.091042 8.424247 10.120884 5.633837 7.123528 46 H 2.468027 5.638126 7.807896 5.651741 4.735025 47 H 5.836213 9.791416 11.655550 3.490587 8.895303 48 H 4.853903 7.547534 9.735292 3.492850 7.144996 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078111 0.000000 15 C 1.507329 2.897082 3.869496 2.494696 0.000000 16 C 3.169944 3.087172 1.393689 3.847567 4.491770 17 C 3.562865 3.641471 1.394819 3.623490 4.909772 18 C 3.672238 4.402782 5.887660 4.292492 2.217508 19 C 4.449366 4.387758 2.448824 4.869613 5.830854 20 C 4.740700 4.801023 2.438337 4.686304 6.165441 21 C 4.828558 2.528758 3.455042 6.032549 5.410089 22 C 3.915560 4.544751 6.179273 4.770781 2.436449 23 C 5.074581 5.075569 2.792875 5.197093 6.527616 24 C 4.939419 5.511988 7.017437 5.350464 3.585204 25 C 5.612334 3.474294 4.081736 6.530769 6.170852 26 C 6.159590 6.691763 8.323207 6.587708 4.722712 27 C 5.221369 5.696058 7.002987 5.436097 4.123585 28 C 7.352499 7.803621 9.419784 7.672022 5.972103 29 C 6.582595 6.965261 8.270775 6.703713 5.508377 30 C 7.535453 7.923768 9.398117 7.723664 6.301570 31 C 8.916110 9.246832 10.699518 9.037514 7.718825 32 H 1.093566 2.823434 2.632581 2.150535 2.110573 33 H 2.842562 1.091703 3.462093 4.180641 2.622265 34 H 2.744913 1.089057 2.864841 4.224335 3.064518 35 H 2.166401 4.186605 3.544981 1.090471 2.752860 36 H 2.171144 4.246145 2.707709 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726524 38 H 3.223696 2.422518 2.716318 3.776986 3.753578 39 H 3.747121 3.882957 2.129605 3.621582 4.933987 40 H 5.163910 5.067191 3.424239 5.653254 6.474374 41 H 5.620682 5.709980 3.422457 5.386045 7.020785 42 H 4.985390 2.864712 3.750271 6.271225 5.563176 43 H 4.950675 5.415574 7.178691 5.814339 3.496193 44 H 6.468058 4.457379 4.879949 7.254394 7.021523 45 H 6.339456 6.911441 8.605117 6.862632 4.847039 46 H 4.575696 5.048218 6.140507 4.718269 3.721256 47 H 8.288945 8.730197 10.411783 8.629151 6.866649 48 H 7.048921 7.364378 8.505945 7.056858 6.141196 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627968 6.794393 0.000000 19 C 1.383786 2.782824 7.989663 0.000000 20 C 2.755757 1.390590 8.133055 2.424285 0.000000 21 C 3.503143 4.153025 6.830213 4.224700 4.786063 22 C 6.652386 7.277872 1.367467 8.007326 8.547401 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896800 7.766723 1.475716 9.250554 9.139629 25 C 4.675781 4.180473 7.306992 5.288293 4.842669 26 C 9.120812 9.131343 2.510309 10.486274 10.498650 27 C 8.067678 7.524263 2.483250 9.374603 8.902693 28 C 10.308930 10.119093 3.780647 11.667214 11.499405 29 C 9.385743 8.689205 3.762905 10.674531 10.056100 30 C 10.429298 9.923377 4.269877 11.754473 11.300955 31 C 11.776653 11.142502 5.705297 13.086859 12.509680 32 H 2.753432 3.844327 4.310442 3.981218 4.814155 33 H 4.137566 4.473235 3.609990 5.461309 5.725486 34 H 2.924513 4.163910 4.685063 4.205069 5.162252 35 H 4.573153 3.832831 4.106376 5.595518 4.991235 36 H 3.389140 2.998903 5.355535 4.175107 3.850428 37 H 4.567133 4.625705 4.322655 5.534442 5.580568 38 H 3.998044 2.878849 4.908502 5.047148 4.192688 39 H 3.350037 1.083006 6.583921 3.865787 2.146102 40 H 2.151686 3.865191 8.644958 1.082420 3.409505 41 H 3.838781 2.163384 8.899943 3.399324 1.083099 42 H 3.403217 4.637615 7.079738 4.051970 5.151366 43 H 7.569217 8.314963 2.211930 8.913809 9.571534 44 H 5.560416 4.719852 8.034839 6.055923 5.273251 45 H 9.259946 9.533221 2.740589 10.625849 10.873236 46 H 7.289246 6.552382 2.671270 8.554098 7.922541 47 H 11.249153 11.154621 4.655520 12.615053 12.532638 48 H 9.710412 8.759418 4.630188 10.945420 10.094106 21 22 23 24 25 21 C 0.000000 22 C 6.879719 0.000000 23 C 4.794260 8.841030 0.000000 24 C 7.831688 2.538568 9.780702 0.000000 25 C 2.090241 7.712173 5.337707 8.008305 0.000000 26 C 8.956331 3.033328 11.088179 1.400292 9.210056 27 C 7.899111 3.763340 9.717084 1.400087 7.713767 28 C 9.984868 4.413438 12.185817 2.421515 10.026702 29 C 9.045079 4.946595 10.946909 2.421522 8.666619 30 C 10.026021 5.209404 12.123475 2.794359 9.781399 31 C 11.257008 6.620918 13.394928 4.229802 10.860556 32 H 4.832046 4.222211 4.842540 5.693606 5.970143 33 H 3.240698 3.837320 6.111862 4.603679 3.883705 34 H 2.645462 4.506831 5.150956 5.941788 4.135717 35 H 6.340955 4.877891 5.741589 4.913143 6.511716 36 H 6.021096 5.792352 4.342327 6.410440 6.494743 37 H 6.910493 4.659012 5.957929 5.393335 7.551699 38 H 3.707477 5.653478 5.091710 5.580992 3.188969 39 H 4.605845 7.257928 3.369882 7.385673 4.197512 40 H 4.711248 8.512581 2.161109 9.970311 6.014909 41 H 5.593941 9.417496 2.143793 9.809654 5.321471 42 H 1.080347 6.925071 4.875350 8.200763 3.149627 43 H 7.618094 1.079845 9.810924 2.943216 8.516107 44 H 3.134324 8.550969 5.900641 8.600378 1.080344 45 H 9.173178 2.746516 11.342642 2.161853 9.651682 46 H 7.210116 4.023732 8.801609 2.145956 6.906257 47 H 10.885122 5.077512 13.182005 3.404454 10.989012 48 H 9.312435 5.884864 11.087672 3.404658 8.695737 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805047 6.145930 8.074119 7.524359 8.389760 33 H 5.744742 4.810723 6.817064 6.048024 6.948026 34 H 7.008035 6.345526 8.214024 7.654722 8.499833 35 H 6.208013 4.753244 7.158074 5.933547 7.041437 36 H 7.668589 6.415673 8.736031 7.653706 8.731078 37 H 6.494407 5.650583 7.607818 6.897211 7.785082 38 H 6.940080 5.166863 7.779489 6.241415 7.477359 39 H 8.778623 6.965430 9.658682 8.037774 9.330825 40 H 11.148109 10.201864 12.377762 11.529011 12.553621 41 H 11.191357 9.445579 12.119486 10.520477 11.815848 42 H 9.257207 8.434526 10.368258 9.638419 10.542344 43 H 2.931361 4.299556 4.260162 5.300619 5.284876 44 H 9.805604 8.155502 10.514842 8.989024 10.142718 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261777 3.316122 0.000000 34 H 9.863791 2.595876 1.778730 0.000000 35 H 8.290706 3.058536 4.274444 4.726639 0.000000 36 H 10.018344 2.494293 4.741463 4.533667 1.776111 37 H 9.103966 2.475913 4.896142 4.856740 1.774528 38 H 8.643488 4.034868 2.566636 3.477956 3.475487 39 H 10.481063 4.297686 4.508463 4.620042 3.511444 40 H 13.912679 4.513629 6.141317 4.679872 6.473332 41 H 12.961098 5.788885 6.573284 6.162816 5.545003 42 H 11.821771 4.754464 3.634864 2.541872 6.739240 43 H 6.625175 5.158062 4.668439 5.281209 5.936030 44 H 11.126471 6.907396 4.773585 5.187333 7.119401 45 H 4.584070 6.830944 6.002430 7.062407 6.641858 46 H 4.598855 5.583467 4.264816 5.810386 3.948659 47 H 2.674809 8.949364 7.732871 9.072828 8.159133 48 H 2.675666 8.055522 6.498081 8.157958 6.177729 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975367 4.812363 0.000000 39 H 3.135358 4.678222 2.401710 0.000000 40 H 4.986878 6.192079 6.023746 4.948128 0.000000 41 H 4.510857 6.278306 4.741083 2.495395 4.297308 42 H 6.247472 7.042231 4.523976 5.261196 4.306515 43 H 6.831428 5.626117 6.641811 8.315982 9.351586 44 H 7.182072 8.308157 3.713298 4.573603 6.813163 45 H 7.950698 6.658868 7.493769 9.290991 11.200001 46 H 5.620689 5.092330 4.207806 5.937769 9.433590 47 H 9.705381 8.495291 8.826148 10.719878 13.288437 48 H 7.922180 7.343331 6.295842 8.002684 11.857133 41 42 43 44 45 41 H 0.000000 42 H 6.049608 0.000000 43 H 10.460685 7.595449 0.000000 44 H 5.553264 4.165320 9.357846 0.000000 45 H 11.635334 9.351956 2.297308 10.328830 0.000000 46 H 8.421681 7.814598 4.764758 7.318329 4.294074 47 H 13.172887 11.222005 4.718015 11.487167 2.455936 48 H 10.455781 9.999546 6.316583 8.894890 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833374 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6008838478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5587449622 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3179 638. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1329 231. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000425 -0.000003101 -0.000001947 2 9 0.000000287 -0.000001927 -0.000000340 3 9 -0.000000346 0.000001551 0.000000128 4 8 -0.000000167 0.000001458 0.000000441 5 7 -0.000000060 -0.000000634 0.000002269 6 7 0.000000174 -0.000000489 -0.000001259 7 7 0.000000201 0.000000641 0.000003575 8 7 0.000000333 -0.000000348 0.000004754 9 7 -0.000000300 0.000001674 -0.000000141 10 6 -0.000000093 0.000000106 0.000000163 11 6 0.000000024 -0.000000283 -0.000001517 12 6 0.000000154 -0.000001100 0.000001116 13 6 -0.000000127 0.000000478 0.000000138 14 6 -0.000000198 0.000000946 -0.000002508 15 6 -0.000000065 -0.000000769 -0.000001398 16 6 0.000000241 -0.000000473 -0.000000239 17 6 -0.000000291 0.000001956 0.000000360 18 6 0.000000441 -0.000001244 -0.000001214 19 6 -0.000000183 -0.000000219 -0.000000264 20 6 -0.000000320 0.000002294 0.000000386 21 6 0.000000272 -0.000001596 0.000003379 22 6 0.000000336 -0.000002367 -0.000001832 23 6 0.000000032 0.000001206 0.000000272 24 6 -0.000000029 -0.000000672 -0.000001192 25 6 -0.000000149 -0.000000099 0.000004192 26 6 0.000000041 -0.000001301 -0.000001578 27 6 -0.000000115 0.000000685 -0.000000415 28 6 0.000000070 -0.000000771 -0.000001203 29 6 -0.000000273 0.000001306 -0.000000287 30 6 -0.000000097 0.000000573 -0.000000612 31 6 -0.000000027 0.000001229 -0.000000446 32 1 0.000000164 -0.000001196 -0.000001796 33 1 0.000000176 -0.000001194 0.000001298 34 1 0.000000284 -0.000002093 0.000000836 35 1 -0.000000268 0.000001779 -0.000002228 36 1 -0.000000230 0.000001407 -0.000002546 37 1 -0.000000100 0.000000561 -0.000003660 38 1 -0.000000158 0.000001474 0.000001513 39 1 -0.000000424 0.000002734 0.000000563 40 1 0.000000190 -0.000001044 -0.000000291 41 1 -0.000000488 0.000003397 0.000000612 42 1 0.000000296 -0.000002342 0.000003015 43 1 0.000000475 -0.000003489 -0.000001814 44 1 -0.000000166 0.000001308 0.000005302 45 1 0.000000355 -0.000002421 -0.000001915 46 1 -0.000000166 0.000001355 -0.000000317 47 1 0.000000204 -0.000001367 -0.000001482 48 1 -0.000000332 0.000002425 0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005302 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000088 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 DE= 3.73D-11 DEPred=-1.52D-11 R=-2.45D+00 Trust test=-2.45D+00 RLast= 2.72D-05 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00172 0.00310 0.00323 0.00526 0.00562 Eigenvalues --- 0.00818 0.00966 0.01189 0.01380 0.01499 Eigenvalues --- 0.01694 0.01819 0.01906 0.02078 0.02100 Eigenvalues --- 0.02152 0.02159 0.02168 0.02194 0.02198 Eigenvalues --- 0.02207 0.02211 0.02216 0.02227 0.02248 Eigenvalues --- 0.02258 0.02277 0.02287 0.02313 0.02470 Eigenvalues --- 0.02483 0.02516 0.02811 0.02982 0.03896 Eigenvalues --- 0.04923 0.05085 0.05369 0.05571 0.05620 Eigenvalues --- 0.05692 0.05830 0.06316 0.06475 0.06808 Eigenvalues --- 0.07663 0.08285 0.08343 0.09307 0.12454 Eigenvalues --- 0.14581 0.15092 0.15743 0.15924 0.15995 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16016 Eigenvalues --- 0.16031 0.16055 0.16181 0.16314 0.17163 Eigenvalues --- 0.17560 0.19204 0.19380 0.21940 0.22087 Eigenvalues --- 0.22670 0.22861 0.23373 0.23965 0.24061 Eigenvalues --- 0.24170 0.24701 0.24857 0.24905 0.25022 Eigenvalues --- 0.25228 0.25351 0.25888 0.26588 0.27234 Eigenvalues --- 0.28001 0.28820 0.29441 0.30602 0.31655 Eigenvalues --- 0.32408 0.32801 0.33031 0.34507 0.34547 Eigenvalues --- 0.34587 0.34683 0.34828 0.34868 0.35066 Eigenvalues --- 0.35440 0.35487 0.35522 0.35563 0.35641 Eigenvalues --- 0.35720 0.35734 0.35997 0.36073 0.36200 Eigenvalues --- 0.36284 0.40351 0.41877 0.42014 0.42666 Eigenvalues --- 0.43031 0.43546 0.44470 0.45677 0.46306 Eigenvalues --- 0.46743 0.46993 0.47275 0.47725 0.47830 Eigenvalues --- 0.48125 0.48841 0.49636 0.49887 0.51753 Eigenvalues --- 0.52684 0.53707 0.54782 0.56266 0.60920 Eigenvalues --- 0.64866 0.66282 1.28548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.82433897D-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: 0.40254 0.59746 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 -0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 -0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 -0.00000 0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 -0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 -0.00000 0.00000 0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 0.00000 -0.00000 0.00000 0.00000 2.63583 R26 2.06069 0.00000 -0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 -0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 -0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 -0.00000 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2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 -0.00000 0.00000 0.00000 2.71260 A1 1.56136 0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 0.00000 0.00000 -0.00000 0.00000 1.87569 A3 2.09721 -0.00000 -0.00000 0.00000 -0.00000 2.09721 A4 1.91070 0.00000 0.00000 -0.00000 0.00000 1.91070 A5 2.26821 -0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 0.00000 -0.00000 1.79173 A8 1.79082 -0.00000 -0.00000 0.00000 0.00000 1.79082 A9 1.87538 0.00000 0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 -0.00000 -0.00000 0.00000 0.00000 1.92960 A12 1.92490 -0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 0.00000 -0.00000 0.00000 -0.00000 1.92177 A15 1.94445 0.00000 -0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 -0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85630 -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 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.154937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758881 -1.708873 2.595363 2 9 0 -3.549897 -0.981882 1.771359 3 9 0 -6.992978 -0.952891 -1.393274 4 8 0 -0.814896 0.231203 -1.270365 5 7 0 -2.111729 2.017691 0.699442 6 7 0 1.553707 -1.055949 0.250849 7 7 0 -1.843999 2.724644 -0.423012 8 7 0 -3.651464 3.571101 0.627006 9 7 0 8.626133 1.001711 -1.667490 10 6 0 -1.512632 -0.224614 -0.138026 11 6 0 -0.879755 -1.584676 0.284820 12 6 0 -1.359980 0.815565 0.999494 13 6 0 -2.998400 -0.432617 -0.467550 14 6 0 -0.817421 -2.562686 -0.892884 15 6 0 0.487348 -1.413740 0.896253 16 6 0 -3.943222 -0.796320 0.490260 17 6 0 -3.470655 -0.255239 -1.767947 18 6 0 2.655983 -0.987363 1.076715 19 6 0 -5.286857 -0.977087 0.213078 20 6 0 -4.810290 -0.426544 -2.099268 21 6 0 -3.195488 2.528520 1.301678 22 6 0 2.413455 -1.305264 2.384417 23 6 0 -5.696582 -0.784500 -1.096946 24 6 0 3.950457 -0.574593 0.500784 25 6 0 -2.794220 3.643733 -0.420063 26 6 0 5.148899 -0.723928 1.209483 27 6 0 3.985173 -0.018226 -0.783543 28 6 0 6.353256 -0.318226 0.657524 29 6 0 5.184392 0.388951 -1.346581 30 6 0 6.374174 0.241650 -0.625176 31 6 0 7.619624 0.661806 -1.202085 32 1 0 -1.533292 -2.001981 1.055945 33 1 0 -0.304795 1.077915 1.097338 34 1 0 -1.724112 0.427684 1.949758 35 1 0 -0.155894 -2.177018 -1.669266 36 1 0 -1.812398 -2.713201 -1.318451 37 1 0 -0.436367 -3.529169 -0.554830 38 1 0 -1.006736 1.179338 -1.369362 39 1 0 -2.756419 0.018061 -2.534807 40 1 0 -5.984387 -1.255964 0.992380 41 1 0 -5.164705 -0.286449 -3.113106 42 1 0 -3.603699 2.118379 2.213982 43 1 0 3.097928 -1.312024 3.219590 44 1 0 -2.863456 4.390518 -1.197663 45 1 0 5.150320 -1.171864 2.197016 46 1 0 3.058064 0.092237 -1.333364 47 1 0 7.277064 -0.438499 1.211748 48 1 0 5.203467 0.821494 -2.340449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446692 0.000000 3 F 8.750546 4.676596 0.000000 4 O 4.602665 4.266602 6.291731 0.000000 5 N 5.071706 3.494963 6.085261 2.958623 0.000000 6 N 2.560235 5.325806 8.703998 3.095340 4.804573 7 N 5.961682 4.632892 6.401379 2.827421 1.353280 8 N 7.155676 4.695690 5.976098 4.775045 2.188404 9 N 9.349483 12.806875 15.743325 9.480740 11.042476 10 C 3.851521 2.893035 5.669235 1.405986 2.467428 11 C 2.835342 3.114934 6.370764 2.391699 3.829715 12 C 3.661852 2.936380 6.370514 2.406420 1.449229 13 C 5.012726 2.370349 4.133316 2.419268 2.855182 14 C 3.921938 4.130806 6.401510 2.819276 5.019023 15 C 1.745798 4.153512 7.836427 3.015942 4.309136 16 C 5.232015 1.352905 3.587928 3.733902 3.364041 17 C 6.248240 3.613997 3.610243 2.745409 3.619516 18 C 2.534929 6.244639 9.960145 4.363564 5.648342 19 C 6.539247 2.333515 2.343459 4.864052 4.391660 20 C 7.395918 4.108375 2.353634 4.133145 4.592308 21 C 5.938531 3.559371 5.814114 4.190500 1.340958 22 C 1.716103 6.003497 10.142785 5.112769 5.861609 23 C 7.494039 3.588090 1.340451 4.989247 4.891876 24 C 3.982463 7.618107 11.112575 5.147316 6.596173 25 C 7.097021 5.173943 6.301243 4.035603 2.088803 26 C 4.707763 8.720739 12.419820 6.529071 7.777746 27 C 4.968324 8.014576 11.034725 4.831136 6.596697 28 C 6.081624 9.987667 13.517785 7.443186 8.781471 29 C 6.286886 9.374889 12.251165 6.001845 7.750638 30 C 6.760764 10.282393 13.442383 7.217971 8.770376 31 C 8.192101 11.674813 14.702786 8.445780 10.007670 32 H 2.776649 2.370467 6.075149 3.303774 4.076695 33 H 3.337914 3.902275 7.420183 2.565763 2.075213 34 H 3.338702 2.313481 6.390838 3.351786 2.059529 35 H 4.386688 4.978505 6.951286 2.528425 5.199197 36 H 4.789373 3.945034 5.471992 3.109154 5.151973 37 H 3.829597 4.646923 7.094317 3.846515 5.928549 38 H 5.213272 4.582867 6.354689 0.972400 2.490742 39 H 6.454323 4.491387 4.493804 2.326748 3.856748 40 H 6.945959 2.570733 2.607768 5.835693 5.079380 41 H 8.348580 5.191265 2.597027 4.752315 5.400485 42 H 5.815962 3.132160 5.825136 4.845568 2.128366 43 H 2.453220 6.811750 11.101075 6.152352 6.676726 44 H 8.044311 6.176485 6.755977 4.637002 3.129602 45 H 4.442048 8.712695 12.664826 7.040961 8.071762 46 H 4.895420 7.379579 10.105411 3.875964 5.879323 47 H 6.783431 10.855022 14.514986 8.490536 9.718269 48 H 7.107696 9.837708 12.361183 6.141190 8.011486 6 7 8 9 10 6 N 0.000000 7 N 5.127512 0.000000 8 N 6.974589 2.255207 0.000000 9 N 7.611387 10.683675 12.751701 0.000000 10 C 3.200746 2.981467 4.423497 10.326553 0.000000 11 C 2.490471 4.472252 5.863574 10.043049 1.558557 12 C 3.542965 2.429482 3.603141 10.337790 1.548945 13 C 4.650410 3.361982 4.201703 11.773994 1.536020 14 C 3.033254 5.406525 6.925692 10.123520 2.553372 15 C 1.296797 4.929692 6.484666 8.868315 2.546306 16 C 5.508262 4.199760 4.379290 12.879343 2.574754 17 C 5.473654 3.651652 4.517673 12.162332 2.547829 18 C 1.379048 6.023124 7.795237 6.865112 4.408485 19 C 6.841123 5.095164 4.850965 14.178275 3.864487 20 C 6.813197 4.640981 4.975602 13.519017 3.842108 21 C 6.042144 2.199896 1.322903 12.284048 3.533341 22 C 2.313749 6.499826 7.978137 7.767719 4.790061 23 C 7.379493 5.254586 5.111339 14.444938 4.328791 24 C 2.457353 6.731574 8.659787 5.389628 5.511434 25 C 6.437515 1.321988 1.355175 11.788164 4.084865 26 C 3.735588 7.966072 9.809838 4.831766 6.814770 27 C 2.838813 6.452331 8.555182 4.833234 5.539418 28 C 4.872914 8.810312 10.734161 3.509116 7.906570 29 C 4.221539 7.463694 9.596535 3.510561 6.832803 30 C 5.068342 8.587462 10.637980 2.595271 7.915582 31 C 6.469702 9.717120 11.783335 1.159827 9.236669 32 H 3.327569 4.962342 5.977447 10.938610 2.141268 33 H 2.953633 2.718885 4.199688 9.349415 2.163696 34 H 3.978888 3.304609 3.917325 10.979142 2.197513 35 H 2.804705 5.331898 7.108639 9.339610 2.827952 36 H 4.066922 5.511168 6.830770 11.085366 2.770618 37 H 3.275108 6.411629 7.883364 10.192929 3.500308 38 H 3.765296 1.996136 4.086637 9.639118 1.934735 39 H 5.243144 3.552151 4.839655 11.457849 2.711172 40 H 7.577119 5.915351 5.373693 15.021295 4.726319 41 H 7.552839 5.227846 5.582028 13.926104 4.710898 42 H 6.366246 3.227667 2.152016 12.879502 3.923534 43 H 3.356131 7.347509 8.724717 7.732915 5.806317 44 H 7.160553 2.101074 2.149841 11.988137 4.924124 45 H 4.091042 8.424240 10.120872 5.633837 7.123527 46 H 2.468026 5.638132 7.807901 5.651741 4.735028 47 H 5.836213 9.791410 11.655536 3.490588 8.895302 48 H 4.853902 7.547537 9.735293 3.492850 7.144998 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909993 3.078112 0.000000 15 C 1.507329 2.897081 3.869496 2.494697 0.000000 16 C 3.169943 3.087172 1.393689 3.847567 4.491769 17 C 3.562866 3.641470 1.394819 3.623493 4.909773 18 C 3.672238 4.402780 5.887660 4.292493 2.217508 19 C 4.449366 4.387758 2.448824 4.869614 5.830852 20 C 4.740701 4.801021 2.438337 4.686307 6.165442 21 C 4.828561 2.528758 3.455046 6.032552 5.410089 22 C 3.915560 4.544748 6.179271 4.770782 2.436449 23 C 5.074581 5.075568 2.792874 5.197095 6.527616 24 C 4.939419 5.511986 7.017438 5.350466 3.585204 25 C 5.612334 3.474294 4.081736 6.530768 6.170851 26 C 6.159591 6.691758 8.323207 6.587712 4.722712 27 C 5.221369 5.696059 7.002989 5.436096 4.123585 28 C 7.352500 7.803616 9.419784 7.672025 5.972103 29 C 6.582595 6.965262 8.270777 6.703712 5.508377 30 C 7.535453 7.923766 9.398118 7.723665 6.301570 31 C 8.916110 9.246830 10.699520 9.037515 7.718825 32 H 1.093566 2.823435 2.632581 2.150535 2.110572 33 H 2.842562 1.091703 3.462093 4.180640 2.622264 34 H 2.744914 1.089057 2.864840 4.224336 3.064517 35 H 2.166401 4.186604 3.544982 1.090471 2.752860 36 H 2.171144 4.246145 2.707710 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223696 2.422517 2.716319 3.776985 3.753578 39 H 3.747123 3.882955 2.129605 3.621586 4.933990 40 H 5.163909 5.067191 3.424239 5.653255 6.474372 41 H 5.620684 5.709978 3.422457 5.386049 7.020787 42 H 4.985394 2.864713 3.750278 6.271231 5.563177 43 H 4.950675 5.415570 7.178689 5.814340 3.496193 44 H 6.468058 4.457379 4.879949 7.254392 7.021522 45 H 6.339457 6.911435 8.605116 6.862638 4.847040 46 H 4.575695 5.048222 6.140510 4.718265 3.721255 47 H 8.288945 8.730191 10.411783 8.629155 6.866649 48 H 7.048921 7.364379 8.505948 7.056855 6.141196 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627966 6.794395 0.000000 19 C 1.383786 2.782825 7.989661 0.000000 20 C 2.755757 1.390590 8.133058 2.424285 0.000000 21 C 3.503151 4.153027 6.830209 4.224708 4.786066 22 C 6.652382 7.277872 1.367467 8.007322 8.547401 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896799 7.766726 1.475716 9.250554 9.139632 25 C 4.675784 4.180471 7.306990 5.288297 4.842667 26 C 9.120810 9.131345 2.510309 10.486272 10.498653 27 C 8.067679 7.524267 2.483249 9.374604 8.902698 28 C 10.308928 10.119096 3.780646 11.667213 11.499408 29 C 9.385744 8.689210 3.762905 10.674533 10.056105 30 C 10.429297 9.923381 4.269877 11.754473 11.300959 31 C 11.776653 11.142507 5.705297 13.086860 12.509684 32 H 2.753430 3.844327 4.310442 3.981216 4.814155 33 H 4.137565 4.473235 3.609987 5.461308 5.725485 34 H 2.924511 4.163908 4.685061 4.205068 5.162249 35 H 4.573154 3.832834 4.106378 5.595520 4.991239 36 H 3.389141 2.998906 5.355537 4.175109 3.850433 37 H 4.567134 4.625708 4.322656 5.534443 5.580571 38 H 3.998045 2.878851 4.908502 5.047150 4.192690 39 H 3.350037 1.083006 6.583925 3.865787 2.146102 40 H 2.151686 3.865191 8.644956 1.082420 3.409506 41 H 3.838781 2.163384 8.899946 3.399324 1.083099 42 H 3.403228 4.637620 7.079734 4.051981 5.151371 43 H 7.569212 8.314962 2.211930 8.913805 9.571533 44 H 5.560419 4.719849 8.034837 6.055926 5.273247 45 H 9.259943 9.533223 2.740589 10.625846 10.873238 46 H 7.289248 6.552387 2.671270 8.554101 7.922547 47 H 11.249150 11.154623 4.655520 12.615051 12.532641 48 H 9.710414 8.759424 4.630188 10.945423 10.094112 21 22 23 24 25 21 C 0.000000 22 C 6.879713 0.000000 23 C 4.794265 8.841028 0.000000 24 C 7.831683 2.538568 9.780703 0.000000 25 C 2.090242 7.712169 5.337708 8.008301 0.000000 26 C 8.956322 3.033328 11.088180 1.400292 9.210049 27 C 7.899111 3.763340 9.717087 1.400087 7.713769 28 C 9.984858 4.413438 12.185818 2.421515 10.026695 29 C 9.045077 4.946595 10.946913 2.421522 8.666619 30 C 10.026015 5.209404 12.123477 2.794359 9.781395 31 C 11.257001 6.620918 13.394931 4.229802 10.860551 32 H 4.832051 4.222210 4.842539 5.693605 5.970144 33 H 3.240696 3.837316 6.111861 4.603676 3.883705 34 H 2.645462 4.506827 5.150953 5.941785 4.135717 35 H 6.340956 4.877894 5.741592 4.913145 6.511713 36 H 6.021101 5.792353 4.342330 6.410442 6.494742 37 H 6.910497 4.659014 5.957932 5.393336 7.551699 38 H 3.707477 5.653477 5.091712 5.580992 3.188967 39 H 4.605845 7.257930 3.369882 7.385678 4.197507 40 H 4.711257 8.512575 2.161110 9.970309 6.014914 41 H 5.593942 9.417497 2.143793 9.809658 5.321467 42 H 1.080347 6.925064 4.875358 8.200757 3.149628 43 H 7.618086 1.079845 9.810921 2.943216 8.516103 44 H 3.134324 8.550966 5.900640 8.600376 1.080344 45 H 9.173166 2.746515 11.342641 2.161853 9.651673 46 H 7.210120 4.023733 8.801613 2.145956 6.906263 47 H 10.885110 5.077512 13.182005 3.404454 10.989002 48 H 9.312436 5.884864 11.087677 3.404658 8.695740 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805047 6.145930 8.074119 7.524358 8.389760 33 H 5.744736 4.810724 6.817058 6.048024 6.948023 34 H 7.008030 6.345526 8.214019 7.654722 8.499831 35 H 6.208018 4.753243 7.158078 5.933546 7.041439 36 H 7.668593 6.415672 8.736034 7.653706 8.731079 37 H 6.494411 5.650580 7.607821 6.897208 7.785082 38 H 6.940079 5.166865 7.779488 6.241417 7.477359 39 H 8.778628 6.965437 9.658687 8.037781 9.330832 40 H 11.148105 10.201864 12.377759 11.529012 12.553620 41 H 11.191362 9.445585 12.119491 10.520484 11.815854 42 H 9.257196 8.434525 10.368247 9.638416 10.542337 43 H 2.931360 4.299557 4.260162 5.300620 5.284877 44 H 9.805597 8.155504 10.514835 8.989025 10.142715 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261774 3.316123 0.000000 34 H 9.863788 2.595878 1.778730 0.000000 35 H 8.290709 3.058536 4.274442 4.726639 0.000000 36 H 10.018346 2.494292 4.741463 4.533668 1.776111 37 H 9.103967 2.475913 4.896141 4.856741 1.774528 38 H 8.643489 4.034869 2.566635 3.477955 3.475485 39 H 10.481070 4.297687 4.508462 4.620041 3.511448 40 H 13.912679 4.513627 6.141317 4.679870 6.473333 41 H 12.961105 5.788886 6.573283 6.162813 5.545008 42 H 11.821763 4.754471 3.634862 2.541872 6.739244 43 H 6.625175 5.158061 4.668435 5.281204 5.936033 44 H 11.126467 6.907396 4.773585 5.187333 7.119398 45 H 4.584070 6.830944 6.002422 7.062400 6.641865 46 H 4.598855 5.583467 4.264821 5.810389 3.948655 47 H 2.674809 8.949364 7.732864 9.072821 8.159138 48 H 2.675666 8.055521 6.498083 8.157960 6.177726 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975367 4.812362 0.000000 39 H 3.135361 4.678226 2.401712 0.000000 40 H 4.986880 6.192079 6.023747 4.948128 0.000000 41 H 4.510861 6.278311 4.741085 2.495395 4.297308 42 H 6.247480 7.042238 4.523977 5.261199 4.306527 43 H 6.831429 5.626120 6.641809 8.315984 9.351580 44 H 7.182070 8.308155 3.713296 4.573597 6.813167 45 H 7.950703 6.658875 7.493766 9.290995 11.199996 46 H 5.620686 5.092323 4.207812 5.937776 9.433592 47 H 9.705385 8.495296 8.826146 10.719883 13.288433 48 H 7.922178 7.343326 6.295846 8.002691 11.857135 41 42 43 44 45 41 H 0.000000 42 H 6.049612 0.000000 43 H 10.460686 7.595440 0.000000 44 H 5.553259 4.165320 9.357842 0.000000 45 H 11.635338 9.351942 2.297306 10.328821 0.000000 46 H 8.421687 7.814602 4.764759 7.318335 4.294074 47 H 13.172892 11.221991 4.718014 11.487158 2.455935 48 H 10.455788 9.999546 6.316584 8.894894 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833374 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6008813040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5587424329 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 -0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3611 233. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000416 -0.000002941 -0.000001885 2 9 0.000000258 -0.000001878 -0.000000383 3 9 -0.000000236 0.000001543 0.000000150 4 8 -0.000000170 0.000001300 0.000000452 5 7 0.000000043 -0.000000710 0.000002594 6 7 -0.000000089 -0.000000426 -0.000001287 7 7 0.000000232 0.000000661 0.000003424 8 7 0.000000220 -0.000000701 0.000004635 9 7 -0.000000241 0.000001683 -0.000000183 10 6 -0.000000027 0.000000139 0.000000104 11 6 0.000000050 -0.000000366 -0.000001456 12 6 0.000000207 -0.000001119 0.000001182 13 6 -0.000000062 0.000000519 0.000000090 14 6 -0.000000162 0.000000941 -0.000002544 15 6 0.000000183 -0.000000784 -0.000001535 16 6 0.000000091 -0.000000500 -0.000000147 17 6 -0.000000283 0.000001924 0.000000352 18 6 0.000000110 -0.000001242 -0.000001392 19 6 -0.000000001 -0.000000187 -0.000000134 20 6 -0.000000322 0.000002262 0.000000383 21 6 0.000000100 -0.000001376 0.000003265 22 6 0.000000350 -0.000002576 -0.000001583 23 6 -0.000000148 0.000001209 0.000000162 24 6 0.000000117 -0.000000630 -0.000001124 25 6 -0.000000196 0.000000243 0.000004391 26 6 0.000000269 -0.000001410 -0.000001474 27 6 -0.000000111 0.000000870 -0.000000635 28 6 0.000000095 -0.000000811 -0.000001324 29 6 -0.000000117 0.000001398 -0.000000217 30 6 -0.000000035 0.000000608 -0.000000684 31 6 -0.000000317 0.000001143 -0.000000300 32 1 0.000000156 -0.000001161 -0.000001814 33 1 0.000000200 -0.000001215 0.000001314 34 1 0.000000288 -0.000002087 0.000000819 35 1 -0.000000281 0.000001770 -0.000002218 36 1 -0.000000222 0.000001413 -0.000002540 37 1 -0.000000122 0.000000578 -0.000003646 38 1 -0.000000234 0.000001492 0.000001500 39 1 -0.000000364 0.000002734 0.000000554 40 1 0.000000159 -0.000001028 -0.000000308 41 1 -0.000000487 0.000003370 0.000000593 42 1 0.000000364 -0.000002358 0.000002911 43 1 0.000000517 -0.000003533 -0.000001789 44 1 -0.000000123 0.000001295 0.000005297 45 1 0.000000333 -0.000002480 -0.000001974 46 1 -0.000000217 0.000001405 -0.000000267 47 1 0.000000177 -0.000001444 -0.000001518 48 1 -0.000000372 0.000002463 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005297 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000069 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 24 DE= -3.64D-11 DEPred=-1.15D-11 R= 3.15D+00 Trust test= 3.15D+00 RLast= 2.03D-05 DXMaxT set to 1.26D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00123 0.00311 0.00319 0.00421 0.00563 Eigenvalues --- 0.00745 0.01003 0.01174 0.01420 0.01509 Eigenvalues --- 0.01672 0.01816 0.01922 0.02084 0.02100 Eigenvalues --- 0.02152 0.02157 0.02160 0.02192 0.02197 Eigenvalues --- 0.02209 0.02213 0.02216 0.02227 0.02247 Eigenvalues --- 0.02259 0.02276 0.02287 0.02309 0.02473 Eigenvalues --- 0.02494 0.02515 0.02747 0.02875 0.03886 Eigenvalues --- 0.04909 0.05143 0.05367 0.05563 0.05622 Eigenvalues --- 0.05696 0.05980 0.06388 0.06475 0.06831 Eigenvalues --- 0.07622 0.08293 0.08389 0.09319 0.12550 Eigenvalues --- 0.14833 0.15117 0.15724 0.15943 0.15995 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16013 Eigenvalues --- 0.16039 0.16051 0.16210 0.16281 0.17108 Eigenvalues --- 0.17416 0.19175 0.20655 0.21959 0.22227 Eigenvalues --- 0.22726 0.23051 0.23392 0.23957 0.24078 Eigenvalues --- 0.24179 0.24727 0.24858 0.24999 0.25180 Eigenvalues --- 0.25253 0.25375 0.25892 0.26517 0.27227 Eigenvalues --- 0.27982 0.28840 0.29482 0.30732 0.31645 Eigenvalues --- 0.32381 0.32735 0.33195 0.34511 0.34550 Eigenvalues --- 0.34610 0.34690 0.34844 0.35049 0.35143 Eigenvalues --- 0.35480 0.35491 0.35552 0.35564 0.35646 Eigenvalues --- 0.35718 0.35763 0.35982 0.36083 0.36212 Eigenvalues --- 0.36332 0.40146 0.41962 0.42026 0.42669 Eigenvalues --- 0.43162 0.43552 0.44708 0.45690 0.46317 Eigenvalues --- 0.46819 0.47094 0.47435 0.47719 0.47864 Eigenvalues --- 0.48156 0.48787 0.49752 0.50009 0.51923 Eigenvalues --- 0.52678 0.53799 0.54862 0.56289 0.60762 Eigenvalues --- 0.65078 0.66294 1.28661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.13256352D-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: 0.55349 0.44651 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 -0.00000 0.00000 -0.00000 3.24297 R3 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 -0.00000 0.00000 -0.00000 2.53308 R5 2.65693 0.00000 -0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 -0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 -0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 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-0.00000 0.00000 -0.00000 -0.00000 3.13973 D98 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00193 -0.00000 -0.00000 -0.00000 -0.00000 -0.00193 D100 3.13912 -0.00000 -0.00000 0.00000 0.00000 3.13912 D101 -3.13027 -0.00000 -0.00000 -0.00000 -0.00000 -3.13027 D102 0.02489 0.00000 0.00000 -0.00000 -0.00000 0.02489 D103 0.00963 -0.00000 0.00000 -0.00000 -0.00000 0.00963 D104 -3.11839 0.00000 0.00000 -0.00000 -0.00000 -3.11839 D105 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D106 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D107 -0.00762 -0.00000 -0.00000 0.00000 0.00000 -0.00762 D108 3.13607 0.00000 -0.00000 0.00000 -0.00000 3.13607 D109 -0.00514 0.00000 -0.00000 0.00000 0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D111 3.12309 -0.00000 -0.00000 -0.00000 -0.00000 3.12309 D112 -0.01174 -0.00000 -0.00000 0.00000 0.00000 -0.01174 D113 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D114 -3.13860 0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D115 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D116 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D117 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 -0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 0.00000 0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.117809D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708865 2.595366 2 9 0 -3.549900 -0.981883 1.771357 3 9 0 -6.992973 -0.952898 -1.393284 4 8 0 -0.814895 0.231213 -1.270359 5 7 0 -2.111738 2.017693 0.699449 6 7 0 1.553709 -1.055944 0.250850 7 7 0 -1.844003 2.724653 -0.423000 8 7 0 -3.651484 3.571091 0.627006 9 7 0 8.626139 1.001690 -1.667500 10 6 0 -1.512633 -0.224608 -0.138023 11 6 0 -0.879753 -1.584670 0.284823 12 6 0 -1.359985 0.815569 0.999501 13 6 0 -2.998399 -0.432614 -0.467550 14 6 0 -0.817417 -2.562679 -0.892881 15 6 0 0.487350 -1.413731 0.896256 16 6 0 -3.943222 -0.796321 0.490258 17 6 0 -3.470652 -0.255236 -1.767947 18 6 0 2.655986 -0.987358 1.076716 19 6 0 -5.286856 -0.977091 0.213072 20 6 0 -4.810285 -0.426544 -2.099272 21 6 0 -3.195505 2.528512 1.301678 22 6 0 2.413457 -1.305256 2.384419 23 6 0 -5.696578 -0.784504 -1.096953 24 6 0 3.950460 -0.574593 0.500783 25 6 0 -2.794232 3.643732 -0.420058 26 6 0 5.148902 -0.723928 1.209481 27 6 0 3.985177 -0.018231 -0.783546 28 6 0 6.353260 -0.318232 0.657520 29 6 0 5.184396 0.388942 -1.346586 30 6 0 6.374179 0.241640 -0.625181 31 6 0 7.619629 0.661790 -1.202093 32 1 0 -1.533290 -2.001975 1.055948 33 1 0 -0.304801 1.077922 1.097347 34 1 0 -1.724118 0.427685 1.949763 35 1 0 -0.155891 -2.177009 -1.669263 36 1 0 -1.812394 -2.713196 -1.318448 37 1 0 -0.436361 -3.529161 -0.554828 38 1 0 -1.006736 1.179348 -1.369354 39 1 0 -2.756414 0.018068 -2.534806 40 1 0 -5.984387 -1.255971 0.992372 41 1 0 -5.164698 -0.286449 -3.113111 42 1 0 -3.603721 2.118365 2.213976 43 1 0 3.097931 -1.312015 3.219592 44 1 0 -2.863468 4.390519 -1.197655 45 1 0 5.150323 -1.171862 2.197016 46 1 0 3.058068 0.092234 -1.333367 47 1 0 7.277068 -0.438506 1.211744 48 1 0 5.203471 0.821481 -2.340456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446697 0.000000 3 F 8.750549 4.676596 0.000000 4 O 4.602663 4.266602 6.291731 0.000000 5 N 5.071706 3.494961 6.085261 2.958624 0.000000 6 N 2.560235 5.325810 8.703998 3.095341 4.804580 7 N 5.961681 4.632893 6.401385 2.827423 1.353280 8 N 7.155678 4.695683 5.976086 4.775041 2.188404 9 N 9.349483 12.806882 15.743325 9.480743 11.042496 10 C 3.851522 2.893035 5.669235 1.405986 2.467428 11 C 2.835343 3.114935 6.370764 2.391699 3.829715 12 C 3.661852 2.936380 6.370514 2.406420 1.449229 13 C 5.012728 2.370349 4.133316 2.419268 2.855181 14 C 3.921937 4.130805 6.401507 2.819278 5.019023 15 C 1.745798 4.153514 7.836427 3.015941 4.309137 16 C 5.232019 1.352905 3.587928 3.733902 3.364040 17 C 6.248241 3.613997 3.610243 2.745409 3.619516 18 C 2.534929 6.244644 9.960146 4.363564 5.648350 19 C 6.539250 2.333515 2.343459 4.864052 4.391659 20 C 7.395919 4.108375 2.353634 4.133145 4.592308 21 C 5.938534 3.559363 5.814103 4.190496 1.340958 22 C 1.716103 6.003503 10.142787 5.112767 5.861612 23 C 7.494042 3.588090 1.340451 4.989247 4.891876 24 C 3.982463 7.618113 11.112576 5.147317 6.596185 25 C 7.097021 5.173939 6.301238 4.035601 2.088803 26 C 4.707763 8.720746 12.419821 6.529072 7.777758 27 C 4.968325 8.014583 11.034725 4.831138 6.596713 28 C 6.081624 9.987674 13.517786 7.443188 8.781485 29 C 6.286886 9.374895 12.251165 6.001849 7.750656 30 C 6.760764 10.282400 13.442383 7.217974 8.770393 31 C 8.192101 11.674821 14.702786 8.445783 10.007689 32 H 2.776649 2.370467 6.075150 3.303774 4.076693 33 H 3.337914 3.902275 7.420183 2.565764 2.075213 34 H 3.338704 2.313480 6.390838 3.351786 2.059529 35 H 4.386688 4.978503 6.951281 2.528427 5.199198 36 H 4.789373 3.945031 5.471987 3.109157 5.151973 37 H 3.829597 4.646922 7.094315 3.846516 5.928549 38 H 5.213271 4.582867 6.354689 0.972400 2.490742 39 H 6.454323 4.491387 4.493804 2.326748 3.856749 40 H 6.945964 2.570733 2.607768 5.835693 5.079379 41 H 8.348581 5.191265 2.597027 4.752315 5.400486 42 H 5.815967 3.132147 5.825119 4.845563 2.128366 43 H 2.453220 6.811756 11.101078 6.152350 6.676730 44 H 8.044311 6.176482 6.755975 4.637000 3.129602 45 H 4.442048 8.712701 12.664827 7.040961 8.071771 46 H 4.895420 7.379585 10.105410 3.875968 5.879338 47 H 6.783431 10.855029 14.514987 8.490537 9.718283 48 H 7.107696 9.837715 12.361182 6.141194 8.011506 6 7 8 9 10 6 N 0.000000 7 N 5.127518 0.000000 8 N 6.974596 2.255207 0.000000 9 N 7.611386 10.683691 12.751730 0.000000 10 C 3.200749 2.981470 4.423493 10.326558 0.000000 11 C 2.490471 4.472254 5.863570 10.043048 1.558557 12 C 3.542972 2.429482 3.603140 10.337805 1.548945 13 C 4.650411 3.361986 4.201694 11.773997 1.536020 14 C 3.033251 5.406528 6.925687 10.123513 2.553373 15 C 1.296797 4.929692 6.484666 8.868314 2.546306 16 C 5.508264 4.199764 4.379281 12.879348 2.574754 17 C 5.473653 3.651658 4.517663 12.162331 2.547829 18 C 1.379048 6.023128 7.795247 6.865112 4.408487 19 C 6.841124 5.095168 4.850953 14.178278 3.864487 20 C 6.813197 4.640987 4.975590 13.519016 3.842108 21 C 6.042152 2.199897 1.322903 12.284075 3.533337 22 C 2.313749 6.499825 7.978143 7.767719 4.790061 23 C 7.379493 5.254592 5.111327 14.444939 4.328791 24 C 2.457353 6.731582 8.659803 5.389628 5.511437 25 C 6.437520 1.321987 1.355175 11.788189 4.084862 26 C 3.735588 7.966080 9.809856 4.831766 6.814773 27 C 2.838813 6.452343 8.555201 4.833234 5.539422 28 C 4.872914 8.810323 10.734182 3.509116 7.906574 29 C 4.221539 7.463709 9.596558 3.510561 6.832808 30 C 5.068341 8.587476 10.638004 2.595271 7.915586 31 C 6.469702 9.717135 11.783362 1.159827 9.236674 32 H 3.327569 4.962343 5.977442 10.938609 2.141267 33 H 2.953643 2.718882 4.199690 9.349433 2.163696 34 H 3.978895 3.304609 3.917325 10.979157 2.197513 35 H 2.804702 5.331902 7.108634 9.339603 2.827952 36 H 4.066919 5.511173 6.830762 11.085360 2.770619 37 H 3.275103 6.411632 7.883358 10.192918 3.500308 38 H 3.765299 1.996139 4.086635 9.639126 1.934735 39 H 5.243143 3.552157 4.839646 11.457847 2.711172 40 H 7.577121 5.915355 5.373682 15.021300 4.726319 41 H 7.552837 5.227853 5.582016 13.926101 4.710898 42 H 6.366254 3.227668 2.152016 12.879531 3.923528 43 H 3.356131 7.347508 8.724725 7.732916 5.806317 44 H 7.160558 2.101074 2.149841 11.988161 4.924122 45 H 4.091042 8.424245 10.120886 5.633837 7.123529 46 H 2.468026 5.638146 7.807919 5.651741 4.735033 47 H 5.836213 9.791419 11.655558 3.490588 8.895305 48 H 4.853902 7.547555 9.735318 3.492850 7.145003 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909994 3.078111 0.000000 15 C 1.507329 2.897082 3.869496 2.494696 0.000000 16 C 3.169943 3.087172 1.393689 3.847565 4.491770 17 C 3.562866 3.641470 1.394819 3.623491 4.909773 18 C 3.672238 4.402787 5.887662 4.292491 2.217508 19 C 4.449366 4.387758 2.448824 4.869611 5.830853 20 C 4.740701 4.801022 2.438337 4.686305 6.165441 21 C 4.828557 2.528758 3.455037 6.032547 5.410089 22 C 3.915560 4.544751 6.179273 4.770781 2.436449 23 C 5.074581 5.075568 2.792875 5.197092 6.527616 24 C 4.939419 5.511996 7.017440 5.350461 3.585204 25 C 5.612332 3.474293 4.081732 6.530765 6.170850 26 C 6.159591 6.691768 8.323209 6.587708 4.722712 27 C 5.221369 5.696071 7.002992 5.436090 4.123584 28 C 7.352500 7.803627 9.419787 7.672020 5.972103 29 C 6.582595 6.965275 8.270780 6.703706 5.508377 30 C 7.535453 7.923779 9.398121 7.723659 6.301570 31 C 8.916109 9.246844 10.699523 9.037508 7.718825 32 H 1.093566 2.823434 2.632581 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180641 2.622266 34 H 2.744913 1.089057 2.864840 4.224336 3.064519 35 H 2.166401 4.186606 3.544979 1.090471 2.752860 36 H 2.171144 4.246145 2.707709 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726524 38 H 3.223696 2.422518 2.716320 3.776987 3.753577 39 H 3.747123 3.882956 2.129605 3.621586 4.933988 40 H 5.163909 5.067191 3.424239 5.653251 6.474373 41 H 5.620683 5.709979 3.422457 5.386047 7.020786 42 H 4.985388 2.864713 3.750265 6.271222 5.563178 43 H 4.950675 5.415573 7.178690 5.814340 3.496193 44 H 6.468056 4.457378 4.879946 7.254390 7.021522 45 H 6.339457 6.911442 8.605118 6.862635 4.847040 46 H 4.575694 5.048235 6.140512 4.718259 3.721255 47 H 8.288945 8.730202 10.411785 8.629151 6.866649 48 H 7.048920 7.364394 8.505951 7.056848 6.141195 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627969 6.794395 0.000000 19 C 1.383786 2.782825 7.989664 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503140 4.153017 6.830220 4.224696 4.786055 22 C 6.652385 7.277872 1.367467 8.007326 8.547402 23 C 2.365087 2.384347 8.633152 1.386048 1.385025 24 C 7.896803 7.766726 1.475716 9.250557 9.139632 25 C 4.675780 4.180466 7.306997 5.288292 4.842662 26 C 9.120814 9.131345 2.510309 10.486276 10.498652 27 C 8.067683 7.524267 2.483249 9.374607 8.902697 28 C 10.308932 10.119096 3.780646 11.667216 11.499408 29 C 9.385748 8.689210 3.762905 10.674536 10.056103 30 C 10.429301 9.923381 4.269877 11.754476 11.300958 31 C 11.776657 11.142507 5.705296 13.086863 12.509683 32 H 2.753431 3.844328 4.310442 3.981217 4.814156 33 H 4.137565 4.473235 3.609996 5.461309 5.725485 34 H 2.924512 4.163908 4.685069 4.205068 5.162250 35 H 4.573151 3.832830 4.106376 5.595516 4.991235 36 H 3.389138 2.998906 5.355535 4.175105 3.850430 37 H 4.567132 4.625707 4.322651 5.534441 5.580570 38 H 3.998046 2.878851 4.908504 5.047151 4.192691 39 H 3.350037 1.083006 6.583923 3.865787 2.146102 40 H 2.151686 3.865191 8.644959 1.082420 3.409506 41 H 3.838781 2.163384 8.899945 3.399324 1.083099 42 H 3.403213 4.637608 7.079746 4.051963 5.151356 43 H 7.569216 8.314963 2.211930 8.913809 9.571534 44 H 5.560416 4.719846 8.034843 6.055923 5.273244 45 H 9.259947 9.533223 2.740589 10.625849 10.873238 46 H 7.289252 6.552387 2.671270 8.554103 7.922545 47 H 11.249154 11.154623 4.655520 12.615055 12.532641 48 H 9.710418 8.759423 4.630188 10.945426 10.094110 21 22 23 24 25 21 C 0.000000 22 C 6.879721 0.000000 23 C 4.794254 8.841030 0.000000 24 C 7.831699 2.538568 9.780704 0.000000 25 C 2.090241 7.712172 5.337703 8.008314 0.000000 26 C 8.956339 3.033328 11.088181 1.400292 9.210062 27 C 7.899130 3.763341 9.717087 1.400087 7.713785 28 C 9.984879 4.413439 12.185819 2.421515 10.026711 29 C 9.045099 4.946595 10.946913 2.421522 8.666639 30 C 10.026037 5.209404 12.123478 2.794359 9.781415 31 C 11.257027 6.620918 13.394932 4.229802 10.860574 32 H 4.832045 4.222211 4.842540 5.693605 5.970140 33 H 3.240699 3.837319 6.111861 4.603688 3.883705 34 H 2.645462 4.506832 5.150954 5.941796 4.135717 35 H 6.340952 4.877893 5.741588 4.913141 6.511711 36 H 6.021093 5.792352 4.342326 6.410438 6.494739 37 H 6.910491 4.659012 5.957930 5.393328 7.551696 38 H 3.707475 5.653476 5.091713 5.580996 3.188965 39 H 4.605837 7.257928 3.369882 7.385676 4.197502 40 H 4.711246 8.512580 2.161110 9.970312 6.014909 41 H 5.593932 9.417496 2.143793 9.809657 5.321462 42 H 1.080347 6.925075 4.875341 8.200775 3.149627 43 H 7.618095 1.079845 9.810923 2.943216 8.516106 44 H 3.134324 8.550968 5.900637 8.600386 1.080344 45 H 9.173181 2.746515 11.342643 2.161853 9.651682 46 H 7.210138 4.023733 8.801613 2.145956 6.906279 47 H 10.885131 5.077512 13.182006 3.404454 10.989019 48 H 9.312460 5.884864 11.087677 3.404658 8.695763 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805047 6.145930 8.074119 7.524358 8.389759 33 H 5.744747 4.810740 6.817072 6.048041 6.948039 34 H 7.008041 6.345539 8.214031 7.654736 8.499845 35 H 6.208014 4.753237 7.158073 5.933539 7.041433 36 H 7.668589 6.415667 8.736029 7.653700 8.731074 37 H 6.494404 5.650570 7.607812 6.897197 7.785072 38 H 6.940082 5.166871 7.779493 6.241425 7.477366 39 H 8.778626 6.965435 9.658685 8.037779 9.330830 40 H 11.148109 10.201867 12.377763 11.529015 12.553624 41 H 11.191360 9.445582 12.119489 10.520481 11.815852 42 H 9.257216 8.434545 10.368270 9.638440 10.542362 43 H 2.931360 4.299557 4.260163 5.300620 5.284877 44 H 9.805608 8.155519 10.514851 8.989045 10.142734 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394177 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261791 3.316122 0.000000 34 H 9.863803 2.595875 1.778730 0.000000 35 H 8.290702 3.058536 4.274445 4.726639 0.000000 36 H 10.018340 2.494292 4.741464 4.533666 1.776111 37 H 9.103955 2.475914 4.896142 4.856740 1.774528 38 H 8.643496 4.034869 2.566635 3.477955 3.475487 39 H 10.481068 4.297688 4.508462 4.620041 3.511445 40 H 13.912683 4.513628 6.141317 4.679871 6.473329 41 H 12.961102 5.788887 6.573284 6.162814 5.545003 42 H 11.821790 4.754463 3.634866 2.541872 6.739237 43 H 6.625176 5.158062 4.668437 5.281209 5.936032 44 H 11.126489 6.907394 4.773585 5.187332 7.119397 45 H 4.584070 6.830944 6.002431 7.062409 6.641863 46 H 4.598855 5.583467 4.264838 5.810402 3.948648 47 H 2.674809 8.949364 7.732877 9.072833 8.159134 48 H 2.675666 8.055521 6.498102 8.157975 6.177718 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975370 4.812363 0.000000 39 H 3.135363 4.678226 2.401712 0.000000 40 H 4.986875 6.192077 6.023748 4.948128 0.000000 41 H 4.510860 6.278309 4.741085 2.495395 4.297308 42 H 6.247468 7.042229 4.523974 5.261189 4.306510 43 H 6.831428 5.626118 6.641807 8.315983 9.351585 44 H 7.182069 8.308153 3.713295 4.573594 6.813164 45 H 7.950700 6.658870 7.493768 9.290994 11.200000 46 H 5.620681 5.092314 4.207819 5.937774 9.433595 47 H 9.705380 8.495288 8.826150 10.719882 13.288437 48 H 7.922172 7.343315 6.295855 8.002689 11.857138 41 42 43 44 45 41 H 0.000000 42 H 6.049598 0.000000 43 H 10.460686 7.595453 0.000000 44 H 5.553256 4.165320 9.357844 0.000000 45 H 11.635337 9.351960 2.297306 10.328830 0.000000 46 H 8.421684 7.814620 4.764760 7.318351 4.294074 47 H 13.172890 11.222015 4.718014 11.487173 2.455935 48 H 10.455785 9.999570 6.316585 8.894916 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833377 0.0627950 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6006802265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5585413370 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1295 818. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1329 231. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.34D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000303 -0.000002568 -0.000001822 2 9 0.000000256 -0.000001891 -0.000000386 3 9 -0.000000258 0.000001556 0.000000154 4 8 -0.000000159 0.000001315 0.000000496 5 7 0.000000210 -0.000000686 0.000002809 6 7 -0.000000169 -0.000000197 -0.000001190 7 7 -0.000000431 0.000000049 0.000002973 8 7 0.000000059 -0.000000869 0.000004363 9 7 -0.000000355 0.000001683 -0.000000117 10 6 -0.000000032 0.000000082 0.000000139 11 6 0.000000038 -0.000000291 -0.000001497 12 6 0.000000192 -0.000001148 0.000001175 13 6 -0.000000079 0.000000507 0.000000089 14 6 -0.000000164 0.000000967 -0.000002555 15 6 0.000000376 -0.000001259 -0.000001634 16 6 0.000000126 -0.000000518 -0.000000130 17 6 -0.000000264 0.000001903 0.000000364 18 6 0.000000042 -0.000001125 -0.000001426 19 6 -0.000000047 -0.000000186 -0.000000180 20 6 -0.000000335 0.000002281 0.000000379 21 6 0.000000337 -0.000001319 0.000003342 22 6 0.000000427 -0.000002872 -0.000001630 23 6 -0.000000123 0.000001231 0.000000192 24 6 0.000000156 -0.000000602 -0.000001128 25 6 0.000000226 0.000000924 0.000004760 26 6 0.000000252 -0.000001396 -0.000001503 27 6 -0.000000124 0.000000827 -0.000000612 28 6 0.000000032 -0.000000825 -0.000001235 29 6 -0.000000191 0.000001372 -0.000000258 30 6 -0.000000150 0.000000587 -0.000000609 31 6 0.000000020 0.000001228 -0.000000463 32 1 0.000000171 -0.000001164 -0.000001811 33 1 0.000000199 -0.000001205 0.000001309 34 1 0.000000316 -0.000002097 0.000000826 35 1 -0.000000291 0.000001763 -0.000002203 36 1 -0.000000245 0.000001412 -0.000002550 37 1 -0.000000116 0.000000580 -0.000003646 38 1 -0.000000213 0.000001476 0.000001533 39 1 -0.000000378 0.000002723 0.000000543 40 1 0.000000164 -0.000001024 -0.000000311 41 1 -0.000000486 0.000003382 0.000000599 42 1 0.000000398 -0.000002326 0.000002941 43 1 0.000000519 -0.000003538 -0.000001794 44 1 -0.000000159 0.000001290 0.000005267 45 1 0.000000328 -0.000002474 -0.000001958 46 1 -0.000000218 0.000001385 -0.000000275 47 1 0.000000199 -0.000001412 -0.000001507 48 1 -0.000000356 0.000002470 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005267 RMS 0.000001454 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 0.000000075 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 25 DE= 2.86D-11 DEPred=-6.12D-12 R=-4.68D+00 Trust test=-4.68D+00 RLast= 2.98D-05 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00139 0.00309 0.00356 0.00445 0.00576 Eigenvalues --- 0.00753 0.00958 0.01171 0.01437 0.01502 Eigenvalues --- 0.01723 0.01838 0.01921 0.02078 0.02100 Eigenvalues --- 0.02151 0.02158 0.02164 0.02192 0.02195 Eigenvalues --- 0.02209 0.02215 0.02219 0.02223 0.02248 Eigenvalues --- 0.02260 0.02276 0.02287 0.02311 0.02463 Eigenvalues --- 0.02499 0.02549 0.02740 0.02908 0.03894 Eigenvalues --- 0.04932 0.05098 0.05346 0.05550 0.05619 Eigenvalues --- 0.05692 0.05896 0.06354 0.06491 0.06852 Eigenvalues --- 0.07640 0.08275 0.08360 0.09310 0.12424 Eigenvalues --- 0.14577 0.15121 0.15762 0.15929 0.15967 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16007 Eigenvalues --- 0.16018 0.16054 0.16168 0.16302 0.17152 Eigenvalues --- 0.17648 0.19127 0.19901 0.21956 0.21967 Eigenvalues --- 0.22691 0.22788 0.23350 0.23916 0.24075 Eigenvalues --- 0.24144 0.24666 0.24852 0.24919 0.25042 Eigenvalues --- 0.25238 0.25374 0.25885 0.26514 0.27172 Eigenvalues --- 0.28029 0.28811 0.29435 0.30574 0.31623 Eigenvalues --- 0.32409 0.32844 0.32887 0.34504 0.34543 Eigenvalues --- 0.34602 0.34695 0.34857 0.34925 0.35067 Eigenvalues --- 0.35440 0.35487 0.35520 0.35556 0.35639 Eigenvalues --- 0.35717 0.35763 0.35975 0.36076 0.36179 Eigenvalues --- 0.36331 0.40184 0.41948 0.42023 0.42665 Eigenvalues --- 0.43140 0.43544 0.44410 0.45728 0.46142 Eigenvalues --- 0.46740 0.46997 0.47243 0.47720 0.47793 Eigenvalues --- 0.48165 0.48844 0.49699 0.49868 0.51922 Eigenvalues --- 0.52659 0.53746 0.54815 0.56236 0.60787 Eigenvalues --- 0.64933 0.66657 1.28534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.46540936D-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= 1.38945593D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61497 R30 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62784 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 -0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 -0.00000 0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 -0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 -0.00000 0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 -0.00000 0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92178 A15 1.94445 -0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 -0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85630 0.00000 0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 -0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87472 -0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A23 1.87827 -0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 0.00000 0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 0.00000 0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 -0.00000 0.00000 0.00000 0.00000 2.10632 A29 2.03128 0.00000 0.00000 0.00000 0.00000 2.03128 A30 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 0.00000 0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 0.00000 0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 -0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11377 -0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18366 0.00000 0.00000 -0.00000 -0.00000 2.18365 A39 2.08228 0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13251 0.00000 0.00000 0.00000 0.00000 2.13251 A43 2.05890 -0.00000 0.00000 -0.00000 -0.00000 2.05890 A44 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A45 2.00355 0.00000 0.00000 0.00000 0.00000 2.00355 A46 2.07296 0.00000 0.00000 0.00000 0.00000 2.07296 A47 2.20659 -0.00000 0.00000 -0.00000 -0.00000 2.20659 A48 2.04676 0.00000 0.00000 0.00000 0.00000 2.04677 A49 2.11199 -0.00000 0.00000 0.00000 0.00000 2.11199 A50 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12442 A51 2.06676 -0.00000 0.00000 -0.00000 -0.00000 2.06675 A52 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A53 2.09606 0.00000 0.00000 0.00000 0.00000 2.09606 A54 1.92810 0.00000 0.00000 0.00000 0.00000 1.92810 A55 2.14125 -0.00000 0.00000 -0.00000 -0.00000 2.14124 A56 2.21382 -0.00000 0.00000 0.00000 0.00000 2.21383 A57 1.92114 -0.00000 0.00000 -0.00000 -0.00000 1.92114 A58 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A59 2.25062 0.00000 0.00000 -0.00000 -0.00000 2.25062 A60 2.06846 0.00000 0.00000 -0.00000 -0.00000 2.06846 A61 2.08445 -0.00000 0.00000 0.00000 0.00000 2.08445 A62 2.13027 0.00000 0.00000 -0.00000 -0.00000 2.13027 A63 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A64 2.08392 0.00000 0.00000 -0.00000 -0.00000 2.08392 A65 2.07764 0.00000 0.00000 0.00000 0.00000 2.07764 A66 2.00330 -0.00000 0.00000 0.00000 0.00000 2.00330 A67 2.12355 0.00000 0.00000 -0.00000 -0.00000 2.12355 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10725 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A71 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A72 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A73 2.07690 0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A75 2.08884 0.00000 0.00000 -0.00000 -0.00000 2.08884 A76 2.09973 -0.00000 0.00000 0.00000 0.00000 2.09973 A77 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A78 2.08907 0.00000 0.00000 -0.00000 -0.00000 2.08907 A79 2.10003 -0.00000 0.00000 0.00000 0.00000 2.10004 A80 2.09408 -0.00000 0.00000 0.00000 0.00000 2.09408 A81 2.09658 -0.00000 0.00000 0.00000 0.00000 2.09658 A82 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09249 A83 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A84 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D1 0.00688 -0.00000 0.00000 -0.00001 -0.00001 0.00687 D2 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 D3 -0.00551 0.00000 0.00000 0.00001 0.00001 -0.00550 D4 3.12242 0.00000 0.00000 -0.00000 -0.00000 3.12241 D5 -2.83878 0.00000 0.00000 -0.00003 -0.00003 -2.83880 D6 -0.75326 -0.00000 0.00000 -0.00003 -0.00003 -0.75328 D7 1.36095 0.00000 0.00000 -0.00002 -0.00002 1.36093 D8 3.03682 0.00000 0.00000 0.00000 0.00000 3.03683 D9 0.01047 0.00000 0.00000 0.00000 0.00000 0.01048 D10 -1.02959 0.00000 0.00000 0.00002 0.00002 -1.02957 D11 1.05562 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0.00000 0.00000 0.00963 D104 -3.11839 -0.00000 0.00000 0.00001 0.00001 -3.11839 D105 3.13232 -0.00000 0.00000 -0.00001 -0.00001 3.13231 D106 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D107 -0.00762 -0.00000 0.00000 -0.00000 -0.00000 -0.00762 D108 3.13607 0.00000 0.00000 -0.00000 -0.00000 3.13607 D109 -0.00514 0.00000 0.00000 -0.00000 -0.00000 -0.00514 D110 -3.13997 -0.00000 0.00000 0.00000 0.00000 -3.13997 D111 3.12309 0.00000 0.00000 -0.00000 -0.00000 3.12308 D112 -0.01174 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D113 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D116 0.00087 -0.00000 0.00000 0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000389 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-4.815601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758879 -1.708909 2.595357 2 9 0 -3.549887 -0.981817 1.771379 3 9 0 -6.992989 -0.952880 -1.393232 4 8 0 -0.814898 0.231167 -1.270393 5 7 0 -2.111696 2.017695 0.699406 6 7 0 1.553699 -1.055960 0.250848 7 7 0 -1.843994 2.724623 -0.423070 8 7 0 -3.651425 3.571113 0.626981 9 7 0 8.626114 1.001793 -1.667440 10 6 0 -1.512628 -0.224627 -0.138041 11 6 0 -0.879762 -1.584690 0.284818 12 6 0 -1.359950 0.815568 0.999463 13 6 0 -2.998400 -0.432621 -0.467549 14 6 0 -0.817433 -2.562712 -0.892876 15 6 0 0.487342 -1.413759 0.896251 16 6 0 -3.943220 -0.796286 0.490279 17 6 0 -3.470662 -0.255277 -1.767948 18 6 0 2.655976 -0.987382 1.076713 19 6 0 -5.286858 -0.977046 0.213110 20 6 0 -4.810301 -0.426577 -2.099256 21 6 0 -3.195436 2.528543 1.301662 22 6 0 2.413452 -1.305300 2.384412 23 6 0 -5.696590 -0.784494 -1.096918 24 6 0 3.950448 -0.574596 0.500789 25 6 0 -2.794208 3.643718 -0.420113 26 6 0 5.148899 -0.724009 1.209456 27 6 0 3.985151 -0.018132 -0.783496 28 6 0 6.353254 -0.318285 0.657507 29 6 0 5.184367 0.389067 -1.346524 30 6 0 6.374159 0.241690 -0.625149 31 6 0 7.619606 0.661869 -1.202046 32 1 0 -1.533304 -2.001981 1.055947 33 1 0 -0.304762 1.077911 1.097283 34 1 0 -1.724067 0.427704 1.949739 35 1 0 -0.155898 -2.177058 -1.669259 36 1 0 -1.812411 -2.713219 -1.318447 37 1 0 -0.436393 -3.529196 -0.554810 38 1 0 -1.006748 1.179297 -1.369413 39 1 0 -2.756427 0.017993 -2.534821 40 1 0 -5.984387 -1.255893 0.992424 41 1 0 -5.164720 -0.286509 -3.113096 42 1 0 -3.603623 2.118424 2.213985 43 1 0 3.097927 -1.312063 3.219584 44 1 0 -2.863461 4.390487 -1.197727 45 1 0 5.150328 -1.172025 2.196953 46 1 0 3.058034 0.092390 -1.333292 47 1 0 7.277070 -0.438619 1.211704 48 1 0 5.203432 0.821687 -2.340359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446692 0.000000 3 F 8.750536 4.676596 0.000000 4 O 4.602684 4.266600 6.291730 0.000000 5 N 5.071727 3.494937 6.085266 2.958628 0.000000 6 N 2.560236 5.325797 8.703994 3.095339 4.804548 7 N 5.961716 4.632858 6.401359 2.827423 1.353280 8 N 7.155691 4.695650 5.976104 4.775055 2.188405 9 N 9.349479 12.806842 15.743327 9.480729 11.042400 10 C 3.851533 2.893035 5.669234 1.405986 2.467429 11 C 2.835343 3.114946 6.370759 2.391699 3.829715 12 C 3.661871 2.936371 6.370520 2.406419 1.449229 13 C 5.012729 2.370348 4.133316 2.419268 2.855183 14 C 3.921927 4.130834 6.401516 2.819270 5.019024 15 C 1.745797 4.153510 7.836421 3.015950 4.309132 16 C 5.232014 1.352904 3.587928 3.733902 3.364030 17 C 6.248239 3.613996 3.610243 2.745409 3.619533 18 C 2.534929 6.244625 9.960138 4.363569 5.648323 19 C 6.539240 2.333515 2.343459 4.864051 4.391652 20 C 7.395913 4.108375 2.353634 4.133145 4.592324 21 C 5.938540 3.559340 5.814136 4.190509 1.340958 22 C 1.716103 6.003488 10.142777 5.112785 5.861612 23 C 7.494032 3.588091 1.340450 4.989246 4.891881 24 C 3.982461 7.618088 11.112570 5.147316 6.596136 25 C 7.097049 5.173902 6.301225 4.035610 2.088803 26 C 4.707763 8.720729 12.419815 6.529080 7.777746 27 C 4.968321 8.014542 11.034722 4.831116 6.596601 28 C 6.081622 9.987652 13.517782 7.443191 8.781454 29 C 6.286882 9.374852 12.251163 6.001825 7.750535 30 C 6.760760 10.282364 13.442380 7.217963 8.770313 31 C 8.192096 11.674782 14.702785 8.445770 10.007599 32 H 2.776648 2.370483 6.075134 3.303772 4.076696 33 H 3.337952 3.902272 7.420186 2.565757 2.075214 34 H 3.338706 2.313478 6.390853 3.351786 2.059529 35 H 4.386676 4.978529 6.951303 2.528422 5.199199 36 H 4.789366 3.945073 5.471999 3.109139 5.151975 37 H 3.829578 4.646950 7.094315 3.846511 5.928549 38 H 5.213308 4.582854 6.354670 0.972400 2.490750 39 H 6.454324 4.491387 4.493804 2.326748 3.856774 40 H 6.945953 2.570735 2.607767 5.835693 5.079367 41 H 8.348574 5.191265 2.597028 4.752314 5.400507 42 H 5.815956 3.132136 5.825180 4.845577 2.128365 43 H 2.453221 6.811739 11.101066 6.152369 6.676732 44 H 8.044344 6.176440 6.755945 4.637007 3.129602 45 H 4.442049 8.712694 12.664817 7.040977 8.071800 46 H 4.895414 7.379534 10.105407 3.875928 5.879181 47 H 6.783432 10.855013 14.514983 8.490545 9.718274 48 H 7.107691 9.837664 12.361183 6.141160 8.011349 6 7 8 9 10 6 N 0.000000 7 N 5.127503 0.000000 8 N 6.974568 2.255207 0.000000 9 N 7.611388 10.683621 12.751617 0.000000 10 C 3.200736 2.981462 4.423500 10.326532 0.000000 11 C 2.490471 4.472251 5.863573 10.043052 1.558557 12 C 3.542936 2.429483 3.603141 10.337724 1.548945 13 C 4.650404 3.361966 4.201704 11.773981 1.536019 14 C 3.033261 5.406519 6.925697 10.123549 2.553373 15 C 1.296797 4.929700 6.484662 8.868315 2.546306 16 C 5.508255 4.199733 4.379270 12.879324 2.574754 17 C 5.473649 3.651650 4.517700 12.162332 2.547828 18 C 1.379047 6.023127 7.795219 6.865110 4.408479 19 C 6.841117 5.095135 4.850947 14.178261 3.864487 20 C 6.813193 4.640974 4.975629 13.519022 3.842108 21 C 6.042115 2.199896 1.322903 12.283956 3.533346 22 C 2.313750 6.499852 7.978138 7.767713 4.790065 23 C 7.379489 5.254566 5.111344 14.444936 4.328791 24 C 2.457353 6.731561 8.659751 5.389627 5.511423 25 C 6.437504 1.321988 1.355175 11.788102 4.084862 26 C 3.735583 7.966100 9.809844 4.831765 6.814769 27 C 2.838822 6.452251 8.555081 4.833234 5.539388 28 C 4.872911 8.810324 10.734148 3.509114 7.906565 29 C 4.221546 7.463608 9.596424 3.510562 6.832773 30 C 5.068343 8.587422 10.637914 2.595271 7.915563 31 C 6.469703 9.717071 11.783258 1.159827 9.236649 32 H 3.327571 4.962338 5.977443 10.938614 2.141267 33 H 2.953597 2.718891 4.199690 9.349333 2.163694 34 H 3.978850 3.304610 3.917323 10.979063 2.197515 35 H 2.804709 5.331897 7.108649 9.339638 2.827955 36 H 4.066926 5.511154 6.830775 11.085392 2.770617 37 H 3.275125 6.411625 7.883365 10.192980 3.500308 38 H 3.765303 1.996141 4.086648 9.639106 1.934733 39 H 5.243140 3.552164 4.839697 11.457856 2.711172 40 H 7.577114 5.915318 5.373662 15.021278 4.726319 41 H 7.552836 5.227846 5.582068 13.926117 4.710897 42 H 6.366207 3.227667 2.152016 12.879394 3.923541 43 H 3.356132 7.347540 8.724720 7.732903 5.806322 44 H 7.160548 2.101073 2.149842 11.988086 4.924120 45 H 4.091031 8.424305 10.120920 5.633836 7.123534 46 H 2.468042 5.637999 7.807754 5.651742 4.734984 47 H 5.836208 9.791444 11.655550 3.490585 8.895302 48 H 4.853912 7.547409 9.735140 3.492851 7.144959 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526251 2.528758 0.000000 14 C 1.532114 3.909993 3.078118 0.000000 15 C 1.507330 2.897074 3.869494 2.494696 0.000000 16 C 3.169947 3.087171 1.393689 3.847586 4.491766 17 C 3.562856 3.641480 1.394819 3.623483 4.909769 18 C 3.672237 4.402756 5.887655 4.292496 2.217507 19 C 4.449367 4.387759 2.448823 4.869630 5.830848 20 C 4.740692 4.801031 2.438337 4.686301 6.165437 21 C 4.828561 2.528758 3.455057 6.032559 5.410079 22 C 3.915560 4.544747 6.179271 4.770778 2.436449 23 C 5.074577 5.075574 2.792875 5.197101 6.527611 24 C 4.939419 5.511947 7.017430 5.350476 3.585204 25 C 5.612333 3.474294 4.081725 6.530766 6.170855 26 C 6.159585 6.691749 8.323205 6.587697 4.722707 27 C 5.221377 5.695972 7.002971 5.436144 4.123589 28 C 7.352496 7.803593 9.419780 7.672020 5.972100 29 C 6.582603 6.965174 8.270759 6.703760 5.508381 30 C 7.535455 7.923708 9.398106 7.723687 6.301570 31 C 8.916112 9.246766 10.699507 9.037540 7.718826 32 H 1.093566 2.823442 2.632572 2.150535 2.110573 33 H 2.842564 1.091703 3.462094 4.180634 2.622262 34 H 2.744912 1.089057 2.864850 4.224338 3.064499 35 H 2.166401 4.186601 3.544995 1.090471 2.752857 36 H 2.171144 4.246147 2.707716 1.092585 3.447078 37 H 2.163944 4.705921 4.019984 1.092507 2.726525 38 H 3.223698 2.422524 2.716306 3.776977 3.753595 39 H 3.747109 3.882967 2.129605 3.621563 4.933985 40 H 5.163914 5.067191 3.424240 5.653278 6.474369 41 H 5.620672 5.709990 3.422457 5.386035 7.020781 42 H 4.985394 2.864710 3.750299 6.271241 5.563158 43 H 4.950675 5.415572 7.178688 5.814335 3.496194 44 H 6.468055 4.457379 4.879932 7.254387 7.021531 45 H 6.339443 6.911456 8.605118 6.862596 4.847029 46 H 4.575709 5.048100 6.140484 4.718345 3.721264 47 H 8.288939 8.730186 10.411782 8.629137 6.866645 48 H 7.048933 7.364268 8.505925 7.056925 6.141203 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627957 6.794392 0.000000 19 C 1.383785 2.782824 7.989652 0.000000 20 C 2.755758 1.390590 8.133054 2.424285 0.000000 21 C 3.503143 4.153060 6.830180 4.224707 4.786101 22 C 6.652376 7.277872 1.367467 8.007314 8.547399 23 C 2.365087 2.384347 8.633145 1.386048 1.385025 24 C 7.896787 7.766724 1.475716 9.250543 9.139631 25 C 4.675754 4.180479 7.306989 5.288264 4.842670 26 C 9.120804 9.131345 2.510308 10.486265 10.498652 27 C 8.067657 7.524262 2.483249 9.374588 8.902697 28 C 10.308919 10.119096 3.780646 11.667204 11.499409 29 C 9.385720 8.689206 3.762904 10.674516 10.056106 30 C 10.429280 9.923379 4.269875 11.754459 11.300960 31 C 11.776634 11.142506 5.705295 13.086846 12.509687 32 H 2.753430 3.844309 4.310442 3.981210 4.814136 33 H 4.137565 4.473238 3.609962 5.461309 5.725489 34 H 2.924519 4.163923 4.685022 4.205078 5.162266 35 H 4.573176 3.832837 4.106377 5.595542 4.991247 36 H 3.389169 2.998888 5.355538 4.175135 3.850421 37 H 4.567148 4.625693 4.322665 5.534454 5.580558 38 H 3.998031 2.878838 4.908521 5.047132 4.192675 39 H 3.350038 1.083006 6.583925 3.865787 2.146103 40 H 2.151686 3.865191 8.644946 1.082420 3.409505 41 H 3.838782 2.163385 8.899945 3.399325 1.083100 42 H 3.403237 4.637663 7.079689 4.052001 5.151422 43 H 7.569206 8.314964 2.211930 8.913795 9.571531 44 H 5.560382 4.719848 8.034845 6.055884 5.273239 45 H 9.259942 9.533222 2.740587 10.625841 10.873234 46 H 7.289219 6.552378 2.671270 8.554080 7.922545 47 H 11.249145 11.154625 4.655520 12.615046 12.532642 48 H 9.710386 8.759419 4.630188 10.945403 10.094115 21 22 23 24 25 21 C 0.000000 22 C 6.879703 0.000000 23 C 4.794285 8.841022 0.000000 24 C 7.831636 2.538567 9.780698 0.000000 25 C 2.090241 7.712189 5.337691 8.008284 0.000000 26 C 8.956312 3.033330 11.088176 1.400292 9.210075 27 C 7.899004 3.763334 9.717080 1.400087 7.713683 28 C 9.984830 4.413438 12.185815 2.421514 10.026704 29 C 9.044962 4.946588 10.946907 2.421522 8.666524 30 C 10.025938 5.209399 12.123473 2.794358 9.781349 31 C 11.256916 6.620912 13.394928 4.229801 10.860495 32 H 4.832050 4.222211 4.842525 5.693607 5.970138 33 H 3.240695 3.837327 6.111864 4.603628 3.883710 34 H 2.645460 4.506807 5.150969 5.941732 4.135716 35 H 6.340965 4.877885 5.741609 4.913152 6.511718 36 H 6.021113 5.792349 4.342339 6.410450 6.494734 37 H 6.910500 4.659008 5.957931 5.393359 7.551697 38 H 3.707487 5.653511 5.091694 5.581002 3.188974 39 H 4.605886 7.257934 3.369882 7.385679 4.197534 40 H 4.711246 8.512566 2.161109 9.970297 6.014872 41 H 5.593987 9.417495 2.143793 9.809660 5.321482 42 H 1.080347 6.925035 4.875399 8.200694 3.149627 43 H 7.618077 1.079845 9.810914 2.943212 8.516126 44 H 3.134323 8.550995 5.900611 8.600369 1.080344 45 H 9.173196 2.746524 11.342636 2.161852 9.651739 46 H 7.209973 4.023723 8.801604 2.145956 6.906125 47 H 10.885105 5.077515 13.182003 3.404453 10.989037 48 H 9.312285 5.884856 11.087671 3.404658 8.695600 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788278 0.000000 29 C 2.788051 1.385977 2.425445 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721135 2.454035 2.454727 1.435444 32 H 6.805043 6.145937 8.074117 7.524365 8.389762 33 H 5.744729 4.810612 6.817033 6.047911 6.947951 34 H 7.008005 6.345433 8.213981 7.654627 8.499760 35 H 6.207996 4.753296 7.158067 5.933598 7.041459 36 H 7.668577 6.415714 8.736027 7.653748 8.731098 37 H 6.494397 5.650656 7.607822 6.897285 7.785123 38 H 6.940110 5.166835 7.779510 6.241385 7.477354 39 H 8.778631 6.965437 9.658692 8.037783 9.330835 40 H 11.148097 10.201845 12.377749 11.528992 12.553604 41 H 11.191362 9.445591 12.119495 10.520493 11.815862 42 H 9.257167 8.434409 10.368200 9.638292 10.542246 43 H 2.931366 4.299543 4.260162 5.300605 5.284867 44 H 9.805636 8.155427 10.514859 8.988939 10.142681 45 H 1.084376 3.401791 2.132087 3.872260 3.385353 46 H 3.391724 1.083530 3.871745 2.146971 3.394178 47 H 2.147222 3.872256 1.083998 3.407198 2.156873 48 H 3.872123 2.147866 3.407173 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796447 0.000000 33 H 8.261695 3.316136 0.000000 34 H 9.863712 2.595886 1.778730 0.000000 35 H 8.290733 3.058536 4.274428 4.726636 0.000000 36 H 10.018368 2.494294 4.741458 4.533678 1.776111 37 H 9.104013 2.475911 4.896138 4.856740 1.774528 38 H 8.643478 4.034868 2.566643 3.477961 3.475482 39 H 10.481075 4.297666 4.508466 4.620055 3.511438 40 H 13.912661 4.513627 6.141318 4.679880 6.473360 41 H 12.961115 5.788864 6.573289 6.162832 5.545010 42 H 11.821662 4.754473 3.634856 2.541867 6.739255 43 H 6.625164 5.158063 4.668450 5.281186 5.936023 44 H 11.126423 6.907388 4.773591 5.187332 7.119402 45 H 4.584070 6.830933 6.002456 7.062404 6.641816 46 H 4.598855 5.583479 4.264662 5.810269 3.948750 47 H 2.674808 8.949360 7.732860 9.072799 8.159113 48 H 2.675667 8.055533 6.497941 8.157844 6.177805 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975346 4.812358 0.000000 39 H 3.135323 4.678199 2.401704 0.000000 40 H 4.986914 6.192099 6.023730 4.948128 0.000000 41 H 4.510838 6.278289 4.741071 2.495395 4.297308 42 H 6.247502 7.042242 4.523987 5.261246 4.306537 43 H 6.831425 5.626113 6.641846 8.315989 9.351568 44 H 7.182055 8.308151 3.713300 4.573618 6.813116 45 H 7.950663 6.658821 7.493815 9.290995 11.199991 46 H 5.620755 5.092439 4.207745 5.937774 9.433568 47 H 9.705366 8.495278 8.826180 10.719888 13.288426 48 H 7.922242 7.343432 6.295789 8.002694 11.857112 41 42 43 44 45 41 H 0.000000 42 H 6.049671 0.000000 43 H 10.460685 7.595409 0.000000 44 H 5.553262 4.165320 9.357876 0.000000 45 H 11.635332 9.351951 2.297332 10.328901 0.000000 46 H 8.421695 7.814452 4.764741 7.318204 4.294074 47 H 13.172895 11.221965 4.718020 11.487209 2.455938 48 H 10.455802 9.999390 6.316566 8.894757 4.956300 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479676 4.301802 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833373 0.0627955 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6021276908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5599887847 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3611 233. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000314 -0.000003145 -0.000002004 2 9 0.000000271 -0.000001906 -0.000000275 3 9 -0.000000606 0.000001553 0.000000024 4 8 -0.000000395 0.000001490 0.000000310 5 7 -0.000000670 -0.000000675 0.000002645 6 7 -0.000000246 -0.000000420 -0.000000926 7 7 0.000000233 0.000000861 0.000003492 8 7 0.000000733 -0.000000680 0.000004614 9 7 -0.000000518 0.000001587 -0.000000095 10 6 0.000000044 0.000000133 0.000000213 11 6 0.000000206 -0.000000183 -0.000001348 12 6 0.000000399 -0.000001259 0.000000831 13 6 -0.000000240 0.000000423 0.000000302 14 6 -0.000000218 0.000000941 -0.000002463 15 6 0.000000230 -0.000000655 -0.000001721 16 6 0.000000634 -0.000000338 -0.000000297 17 6 -0.000000383 0.000002063 0.000000214 18 6 0.000000547 -0.000001266 -0.000001247 19 6 -0.000000701 -0.000000204 -0.000000619 20 6 -0.000000279 0.000002247 0.000000343 21 6 0.000000306 -0.000001710 0.000003420 22 6 0.000000325 -0.000002367 -0.000001766 23 6 0.000000436 0.000001135 0.000000674 24 6 0.000000029 -0.000000727 -0.000001228 25 6 -0.000000212 0.000000151 0.000004017 26 6 0.000000104 -0.000001247 -0.000001720 27 6 -0.000000163 0.000000742 -0.000000323 28 6 -0.000000116 -0.000000694 -0.000001561 29 6 0.000000019 0.000001282 -0.000000051 30 6 -0.000000100 0.000000528 -0.000000575 31 6 0.000000194 0.000001326 -0.000000475 32 1 0.000000182 -0.000001247 -0.000001706 33 1 0.000000263 -0.000001174 0.000001350 34 1 0.000000171 -0.000002159 0.000000820 35 1 -0.000000312 0.000001759 -0.000002180 36 1 -0.000000293 0.000001377 -0.000002599 37 1 -0.000000088 0.000000505 -0.000003706 38 1 0.000000016 0.000001557 0.000001578 39 1 -0.000000357 0.000002747 0.000000613 40 1 0.000000285 -0.000001041 -0.000000254 41 1 -0.000000488 0.000003386 0.000000657 42 1 0.000000198 -0.000002381 0.000002986 43 1 0.000000524 -0.000003529 -0.000001804 44 1 -0.000000183 0.000001350 0.000005305 45 1 0.000000331 -0.000002503 -0.000001824 46 1 -0.000000268 0.000001354 -0.000000329 47 1 0.000000192 -0.000001414 -0.000001484 48 1 -0.000000350 0.000002429 0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005305 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000116 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 26 DE= -2.36D-11 DEPred=-4.82D-11 R= 4.91D-01 Trust test= 4.91D-01 RLast= 1.80D-04 DXMaxT set to 6.31D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00160 0.00309 0.00355 0.00422 0.00560 Eigenvalues --- 0.00754 0.00970 0.01190 0.01436 0.01504 Eigenvalues --- 0.01716 0.01825 0.01913 0.02086 0.02100 Eigenvalues --- 0.02151 0.02158 0.02177 0.02193 0.02196 Eigenvalues --- 0.02209 0.02215 0.02216 0.02223 0.02248 Eigenvalues --- 0.02259 0.02277 0.02287 0.02313 0.02474 Eigenvalues --- 0.02507 0.02536 0.02701 0.02909 0.03893 Eigenvalues --- 0.04914 0.05120 0.05340 0.05566 0.05620 Eigenvalues --- 0.05692 0.05845 0.06361 0.06489 0.06838 Eigenvalues --- 0.07650 0.08241 0.08368 0.09318 0.12482 Eigenvalues --- 0.14483 0.15088 0.15802 0.15929 0.15940 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16009 Eigenvalues --- 0.16016 0.16059 0.16164 0.16305 0.17084 Eigenvalues --- 0.17600 0.19033 0.19545 0.21917 0.22113 Eigenvalues --- 0.22687 0.22899 0.23374 0.23956 0.24012 Eigenvalues --- 0.24156 0.24753 0.24879 0.24950 0.25033 Eigenvalues --- 0.25246 0.25437 0.25886 0.26453 0.27314 Eigenvalues --- 0.27998 0.28903 0.29437 0.30572 0.31692 Eigenvalues --- 0.32402 0.32914 0.33033 0.34510 0.34545 Eigenvalues --- 0.34607 0.34690 0.34850 0.35029 0.35050 Eigenvalues --- 0.35463 0.35488 0.35520 0.35565 0.35644 Eigenvalues --- 0.35718 0.35724 0.35972 0.36064 0.36189 Eigenvalues --- 0.36367 0.40051 0.41951 0.42048 0.42651 Eigenvalues --- 0.42899 0.43519 0.44483 0.45670 0.46328 Eigenvalues --- 0.46777 0.47041 0.47250 0.47743 0.47841 Eigenvalues --- 0.48166 0.48940 0.49760 0.49931 0.51827 Eigenvalues --- 0.52697 0.53753 0.54795 0.56240 0.60819 Eigenvalues --- 0.65065 0.66547 1.28379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.64520799D-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= 1.60044345D-03 Quartic linear search produced a step of -0.33500. Iteration 1 RMS(Cart)= 0.00001093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 -0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 -0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61497 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62784 -0.00000 -0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 -0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 -0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 -0.00000 0.00000 0.00000 2.04757 R47 2.64509 -0.00000 -0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 -0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 0.00000 -0.00000 0.00000 0.00000 1.56136 A2 1.87569 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.103263D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758881 -1.708902 2.595361 2 9 0 -3.549889 -0.981838 1.771375 3 9 0 -6.992987 -0.952883 -1.393240 4 8 0 -0.814897 0.231173 -1.270386 5 7 0 -2.111707 2.017693 0.699409 6 7 0 1.553701 -1.055956 0.250851 7 7 0 -1.843988 2.724628 -0.423060 8 7 0 -3.651431 3.571113 0.626973 9 7 0 8.626117 1.001777 -1.667455 10 6 0 -1.512629 -0.224626 -0.138037 11 6 0 -0.879760 -1.584687 0.284822 12 6 0 -1.359961 0.815567 0.999470 13 6 0 -2.998400 -0.432622 -0.467548 14 6 0 -0.817431 -2.562709 -0.892872 15 6 0 0.487344 -1.413753 0.896255 16 6 0 -3.943220 -0.796298 0.490275 17 6 0 -3.470661 -0.255267 -1.767946 18 6 0 2.655979 -0.987376 1.076716 19 6 0 -5.286858 -0.977059 0.213104 20 6 0 -4.810299 -0.426568 -2.099256 21 6 0 -3.195452 2.528539 1.301654 22 6 0 2.413454 -1.305289 2.384415 23 6 0 -5.696588 -0.784497 -1.096923 24 6 0 3.950450 -0.574594 0.500789 25 6 0 -2.794203 3.643722 -0.420112 26 6 0 5.148902 -0.724005 1.209455 27 6 0 3.985153 -0.018137 -0.783499 28 6 0 6.353256 -0.318286 0.657503 29 6 0 5.184370 0.389057 -1.346530 30 6 0 6.374162 0.241682 -0.625156 31 6 0 7.619609 0.661857 -1.202057 32 1 0 -1.533299 -2.001981 1.055952 33 1 0 -0.304774 1.077912 1.097301 34 1 0 -1.724087 0.427700 1.949742 35 1 0 -0.155899 -2.177052 -1.669256 36 1 0 -1.812409 -2.713220 -1.318440 37 1 0 -0.436385 -3.529192 -0.554808 38 1 0 -1.006738 1.179306 -1.369397 39 1 0 -2.756426 0.018012 -2.534815 40 1 0 -5.984386 -1.255915 0.992415 41 1 0 -5.164718 -0.286492 -3.113096 42 1 0 -3.603653 2.118416 2.213970 43 1 0 3.097929 -1.312050 3.219587 44 1 0 -2.863446 4.390495 -1.197722 45 1 0 5.150331 -1.172016 2.196955 46 1 0 3.058036 0.092383 -1.333296 47 1 0 7.277073 -0.438618 1.211701 48 1 0 5.203435 0.821672 -2.340367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446693 0.000000 3 F 8.750541 4.676596 0.000000 4 O 4.602681 4.266601 6.291731 0.000000 5 N 5.071728 3.494949 6.085261 2.958625 0.000000 6 N 2.560235 5.325798 8.703996 3.095339 4.804554 7 N 5.961710 4.632875 6.401369 2.827420 1.353280 8 N 7.155695 4.695672 5.976102 4.775049 2.188404 9 N 9.349480 12.806850 15.743325 9.480730 11.042418 10 C 3.851532 2.893035 5.669234 1.405986 2.467428 11 C 2.835342 3.114941 6.370763 2.391700 3.829715 12 C 3.661872 2.936374 6.370515 2.406419 1.449229 13 C 5.012731 2.370349 4.133316 2.419268 2.855181 14 C 3.921928 4.130822 6.401516 2.819272 5.019023 15 C 1.745797 4.153509 7.836424 3.015948 4.309134 16 C 5.232016 1.352905 3.587928 3.733902 3.364033 17 C 6.248242 3.613997 3.610243 2.745409 3.619523 18 C 2.534929 6.244628 9.960142 4.363568 5.648330 19 C 6.539244 2.333515 2.343459 4.864052 4.391654 20 C 7.395917 4.108375 2.353634 4.133145 4.592313 21 C 5.938547 3.559356 5.814123 4.190504 1.340958 22 C 1.716104 6.003491 10.142781 5.112782 5.861615 23 C 7.494036 3.588090 1.340451 4.989246 4.891876 24 C 3.982462 7.618092 11.112573 5.147316 6.596147 25 C 7.097046 5.173923 6.301233 4.035605 2.088803 26 C 4.707764 8.720734 12.419818 6.529079 7.777756 27 C 4.968321 8.014547 11.034722 4.831118 6.596614 28 C 6.081623 9.987658 13.517784 7.443191 8.781466 29 C 6.286882 9.374858 12.251163 6.001827 7.750552 30 C 6.760761 10.282371 13.442381 7.217964 8.770328 31 C 8.192098 11.674790 14.702786 8.445772 10.007616 32 H 2.776647 2.370476 6.075141 3.303774 4.076697 33 H 3.337945 3.902271 7.420183 2.565762 2.075214 34 H 3.338716 2.313475 6.390841 3.351786 2.059529 35 H 4.386679 4.978519 6.951299 2.528423 5.199197 36 H 4.789366 3.945057 5.471999 3.109145 5.151973 37 H 3.829580 4.646939 7.094319 3.846513 5.928549 38 H 5.213297 4.582861 6.354681 0.972400 2.490744 39 H 6.454326 4.491387 4.493804 2.326747 3.856759 40 H 6.945955 2.570734 2.607768 5.835693 5.079371 41 H 8.348578 5.191265 2.597027 4.752315 5.400494 42 H 5.815972 3.132149 5.825155 4.845573 2.128366 43 H 2.453221 6.811744 11.101071 6.152366 6.676735 44 H 8.044339 6.176464 6.755962 4.637003 3.129602 45 H 4.442049 8.712699 12.664821 7.040976 8.071807 46 H 4.895415 7.379540 10.105407 3.875930 5.879196 47 H 6.783432 10.855019 14.514985 8.490545 9.718286 48 H 7.107691 9.837670 12.361181 6.141162 8.011367 6 7 8 9 10 6 N 0.000000 7 N 5.127500 0.000000 8 N 6.974571 2.255206 0.000000 9 N 7.611388 10.683624 12.751630 0.000000 10 C 3.200738 2.981465 4.423499 10.326536 0.000000 11 C 2.490471 4.472251 5.863575 10.043051 1.558557 12 C 3.542944 2.429482 3.603141 10.337742 1.548945 13 C 4.650405 3.361975 4.201704 11.773983 1.536019 14 C 3.033261 5.406521 6.925695 10.123543 2.553372 15 C 1.296797 4.929695 6.484664 8.868315 2.546306 16 C 5.508256 4.199747 4.379281 12.879328 2.574753 17 C 5.473651 3.651651 4.517687 12.162331 2.547829 18 C 1.379047 6.023122 7.795224 6.865111 4.408481 19 C 6.841119 5.095149 4.850957 14.178264 3.864487 20 C 6.813196 4.640978 4.975616 13.519020 3.842108 21 C 6.042123 2.199896 1.322903 12.283978 3.533344 22 C 2.313750 6.499843 7.978141 7.767715 4.790065 23 C 7.379491 5.254576 5.111342 14.444935 4.328791 24 C 2.457353 6.731558 8.659758 5.389627 5.511426 25 C 6.437502 1.321987 1.355175 11.788106 4.084863 26 C 3.735583 7.966095 9.809851 4.831766 6.814771 27 C 2.838821 6.452253 8.555090 4.833234 5.539393 28 C 4.872910 8.810321 10.734157 3.509115 7.906568 29 C 4.221545 7.463612 9.596435 3.510561 6.832778 30 C 5.068342 8.587424 10.637925 2.595271 7.915567 31 C 6.469703 9.717074 11.783271 1.159827 9.236653 32 H 3.327570 4.962341 5.977448 10.938612 2.141268 33 H 2.953607 2.718888 4.199688 9.349357 2.163695 34 H 3.978864 3.304609 3.917323 10.979089 2.197513 35 H 2.804711 5.331896 7.108644 9.339634 2.827953 36 H 4.066927 5.511160 6.830774 11.085388 2.770617 37 H 3.275123 6.411627 7.883365 10.192968 3.500308 38 H 3.765295 1.996137 4.086641 9.639100 1.934735 39 H 5.243142 3.552158 4.839676 11.457853 2.711171 40 H 7.577115 5.915335 5.373679 15.021281 4.726319 41 H 7.552838 5.227847 5.582048 13.926113 4.710898 42 H 6.366221 3.227668 2.152016 12.879426 3.923539 43 H 3.356132 7.347530 8.724723 7.732906 5.806322 44 H 7.160543 2.101074 2.149842 11.988082 4.924122 45 H 4.091031 8.424299 10.120925 5.633838 7.123536 46 H 2.468041 5.638003 7.807763 5.651742 4.734989 47 H 5.836207 9.791441 11.655558 3.490587 8.895304 48 H 4.853911 7.547415 9.735152 3.492850 7.144964 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526252 2.528755 0.000000 14 C 1.532115 3.909993 3.078116 0.000000 15 C 1.507329 2.897077 3.869495 2.494697 0.000000 16 C 3.169945 3.087170 1.393689 3.847579 4.491767 17 C 3.562862 3.641474 1.394819 3.623489 4.909772 18 C 3.672237 4.402765 5.887657 4.292496 2.217508 19 C 4.449367 4.387756 2.448824 4.869625 5.830850 20 C 4.740697 4.801025 2.438337 4.686305 6.165440 21 C 4.828562 2.528758 3.455052 6.032557 5.410084 22 C 3.915560 4.544751 6.179272 4.770779 2.436449 23 C 5.074580 5.075569 2.792874 5.197101 6.527614 24 C 4.939419 5.511959 7.017432 5.350474 3.585203 25 C 5.612333 3.474294 4.081731 6.530767 6.170853 26 C 6.159585 6.691761 8.323207 6.587696 4.722707 27 C 5.221376 5.695988 7.002974 5.436140 4.123588 28 C 7.352496 7.803607 9.419782 7.672017 5.972100 29 C 6.582602 6.965191 8.270761 6.703755 5.508380 30 C 7.535454 7.923724 9.398109 7.723683 6.301570 31 C 8.916112 9.246784 10.699510 9.037536 7.718826 32 H 1.093567 2.823440 2.632577 2.150534 2.110572 33 H 2.842563 1.091703 3.462093 4.180637 2.622263 34 H 2.744913 1.089057 2.864842 4.224337 3.064508 35 H 2.166401 4.186602 3.544990 1.090471 2.752859 36 H 2.171145 4.246145 2.707715 1.092585 3.447078 37 H 2.163945 4.705922 4.019985 1.092507 2.726526 38 H 3.223697 2.422520 2.716314 3.776981 3.753587 39 H 3.747116 3.882960 2.129605 3.621574 4.933988 40 H 5.163912 5.067188 3.424239 5.653269 6.474369 41 H 5.620678 5.709983 3.422457 5.386043 7.020784 42 H 4.985396 2.864713 3.750288 6.271238 5.563169 43 H 4.950675 5.415576 7.178690 5.814337 3.496194 44 H 6.468057 4.457379 4.879942 7.254389 7.021526 45 H 6.339444 6.911465 8.605120 6.862597 4.847030 46 H 4.575708 5.048117 6.140486 4.718339 3.721262 47 H 8.288938 8.730198 10.411784 8.629135 6.866644 48 H 7.048932 7.364286 8.505928 7.056918 6.141201 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627960 6.794395 0.000000 19 C 1.383786 2.782825 7.989656 0.000000 20 C 2.755758 1.390590 8.133057 2.424285 0.000000 21 C 3.503146 4.153042 6.830191 4.224706 4.786082 22 C 6.652378 7.277874 1.367467 8.007318 8.547401 23 C 2.365087 2.384347 8.633148 1.386048 1.385025 24 C 7.896790 7.766725 1.475716 9.250546 9.139632 25 C 4.675769 4.180475 7.306986 5.288281 4.842668 26 C 9.120807 9.131347 2.510308 10.486269 10.498653 27 C 8.067660 7.524263 2.483249 9.374590 8.902697 28 C 10.308922 10.119097 3.780646 11.667208 11.499410 29 C 9.385724 8.689206 3.762904 10.674518 10.056105 30 C 10.429284 9.923380 4.269876 11.754463 11.300960 31 C 11.776638 11.142506 5.705295 13.086849 12.509687 32 H 2.753431 3.844317 4.310441 3.981214 4.814145 33 H 4.137564 4.473237 3.609971 5.461307 5.725487 34 H 2.924511 4.163912 4.685039 4.205069 5.162254 35 H 4.573167 3.832838 4.106379 5.595534 4.991246 36 H 3.389158 2.998897 5.355539 4.175126 3.850428 37 H 4.567143 4.625701 4.322663 5.534451 5.580566 38 H 3.998039 2.878847 4.908511 5.047143 4.192685 39 H 3.350037 1.083006 6.583927 3.865787 2.146103 40 H 2.151686 3.865191 8.644948 1.082420 3.409506 41 H 3.838781 2.163384 8.899947 3.399324 1.083099 42 H 3.403232 4.637641 7.079709 4.051989 5.151394 43 H 7.569209 8.314966 2.211929 8.913800 9.571533 44 H 5.560402 4.719849 8.034838 6.055906 5.273244 45 H 9.259945 9.533224 2.740587 10.625845 10.873237 46 H 7.289221 6.552379 2.671270 8.554082 7.922544 47 H 11.249149 11.154626 4.655519 12.615049 12.532643 48 H 9.710389 8.759418 4.630188 10.945405 10.094112 21 22 23 24 25 21 C 0.000000 22 C 6.879712 0.000000 23 C 4.794273 8.841025 0.000000 24 C 7.831650 2.538567 9.780700 0.000000 25 C 2.090242 7.712183 5.337699 8.008283 0.000000 26 C 8.956327 3.033331 11.088178 1.400292 9.210072 27 C 7.899020 3.763334 9.717081 1.400087 7.713685 28 C 9.984848 4.413439 12.185816 2.421514 10.026703 29 C 9.044981 4.946588 10.946907 2.421522 8.666528 30 C 10.025958 5.209400 12.123474 2.794358 9.781351 31 C 11.256937 6.620914 13.394928 4.229801 10.860499 32 H 4.832053 4.222209 4.842532 5.693606 5.970142 33 H 3.240695 3.837326 6.111861 4.603643 3.883707 34 H 2.645461 4.506821 5.150957 5.941753 4.135717 35 H 6.340961 4.877889 5.741604 4.913153 6.511714 36 H 6.021108 5.792350 4.342337 6.410449 6.494738 37 H 6.910500 4.659009 5.957934 5.393353 7.551697 38 H 3.707481 5.653497 5.091705 5.580992 3.188968 39 H 4.605864 7.257934 3.369883 7.385680 4.197520 40 H 4.711250 8.512568 2.161110 9.970299 6.014893 41 H 5.593963 9.417498 2.143793 9.809661 5.321474 42 H 1.080347 6.925054 4.875376 8.200717 3.149628 43 H 7.618087 1.079845 9.810918 2.943212 8.516120 44 H 3.134324 8.550985 5.900627 8.600362 1.080344 45 H 9.173209 2.746525 11.342639 2.161852 9.651735 46 H 7.209989 4.023723 8.801604 2.145956 6.906129 47 H 10.885122 5.077516 13.182005 3.404453 10.989035 48 H 9.312305 5.884856 11.087671 3.404658 8.695606 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805042 6.145936 8.074116 7.524364 8.389761 33 H 5.744742 4.810634 6.817049 6.047935 6.947972 34 H 7.008025 6.345455 8.214003 7.654650 8.499784 35 H 6.207998 4.753293 7.158067 5.933594 7.041457 36 H 7.668577 6.415711 8.736026 7.653745 8.731095 37 H 6.494392 5.650646 7.607815 6.897274 7.785114 38 H 6.940099 5.166829 7.779500 6.241380 7.477347 39 H 8.778631 6.965437 9.658691 8.037782 9.330834 40 H 11.148100 10.201847 12.377752 11.528994 12.553607 41 H 11.191363 9.445590 12.119495 10.520491 11.815861 42 H 9.257193 8.434433 10.368228 9.638318 10.542275 43 H 2.931368 4.299544 4.260164 5.300606 5.284869 44 H 9.805627 8.155424 10.514851 8.988937 10.142676 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156872 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261718 3.316131 0.000000 34 H 9.863737 2.595883 1.778730 0.000000 35 H 8.290730 3.058536 4.274435 4.726636 0.000000 36 H 10.018365 2.494293 4.741460 4.533673 1.776111 37 H 9.104003 2.475912 4.896140 4.856741 1.774528 38 H 8.643473 4.034869 2.566639 3.477957 3.475483 39 H 10.481073 4.297676 4.508465 4.620045 3.511444 40 H 13.912665 4.513627 6.141315 4.679870 6.473350 41 H 12.961113 5.788874 6.573286 6.162819 5.545012 42 H 11.821692 4.754476 3.634859 2.541871 6.739250 43 H 6.625167 5.158061 4.668448 5.281200 5.936027 44 H 11.126420 6.907394 4.773588 5.187332 7.119399 45 H 4.584071 6.830932 6.002464 7.062423 6.641819 46 H 4.598856 5.583477 4.264687 5.810290 3.948745 47 H 2.674809 8.949358 7.732874 9.072821 8.159114 48 H 2.675666 8.055531 6.497967 8.157868 6.177798 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975356 4.812360 0.000000 39 H 3.135341 4.678212 2.401710 0.000000 40 H 4.986902 6.192092 6.023740 4.948128 0.000000 41 H 4.510851 6.278301 4.741080 2.495396 4.297308 42 H 6.247494 7.042243 4.523982 5.261221 4.306529 43 H 6.831426 5.626114 6.641832 8.315990 9.351572 44 H 7.182062 8.308153 3.713297 4.573607 6.813143 45 H 7.950664 6.658819 7.493803 9.290997 11.199995 46 H 5.620752 5.092428 4.207742 5.937773 9.433570 47 H 9.705364 8.495271 8.826169 10.719888 13.288429 48 H 7.922238 7.343419 6.295787 8.002691 11.857114 41 42 43 44 45 41 H 0.000000 42 H 6.049639 0.000000 43 H 10.460687 7.595430 0.000000 44 H 5.553262 4.165320 9.357865 0.000000 45 H 11.635335 9.351976 2.297333 10.328891 0.000000 46 H 8.421693 7.814474 4.764742 7.318203 4.294074 47 H 13.172895 11.221994 4.718022 11.487200 2.455937 48 H 10.455799 9.999416 6.316567 8.894757 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479676 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833372 0.0627954 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6017433015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5596044089 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2498 969. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2382 721. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000397 -0.000002775 -0.000001810 2 9 0.000000255 -0.000001885 -0.000000371 3 9 -0.000000264 0.000001533 0.000000130 4 8 -0.000000255 0.000001301 0.000000424 5 7 0.000000086 -0.000000722 0.000002809 6 7 -0.000000062 -0.000000276 -0.000001315 7 7 -0.000000006 0.000000297 0.000003237 8 7 0.000000041 -0.000000736 0.000004548 9 7 -0.000000245 0.000001679 -0.000000139 10 6 0.000000009 0.000000145 0.000000067 11 6 -0.000000014 -0.000000287 -0.000001447 12 6 0.000000216 -0.000001121 0.000001208 13 6 -0.000000111 0.000000448 0.000000184 14 6 -0.000000167 0.000000933 -0.000002506 15 6 0.000000224 -0.000001034 -0.000001606 16 6 0.000000102 -0.000000500 -0.000000320 17 6 -0.000000274 0.000001904 0.000000365 18 6 0.000000146 -0.000001144 -0.000001307 19 6 0.000000018 -0.000000192 -0.000000113 20 6 -0.000000274 0.000002299 0.000000346 21 6 0.000000305 -0.000001311 0.000003211 22 6 0.000000359 -0.000002781 -0.000001679 23 6 -0.000000157 0.000001227 0.000000240 24 6 0.000000104 -0.000000602 -0.000001121 25 6 -0.000000047 0.000000604 0.000004569 26 6 0.000000199 -0.000001377 -0.000001422 27 6 -0.000000109 0.000000766 -0.000000631 28 6 0.000000113 -0.000000827 -0.000001193 29 6 -0.000000235 0.000001394 -0.000000336 30 6 -0.000000112 0.000000572 -0.000000618 31 6 -0.000000133 0.000001220 -0.000000432 32 1 0.000000152 -0.000001101 -0.000001827 33 1 0.000000174 -0.000001205 0.000001307 34 1 0.000000327 -0.000002096 0.000000828 35 1 -0.000000277 0.000001782 -0.000002239 36 1 -0.000000218 0.000001412 -0.000002541 37 1 -0.000000117 0.000000573 -0.000003641 38 1 -0.000000171 0.000001457 0.000001547 39 1 -0.000000377 0.000002720 0.000000552 40 1 0.000000156 -0.000001019 -0.000000311 41 1 -0.000000495 0.000003367 0.000000576 42 1 0.000000418 -0.000002351 0.000002893 43 1 0.000000501 -0.000003554 -0.000001805 44 1 -0.000000146 0.000001278 0.000005271 45 1 0.000000333 -0.000002442 -0.000001985 46 1 -0.000000201 0.000001393 -0.000000273 47 1 0.000000194 -0.000001422 -0.000001500 48 1 -0.000000363 0.000002454 0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005271 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000039 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 27 DE= -1.77D-11 DEPred=-2.10D-11 R= 8.43D-01 Trust test= 8.43D-01 RLast= 4.56D-05 DXMaxT set to 6.31D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00129 0.00313 0.00317 0.00415 0.00584 Eigenvalues --- 0.00749 0.00985 0.01212 0.01422 0.01508 Eigenvalues --- 0.01737 0.01831 0.01913 0.02089 0.02100 Eigenvalues --- 0.02151 0.02158 0.02176 0.02193 0.02197 Eigenvalues --- 0.02213 0.02214 0.02217 0.02223 0.02248 Eigenvalues --- 0.02260 0.02276 0.02287 0.02313 0.02477 Eigenvalues --- 0.02503 0.02525 0.02763 0.02935 0.03897 Eigenvalues --- 0.04932 0.05151 0.05350 0.05585 0.05621 Eigenvalues --- 0.05695 0.05920 0.06344 0.06487 0.06838 Eigenvalues --- 0.07668 0.08247 0.08362 0.09323 0.12463 Eigenvalues --- 0.14728 0.15208 0.15896 0.15928 0.15993 Eigenvalues --- 0.16000 0.16000 0.16004 0.16006 0.16014 Eigenvalues --- 0.16055 0.16062 0.16229 0.16315 0.17083 Eigenvalues --- 0.17615 0.19122 0.20019 0.21965 0.22201 Eigenvalues --- 0.22757 0.23005 0.23413 0.24051 0.24142 Eigenvalues --- 0.24177 0.24748 0.24923 0.24981 0.25064 Eigenvalues --- 0.25265 0.25436 0.25887 0.26468 0.27389 Eigenvalues --- 0.28048 0.28905 0.29452 0.30863 0.31688 Eigenvalues --- 0.32501 0.32935 0.33307 0.34512 0.34552 Eigenvalues --- 0.34608 0.34703 0.34853 0.35016 0.35069 Eigenvalues --- 0.35467 0.35489 0.35549 0.35577 0.35649 Eigenvalues --- 0.35727 0.35751 0.35974 0.36072 0.36248 Eigenvalues --- 0.36356 0.40196 0.41951 0.42051 0.42679 Eigenvalues --- 0.43167 0.43527 0.44595 0.45739 0.46381 Eigenvalues --- 0.46808 0.47217 0.47421 0.47745 0.47894 Eigenvalues --- 0.48180 0.49008 0.49791 0.50015 0.52126 Eigenvalues --- 0.52693 0.53790 0.54967 0.56304 0.60909 Eigenvalues --- 0.65215 0.66745 1.28718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.72259431D-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= 1.28582750D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 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0.00963 -0.00000 0.00000 0.00000 0.00000 0.00963 D104 -3.11839 -0.00000 0.00000 0.00000 0.00000 -3.11839 D105 3.13231 -0.00000 0.00000 -0.00000 -0.00000 3.13231 D106 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D107 -0.00762 -0.00000 0.00000 -0.00000 -0.00000 -0.00762 D108 3.13607 0.00000 0.00000 0.00000 0.00000 3.13607 D109 -0.00514 0.00000 0.00000 0.00000 0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D111 3.12308 0.00000 0.00000 -0.00000 -0.00000 3.12308 D112 -0.01174 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D113 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D117 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 -0.00000 0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 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 0.000027 0.000004 NO Predicted change in Energy=-9.358372D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758881 -1.708932 2.595354 2 9 0 -3.549888 -0.981788 1.771387 3 9 0 -6.992991 -0.952881 -1.393223 4 8 0 -0.814899 0.231159 -1.270400 5 7 0 -2.111691 2.017697 0.699396 6 7 0 1.553697 -1.055957 0.250850 7 7 0 -1.843993 2.724620 -0.423085 8 7 0 -3.651418 3.571116 0.626970 9 7 0 8.626109 1.001817 -1.667430 10 6 0 -1.512627 -0.224628 -0.138044 11 6 0 -0.879764 -1.584691 0.284819 12 6 0 -1.359943 0.815572 0.999454 13 6 0 -2.998400 -0.432620 -0.467547 14 6 0 -0.817438 -2.562717 -0.892871 15 6 0 0.487341 -1.413762 0.896252 16 6 0 -3.943220 -0.796271 0.490284 17 6 0 -3.470661 -0.255291 -1.767949 18 6 0 2.655976 -0.987389 1.076714 19 6 0 -5.286859 -0.977031 0.213119 20 6 0 -4.810301 -0.426593 -2.099254 21 6 0 -3.195427 2.528549 1.301654 22 6 0 2.413454 -1.305320 2.384410 23 6 0 -5.696591 -0.784495 -1.096911 24 6 0 3.950447 -0.574597 0.500791 25 6 0 -2.794207 3.643715 -0.420129 26 6 0 5.148901 -0.724034 1.209447 27 6 0 3.985145 -0.018104 -0.783481 28 6 0 6.353255 -0.318304 0.657500 29 6 0 5.184360 0.389102 -1.346506 30 6 0 6.374155 0.241701 -0.625143 31 6 0 7.619601 0.661887 -1.202038 32 1 0 -1.533306 -2.001977 1.055950 33 1 0 -0.304754 1.077915 1.097269 34 1 0 -1.724057 0.427712 1.949734 35 1 0 -0.155905 -2.177066 -1.669256 36 1 0 -1.812417 -2.713225 -1.318439 37 1 0 -0.436398 -3.529200 -0.554803 38 1 0 -1.006746 1.179290 -1.369423 39 1 0 -2.756426 0.017967 -2.534825 40 1 0 -5.984388 -1.255866 0.992437 41 1 0 -5.164720 -0.286537 -3.113096 42 1 0 -3.603611 2.118434 2.213981 43 1 0 3.097931 -1.312092 3.219580 44 1 0 -2.863464 4.390480 -1.197746 45 1 0 5.150333 -1.172074 2.196933 46 1 0 3.058025 0.092436 -1.333269 47 1 0 7.277073 -0.438657 1.211689 48 1 0 5.203422 0.821746 -2.340331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446701 0.000000 3 F 8.750536 4.676596 0.000000 4 O 4.602695 4.266600 6.291729 0.000000 5 N 5.071746 3.494923 6.085267 2.958629 0.000000 6 N 2.560236 5.325797 8.703992 3.095338 4.804541 7 N 5.961737 4.632844 6.401356 2.827424 1.353280 8 N 7.155710 4.695629 5.976105 4.775057 2.188404 9 N 9.349479 12.806836 15.743325 9.480726 11.042383 10 C 3.851542 2.893035 5.669234 1.405986 2.467429 11 C 2.835342 3.114954 6.370757 2.391700 3.829715 12 C 3.661889 2.936365 6.370522 2.406419 1.449229 13 C 5.012734 2.370348 4.133316 2.419267 2.855182 14 C 3.921919 4.130846 6.401513 2.819269 5.019023 15 C 1.745797 4.153514 7.836419 3.015954 4.309133 16 C 5.232019 1.352905 3.587928 3.733901 3.364022 17 C 6.248241 3.613996 3.610243 2.745408 3.619539 18 C 2.534929 6.244626 9.960138 4.363574 5.648324 19 C 6.539244 2.333515 2.343459 4.864050 4.391646 20 C 7.395913 4.108375 2.353634 4.133143 4.592329 21 C 5.938557 3.559320 5.814138 4.190510 1.340958 22 C 1.716103 6.003492 10.142777 5.112795 5.861626 23 C 7.494033 3.588090 1.340450 4.989245 4.891881 24 C 3.982461 7.618086 11.112570 5.147318 6.596131 25 C 7.097070 5.173884 6.301221 4.035611 2.088803 26 C 4.707763 8.720731 12.419815 6.529084 7.777753 27 C 4.968320 8.014534 11.034720 4.831112 6.596576 28 C 6.081623 9.987652 13.517781 7.443194 8.781456 29 C 6.286881 9.374843 12.251162 6.001820 7.750509 30 C 6.760760 10.282359 13.442379 7.217961 8.770300 31 C 8.192097 11.674777 14.702784 8.445768 10.007583 32 H 2.776646 2.370493 6.075130 3.303773 4.076695 33 H 3.337977 3.902269 7.420188 2.565756 2.075215 34 H 3.338720 2.313473 6.390858 3.351786 2.059529 35 H 4.386671 4.978538 6.951300 2.528420 5.199197 36 H 4.789359 3.945086 5.471997 3.109140 5.151975 37 H 3.829564 4.646965 7.094313 3.846511 5.928549 38 H 5.213322 4.582851 6.354672 0.972400 2.490752 39 H 6.454325 4.491387 4.493804 2.326747 3.856785 40 H 6.945956 2.570734 2.607767 5.835692 5.079357 41 H 8.348573 5.191265 2.597027 4.752313 5.400516 42 H 5.815970 3.132116 5.825186 4.845579 2.128366 43 H 2.453221 6.811745 11.101067 6.152381 6.676750 44 H 8.044366 6.176422 6.755939 4.637008 3.129602 45 H 4.442049 8.712700 12.664817 7.040984 8.071819 46 H 4.895413 7.379523 10.105404 3.875917 5.879143 47 H 6.783432 10.855015 14.514982 8.490550 9.718283 48 H 7.107690 9.837651 12.361180 6.141150 8.011312 6 7 8 9 10 6 N 0.000000 7 N 5.127500 0.000000 8 N 6.974561 2.255207 0.000000 9 N 7.611389 10.683608 12.751598 0.000000 10 C 3.200733 2.981462 4.423499 10.326526 0.000000 11 C 2.490471 4.472251 5.863572 10.043053 1.558557 12 C 3.542927 2.429483 3.603141 10.337707 1.548945 13 C 4.650401 3.361963 4.201702 11.773977 1.536019 14 C 3.033267 5.406519 6.925696 10.123558 2.553373 15 C 1.296797 4.929703 6.484662 8.868316 2.546307 16 C 5.508254 4.199723 4.379258 12.879320 2.574754 17 C 5.473645 3.651654 4.517709 12.162330 2.547828 18 C 1.379047 6.023133 7.795220 6.865111 4.408480 19 C 6.841116 5.095126 4.850936 14.178257 3.864487 20 C 6.813190 4.640977 4.975639 13.519021 3.842107 21 C 6.042107 2.199896 1.322903 12.283936 3.533345 22 C 2.313750 6.499869 7.978151 7.767713 4.790071 23 C 7.379487 5.254564 5.111344 14.444934 4.328791 24 C 2.457353 6.731561 8.659746 5.389627 5.511421 25 C 6.437500 1.321988 1.355175 11.788087 4.084861 26 C 3.735582 7.966112 9.809853 4.831765 6.814770 27 C 2.838823 6.452229 8.555055 4.833234 5.539380 28 C 4.872909 8.810330 10.734151 3.509114 7.906564 29 C 4.221547 7.463584 9.596395 3.510562 6.832765 30 C 5.068343 8.587414 10.637900 2.595271 7.915558 31 C 6.469704 9.717060 11.783241 1.159827 9.236643 32 H 3.327571 4.962338 5.977440 10.938614 2.141267 33 H 2.953587 2.718892 4.199690 9.349314 2.163694 34 H 3.978838 3.304609 3.917322 10.979044 2.197514 35 H 2.804716 5.331896 7.108647 9.339650 2.827953 36 H 4.066931 5.511154 6.830775 11.085402 2.770618 37 H 3.275131 6.411625 7.883364 10.192991 3.500308 38 H 3.765300 1.996142 4.086650 9.639097 1.934734 39 H 5.243135 3.552175 4.839713 11.457855 2.711171 40 H 7.577114 5.915306 5.373645 15.021273 4.726319 41 H 7.552832 5.227854 5.582084 13.926118 4.710897 42 H 6.366197 3.227667 2.152016 12.879372 3.923541 43 H 3.356132 7.347562 8.724739 7.732903 5.806330 44 H 7.160546 2.101074 2.149842 11.988074 4.924119 45 H 4.091028 8.424329 10.120942 5.633837 7.123539 46 H 2.468044 5.637961 7.807712 5.651743 4.734970 47 H 5.836206 9.791458 11.655561 3.490585 8.895303 48 H 4.853914 7.547371 9.735096 3.492851 7.144947 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526250 2.528758 0.000000 14 C 1.532114 3.909993 3.078117 0.000000 15 C 1.507330 2.897074 3.869493 2.494696 0.000000 16 C 3.169950 3.087169 1.393689 3.847591 4.491767 17 C 3.562851 3.641483 1.394819 3.623474 4.909766 18 C 3.672237 4.402755 5.887655 4.292497 2.217507 19 C 4.449369 4.387758 2.448824 4.869634 5.830849 20 C 4.740688 4.801035 2.438337 4.686292 6.165433 21 C 4.828560 2.528758 3.455056 6.032558 5.410078 22 C 3.915560 4.544756 6.179274 4.770774 2.436449 23 C 5.074575 5.075576 2.792875 5.197099 6.527610 24 C 4.939419 5.511939 7.017429 5.350480 3.585203 25 C 5.612332 3.474294 4.081721 6.530765 6.170858 26 C 6.159583 6.691751 8.323205 6.587693 4.722706 27 C 5.221379 5.695949 7.002966 5.436159 4.123590 28 C 7.352495 7.803591 9.419779 7.672019 5.972099 29 C 6.582604 6.965150 8.270753 6.703775 5.508382 30 C 7.535455 7.923694 9.398103 7.723694 6.301570 31 C 8.916113 9.246751 10.699503 9.037549 7.718826 32 H 1.093567 2.823443 2.632571 2.150535 2.110572 33 H 2.842565 1.091703 3.462094 4.180634 2.622265 34 H 2.744911 1.089057 2.864851 4.224337 3.064495 35 H 2.166401 4.186599 3.544993 1.090471 2.752859 36 H 2.171145 4.246148 2.707717 1.092585 3.447078 37 H 2.163945 4.705921 4.019985 1.092507 2.726524 38 H 3.223699 2.422523 2.716306 3.776977 3.753598 39 H 3.747102 3.882972 2.129605 3.621549 4.933981 40 H 5.163917 5.067188 3.424239 5.653284 6.474370 41 H 5.620666 5.709995 3.422457 5.386024 7.020776 42 H 4.985392 2.864711 3.750300 6.271240 5.563156 43 H 4.950676 5.415585 7.178693 5.814330 3.496194 44 H 6.468055 4.457380 4.879927 7.254386 7.021534 45 H 6.339440 6.911468 8.605121 6.862585 4.847028 46 H 4.575712 5.048065 6.140475 4.718369 3.721264 47 H 8.288937 8.730188 10.411783 8.629132 6.866643 48 H 7.048936 7.364235 8.505917 7.056946 6.141203 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627957 6.794392 0.000000 19 C 1.383785 2.782824 7.989652 0.000000 20 C 2.755757 1.390590 8.133054 2.424285 0.000000 21 C 3.503134 4.153069 6.830179 4.224700 4.786111 22 C 6.652379 7.277874 1.367467 8.007316 8.547399 23 C 2.365087 2.384347 8.633145 1.386048 1.385025 24 C 7.896785 7.766722 1.475716 9.250542 9.139630 25 C 4.675741 4.180485 7.306994 5.288252 4.842675 26 C 9.120805 9.131345 2.510308 10.486266 10.498651 27 C 8.067651 7.524259 2.483249 9.374583 8.902695 28 C 10.308918 10.119096 3.780645 11.667204 11.499408 29 C 9.385714 8.689203 3.762904 10.674511 10.056104 30 C 10.429276 9.923378 4.269875 11.754457 11.300959 31 C 11.776630 11.142504 5.705295 13.086843 12.509687 32 H 2.753433 3.844303 4.310442 3.981211 4.814130 33 H 4.137564 4.473240 3.609962 5.461309 5.725492 34 H 2.924519 4.163927 4.685015 4.205080 5.162271 35 H 4.573179 3.832828 4.106380 5.595544 4.991238 36 H 3.389176 2.998879 5.355540 4.175140 3.850411 37 H 4.567155 4.625685 4.322664 5.534460 5.580549 38 H 3.998029 2.878841 4.908525 5.047131 4.192678 39 H 3.350037 1.083006 6.583924 3.865787 2.146103 40 H 2.151686 3.865191 8.644946 1.082420 3.409505 41 H 3.838781 2.163385 8.899943 3.399324 1.083099 42 H 3.403229 4.637672 7.079685 4.051997 5.151432 43 H 7.569210 8.314967 2.211929 8.913798 9.571533 44 H 5.560369 4.719853 8.034853 6.055870 5.273242 45 H 9.259945 9.533222 2.740587 10.625843 10.873233 46 H 7.289209 6.552374 2.671270 8.554073 7.922542 47 H 11.249146 11.154625 4.655519 12.615046 12.532642 48 H 9.710376 8.759415 4.630188 10.945396 10.094112 21 22 23 24 25 21 C 0.000000 22 C 6.879714 0.000000 23 C 4.794287 8.841023 0.000000 24 C 7.831629 2.538567 9.780697 0.000000 25 C 2.090241 7.712206 5.337687 8.008284 0.000000 26 C 8.956317 3.033332 11.088175 1.400292 9.210088 27 C 7.898977 3.763332 9.717077 1.400087 7.713660 28 C 9.984830 4.413439 12.185814 2.421514 10.026711 29 C 9.044933 4.946587 10.946904 2.421522 8.666499 30 C 10.025923 5.209399 12.123471 2.794358 9.781339 31 C 11.256898 6.620912 13.394926 4.229801 10.860483 32 H 4.832048 4.222209 4.842522 5.693606 5.970136 33 H 3.240695 3.837342 6.111865 4.603620 3.883710 34 H 2.645459 4.506810 5.150972 5.941721 4.135716 35 H 6.340964 4.877884 5.741606 4.913159 6.511716 36 H 6.021113 5.792346 4.342336 6.410454 6.494733 37 H 6.910499 4.658998 5.957929 5.393362 7.551696 38 H 3.707490 5.653522 5.091695 5.581001 3.188976 39 H 4.605900 7.257935 3.369883 7.385678 4.197548 40 H 4.711233 8.512567 2.161109 9.970295 6.014856 41 H 5.594001 9.417495 2.143793 9.809659 5.321492 42 H 1.080347 6.925042 4.875404 8.200684 3.149627 43 H 7.618092 1.079845 9.810916 2.943211 8.516149 44 H 3.134324 8.551014 5.900605 8.600372 1.080344 45 H 9.173214 2.746527 11.342636 2.161852 9.651765 46 H 7.209932 4.023721 8.801600 2.145956 6.906086 47 H 10.885112 5.077516 13.182003 3.404453 10.989053 48 H 9.312244 5.884854 11.087667 3.404658 8.695559 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788051 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454035 2.454727 1.435444 32 H 6.805042 6.145938 8.074116 7.524366 8.389762 33 H 5.744733 4.810583 6.817030 6.047882 6.947934 34 H 7.008002 6.345408 8.213974 7.654601 8.499743 35 H 6.207995 4.753315 7.158068 5.933617 7.041469 36 H 7.668574 6.415729 8.736027 7.653764 8.731106 37 H 6.494389 5.650675 7.607819 6.897304 7.785132 38 H 6.940115 5.166822 7.779512 6.241371 7.477347 39 H 8.778630 6.965435 9.658691 8.037781 9.330834 40 H 11.148097 10.201839 12.377748 11.528986 12.553600 41 H 11.191361 9.445591 12.119494 10.520493 11.815862 42 H 9.257169 8.434381 10.368196 9.638262 10.542228 43 H 2.931369 4.299541 4.260164 5.300603 5.284866 44 H 9.805653 8.155407 10.514870 8.988917 10.142675 45 H 1.084376 3.401791 2.132088 3.872260 3.385353 46 H 3.391724 1.083530 3.871745 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796448 0.000000 33 H 8.261677 3.316140 0.000000 34 H 9.863694 2.595886 1.778730 0.000000 35 H 8.290744 3.058536 4.274426 4.726633 0.000000 36 H 10.018378 2.494293 4.741459 4.533679 1.776111 37 H 9.104023 2.475912 4.896139 4.856740 1.774528 38 H 8.643471 4.034869 2.566640 3.477961 3.475479 39 H 10.481074 4.297658 4.508469 4.620059 3.511423 40 H 13.912657 4.513630 6.141316 4.679880 6.473364 41 H 12.961116 5.788856 6.573292 6.162837 5.544998 42 H 11.821642 4.754470 3.634856 2.541868 6.739253 43 H 6.625164 5.158061 4.668469 5.281193 5.936021 44 H 11.126414 6.907386 4.773592 5.187332 7.119400 45 H 4.584071 6.830930 6.002474 7.062412 6.641806 46 H 4.598856 5.583480 4.264618 5.810234 3.948781 47 H 2.674808 8.949358 7.732864 9.072797 8.159110 48 H 2.675667 8.055534 6.497901 8.157811 6.177830 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975346 4.812357 0.000000 39 H 3.135309 4.678185 2.401711 0.000000 40 H 4.986922 6.192108 6.023728 4.948128 0.000000 41 H 4.510825 6.278277 4.741075 2.495395 4.297308 42 H 6.247503 7.042242 4.523990 5.261258 4.306526 43 H 6.831421 5.626101 6.641860 8.315993 9.351570 44 H 7.182053 8.308150 3.713303 4.573631 6.813097 45 H 7.950652 6.658803 7.493826 9.290995 11.199994 46 H 5.620779 5.092470 4.207721 5.937771 9.433560 47 H 9.705361 8.495268 8.826185 10.719887 13.288426 48 H 7.922264 7.343460 6.295766 8.002691 11.857104 41 42 43 44 45 41 H 0.000000 42 H 6.049685 0.000000 43 H 10.460686 7.595420 0.000000 44 H 5.553272 4.165320 9.357902 0.000000 45 H 11.635330 9.351966 2.297338 10.328930 0.000000 46 H 8.421694 7.814412 4.764737 7.318168 4.294074 47 H 13.172894 11.221969 4.718023 11.487229 2.455938 48 H 10.455803 9.999349 6.316563 8.894718 4.956300 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479676 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833371 0.0627956 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6021854428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5600465258 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 0.000002 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 3450 3027. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000212 -0.000002900 -0.000001966 2 9 0.000000279 -0.000001962 -0.000000427 3 9 -0.000000455 0.000001553 0.000000076 4 8 -0.000000280 0.000001436 0.000000288 5 7 -0.000000126 -0.000000645 0.000002186 6 7 -0.000000129 -0.000000389 -0.000001060 7 7 0.000000116 0.000000656 0.000003658 8 7 -0.000000051 -0.000000380 0.000004455 9 7 -0.000000212 0.000001655 -0.000000242 10 6 0.000000052 0.000000189 0.000000345 11 6 0.000000127 -0.000000191 -0.000001279 12 6 0.000000221 -0.000001121 0.000000978 13 6 -0.000000136 0.000000424 0.000000168 14 6 -0.000000158 0.000000848 -0.000002546 15 6 0.000000255 -0.000000956 -0.000001656 16 6 0.000000402 -0.000000458 -0.000000046 17 6 -0.000000461 0.000002041 0.000000163 18 6 0.000000342 -0.000001221 -0.000001435 19 6 -0.000000420 -0.000000287 -0.000000478 20 6 -0.000000331 0.000002332 0.000000399 21 6 0.000000465 -0.000001804 0.000003382 22 6 0.000000378 -0.000002487 -0.000001673 23 6 0.000000265 0.000001174 0.000000434 24 6 -0.000000005 -0.000000637 -0.000001135 25 6 0.000000243 0.000000049 0.000004420 26 6 0.000000241 -0.000001256 -0.000001536 27 6 -0.000000135 0.000000747 -0.000000557 28 6 0.000000031 -0.000000627 -0.000001506 29 6 0.000000123 0.000001230 -0.000000112 30 6 0.000000129 0.000000623 -0.000000728 31 6 -0.000000599 0.000001076 -0.000000129 32 1 0.000000171 -0.000001166 -0.000001777 33 1 0.000000144 -0.000001229 0.000001331 34 1 0.000000259 -0.000002159 0.000000803 35 1 -0.000000291 0.000001765 -0.000002209 36 1 -0.000000254 0.000001396 -0.000002559 37 1 -0.000000120 0.000000565 -0.000003665 38 1 -0.000000083 0.000001540 0.000001585 39 1 -0.000000362 0.000002834 0.000000626 40 1 0.000000241 -0.000001094 -0.000000271 41 1 -0.000000498 0.000003443 0.000000637 42 1 0.000000166 -0.000002384 0.000003018 43 1 0.000000536 -0.000003493 -0.000001769 44 1 -0.000000154 0.000001375 0.000005324 45 1 0.000000321 -0.000002406 -0.000001868 46 1 -0.000000204 0.000001316 -0.000000323 47 1 0.000000132 -0.000001369 -0.000001464 48 1 -0.000000385 0.000002352 0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005324 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000724 RMS 0.000000178 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 28 DE= 6.55D-11 DEPred=-9.36D-12 R=-7.00D+00 Trust test=-7.00D+00 RLast= 7.76D-05 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= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00202 0.00278 0.00307 0.00517 0.00674 Eigenvalues --- 0.00804 0.00973 0.01191 0.01456 0.01500 Eigenvalues --- 0.01707 0.01830 0.01916 0.02086 0.02100 Eigenvalues --- 0.02152 0.02160 0.02172 0.02192 0.02202 Eigenvalues --- 0.02212 0.02215 0.02217 0.02228 0.02253 Eigenvalues --- 0.02264 0.02279 0.02288 0.02310 0.02475 Eigenvalues --- 0.02498 0.02523 0.02784 0.02991 0.03903 Eigenvalues --- 0.04922 0.05127 0.05351 0.05588 0.05620 Eigenvalues --- 0.05692 0.05868 0.06318 0.06473 0.06898 Eigenvalues --- 0.07670 0.08243 0.08346 0.09307 0.12490 Eigenvalues --- 0.14270 0.15080 0.15708 0.15916 0.15964 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16010 Eigenvalues --- 0.16017 0.16067 0.16157 0.16313 0.17044 Eigenvalues --- 0.17539 0.19179 0.19591 0.21840 0.22009 Eigenvalues --- 0.22676 0.22813 0.23355 0.23976 0.24022 Eigenvalues --- 0.24214 0.24764 0.24882 0.24965 0.25107 Eigenvalues --- 0.25239 0.25474 0.25895 0.26426 0.27243 Eigenvalues --- 0.28098 0.28879 0.29461 0.30412 0.31701 Eigenvalues --- 0.32458 0.32748 0.33058 0.34505 0.34541 Eigenvalues --- 0.34607 0.34690 0.34854 0.34994 0.35035 Eigenvalues --- 0.35439 0.35487 0.35519 0.35568 0.35645 Eigenvalues --- 0.35720 0.35751 0.35971 0.36066 0.36158 Eigenvalues --- 0.36429 0.39954 0.41960 0.42037 0.42638 Eigenvalues --- 0.42985 0.43507 0.44259 0.45681 0.46276 Eigenvalues --- 0.46755 0.47018 0.47366 0.47736 0.47811 Eigenvalues --- 0.48196 0.49015 0.49788 0.50010 0.51935 Eigenvalues --- 0.52689 0.53702 0.54818 0.56254 0.60811 Eigenvalues --- 0.65025 0.66840 1.28368 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-7.96626164D-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= 2.02348929D-03 Quartic linear search produced a step of -0.89796. Iteration 1 RMS(Cart)= 0.00003095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 -0.00000 0.00000 2.49992 R14 2.56091 0.00000 -0.00000 0.00000 -0.00000 2.56091 R15 2.19176 0.00000 -0.00000 0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 -0.00000 0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 -0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 0.00000 -0.00000 2.84844 R21 2.06654 0.00000 -0.00000 0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 0.00000 2.06469 R28 2.06454 0.00000 -0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 0.00000 2.61498 R30 2.62784 -0.00000 -0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 0.00000 -0.00000 2.04658 R32 2.58414 0.00000 -0.00000 0.00000 0.00000 2.58414 R33 2.78870 -0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 -0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 0.00000 -0.00000 0.00000 0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 -0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 0.00000 -0.00000 2.64578 R42 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 0.00000 -0.00000 2.61830 R44 2.04917 0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 -0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 -0.00000 0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 -0.00000 0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 -0.00000 0.00000 -0.00000 2.71260 A1 1.56136 -0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 0.00000 0.00000 -0.00000 0.00000 1.87569 A3 2.09721 -0.00000 -0.00000 0.00000 -0.00000 2.09721 A4 1.91070 0.00000 0.00000 -0.00000 0.00000 1.91070 A5 2.26821 -0.00000 0.00000 -0.00000 0.00000 2.26821 A6 1.95297 0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 0.00000 -0.00000 1.79173 A8 1.79082 -0.00000 0.00000 -0.00000 0.00000 1.79082 A9 1.87538 0.00000 -0.00000 0.00000 -0.00000 1.87538 A10 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 -0.00000 0.00000 -0.00000 0.00000 1.92960 A12 1.92490 -0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 0.00000 0.00000 -0.00000 0.00000 1.91008 A14 1.92178 -0.00000 -0.00000 0.00000 -0.00000 1.92178 A15 1.94445 0.00000 -0.00000 0.00000 -0.00000 1.94445 A16 1.95993 -0.00000 -0.00000 0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 0.00000 -0.00000 0.00000 1.85630 A18 1.92548 -0.00000 0.00000 -0.00000 0.00000 1.92548 A19 1.89944 -0.00000 -0.00000 0.00000 -0.00000 1.89944 A20 1.87472 0.00000 -0.00000 0.00000 -0.00000 1.87472 A21 1.93250 0.00000 -0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 -0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 0.00000 0.00000 -0.00000 0.00000 1.89912 A25 1.94837 -0.00000 -0.00000 0.00000 -0.00000 1.94837 A26 1.90769 0.00000 0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 -0.00000 -0.00000 0.00000 0.00000 2.14558 A28 2.10632 0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A31 1.92868 0.00000 -0.00000 0.00000 -0.00000 1.92868 A32 1.91882 0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 -0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 -0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 -0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 0.00000 -0.00000 -0.00000 -0.00000 2.11377 A38 2.18366 -0.00000 0.00000 0.00000 0.00000 2.18366 A39 2.08228 0.00000 0.00000 -0.00000 0.00000 2.08228 A40 2.04210 0.00000 -0.00000 -0.00000 -0.00000 2.04210 A41 2.15878 -0.00000 -0.00000 0.00000 0.00000 2.15878 A42 2.13251 -0.00000 -0.00000 0.00000 -0.00000 2.13251 A43 2.05890 -0.00000 -0.00000 0.00000 0.00000 2.05890 A44 2.09175 0.00000 0.00000 -0.00000 0.00000 2.09175 A45 2.00355 -0.00000 -0.00000 -0.00000 -0.00000 2.00355 A46 2.07296 -0.00000 -0.00000 -0.00000 -0.00000 2.07296 A47 2.20659 0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 A49 2.11199 -0.00000 -0.00000 0.00000 -0.00000 2.11199 A50 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A51 2.06676 0.00000 0.00000 0.00000 0.00000 2.06676 A52 2.12037 0.00000 0.00000 -0.00000 0.00000 2.12037 A53 2.09606 -0.00000 -0.00000 0.00000 -0.00000 2.09606 A54 1.92810 -0.00000 -0.00000 0.00000 -0.00000 1.92810 A55 2.14124 0.00000 0.00000 -0.00000 0.00000 2.14125 A56 2.21383 -0.00000 -0.00000 0.00000 -0.00000 2.21383 A57 1.92114 -0.00000 0.00000 0.00000 0.00000 1.92114 A58 2.11133 0.00000 -0.00000 -0.00000 -0.00000 2.11133 A59 2.25062 0.00000 0.00000 0.00000 0.00000 2.25062 A60 2.06846 -0.00000 0.00000 0.00000 0.00000 2.06846 A61 2.08445 -0.00000 -0.00000 -0.00000 -0.00000 2.08445 A62 2.13027 0.00000 0.00000 -0.00000 0.00000 2.13027 A63 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A64 2.08392 -0.00000 0.00000 0.00000 0.00000 2.08392 A65 2.07764 -0.00000 -0.00000 -0.00000 -0.00000 2.07764 A66 2.00330 0.00000 0.00000 -0.00000 0.00000 2.00330 A67 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A68 2.15632 -0.00000 -0.00000 -0.00000 -0.00000 2.15632 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A71 2.07443 0.00000 -0.00000 -0.00000 -0.00000 2.07443 A72 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A73 2.07690 0.00000 0.00000 -0.00000 0.00000 2.07690 A74 2.09931 -0.00000 -0.00000 -0.00000 -0.00000 2.09931 A75 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A76 2.09973 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.175299D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758882 -1.708917 2.595356 2 9 0 -3.549892 -0.981823 1.771377 3 9 0 -6.992986 -0.952883 -1.393243 4 8 0 -0.814898 0.231174 -1.270388 5 7 0 -2.111703 2.017694 0.699413 6 7 0 1.553700 -1.055955 0.250850 7 7 0 -1.843991 2.724629 -0.423058 8 7 0 -3.651428 3.571114 0.626985 9 7 0 8.626114 1.001786 -1.667452 10 6 0 -1.512629 -0.224624 -0.138038 11 6 0 -0.879762 -1.584687 0.284819 12 6 0 -1.359956 0.815568 0.999469 13 6 0 -2.998400 -0.432619 -0.467548 14 6 0 -0.817434 -2.562708 -0.892876 15 6 0 0.487343 -1.413756 0.896252 16 6 0 -3.943221 -0.796289 0.490275 17 6 0 -3.470659 -0.255272 -1.767948 18 6 0 2.655979 -0.987382 1.076714 19 6 0 -5.286859 -0.977051 0.213103 20 6 0 -4.810297 -0.426574 -2.099259 21 6 0 -3.195445 2.528540 1.301664 22 6 0 2.413454 -1.305306 2.384411 23 6 0 -5.696588 -0.784495 -1.096924 24 6 0 3.950449 -0.574596 0.500788 25 6 0 -2.794205 3.643724 -0.420104 26 6 0 5.148899 -0.723987 1.209462 27 6 0 3.985154 -0.018155 -0.783506 28 6 0 6.353253 -0.318266 0.657511 29 6 0 5.184370 0.389043 -1.346536 30 6 0 6.374160 0.241686 -0.625155 31 6 0 7.619607 0.661863 -1.202055 32 1 0 -1.533302 -2.001980 1.055949 33 1 0 -0.304768 1.077912 1.097295 34 1 0 -1.724077 0.427700 1.949743 35 1 0 -0.155903 -2.177050 -1.669261 36 1 0 -1.812412 -2.713218 -1.318442 37 1 0 -0.436388 -3.529191 -0.554813 38 1 0 -1.006740 1.179307 -1.369400 39 1 0 -2.756423 0.018002 -2.534818 40 1 0 -5.984389 -1.255900 0.992416 41 1 0 -5.164714 -0.286504 -3.113100 42 1 0 -3.603641 2.118416 2.213981 43 1 0 3.097931 -1.312076 3.219582 44 1 0 -2.863453 4.390497 -1.197714 45 1 0 5.150327 -1.171984 2.196969 46 1 0 3.058039 0.092351 -1.333309 47 1 0 7.277067 -0.438583 1.211715 48 1 0 5.203437 0.821645 -2.340379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446700 0.000000 3 F 8.750541 4.676596 0.000000 4 O 4.602685 4.266601 6.291729 0.000000 5 N 5.071734 3.494939 6.085266 2.958627 0.000000 6 N 2.560236 5.325800 8.703994 3.095338 4.804550 7 N 5.961719 4.632863 6.401367 2.827423 1.353280 8 N 7.155701 4.695655 5.976109 4.775053 2.188404 9 N 9.349481 12.806849 15.743323 9.480729 11.042411 10 C 3.851536 2.893036 5.669234 1.405986 2.467429 11 C 2.835342 3.114947 6.370760 2.391700 3.829715 12 C 3.661879 2.936371 6.370519 2.406419 1.449229 13 C 5.012733 2.370349 4.133316 2.419267 2.855182 14 C 3.921924 4.130831 6.401512 2.819272 5.019023 15 C 1.745798 4.153514 7.836423 3.015950 4.309134 16 C 5.232020 1.352905 3.587928 3.733901 3.364030 17 C 6.248242 3.613997 3.610243 2.745407 3.619531 18 C 2.534929 6.244631 9.960140 4.363571 5.648329 19 C 6.539246 2.333515 2.343459 4.864051 4.391652 20 C 7.395916 4.108375 2.353634 4.133143 4.592322 21 C 5.938551 3.559341 5.814133 4.190507 1.340958 22 C 1.716103 6.003495 10.142781 5.112786 5.861621 23 C 7.494036 3.588090 1.340451 4.989245 4.891880 24 C 3.982462 7.618094 11.112571 5.147316 6.596144 25 C 7.097055 5.173908 6.301234 4.035608 2.088803 26 C 4.707763 8.720733 12.419816 6.529078 7.777744 27 C 4.968322 8.014550 11.034721 4.831120 6.596620 28 C 6.081623 9.987657 13.517782 7.443189 8.781454 29 C 6.286883 9.374860 12.251161 6.001828 7.750555 30 C 6.760762 10.282371 13.442379 7.217963 8.770323 31 C 8.192099 11.674789 14.702783 8.445770 10.007609 32 H 2.776646 2.370484 6.075138 3.303773 4.076695 33 H 3.337957 3.902271 7.420187 2.565759 2.075214 34 H 3.338718 2.313475 6.390850 3.351786 2.059529 35 H 4.386677 4.978525 6.951293 2.528422 5.199197 36 H 4.789362 3.945066 5.471994 3.109146 5.151975 37 H 3.829573 4.646951 7.094315 3.846512 5.928549 38 H 5.213305 4.582857 6.354679 0.972400 2.490748 39 H 6.454325 4.491387 4.493804 2.326746 3.856771 40 H 6.945958 2.570734 2.607768 5.835692 5.079367 41 H 8.348576 5.191265 2.597027 4.752313 5.400506 42 H 5.815972 3.132134 5.825170 4.845575 2.128366 43 H 2.453220 6.811748 11.101071 6.152372 6.676743 44 H 8.044348 6.176448 6.755959 4.637006 3.129602 45 H 4.442049 8.712698 12.664820 7.040975 8.071790 46 H 4.895416 7.379544 10.105405 3.875935 5.879212 47 H 6.783432 10.855016 14.514983 8.490542 9.718269 48 H 7.107693 9.837672 12.361179 6.141164 8.011375 6 7 8 9 10 6 N 0.000000 7 N 5.127501 0.000000 8 N 6.974568 2.255207 0.000000 9 N 7.611388 10.683623 12.751625 0.000000 10 C 3.200737 2.981464 4.423500 10.326534 0.000000 11 C 2.490471 4.472251 5.863574 10.043051 1.558557 12 C 3.542939 2.429482 3.603141 10.337734 1.548945 13 C 4.650404 3.361972 4.201706 11.773981 1.536019 14 C 3.033263 5.406521 6.925696 10.123546 2.553372 15 C 1.296797 4.929698 6.484664 8.868315 2.546307 16 C 5.508256 4.199739 4.379274 12.879327 2.574754 17 C 5.473648 3.651655 4.517700 12.162328 2.547828 18 C 1.379048 6.023127 7.795224 6.865111 4.408481 19 C 6.841118 5.095142 4.850952 14.178262 3.864487 20 C 6.813192 4.640981 4.975630 13.519017 3.842107 21 C 6.042118 2.199896 1.322903 12.283969 3.533345 22 C 2.313750 6.499853 7.978146 7.767716 4.790068 23 C 7.379489 5.254574 5.111348 14.444933 4.328791 24 C 2.457353 6.731561 8.659756 5.389628 5.511425 25 C 6.437502 1.321988 1.355175 11.788105 4.084864 26 C 3.735585 7.966089 9.809838 4.831765 6.814768 27 C 2.838819 6.452265 8.555100 4.833234 5.539393 28 C 4.872912 8.810314 10.734144 3.509115 7.906564 29 C 4.221543 7.463621 9.596442 3.510562 6.832778 30 C 5.068342 8.587424 10.637921 2.595271 7.915565 31 C 6.469703 9.717074 11.783266 1.159827 9.236651 32 H 3.327570 4.962340 5.977445 10.938613 2.141267 33 H 2.953601 2.718889 4.199688 9.349347 2.163695 34 H 3.978856 3.304609 3.917323 10.979077 2.197513 35 H 2.804714 5.331896 7.108645 9.339638 2.827953 36 H 4.066929 5.511161 6.830776 11.085392 2.770618 37 H 3.275124 6.411627 7.883366 10.192971 3.500308 38 H 3.765296 1.996140 4.086646 9.639099 1.934734 39 H 5.243137 3.552168 4.839694 11.457850 2.711171 40 H 7.577115 5.915325 5.373668 15.021280 4.726319 41 H 7.552834 5.227853 5.582068 13.926110 4.710897 42 H 6.366213 3.227667 2.152016 12.879413 3.923539 43 H 3.356132 7.347544 8.724732 7.732908 5.806326 44 H 7.160545 2.101074 2.149842 11.988084 4.924122 45 H 4.091035 8.424287 10.120905 5.633837 7.123533 46 H 2.468036 5.638026 7.807784 5.651742 4.734992 47 H 5.836210 9.791429 11.655539 3.490586 8.895300 48 H 4.853908 7.547430 9.735166 3.492851 7.144965 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526251 2.528757 0.000000 14 C 1.532114 3.909993 3.078115 0.000000 15 C 1.507329 2.897077 3.869494 2.494696 0.000000 16 C 3.169948 3.087170 1.393689 3.847582 4.491768 17 C 3.562857 3.641478 1.394819 3.623481 4.909769 18 C 3.672238 4.402763 5.887657 4.292497 2.217508 19 C 4.449368 4.387758 2.448824 4.869626 5.830851 20 C 4.740693 4.801030 2.438337 4.686297 6.165436 21 C 4.828561 2.528758 3.455055 6.032557 5.410082 22 C 3.915560 4.544755 6.179274 4.770776 2.436449 23 C 5.074578 5.075573 2.792875 5.197097 6.527612 24 C 4.939419 5.511954 7.017431 5.350476 3.585204 25 C 5.612334 3.474294 4.081730 6.530768 6.170855 26 C 6.159587 6.691750 8.323205 6.587704 4.722709 27 C 5.221374 5.695989 7.002974 5.436135 4.123587 28 C 7.352497 7.803595 9.419780 7.672025 5.972101 29 C 6.582600 6.965190 8.270760 6.703752 5.508379 30 C 7.535454 7.923717 9.398107 7.723686 6.301570 31 C 8.916112 9.246777 10.699508 9.037539 7.718826 32 H 1.093567 2.823440 2.632575 2.150535 2.110572 33 H 2.842564 1.091703 3.462094 4.180636 2.622264 34 H 2.744912 1.089057 2.864846 4.224336 3.064504 35 H 2.166401 4.186600 3.544988 1.090471 2.752860 36 H 2.171145 4.246147 2.707715 1.092585 3.447078 37 H 2.163945 4.705921 4.019984 1.092507 2.726524 38 H 3.223698 2.422521 2.716312 3.776980 3.753590 39 H 3.747109 3.882965 2.129605 3.621563 4.933983 40 H 5.163914 5.067189 3.424239 5.653273 6.474371 41 H 5.620672 5.709989 3.422457 5.386032 7.020780 42 H 4.985394 2.864712 3.750293 6.271238 5.563164 43 H 4.950675 5.415581 7.178692 5.814333 3.496194 44 H 6.468057 4.457379 4.879939 7.254390 7.021530 45 H 6.339448 6.911451 8.605118 6.862610 4.847034 46 H 4.575704 5.048125 6.140488 4.718327 3.721260 47 H 8.288941 8.730184 10.411781 8.629146 6.866646 48 H 7.048929 7.364288 8.505927 7.056911 6.141200 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627961 6.794393 0.000000 19 C 1.383786 2.782824 7.989656 0.000000 20 C 2.755757 1.390590 8.133055 2.424285 0.000000 21 C 3.503143 4.153055 6.830188 4.224706 4.786097 22 C 6.652381 7.277874 1.367467 8.007319 8.547400 23 C 2.365087 2.384347 8.633147 1.386048 1.385025 24 C 7.896790 7.766723 1.475716 9.250546 9.139630 25 C 4.675761 4.180483 7.306990 5.288273 4.842676 26 C 9.120806 9.131344 2.510309 10.486268 10.498651 27 C 8.067660 7.524261 2.483249 9.374590 8.902695 28 C 10.308921 10.119094 3.780646 11.667206 11.499407 29 C 9.385724 8.689204 3.762904 10.674518 10.056102 30 C 10.429282 9.923377 4.269876 11.754462 11.300957 31 C 11.776637 11.142503 5.705296 13.086848 12.509684 32 H 2.753432 3.844312 4.310442 3.981214 4.814140 33 H 4.137565 4.473239 3.609970 5.461309 5.725489 34 H 2.924516 4.163919 4.685032 4.205075 5.162262 35 H 4.573169 3.832829 4.106381 5.595534 4.991237 36 H 3.389163 2.998889 5.355539 4.175128 3.850419 37 H 4.567148 4.625694 4.322662 5.534454 5.580558 38 H 3.998036 2.878846 4.908515 5.047139 4.192684 39 H 3.350037 1.083006 6.583924 3.865787 2.146103 40 H 2.151686 3.865191 8.644950 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403231 4.637654 7.079702 4.051993 5.151411 43 H 7.569212 8.314966 2.211930 8.913802 9.571533 44 H 5.560391 4.719856 8.034844 6.055896 5.273250 45 H 9.259944 9.533222 2.740588 10.625845 10.873235 46 H 7.289224 6.552378 2.671270 8.554083 7.922542 47 H 11.249146 11.154623 4.655520 12.615047 12.532640 48 H 9.710389 8.759416 4.630188 10.945405 10.094110 21 22 23 24 25 21 C 0.000000 22 C 6.879715 0.000000 23 C 4.794282 8.841025 0.000000 24 C 7.831645 2.538568 9.780699 0.000000 25 C 2.090242 7.712193 5.337700 8.008285 0.000000 26 C 8.956311 3.033330 11.088177 1.400292 9.210064 27 C 7.899025 3.763336 9.717080 1.400087 7.713697 28 C 9.984832 4.413439 12.185814 2.421514 10.026694 29 C 9.044983 4.946591 10.946906 2.421522 8.666538 30 C 10.025951 5.209401 12.123472 2.794359 9.781351 31 C 11.256929 6.620915 13.394926 4.229802 10.860498 32 H 4.832050 4.222209 4.842529 5.693606 5.970140 33 H 3.240695 3.837334 6.111864 4.603638 3.883708 34 H 2.645460 4.506819 5.150965 5.941744 4.135717 35 H 6.340961 4.877888 5.741599 4.913156 6.511715 36 H 6.021110 5.792348 4.342334 6.410451 6.494739 37 H 6.910500 4.659002 5.957931 5.393354 7.551698 38 H 3.707485 5.653505 5.091703 5.580995 3.188973 39 H 4.605881 7.257933 3.369883 7.385677 4.197535 40 H 4.711245 8.512571 2.161110 9.970300 6.014881 41 H 5.593982 9.417496 2.143793 9.809658 5.321488 42 H 1.080347 6.925052 4.875389 8.200708 3.149627 43 H 7.618092 1.079845 9.810919 2.943214 8.516133 44 H 3.134324 8.550996 5.900624 8.600367 1.080344 45 H 9.173187 2.746521 11.342638 2.161853 9.651720 46 H 7.210004 4.023726 8.801604 2.145956 6.906153 47 H 10.885101 5.077514 13.182003 3.404453 10.989021 48 H 9.312314 5.884859 11.087669 3.404658 8.695623 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805044 6.145934 8.074118 7.524363 8.389761 33 H 5.744728 4.810635 6.817035 6.047933 6.947963 34 H 7.008009 6.345452 8.213987 7.654645 8.499774 35 H 6.208008 4.753288 7.158077 5.933591 7.041461 36 H 7.668585 6.415707 8.736033 7.653743 8.731098 37 H 6.494402 5.650638 7.607824 6.897268 7.785116 38 H 6.940097 5.166836 7.779497 6.241385 7.477347 39 H 8.778627 6.965434 9.658687 8.037779 9.330831 40 H 11.148100 10.201848 12.377751 11.528994 12.553606 41 H 11.191360 9.445587 12.119492 10.520487 11.815857 42 H 9.257173 8.434434 10.368208 9.638317 10.542263 43 H 2.931365 4.299548 4.260163 5.300611 5.284871 44 H 9.805622 8.155440 10.514845 8.988951 10.142679 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796447 0.000000 33 H 8.261709 3.316133 0.000000 34 H 9.863726 2.595883 1.778730 0.000000 35 H 8.290734 3.058536 4.274432 4.726635 0.000000 36 H 10.018369 2.494293 4.741461 4.533674 1.776111 37 H 9.104005 2.475913 4.896139 4.856740 1.774528 38 H 8.643472 4.034869 2.566638 3.477958 3.475481 39 H 10.481070 4.297669 4.508467 4.620052 3.511431 40 H 13.912664 4.513629 6.141316 4.679876 6.473352 41 H 12.961109 5.788867 6.573289 6.162828 5.545000 42 H 11.821680 4.754472 3.634858 2.541869 6.739250 43 H 6.625169 5.158060 4.668458 5.281200 5.936026 44 H 11.126422 6.907391 4.773589 5.187332 7.119400 45 H 4.584070 6.830937 6.002448 7.062403 6.641834 46 H 4.598856 5.583474 4.264696 5.810294 3.948731 47 H 2.674809 8.949361 7.732857 9.072802 8.159126 48 H 2.675667 8.055528 6.497969 8.157866 6.177791 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975356 4.812359 0.000000 39 H 3.135329 4.678200 2.401712 0.000000 40 H 4.986906 6.192098 6.023736 4.948128 0.000000 41 H 4.510839 6.278289 4.741080 2.495395 4.297308 42 H 6.247496 7.042242 4.523985 5.261237 4.306529 43 H 6.831423 5.626106 6.641842 8.315990 9.351575 44 H 7.182063 8.308154 3.713301 4.573622 6.813128 45 H 7.950676 6.658837 7.493799 9.290994 11.199995 46 H 5.620742 5.092410 4.207755 5.937771 9.433572 47 H 9.705375 8.495285 8.826164 10.719884 13.288428 48 H 7.922231 7.343408 6.295793 8.002688 11.857114 41 42 43 44 45 41 H 0.000000 42 H 6.049660 0.000000 43 H 10.460686 7.595430 0.000000 44 H 5.553273 4.165320 9.357881 0.000000 45 H 11.635333 9.351950 2.297323 10.328878 0.000000 46 H 8.421690 7.814485 4.764748 7.318231 4.294074 47 H 13.172892 11.221968 4.718019 11.487188 2.455937 48 H 10.455795 9.999421 6.316573 8.894779 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479676 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833369 0.0627954 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6015937441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5594548555 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3554 802. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2866 1257. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000270 -0.000002908 -0.000001984 2 9 0.000000275 -0.000001917 -0.000000466 3 9 -0.000000304 0.000001556 0.000000147 4 8 -0.000000137 0.000001382 0.000000374 5 7 0.000000083 -0.000000751 0.000002396 6 7 0.000000114 -0.000000326 -0.000001174 7 7 0.000000095 0.000000642 0.000003409 8 7 0.000000119 -0.000000544 0.000004487 9 7 -0.000000217 0.000001688 -0.000000204 10 6 0.000000020 0.000000149 0.000000218 11 6 0.000000062 -0.000000258 -0.000001378 12 6 0.000000181 -0.000001110 0.000001095 13 6 -0.000000093 0.000000516 0.000000034 14 6 -0.000000153 0.000000850 -0.000002582 15 6 0.000000111 -0.000000982 -0.000001436 16 6 0.000000161 -0.000000512 0.000000096 17 6 -0.000000381 0.000001959 0.000000237 18 6 0.000000194 -0.000001276 -0.000001465 19 6 -0.000000130 -0.000000229 -0.000000263 20 6 -0.000000366 0.000002295 0.000000428 21 6 0.000000254 -0.000001540 0.000003366 22 6 0.000000402 -0.000002482 -0.000001666 23 6 0.000000021 0.000001218 0.000000164 24 6 0.000000054 -0.000000624 -0.000001121 25 6 -0.000000001 0.000000171 0.000004482 26 6 0.000000216 -0.000001397 -0.000001543 27 6 -0.000000140 0.000000848 -0.000000545 28 6 0.000000065 -0.000000819 -0.000001327 29 6 -0.000000111 0.000001373 -0.000000150 30 6 0.000000030 0.000000627 -0.000000719 31 6 -0.000000391 0.000001119 -0.000000254 32 1 0.000000156 -0.000001149 -0.000001798 33 1 0.000000176 -0.000001220 0.000001314 34 1 0.000000275 -0.000002147 0.000000831 35 1 -0.000000277 0.000001781 -0.000002214 36 1 -0.000000238 0.000001414 -0.000002543 37 1 -0.000000130 0.000000583 -0.000003640 38 1 -0.000000182 0.000001521 0.000001550 39 1 -0.000000373 0.000002766 0.000000594 40 1 0.000000178 -0.000001057 -0.000000294 41 1 -0.000000491 0.000003405 0.000000620 42 1 0.000000269 -0.000002357 0.000003009 43 1 0.000000515 -0.000003497 -0.000001798 44 1 -0.000000133 0.000001315 0.000005298 45 1 0.000000338 -0.000002514 -0.000001971 46 1 -0.000000197 0.000001420 -0.000000261 47 1 0.000000187 -0.000001468 -0.000001526 48 1 -0.000000377 0.000002489 0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005298 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000081 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 29 DE= -4.59D-11 DEPred=-1.18D-10 R= 3.91D-01 Trust test= 3.91D-01 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00063 0.00311 0.00367 0.00510 0.00585 Eigenvalues --- 0.00771 0.00989 0.01214 0.01457 0.01509 Eigenvalues --- 0.01721 0.01817 0.01927 0.02088 0.02100 Eigenvalues --- 0.02152 0.02160 0.02165 0.02193 0.02199 Eigenvalues --- 0.02212 0.02214 0.02217 0.02231 0.02250 Eigenvalues --- 0.02259 0.02278 0.02288 0.02310 0.02479 Eigenvalues --- 0.02504 0.02584 0.02725 0.02942 0.03898 Eigenvalues --- 0.04926 0.05142 0.05350 0.05574 0.05621 Eigenvalues --- 0.05696 0.05956 0.06369 0.06490 0.06860 Eigenvalues --- 0.07715 0.08271 0.08399 0.09324 0.12546 Eigenvalues --- 0.14774 0.15211 0.15917 0.15945 0.15981 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16014 Eigenvalues --- 0.16054 0.16067 0.16246 0.16320 0.17063 Eigenvalues --- 0.17488 0.19170 0.20340 0.21971 0.22208 Eigenvalues --- 0.22768 0.23030 0.23407 0.24063 0.24093 Eigenvalues --- 0.24191 0.24758 0.24927 0.25020 0.25177 Eigenvalues --- 0.25314 0.25497 0.25895 0.26400 0.27320 Eigenvalues --- 0.28102 0.28904 0.29535 0.31111 0.31690 Eigenvalues --- 0.32514 0.33204 0.33360 0.34512 0.34557 Eigenvalues --- 0.34616 0.34701 0.34863 0.35047 0.35353 Eigenvalues --- 0.35487 0.35502 0.35570 0.35650 0.35691 Eigenvalues --- 0.35726 0.35840 0.35998 0.36106 0.36246 Eigenvalues --- 0.36462 0.39984 0.41976 0.42176 0.42654 Eigenvalues --- 0.43242 0.43532 0.44730 0.45754 0.46448 Eigenvalues --- 0.46823 0.47296 0.47410 0.47752 0.48092 Eigenvalues --- 0.48231 0.49046 0.49832 0.50154 0.51879 Eigenvalues --- 0.52677 0.53796 0.54941 0.56306 0.60962 Eigenvalues --- 0.65152 0.66875 1.28542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.40595332D-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: 0.73774 0.26226 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 -0.00000 0.00000 -0.00000 2.53308 R5 2.65693 0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 -0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 -0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 -0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 -0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 -0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 -0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 0.00000 2.61925 R35 2.04548 0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 -0.00000 0.00000 0.00000 2.61732 R37 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 0.00000 -0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 -0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 0.00000 0.00000 2.64617 R41 2.64578 -0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R43 2.61830 -0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 -0.00000 0.00000 0.00000 1.87569 A3 2.09721 -0.00000 0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 0.00000 -0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 0.00000 -0.00000 0.00000 0.00000 2.26821 A6 1.95297 0.00000 -0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 -0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 -0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 -0.00000 -0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 -0.00000 0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 -0.00000 -0.00000 0.00000 0.00000 1.91008 A14 1.92178 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.752100D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758889 -1.708870 2.595376 2 9 0 -3.549899 -0.981876 1.771363 3 9 0 -6.992973 -0.952899 -1.393277 4 8 0 -0.814891 0.231192 -1.270362 5 7 0 -2.111726 2.017696 0.699428 6 7 0 1.553704 -1.055944 0.250859 7 7 0 -1.843979 2.724648 -0.423024 8 7 0 -3.651471 3.571095 0.626956 9 7 0 8.626124 1.001723 -1.667495 10 6 0 -1.512631 -0.224616 -0.138021 11 6 0 -0.879756 -1.584675 0.284839 12 6 0 -1.359980 0.815571 0.999492 13 6 0 -2.998398 -0.432620 -0.467547 14 6 0 -0.817425 -2.562699 -0.892853 15 6 0 0.487348 -1.413734 0.896268 16 6 0 -3.943221 -0.796319 0.490263 17 6 0 -3.470651 -0.255245 -1.767945 18 6 0 2.655984 -0.987360 1.076720 19 6 0 -5.286856 -0.977088 0.213079 20 6 0 -4.810285 -0.426552 -2.099268 21 6 0 -3.195500 2.528520 1.301641 22 6 0 2.413461 -1.305262 2.384423 23 6 0 -5.696578 -0.784506 -1.096947 24 6 0 3.950456 -0.574589 0.500786 25 6 0 -2.794207 3.643728 -0.420097 26 6 0 5.148909 -0.724002 1.209448 27 6 0 3.985157 -0.018143 -0.783507 28 6 0 6.353265 -0.318297 0.657487 29 6 0 5.184373 0.389038 -1.346547 30 6 0 6.374168 0.241659 -0.625177 31 6 0 7.619615 0.661817 -1.202088 32 1 0 -1.533293 -2.001968 1.055970 33 1 0 -0.304795 1.077919 1.097339 34 1 0 -1.724117 0.427697 1.949758 35 1 0 -0.155898 -2.177041 -1.669240 36 1 0 -1.812403 -2.713217 -1.318418 37 1 0 -0.436374 -3.529179 -0.554787 38 1 0 -1.006727 1.179327 -1.369364 39 1 0 -2.756413 0.018054 -2.534804 40 1 0 -5.984387 -1.255963 0.992380 41 1 0 -5.164698 -0.286460 -3.113107 42 1 0 -3.603725 2.118379 2.213938 43 1 0 3.097939 -1.312018 3.219593 44 1 0 -2.863434 4.390511 -1.197701 45 1 0 5.150340 -1.172005 2.196951 46 1 0 3.058038 0.092379 -1.333300 47 1 0 7.277082 -0.438633 1.211681 48 1 0 5.203437 0.821643 -2.340388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446703 0.000000 3 F 8.750555 4.676596 0.000000 4 O 4.602668 4.266601 6.291731 0.000000 5 N 5.071720 3.494971 6.085263 2.958622 0.000000 6 N 2.560236 5.325804 8.703993 3.095331 4.804566 7 N 5.961690 4.632905 6.401397 2.827424 1.353280 8 N 7.155695 4.695692 5.976077 4.775034 2.188405 9 N 9.349480 12.806871 15.743314 9.480728 11.042461 10 C 3.851529 2.893035 5.669235 1.405986 2.467427 11 C 2.835342 3.114929 6.370764 2.391700 3.829714 12 C 3.661865 2.936383 6.370514 2.406420 1.449229 13 C 5.012735 2.370349 4.133316 2.419268 2.855182 14 C 3.921930 4.130795 6.401506 2.819281 5.019023 15 C 1.745798 4.153512 7.836428 3.015940 4.309135 16 C 5.232025 1.352905 3.587928 3.733902 3.364046 17 C 6.248248 3.613997 3.610243 2.745408 3.619512 18 C 2.534929 6.244641 9.960143 4.363558 5.648342 19 C 6.539256 2.333515 2.343459 4.864052 4.391665 20 C 7.395926 4.108375 2.353634 4.133144 4.592305 21 C 5.938553 3.559370 5.814092 4.190490 1.340958 22 C 1.716104 6.003506 10.142790 5.112769 5.861619 23 C 7.494048 3.588090 1.340451 4.989247 4.891878 24 C 3.982462 7.618108 11.112571 5.147308 6.596169 25 C 7.097033 5.173952 6.301246 4.035597 2.088803 26 C 4.707764 8.720752 12.419818 6.529071 7.777779 27 C 4.968321 8.014562 11.034714 4.831113 6.596644 28 C 6.081624 9.987678 13.517782 7.443185 8.781497 29 C 6.286882 9.374875 12.251153 6.001825 7.750587 30 C 6.760761 10.282390 13.442374 7.217960 8.770363 31 C 8.192098 11.674810 14.702776 8.445768 10.007655 32 H 2.776648 2.370458 6.075151 3.303774 4.076691 33 H 3.337923 3.902276 7.420183 2.565766 2.075213 34 H 3.338721 2.313482 6.390835 3.351787 2.059530 35 H 4.386682 4.978496 6.951279 2.528431 5.199199 36 H 4.789367 3.945020 5.471986 3.109161 5.151974 37 H 3.829583 4.646910 7.094314 3.846520 5.928548 38 H 5.213276 4.582869 6.354692 0.972400 2.490740 39 H 6.454329 4.491387 4.493804 2.326746 3.856740 40 H 6.945969 2.570734 2.607768 5.835693 5.079387 41 H 8.348588 5.191265 2.597027 4.752314 5.400481 42 H 5.815989 3.132148 5.825097 4.845556 2.128366 43 H 2.453221 6.811763 11.101083 6.152352 6.676738 44 H 8.044321 6.176497 6.755988 4.636997 3.129602 45 H 4.442050 8.712717 12.664825 7.040966 8.071826 46 H 4.895414 7.379552 10.105396 3.875927 5.879224 47 H 6.783433 10.855039 14.514984 8.490538 9.718316 48 H 7.107691 9.837686 12.361167 6.141162 8.011406 6 7 8 9 10 6 N 0.000000 7 N 5.127499 0.000000 8 N 6.974581 2.255207 0.000000 9 N 7.611386 10.683644 12.751687 0.000000 10 C 3.200741 2.981472 4.423488 10.326546 0.000000 11 C 2.490471 4.472254 5.863566 10.043049 1.558557 12 C 3.542962 2.429482 3.603141 10.337783 1.548945 13 C 4.650405 3.361994 4.201687 11.773985 1.536020 14 C 3.033256 5.406532 6.925682 10.123527 2.553374 15 C 1.296797 4.929688 6.484665 8.868313 2.546306 16 C 5.508258 4.199776 4.379282 12.879337 2.574754 17 C 5.473649 3.651662 4.517646 12.162320 2.547829 18 C 1.379048 6.023114 7.795242 6.865110 4.408483 19 C 6.841119 5.095182 4.850953 14.178267 3.864487 20 C 6.813193 4.640994 4.975573 13.519005 3.842108 21 C 6.042140 2.199896 1.322903 12.284041 3.533331 22 C 2.313750 6.499825 7.978154 7.767715 4.790065 23 C 7.379489 5.254603 5.111318 14.444928 4.328791 24 C 2.457353 6.731557 8.659786 5.389627 5.511430 25 C 6.437502 1.321988 1.355175 11.788136 4.084861 26 C 3.735583 7.966093 9.809885 4.831765 6.814776 27 C 2.838820 6.452261 8.555122 4.833233 5.539399 28 C 4.872909 8.810325 10.734199 3.509115 7.906574 29 C 4.221544 7.463626 9.596476 3.510561 6.832786 30 C 5.068341 8.587435 10.637971 2.595271 7.915575 31 C 6.469701 9.717090 11.783323 1.159827 9.236662 32 H 3.327570 4.962343 5.977438 10.938610 2.141267 33 H 2.953629 2.718880 4.199693 9.349408 2.163696 34 H 3.978889 3.304609 3.917326 10.979140 2.197512 35 H 2.804707 5.331907 7.108630 9.339617 2.827954 36 H 4.066923 5.511180 6.830756 11.085373 2.770620 37 H 3.275114 6.411635 7.883353 10.192942 3.500309 38 H 3.765284 1.996138 4.086627 9.639099 1.934735 39 H 5.243138 3.552154 4.839624 11.457835 2.711172 40 H 7.577116 5.915371 5.373688 15.021289 4.726319 41 H 7.552834 5.227857 5.581994 13.926090 4.710898 42 H 6.366246 3.227667 2.152016 12.879505 3.923521 43 H 3.356132 7.347509 8.724740 7.732908 5.806322 44 H 7.160538 2.101074 2.149842 11.988099 4.924123 45 H 4.091031 8.424291 10.120956 5.633837 7.123540 46 H 2.468040 5.638015 7.807790 5.651741 4.734996 47 H 5.836207 9.791444 11.655604 3.490586 8.895311 48 H 4.853910 7.547436 9.735195 3.492850 7.144973 11 12 13 14 15 11 C 0.000000 12 C 2.550005 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909994 3.078111 0.000000 15 C 1.507329 2.897082 3.869496 2.494696 0.000000 16 C 3.169940 3.087174 1.393689 3.847559 4.491769 17 C 3.562869 3.641468 1.394819 3.623498 4.909774 18 C 3.672237 4.402783 5.887659 4.292492 2.217508 19 C 4.449364 4.387759 2.448824 4.869606 5.830853 20 C 4.740704 4.801020 2.438337 4.686309 6.165443 21 C 4.828553 2.528758 3.455028 6.032541 5.410089 22 C 3.915560 4.544758 6.179276 4.770777 2.436449 23 C 5.074581 5.075568 2.792875 5.197092 6.527617 24 C 4.939419 5.511985 7.017434 5.350467 3.585203 25 C 5.612331 3.474293 4.081735 6.530767 6.170847 26 C 6.159584 6.691787 8.323210 6.587687 4.722707 27 C 5.221376 5.696021 7.002974 5.436130 4.123588 28 C 7.352494 7.803638 9.419785 7.672006 5.972099 29 C 6.582601 6.965227 8.270762 6.703743 5.508380 30 C 7.535453 7.923760 9.398111 7.723671 6.301569 31 C 8.916109 9.246823 10.699511 9.037521 7.718824 32 H 1.093566 2.823430 2.632582 2.150535 2.110573 33 H 2.842560 1.091703 3.462093 4.180641 2.622262 34 H 2.744912 1.089058 2.864838 4.224334 3.064521 35 H 2.166402 4.186607 3.544980 1.090471 2.752859 36 H 2.171145 4.246144 2.707709 1.092585 3.447078 37 H 2.163945 4.705921 4.019982 1.092507 2.726523 38 H 3.223696 2.422517 2.716321 3.776991 3.753574 39 H 3.747128 3.882951 2.129605 3.621597 4.933990 40 H 5.163906 5.067193 3.424239 5.653244 6.474372 41 H 5.620687 5.709976 3.422457 5.386054 7.020788 42 H 4.985382 2.864712 3.750250 6.271213 5.563179 43 H 4.950675 5.415582 7.178695 5.814335 3.496194 44 H 6.468056 4.457378 4.879952 7.254393 7.021517 45 H 6.339443 6.911486 8.605124 6.862590 4.847030 46 H 4.575708 5.048149 6.140485 4.718331 3.721262 47 H 8.288937 8.730229 10.411788 8.629123 6.866644 48 H 7.048931 7.364325 8.505927 7.056905 6.141200 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627967 6.794392 0.000000 19 C 1.383786 2.782825 7.989662 0.000000 20 C 2.755757 1.390590 8.133055 2.424285 0.000000 21 C 3.503138 4.153000 6.830217 4.224692 4.786038 22 C 6.652389 7.277875 1.367467 8.007329 8.547405 23 C 2.365087 2.384347 8.633150 1.386048 1.385025 24 C 7.896797 7.766720 1.475716 9.250552 9.139626 25 C 4.675790 4.180462 7.306985 5.288304 4.842661 26 C 9.120817 9.131343 2.510309 10.486277 10.498649 27 C 8.067665 7.524254 2.483249 9.374592 8.902686 28 C 10.308932 10.119091 3.780646 11.667215 11.499402 29 C 9.385730 8.689196 3.762904 10.674520 10.056091 30 C 10.429292 9.923371 4.269875 11.754467 11.300949 31 C 11.776646 11.142495 5.705295 13.086852 12.509672 32 H 2.753428 3.844332 4.310442 3.981215 4.814160 33 H 4.137566 4.473234 3.609989 5.461309 5.725484 34 H 2.924511 4.163905 4.685069 4.205066 5.162246 35 H 4.573146 3.832836 4.106376 5.595511 4.991238 36 H 3.389131 2.998914 5.355535 4.175098 3.850437 37 H 4.567125 4.625714 4.322654 5.534434 5.580575 38 H 3.998048 2.878852 4.908494 5.047154 4.192692 39 H 3.350037 1.083006 6.583921 3.865787 2.146103 40 H 2.151686 3.865191 8.644957 1.082420 3.409506 41 H 3.838781 2.163384 8.899943 3.399324 1.083099 42 H 3.403202 4.637585 7.079749 4.051949 5.151331 43 H 7.569222 8.314967 2.211929 8.913815 9.571538 44 H 5.560429 4.719845 8.034828 6.055939 5.273248 45 H 9.259956 9.533222 2.740588 10.625855 10.873236 46 H 7.289224 6.552368 2.671269 8.554081 7.922531 47 H 11.249160 11.154621 4.655520 12.615058 12.532637 48 H 9.710393 8.759405 4.630188 10.945404 10.094095 21 22 23 24 25 21 C 0.000000 22 C 6.879734 0.000000 23 C 4.794242 8.841033 0.000000 24 C 7.831688 2.538567 9.780699 0.000000 25 C 2.090241 7.712175 5.337710 8.008290 0.000000 26 C 8.956370 3.033332 11.088179 1.400292 9.210081 27 C 7.899061 3.763334 9.717075 1.400087 7.713698 28 C 9.984899 4.413441 12.185816 2.421514 10.026718 29 C 9.045029 4.946589 10.946900 2.421522 8.666549 30 C 10.026011 5.209401 12.123469 2.794358 9.781372 31 C 11.256996 6.620914 13.394921 4.229801 10.860525 32 H 4.832039 4.222210 4.842542 5.693605 5.970140 33 H 3.240703 3.837324 6.111861 4.603675 3.883705 34 H 2.645464 4.506843 5.150951 5.941790 4.135718 35 H 6.340948 4.877888 5.741587 4.913146 6.511712 36 H 6.021085 5.792348 4.342326 6.410443 6.494742 37 H 6.910486 4.659005 5.957929 5.393339 7.551697 38 H 3.707468 5.653476 5.091715 5.580980 3.188960 39 H 4.605816 7.257931 3.369883 7.385670 4.197491 40 H 4.711247 8.512583 2.161110 9.970308 6.014925 41 H 5.593912 9.417500 2.143793 9.809652 5.321457 42 H 1.080347 6.925093 4.875319 8.200769 3.149627 43 H 7.618113 1.079845 9.810929 2.943213 8.516112 44 H 3.134324 8.550968 5.900649 8.600358 1.080344 45 H 9.173250 2.746526 11.342643 2.161852 9.651739 46 H 7.210023 4.023723 8.801596 2.145956 6.906142 47 H 10.885176 5.077517 13.182005 3.404453 10.989051 48 H 9.312354 5.884856 11.087659 3.404658 8.695631 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721135 2.454035 2.454726 1.435443 32 H 6.805041 6.145936 8.074115 7.524363 8.389760 33 H 5.744770 4.810678 6.817085 6.047984 6.948018 34 H 7.008064 6.345496 8.214047 7.654695 8.499831 35 H 6.207991 4.753283 7.158057 5.933581 7.041444 36 H 7.668569 6.415704 8.736016 7.653735 8.731084 37 H 6.494377 5.650630 7.607796 6.897253 7.785092 38 H 6.940086 5.166823 7.779491 6.241378 7.477342 39 H 8.778621 6.965423 9.658679 8.037765 9.330819 40 H 11.148112 10.201852 12.377763 11.528999 12.553615 41 H 11.191355 9.445574 12.119482 10.520471 11.815842 42 H 9.257253 8.434484 10.368296 9.638379 10.542343 43 H 2.931370 4.299544 4.260166 5.300607 5.284870 44 H 9.805623 8.155426 10.514852 8.988945 10.142684 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391724 1.083530 3.871745 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261767 3.316116 0.000000 34 H 9.863786 2.595870 1.778730 0.000000 35 H 8.290715 3.058536 4.274448 4.726640 0.000000 36 H 10.018351 2.494293 4.741464 4.533664 1.776111 37 H 9.103977 2.475913 4.896140 4.856737 1.774528 38 H 8.643470 4.034868 2.566636 3.477954 3.475492 39 H 10.481055 4.297694 4.508460 4.620036 3.511456 40 H 13.912673 4.513624 6.141318 4.679870 6.473322 41 H 12.961091 5.788893 6.573283 6.162809 5.545010 42 H 11.821767 4.754455 3.634871 2.541874 6.739230 43 H 6.625168 5.158062 4.668443 5.281223 5.936027 44 H 11.126432 6.907394 4.773584 5.187334 7.119399 45 H 4.584070 6.830932 6.002484 7.062458 6.641814 46 H 4.598855 5.583478 4.264733 5.810328 3.948735 47 H 2.674808 8.949357 7.732909 9.072865 8.159103 48 H 2.675666 8.055530 6.498021 8.157913 6.177784 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975375 4.812366 0.000000 39 H 3.135378 4.678238 2.401709 0.000000 40 H 4.986866 6.192067 6.023751 4.948128 0.000000 41 H 4.510869 6.278318 4.741086 2.495396 4.297308 42 H 6.247455 7.042220 4.523967 5.261165 4.306500 43 H 6.831425 5.626110 6.641808 8.315986 9.351592 44 H 7.182074 8.308155 3.713291 4.573584 6.813184 45 H 7.950657 6.658806 7.493787 9.290990 11.200008 46 H 5.620746 5.092413 4.207739 5.937758 9.433571 47 H 9.705353 8.495251 8.826159 10.719876 13.288442 48 H 7.922226 7.343397 6.295789 8.002672 11.857116 41 42 43 44 45 41 H 0.000000 42 H 6.049570 0.000000 43 H 10.460690 7.595477 0.000000 44 H 5.553256 4.165320 9.357846 0.000000 45 H 11.635331 9.352036 2.297336 10.328883 0.000000 46 H 8.421675 7.814516 4.764741 7.318207 4.294074 47 H 13.172883 11.222067 4.718025 11.487202 2.455937 48 H 10.455774 9.999476 6.316568 8.894771 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479676 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833373 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6013849525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5592460337 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 -0.000002 -0.000003 Rot= 1.000000 0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2552 210. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000389 -0.000002829 -0.000001995 2 9 0.000000225 -0.000001911 -0.000000301 3 9 -0.000000312 0.000001532 0.000000135 4 8 -0.000000221 0.000001308 0.000000589 5 7 -0.000000209 -0.000000521 0.000002712 6 7 -0.000000018 -0.000000446 -0.000001137 7 7 0.000000002 0.000000322 0.000003061 8 7 0.000000503 -0.000000878 0.000004599 9 7 -0.000000486 0.000001638 -0.000000066 10 6 -0.000000025 -0.000000144 0.000000076 11 6 -0.000000013 -0.000000169 -0.000001658 12 6 0.000000225 -0.000001082 0.000001135 13 6 -0.000000130 0.000000581 -0.000000045 14 6 -0.000000210 0.000001026 -0.000002539 15 6 0.000000204 -0.000000958 -0.000001419 16 6 0.000000208 -0.000000520 -0.000000145 17 6 -0.000000106 0.000001954 0.000000549 18 6 0.000000132 -0.000001065 -0.000001288 19 6 -0.000000101 -0.000000155 -0.000000221 20 6 -0.000000419 0.000002217 0.000000383 21 6 0.000000227 -0.000001403 0.000003361 22 6 0.000000470 -0.000002749 -0.000001700 23 6 -0.000000020 0.000001273 0.000000175 24 6 0.000000165 -0.000000708 -0.000001187 25 6 -0.000000103 0.000000530 0.000004572 26 6 0.000000158 -0.000001339 -0.000001616 27 6 -0.000000147 0.000000814 -0.000000511 28 6 -0.000000097 -0.000000815 -0.000001259 29 6 -0.000000180 0.000001288 -0.000000195 30 6 -0.000000167 0.000000592 -0.000000617 31 6 0.000000288 0.000001295 -0.000000560 32 1 0.000000183 -0.000001268 -0.000001799 33 1 0.000000213 -0.000001125 0.000001333 34 1 0.000000254 -0.000002058 0.000000836 35 1 -0.000000290 0.000001787 -0.000002188 36 1 -0.000000279 0.000001411 -0.000002569 37 1 -0.000000087 0.000000571 -0.000003682 38 1 -0.000000131 0.000001544 0.000001481 39 1 -0.000000459 0.000002650 0.000000496 40 1 0.000000174 -0.000001019 -0.000000324 41 1 -0.000000471 0.000003380 0.000000615 42 1 0.000000332 -0.000002306 0.000002944 43 1 0.000000504 -0.000003520 -0.000001824 44 1 -0.000000161 0.000001273 0.000005273 45 1 0.000000312 -0.000002446 -0.000001868 46 1 -0.000000215 0.000001361 -0.000000294 47 1 0.000000223 -0.000001372 -0.000001482 48 1 -0.000000338 0.000002461 0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005273 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000077 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 30 DE= 2.91D-11 DEPred=-2.75D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00109 0.00300 0.00352 0.00402 0.00565 Eigenvalues --- 0.00760 0.00971 0.01216 0.01437 0.01500 Eigenvalues --- 0.01708 0.01832 0.01922 0.02082 0.02101 Eigenvalues --- 0.02152 0.02161 0.02175 0.02193 0.02196 Eigenvalues --- 0.02213 0.02214 0.02218 0.02230 0.02249 Eigenvalues --- 0.02260 0.02277 0.02287 0.02315 0.02481 Eigenvalues --- 0.02507 0.02575 0.02714 0.02935 0.03897 Eigenvalues --- 0.04929 0.05108 0.05335 0.05579 0.05620 Eigenvalues --- 0.05693 0.05904 0.06325 0.06495 0.06831 Eigenvalues --- 0.07679 0.08259 0.08335 0.09314 0.12437 Eigenvalues --- 0.14307 0.15086 0.15775 0.15936 0.15977 Eigenvalues --- 0.16000 0.16000 0.16005 0.16006 0.16008 Eigenvalues --- 0.16024 0.16070 0.16139 0.16350 0.17114 Eigenvalues --- 0.17519 0.19129 0.20026 0.21893 0.22023 Eigenvalues --- 0.22679 0.22805 0.23352 0.23980 0.24075 Eigenvalues --- 0.24219 0.24765 0.24909 0.24984 0.25168 Eigenvalues --- 0.25264 0.25450 0.25890 0.26447 0.27300 Eigenvalues --- 0.28254 0.28858 0.29517 0.30503 0.31671 Eigenvalues --- 0.32470 0.32849 0.33317 0.34506 0.34550 Eigenvalues --- 0.34612 0.34692 0.34866 0.35024 0.35123 Eigenvalues --- 0.35460 0.35489 0.35522 0.35583 0.35649 Eigenvalues --- 0.35715 0.35734 0.35977 0.36060 0.36176 Eigenvalues --- 0.36423 0.40056 0.41980 0.42069 0.42654 Eigenvalues --- 0.43011 0.43528 0.44416 0.45751 0.46348 Eigenvalues --- 0.46756 0.47081 0.47388 0.47738 0.47836 Eigenvalues --- 0.48227 0.49039 0.49822 0.49931 0.51970 Eigenvalues --- 0.52637 0.53688 0.54876 0.56255 0.61038 Eigenvalues --- 0.65039 0.66810 1.28398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-9.45814630D-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: 0.73032 0.26968 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 -0.00000 0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 -0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 -0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 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-0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00193 -0.00000 -0.00000 0.00000 -0.00000 -0.00193 D100 3.13912 -0.00000 -0.00000 -0.00000 -0.00000 3.13912 D101 -3.13027 0.00000 0.00000 0.00000 0.00000 -3.13027 D102 0.02490 0.00000 0.00000 0.00000 0.00000 0.02490 D103 0.00963 0.00000 -0.00000 -0.00000 -0.00000 0.00963 D104 -3.11839 -0.00000 -0.00000 -0.00000 -0.00000 -3.11839 D105 3.13232 -0.00000 -0.00000 -0.00000 -0.00000 3.13232 D106 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D107 -0.00762 0.00000 0.00000 0.00000 0.00000 -0.00762 D108 3.13607 0.00000 0.00000 0.00000 0.00000 3.13607 D109 -0.00514 -0.00000 0.00000 0.00000 0.00000 -0.00514 D110 -3.13997 -0.00000 -0.00000 -0.00000 -0.00000 -3.13997 D111 3.12308 0.00000 0.00000 0.00000 0.00000 3.12308 D112 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D113 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D114 -3.13859 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 0.00000 -0.00000 0.00000 0.00000 0.00088 D117 -0.00146 0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.039157D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758885 -1.708907 2.595363 2 9 0 -3.549892 -0.981839 1.771375 3 9 0 -6.992985 -0.952890 -1.393245 4 8 0 -0.814897 0.231174 -1.270382 5 7 0 -2.111708 2.017696 0.699409 6 7 0 1.553701 -1.055951 0.250854 7 7 0 -1.843984 2.724632 -0.423058 8 7 0 -3.651435 3.571113 0.626964 9 7 0 8.626116 1.001774 -1.667460 10 6 0 -1.512630 -0.224623 -0.138034 11 6 0 -0.879760 -1.584684 0.284827 12 6 0 -1.359963 0.815570 0.999472 13 6 0 -2.998400 -0.432622 -0.467547 14 6 0 -0.817432 -2.562707 -0.892866 15 6 0 0.487344 -1.413750 0.896258 16 6 0 -3.943221 -0.796299 0.490275 17 6 0 -3.470659 -0.255268 -1.767945 18 6 0 2.655980 -0.987376 1.076717 19 6 0 -5.286858 -0.977063 0.213101 20 6 0 -4.810297 -0.426571 -2.099258 21 6 0 -3.195458 2.528540 1.301648 22 6 0 2.413457 -1.305295 2.384415 23 6 0 -5.696587 -0.784501 -1.096926 24 6 0 3.950451 -0.574593 0.500789 25 6 0 -2.794200 3.643724 -0.420115 26 6 0 5.148904 -0.724011 1.209451 27 6 0 3.985151 -0.018129 -0.783496 28 6 0 6.353258 -0.318293 0.657498 29 6 0 5.184367 0.389065 -1.346528 30 6 0 6.374161 0.241682 -0.625158 31 6 0 7.619608 0.661855 -1.202061 32 1 0 -1.533299 -2.001977 1.055957 33 1 0 -0.304776 1.077915 1.097305 34 1 0 -1.724090 0.427704 1.949744 35 1 0 -0.155903 -2.177050 -1.669253 36 1 0 -1.812410 -2.713221 -1.318432 37 1 0 -0.436384 -3.529189 -0.554802 38 1 0 -1.006736 1.179308 -1.369393 39 1 0 -2.756424 0.018012 -2.534814 40 1 0 -5.984387 -1.255920 0.992412 41 1 0 -5.164714 -0.286495 -3.113098 42 1 0 -3.603663 2.118415 2.213961 43 1 0 3.097934 -1.312061 3.219586 44 1 0 -2.863440 4.390497 -1.197726 45 1 0 5.150334 -1.172028 2.196948 46 1 0 3.058033 0.092397 -1.333289 47 1 0 7.277075 -0.438631 1.211692 48 1 0 5.203431 0.821686 -2.340363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446700 0.000000 3 F 8.750545 4.676596 0.000000 4 O 4.602683 4.266601 6.291730 0.000000 5 N 5.071737 3.494953 6.085265 2.958624 0.000000 6 N 2.560236 5.325799 8.703994 3.095336 4.804553 7 N 5.961716 4.632881 6.401378 2.827421 1.353280 8 N 7.155706 4.695675 5.976103 4.775046 2.188404 9 N 9.349480 12.806852 15.743322 9.480729 11.042419 10 C 3.851536 2.893036 5.669234 1.405986 2.467428 11 C 2.835342 3.114940 6.370761 2.391699 3.829715 12 C 3.661880 2.936376 6.370517 2.406420 1.449229 13 C 5.012735 2.370349 4.133316 2.419268 2.855183 14 C 3.921924 4.130819 6.401511 2.819273 5.019023 15 C 1.745798 4.153511 7.836424 3.015947 4.309135 16 C 5.232021 1.352905 3.587928 3.733902 3.364037 17 C 6.248245 3.613997 3.610243 2.745409 3.619524 18 C 2.534929 6.244632 9.960142 4.363568 5.648333 19 C 6.539249 2.333515 2.343459 4.864052 4.391658 20 C 7.395920 4.108375 2.353634 4.133144 4.592316 21 C 5.938559 3.559358 5.814122 4.190501 1.340958 22 C 1.716104 6.003497 10.142783 5.112783 5.861624 23 C 7.494040 3.588090 1.340451 4.989246 4.891880 24 C 3.982462 7.618095 11.112572 5.147314 6.596149 25 C 7.097054 5.173928 6.301241 4.035603 2.088803 26 C 4.707764 8.720738 12.419817 6.529079 7.777762 27 C 4.968321 8.014548 11.034720 4.831115 6.596611 28 C 6.081623 9.987662 13.517783 7.443190 8.781472 29 C 6.286882 9.374859 12.251160 6.001825 7.750549 30 C 6.760761 10.282374 13.442379 7.217963 8.770329 31 C 8.192098 11.674793 14.702783 8.445770 10.007617 32 H 2.776647 2.370475 6.075141 3.303774 4.076696 33 H 3.337953 3.902273 7.420185 2.565762 2.075214 34 H 3.338727 2.313477 6.390843 3.351786 2.059529 35 H 4.386677 4.978515 6.951290 2.528422 5.199195 36 H 4.789362 3.945052 5.471993 3.109149 5.151974 37 H 3.829573 4.646937 7.094316 3.846512 5.928549 38 H 5.213300 4.582862 6.354685 0.972400 2.490743 39 H 6.454329 4.491387 4.493804 2.326747 3.856760 40 H 6.945960 2.570733 2.607768 5.835693 5.079376 41 H 8.348581 5.191265 2.597027 4.752314 5.400496 42 H 5.815986 3.132148 5.825149 4.845569 2.128366 43 H 2.453221 6.811751 11.101075 6.152368 6.676746 44 H 8.044346 6.176469 6.755972 4.637001 3.129602 45 H 4.442050 8.712704 12.664822 7.040976 8.071816 46 H 4.895414 7.379539 10.105403 3.875926 5.879188 47 H 6.783432 10.855024 14.514984 8.490545 9.718293 48 H 7.107691 9.837670 12.361177 6.141159 8.011361 6 7 8 9 10 6 N 0.000000 7 N 5.127497 0.000000 8 N 6.974570 2.255207 0.000000 9 N 7.611387 10.683621 12.751633 0.000000 10 C 3.200738 2.981466 4.423497 10.326536 0.000000 11 C 2.490471 4.472251 5.863573 10.043051 1.558557 12 C 3.542945 2.429482 3.603141 10.337745 1.548945 13 C 4.650404 3.361979 4.201702 11.773982 1.536019 14 C 3.033262 5.406522 6.925692 10.123542 2.553372 15 C 1.296797 4.929695 6.484665 8.868315 2.546307 16 C 5.508256 4.199753 4.379282 12.879328 2.574754 17 C 5.473649 3.651657 4.517683 12.162328 2.547829 18 C 1.379047 6.023122 7.795228 6.865111 4.408482 19 C 6.841118 5.095157 4.850959 14.178263 3.864487 20 C 6.813194 4.640985 4.975613 13.519016 3.842108 21 C 6.042123 2.199896 1.322903 12.283982 3.533342 22 C 2.313750 6.499848 7.978152 7.767715 4.790069 23 C 7.379489 5.254585 5.111342 14.444933 4.328791 24 C 2.457353 6.731556 8.659761 5.389627 5.511426 25 C 6.437499 1.321987 1.355175 11.788104 4.084863 26 C 3.735583 7.966097 9.809860 4.831765 6.814773 27 C 2.838821 6.452245 8.555087 4.833233 5.539391 28 C 4.872910 8.810321 10.734165 3.509115 7.906569 29 C 4.221545 7.463604 9.596432 3.510561 6.832777 30 C 5.068342 8.587421 10.637928 2.595271 7.915567 31 C 6.469703 9.717071 11.783273 1.159827 9.236653 32 H 3.327570 4.962342 5.977446 10.938612 2.141267 33 H 2.953608 2.718886 4.199689 9.349361 2.163695 34 H 3.978866 3.304609 3.917324 10.979093 2.197513 35 H 2.804713 5.331895 7.108638 9.339634 2.827952 36 H 4.066928 5.511164 6.830771 11.085388 2.770618 37 H 3.275121 6.411627 7.883363 10.192964 3.500308 38 H 3.765291 1.996136 4.086638 9.639097 1.934735 39 H 5.243140 3.552161 4.839671 11.457849 2.711172 40 H 7.577114 5.915343 5.373682 15.021281 4.726319 41 H 7.552836 5.227853 5.582045 13.926108 4.710897 42 H 6.366223 3.227668 2.152016 12.879433 3.923535 43 H 3.356132 7.347536 8.724739 7.732907 5.806327 44 H 7.160539 2.101074 2.149842 11.988077 4.924122 45 H 4.091031 8.424302 10.120938 5.633837 7.123539 46 H 2.468041 5.637991 7.807754 5.651742 4.734986 47 H 5.836207 9.791443 11.655569 3.490587 8.895306 48 H 4.853911 7.547404 9.735144 3.492850 7.144962 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526252 2.528755 0.000000 14 C 1.532114 3.909993 3.078114 0.000000 15 C 1.507330 2.897079 3.869495 2.494696 0.000000 16 C 3.169944 3.087171 1.393689 3.847575 4.491767 17 C 3.562861 3.641474 1.394819 3.623487 4.909771 18 C 3.672237 4.402769 5.887658 4.292495 2.217508 19 C 4.449366 4.387758 2.448824 4.869621 5.830850 20 C 4.740696 4.801026 2.438337 4.686302 6.165439 21 C 4.828561 2.528758 3.455048 6.032554 5.410086 22 C 3.915560 4.544759 6.179275 4.770776 2.436449 23 C 5.074579 5.075571 2.792875 5.197096 6.527614 24 C 4.939419 5.511963 7.017432 5.350474 3.585203 25 C 5.612332 3.474294 4.081732 6.530765 6.170852 26 C 6.159584 6.691767 8.323208 6.587693 4.722707 27 C 5.221377 5.695988 7.002972 5.436142 4.123589 28 C 7.352495 7.803612 9.419783 7.672015 5.972100 29 C 6.582602 6.965191 8.270760 6.703757 5.508380 30 C 7.535454 7.923727 9.398108 7.723683 6.301569 31 C 8.916111 9.246787 10.699509 9.037535 7.718825 32 H 1.093567 2.823439 2.632576 2.150534 2.110572 33 H 2.842563 1.091703 3.462094 4.180637 2.622264 34 H 2.744914 1.089057 2.864842 4.224337 3.064512 35 H 2.166401 4.186601 3.544985 1.090471 2.752860 36 H 2.171145 4.246146 2.707713 1.092585 3.447078 37 H 2.163945 4.705922 4.019984 1.092507 2.726523 38 H 3.223697 2.422519 2.716316 3.776982 3.753585 39 H 3.747116 3.882960 2.129605 3.621574 4.933987 40 H 5.163911 5.067190 3.424239 5.653264 6.474370 41 H 5.620677 5.709984 3.422457 5.386040 7.020784 42 H 4.985394 2.864713 3.750282 6.271234 5.563171 43 H 4.950676 5.415585 7.178694 5.814333 3.496194 44 H 6.468056 4.457379 4.879944 7.254388 7.021525 45 H 6.339443 6.911473 8.605122 6.862592 4.847030 46 H 4.575709 5.048113 6.140483 4.718345 3.721263 47 H 8.288938 8.730205 10.411785 8.629131 6.866644 48 H 7.048933 7.364283 8.505925 7.056922 6.141201 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627961 6.794394 0.000000 19 C 1.383786 2.782825 7.989657 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503146 4.153038 6.830197 4.224706 4.786078 22 C 6.652383 7.277876 1.367467 8.007321 8.547403 23 C 2.365087 2.384347 8.633148 1.386048 1.385025 24 C 7.896791 7.766724 1.475716 9.250547 9.139631 25 C 4.675774 4.180476 7.306987 5.288287 4.842671 26 C 9.120809 9.131346 2.510308 10.486271 10.498652 27 C 8.067659 7.524260 2.483249 9.374589 8.902694 28 C 10.308924 10.119096 3.780646 11.667209 11.499408 29 C 9.385723 8.689203 3.762904 10.674517 10.056101 30 C 10.429284 9.923377 4.269875 11.754463 11.300957 31 C 11.776639 11.142503 5.705295 13.086849 12.509683 32 H 2.753430 3.844318 4.310442 3.981213 4.814145 33 H 4.137565 4.473237 3.609976 5.461309 5.725488 34 H 2.924513 4.163913 4.685045 4.205070 5.162255 35 H 4.573162 3.832832 4.106380 5.595528 4.991239 36 H 3.389153 2.998898 5.355538 4.175120 3.850426 37 H 4.567141 4.625700 4.322659 5.534449 5.580564 38 H 3.998041 2.878849 4.908509 5.047145 4.192687 39 H 3.350037 1.083006 6.583926 3.865787 2.146103 40 H 2.151686 3.865191 8.644950 1.082420 3.409506 41 H 3.838781 2.163384 8.899946 3.399324 1.083099 42 H 3.403227 4.637633 7.079717 4.051984 5.151386 43 H 7.569215 8.314968 2.211929 8.913805 9.571536 44 H 5.560407 4.719851 8.034837 6.055914 5.273249 45 H 9.259949 9.533224 2.740587 10.625848 10.873236 46 H 7.289219 6.552375 2.671270 8.554079 7.922541 47 H 11.249151 11.154625 4.655519 12.615051 12.532641 48 H 9.710387 8.759414 4.630188 10.945403 10.094108 21 22 23 24 25 21 C 0.000000 22 C 6.879725 0.000000 23 C 4.794272 8.841028 0.000000 24 C 7.831655 2.538567 9.780699 0.000000 25 C 2.090241 7.712190 5.337705 8.008282 0.000000 26 C 8.956336 3.033332 11.088178 1.400292 9.210076 27 C 7.899019 3.763334 9.717079 1.400087 7.713678 28 C 9.984857 4.413440 12.185816 2.421514 10.026705 29 C 9.044980 4.946589 10.946905 2.421522 8.666521 30 C 10.025962 5.209400 12.123472 2.794358 9.781349 31 C 11.256941 6.620914 13.394926 4.229801 10.860497 32 H 4.832051 4.222209 4.842532 5.693606 5.970142 33 H 3.240696 3.837334 6.111863 4.603647 3.883706 34 H 2.645461 4.506831 5.150958 5.941758 4.135717 35 H 6.340956 4.877888 5.741597 4.913154 6.511710 36 H 6.021104 5.792347 4.342333 6.410449 6.494739 37 H 6.910498 4.659001 5.957931 5.393349 7.551696 38 H 3.707478 5.653499 5.091708 5.580990 3.188966 39 H 4.605859 7.257936 3.369882 7.385678 4.197519 40 H 4.711251 8.512573 2.161110 9.970301 6.014901 41 H 5.593959 9.417499 2.143793 9.809659 5.321477 42 H 1.080347 6.925069 4.875369 8.200725 3.149627 43 H 7.618103 1.079845 9.810922 2.943212 8.516130 44 H 3.134324 8.550990 5.900634 8.600360 1.080344 45 H 9.173223 2.746525 11.342640 2.161852 9.651742 46 H 7.209981 4.023723 8.801601 2.145956 6.906116 47 H 10.885135 5.077516 13.182005 3.404453 10.989041 48 H 9.312300 5.884856 11.087667 3.404658 8.695594 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454035 2.454727 1.435444 32 H 6.805042 6.145937 8.074116 7.524365 8.389761 33 H 5.744748 4.810634 6.817055 6.047936 6.947976 34 H 7.008033 6.345456 8.214011 7.654652 8.499789 35 H 6.207997 4.753297 7.158067 5.933598 7.041458 36 H 7.668575 6.415715 8.736024 7.653749 8.731096 37 H 6.494386 5.650647 7.607809 6.897274 7.785110 38 H 6.940098 5.166824 7.779499 6.241375 7.477344 39 H 8.778629 6.965433 9.658688 8.037778 9.330831 40 H 11.148103 10.201846 12.377754 11.528993 12.553608 41 H 11.191361 9.445586 12.119492 10.520487 11.815856 42 H 9.257205 8.434434 10.368240 9.638320 10.542282 43 H 2.931368 4.299544 4.260165 5.300606 5.284869 44 H 9.805629 8.155414 10.514851 8.988927 10.142672 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261722 3.316129 0.000000 34 H 9.863742 2.595882 1.778730 0.000000 35 H 8.290731 3.058536 4.274436 4.726637 0.000000 36 H 10.018366 2.494292 4.741461 4.533672 1.776111 37 H 9.103999 2.475913 4.896139 4.856742 1.774528 38 H 8.643469 4.034869 2.566638 3.477957 3.475482 39 H 10.481069 4.297677 4.508465 4.620046 3.511439 40 H 13.912665 4.513626 6.141316 4.679872 6.473343 41 H 12.961108 5.788874 6.573287 6.162820 5.545005 42 H 11.821700 4.754473 3.634861 2.541871 6.739245 43 H 6.625167 5.158061 4.668458 5.281212 5.936026 44 H 11.126414 6.907393 4.773587 5.187332 7.119394 45 H 4.584070 6.830932 6.002473 7.062433 6.641817 46 H 4.598855 5.583478 4.264682 5.810287 3.948752 47 H 2.674809 8.949358 7.732882 9.072830 8.159112 48 H 2.675666 8.055532 6.497965 8.157867 6.177804 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975360 4.812359 0.000000 39 H 3.135344 4.678212 2.401713 0.000000 40 H 4.986894 6.192089 6.023742 4.948128 0.000000 41 H 4.510850 6.278300 4.741083 2.495395 4.297308 42 H 6.247487 7.042240 4.523979 5.261214 4.306526 43 H 6.831423 5.626105 6.641834 8.315992 9.351578 44 H 7.182064 8.308152 3.713295 4.573607 6.813152 45 H 7.950660 6.658810 7.493803 9.290996 11.199998 46 H 5.620759 5.092433 4.207734 5.937769 9.433568 47 H 9.705361 8.495263 8.826169 10.719885 13.288432 48 H 7.922243 7.343421 6.295780 8.002687 11.857112 41 42 43 44 45 41 H 0.000000 42 H 6.049631 0.000000 43 H 10.460689 7.595449 0.000000 44 H 5.553267 4.165320 9.357874 0.000000 45 H 11.635333 9.351993 2.297334 10.328895 0.000000 46 H 8.421689 7.814469 4.764742 7.318189 4.294074 47 H 13.172892 11.222009 4.718023 11.487203 2.455937 48 H 10.455793 9.999413 6.316567 8.894743 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479676 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833369 0.0627954 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6014577464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5593188574 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3122 594. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000284 -0.000002735 -0.000001903 2 9 0.000000252 -0.000001885 -0.000000510 3 9 -0.000000335 0.000001552 0.000000121 4 8 -0.000000262 0.000001410 0.000000389 5 7 0.000000100 -0.000000810 0.000002580 6 7 -0.000000066 -0.000000307 -0.000001197 7 7 -0.000000067 0.000000397 0.000003770 8 7 -0.000000179 -0.000000589 0.000004289 9 7 -0.000000372 0.000001594 -0.000000131 10 6 -0.000000051 0.000000191 0.000000307 11 6 0.000000045 -0.000000240 -0.000001346 12 6 0.000000152 -0.000000997 0.000001142 13 6 -0.000000201 0.000000425 0.000000071 14 6 -0.000000154 0.000000877 -0.000002580 15 6 0.000000176 -0.000001083 -0.000001580 16 6 0.000000250 -0.000000470 -0.000000202 17 6 -0.000000177 0.000001976 0.000000513 18 6 0.000000196 -0.000001217 -0.000001430 19 6 0.000000017 -0.000000234 -0.000000158 20 6 -0.000000329 0.000002312 0.000000320 21 6 0.000000653 -0.000001762 0.000003250 22 6 0.000000393 -0.000002637 -0.000001650 23 6 -0.000000109 0.000001152 0.000000290 24 6 0.000000061 -0.000000575 -0.000001149 25 6 0.000000087 0.000000643 0.000004402 26 6 0.000000188 -0.000001352 -0.000001486 27 6 -0.000000149 0.000000772 -0.000000541 28 6 0.000000064 -0.000000849 -0.000001095 29 6 -0.000000341 0.000001325 -0.000000335 30 6 -0.000000210 0.000000519 -0.000000570 31 6 0.000000220 0.000001367 -0.000000542 32 1 0.000000215 -0.000001138 -0.000001833 33 1 0.000000137 -0.000001258 0.000001327 34 1 0.000000335 -0.000002105 0.000000728 35 1 -0.000000290 0.000001758 -0.000002214 36 1 -0.000000222 0.000001405 -0.000002552 37 1 -0.000000123 0.000000556 -0.000003654 38 1 -0.000000139 0.000001456 0.000001511 39 1 -0.000000371 0.000002808 0.000000571 40 1 0.000000162 -0.000001072 -0.000000321 41 1 -0.000000517 0.000003421 0.000000562 42 1 0.000000264 -0.000002388 0.000002941 43 1 0.000000523 -0.000003523 -0.000001788 44 1 -0.000000147 0.000001355 0.000005286 45 1 0.000000331 -0.000002437 -0.000001941 46 1 -0.000000185 0.000001361 -0.000000283 47 1 0.000000219 -0.000001397 -0.000001501 48 1 -0.000000330 0.000002429 0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005286 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000110 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 31 DE= 0.00D+00 DEPred=-2.04D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00164 0.00284 0.00300 0.00510 0.00677 Eigenvalues --- 0.00747 0.00964 0.01216 0.01438 0.01504 Eigenvalues --- 0.01663 0.01815 0.01933 0.02095 0.02101 Eigenvalues --- 0.02153 0.02160 0.02173 0.02194 0.02199 Eigenvalues --- 0.02211 0.02214 0.02216 0.02231 0.02252 Eigenvalues --- 0.02258 0.02278 0.02288 0.02308 0.02477 Eigenvalues --- 0.02511 0.02635 0.02683 0.02919 0.03886 Eigenvalues --- 0.04904 0.05172 0.05323 0.05551 0.05619 Eigenvalues --- 0.05680 0.05733 0.06333 0.06487 0.06817 Eigenvalues --- 0.07664 0.08214 0.08341 0.09306 0.12532 Eigenvalues --- 0.14362 0.15098 0.15364 0.15941 0.15949 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16007 Eigenvalues --- 0.16019 0.16073 0.16137 0.16310 0.16995 Eigenvalues --- 0.17455 0.18677 0.19515 0.21946 0.22028 Eigenvalues --- 0.22722 0.22882 0.23306 0.23849 0.24065 Eigenvalues --- 0.24195 0.24769 0.24870 0.24977 0.25201 Eigenvalues --- 0.25293 0.25521 0.25903 0.26448 0.27143 Eigenvalues --- 0.28182 0.28952 0.29433 0.30458 0.31764 Eigenvalues --- 0.32331 0.32736 0.32957 0.34508 0.34540 Eigenvalues --- 0.34615 0.34696 0.34840 0.34977 0.35045 Eigenvalues --- 0.35448 0.35486 0.35517 0.35572 0.35648 Eigenvalues --- 0.35716 0.35729 0.35971 0.36059 0.36160 Eigenvalues --- 0.36305 0.39925 0.41949 0.42077 0.42608 Eigenvalues --- 0.43025 0.43472 0.44394 0.45771 0.46068 Eigenvalues --- 0.46705 0.46990 0.47379 0.47747 0.47835 Eigenvalues --- 0.48300 0.48977 0.49855 0.50043 0.51788 Eigenvalues --- 0.52656 0.53726 0.54857 0.56091 0.60595 Eigenvalues --- 0.65035 0.65947 1.28204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.86800736D-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: 0.54134 0.45866 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 -0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 -0.00000 0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 -0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 -0.00000 0.00000 -0.00000 2.62783 R31 2.04658 0.00000 -0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 0.00000 -0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 -0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 -0.00000 0.00000 -0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 -0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 -0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 0.00000 0.00000 0.00000 0.00000 1.87569 A3 2.09721 0.00000 -0.00000 0.00000 -0.00000 2.09721 A4 1.91070 -0.00000 -0.00000 0.00000 -0.00000 1.91070 A5 2.26821 -0.00000 -0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 0.00000 -0.00000 0.00000 0.00000 1.95297 A7 1.79173 0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 -0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 -0.00000 -0.00000 0.00000 -0.00000 1.92177 A15 1.94445 0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95993 -0.00000 -0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 -0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 -0.00000 -0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 -0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87472 0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 -0.00000 -0.00000 0.00000 -0.00000 1.93250 A22 1.89715 0.00000 -0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A25 1.94837 -0.00000 -0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 -0.00000 -0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 -0.00000 -0.00000 0.00000 0.00000 2.14558 A28 2.10632 0.00000 0.00000 0.00000 0.00000 2.10632 A29 2.03128 0.00000 -0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A31 1.92868 0.00000 -0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 0.00000 -0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 -0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 -0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 -0.00000 -0.00000 0.00000 -0.00000 1.89261 A36 1.98573 0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18366 -0.00000 -0.00000 -0.00000 -0.00000 2.18366 A39 2.08228 -0.00000 -0.00000 0.00000 -0.00000 2.08228 A40 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13251 -0.00000 -0.00000 0.00000 0.00000 2.13251 A43 2.05890 -0.00000 -0.00000 0.00000 -0.00000 2.05890 A44 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A45 2.00355 -0.00000 0.00000 -0.00000 -0.00000 2.00355 A46 2.07296 -0.00000 -0.00000 -0.00000 -0.00000 2.07296 A47 2.20659 0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04676 -0.00000 -0.00000 0.00000 0.00000 2.04676 A49 2.11199 -0.00000 0.00000 0.00000 0.00000 2.11199 A50 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A51 2.06676 -0.00000 0.00000 -0.00000 0.00000 2.06676 A52 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A53 2.09606 0.00000 -0.00000 -0.00000 -0.00000 2.09606 A54 1.92810 0.00000 0.00000 0.00000 0.00000 1.92810 A55 2.14125 0.00000 -0.00000 -0.00000 -0.00000 2.14125 A56 2.21383 -0.00000 0.00000 -0.00000 0.00000 2.21383 A57 1.92114 -0.00000 0.00000 0.00000 0.00000 1.92114 A58 2.11133 0.00000 -0.00000 -0.00000 -0.00000 2.11133 A59 2.25062 0.00000 -0.00000 0.00000 0.00000 2.25062 A60 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 A61 2.08445 -0.00000 -0.00000 0.00000 0.00000 2.08445 A62 2.13027 -0.00000 0.00000 -0.00000 -0.00000 2.13027 A63 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A64 2.08392 -0.00000 -0.00000 0.00000 -0.00000 2.08392 A65 2.07764 0.00000 0.00000 -0.00000 -0.00000 2.07764 A66 2.00330 -0.00000 0.00000 0.00000 0.00000 2.00330 A67 2.12355 0.00000 -0.00000 -0.00000 -0.00000 2.12355 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10724 0.00000 -0.00000 0.00000 0.00000 2.10725 A70 2.10143 -0.00000 0.00000 0.00000 0.00000 2.10143 A71 2.07443 -0.00000 -0.00000 -0.00000 -0.00000 2.07443 A72 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A73 2.07690 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-3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D115 3.14063 0.00000 0.00000 -0.00000 0.00000 3.14063 D116 0.00088 0.00000 -0.00000 -0.00000 -0.00000 0.00088 D117 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 0.00000 0.00000 3.13338 D120 -0.00525 0.00000 -0.00000 0.00000 0.00000 -0.00525 D121 0.00344 -0.00000 -0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 0.00000 0.00000 -0.00135 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=-6.641643D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758886 -1.708874 2.595369 2 9 0 -3.549901 -0.981874 1.771360 3 9 0 -6.992972 -0.952897 -1.393284 4 8 0 -0.814892 0.231203 -1.270360 5 7 0 -2.111729 2.017694 0.699442 6 7 0 1.553706 -1.055945 0.250854 7 7 0 -1.843991 2.724651 -0.423008 8 7 0 -3.651476 3.571093 0.626990 9 7 0 8.626130 1.001709 -1.667498 10 6 0 -1.512631 -0.224612 -0.138022 11 6 0 -0.879756 -1.584673 0.284829 12 6 0 -1.359980 0.815569 0.999498 13 6 0 -2.998398 -0.432615 -0.467549 14 6 0 -0.817422 -2.562689 -0.892870 15 6 0 0.487348 -1.413736 0.896260 16 6 0 -3.943222 -0.796316 0.490259 17 6 0 -3.470649 -0.255241 -1.767948 18 6 0 2.655984 -0.987361 1.076717 19 6 0 -5.286856 -0.977085 0.213074 20 6 0 -4.810283 -0.426548 -2.099273 21 6 0 -3.195499 2.528514 1.301666 22 6 0 2.413459 -1.305266 2.384419 23 6 0 -5.696578 -0.784503 -1.096953 24 6 0 3.950457 -0.574591 0.500784 25 6 0 -2.794219 3.643731 -0.420069 26 6 0 5.148903 -0.723950 1.209471 27 6 0 3.985167 -0.018201 -0.783533 28 6 0 6.353259 -0.318248 0.657509 29 6 0 5.184385 0.388976 -1.346574 30 6 0 6.374172 0.241651 -0.625180 31 6 0 7.619620 0.661805 -1.202091 32 1 0 -1.533293 -2.001971 1.055957 33 1 0 -0.304796 1.077919 1.097343 34 1 0 -1.724114 0.427689 1.949762 35 1 0 -0.155894 -2.177025 -1.669253 36 1 0 -1.812400 -2.713205 -1.318436 37 1 0 -0.436371 -3.529171 -0.554810 38 1 0 -1.006732 1.179338 -1.369360 39 1 0 -2.756411 0.018058 -2.534807 40 1 0 -5.984388 -1.255961 0.992374 41 1 0 -5.164695 -0.286456 -3.113112 42 1 0 -3.603718 2.118369 2.213964 43 1 0 3.097935 -1.312027 3.219591 44 1 0 -2.863452 4.390517 -1.197669 45 1 0 5.150327 -1.171906 2.196995 46 1 0 3.058055 0.092280 -1.333345 47 1 0 7.277071 -0.438541 1.211723 48 1 0 5.203456 0.821537 -2.340434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446703 0.000000 3 F 8.750552 4.676596 0.000000 4 O 4.602667 4.266601 6.291730 0.000000 5 N 5.071714 3.494961 6.085264 2.958624 0.000000 6 N 2.560236 5.325807 8.703994 3.095335 4.804571 7 N 5.961687 4.632894 6.401390 2.827425 1.353280 8 N 7.155687 4.695679 5.976084 4.775040 2.188405 9 N 9.349482 12.806876 15.743317 9.480733 11.042475 10 C 3.851526 2.893035 5.669234 1.405986 2.467428 11 C 2.835343 3.114934 6.370763 2.391700 3.829714 12 C 3.661859 2.936380 6.370516 2.406420 1.449229 13 C 5.012732 2.370349 4.133316 2.419268 2.855182 14 C 3.921933 4.130803 6.401504 2.819280 5.019023 15 C 1.745798 4.153515 7.836427 3.015941 4.309136 16 C 5.232024 1.352905 3.587928 3.733902 3.364042 17 C 6.248244 3.613997 3.610243 2.745408 3.619518 18 C 2.534929 6.244643 9.960143 4.363560 5.648344 19 C 6.539254 2.333515 2.343459 4.864052 4.391661 20 C 7.395922 4.108375 2.353634 4.133144 4.592311 21 C 5.938543 3.559359 5.814101 4.190495 1.340958 22 C 1.716103 6.003506 10.142788 5.112768 5.861616 23 C 7.494045 3.588090 1.340450 4.989246 4.891879 24 C 3.982462 7.618111 11.112571 5.147311 6.596174 25 C 7.097028 5.173939 6.301243 4.035602 2.088803 26 C 4.707763 8.720747 12.419818 6.529068 7.777758 27 C 4.968324 8.014574 11.034718 4.831126 6.596683 28 C 6.081624 9.987674 13.517781 7.443183 8.781481 29 C 6.286885 9.374886 12.251156 6.001836 7.750625 30 C 6.760763 10.282394 13.442376 7.217964 8.770375 31 C 8.192100 11.674815 14.702778 8.445773 10.007669 32 H 2.776649 2.370465 6.075149 3.303774 4.076690 33 H 3.337921 3.902275 7.420184 2.565764 2.075213 34 H 3.338712 2.313481 6.390840 3.351787 2.059529 35 H 4.386684 4.978502 6.951279 2.528430 5.199200 36 H 4.789370 3.945029 5.471984 3.109159 5.151974 37 H 3.829588 4.646919 7.094311 3.846518 5.928548 38 H 5.213276 4.582866 6.354688 0.972400 2.490744 39 H 6.454325 4.491387 4.493804 2.326747 3.856751 40 H 6.945968 2.570734 2.607768 5.835693 5.079381 41 H 8.348583 5.191265 2.597027 4.752314 5.400489 42 H 5.815976 3.132140 5.825114 4.845561 2.128366 43 H 2.453220 6.811762 11.101081 6.152352 6.676735 44 H 8.044317 6.176482 6.755981 4.637000 3.129602 45 H 4.442048 8.712706 12.664825 7.040960 8.071783 46 H 4.895419 7.379571 10.105401 3.875950 5.879295 47 H 6.783432 10.855032 14.514983 8.490533 9.718286 48 H 7.107695 9.837702 12.361171 6.141178 8.011465 6 7 8 9 10 6 N 0.000000 7 N 5.127508 0.000000 8 N 6.974587 2.255207 0.000000 9 N 7.611386 10.683666 12.751706 0.000000 10 C 3.200744 2.981471 4.423491 10.326550 0.000000 11 C 2.490471 4.472254 5.863567 10.043048 1.558557 12 C 3.542965 2.429482 3.603141 10.337790 1.548945 13 C 4.650407 3.361989 4.201691 11.773988 1.536020 14 C 3.033254 5.406531 6.925685 10.123520 2.553373 15 C 1.296797 4.929691 6.484665 8.868314 2.546306 16 C 5.508261 4.199766 4.379277 12.879341 2.574754 17 C 5.473649 3.651663 4.517661 12.162322 2.547829 18 C 1.379048 6.023121 7.795243 6.865111 4.408484 19 C 6.841121 5.095172 4.850950 14.178271 3.864487 20 C 6.813192 4.640992 4.975588 13.519007 3.842108 21 C 6.042144 2.199896 1.322903 12.284054 3.533334 22 C 2.313750 6.499827 7.978149 7.767718 4.790063 23 C 7.379490 5.254597 5.111324 14.444931 4.328791 24 C 2.457353 6.731568 8.659792 5.389628 5.511432 25 C 6.437511 1.321988 1.355175 11.788161 4.084862 26 C 3.735587 7.966078 9.809859 4.831765 6.814771 27 C 2.838815 6.452310 8.555169 4.833233 5.539411 28 C 4.872913 8.810316 10.734180 3.509115 7.906571 29 C 4.221540 7.463674 9.596523 3.510561 6.832797 30 C 5.068341 8.587454 10.637985 2.595271 7.915578 31 C 6.469701 9.717111 11.783340 1.159827 9.236665 32 H 3.327570 4.962341 5.977437 10.938610 2.141266 33 H 2.953633 2.718881 4.199692 9.349417 2.163696 34 H 3.978889 3.304609 3.917325 10.979144 2.197513 35 H 2.804704 5.331907 7.108634 9.339609 2.827954 36 H 4.066921 5.511176 6.830759 11.085366 2.770620 37 H 3.275110 6.411634 7.883355 10.192932 3.500308 38 H 3.765292 1.996141 4.086634 9.639111 1.934735 39 H 5.243138 3.552162 4.839644 11.457837 2.711172 40 H 7.577118 5.915359 5.373680 15.021293 4.726319 41 H 7.552833 5.227859 5.582014 13.926091 4.710898 42 H 6.366246 3.227667 2.152016 12.879513 3.923524 43 H 3.356132 7.347511 8.724734 7.732913 5.806320 44 H 7.160548 2.101073 2.149842 11.988130 4.924122 45 H 4.091039 8.424254 10.120904 5.633836 7.123531 46 H 2.468030 5.638097 7.807871 5.651741 4.735017 47 H 5.836211 9.791419 11.655565 3.490587 8.895304 48 H 4.853904 7.547508 9.735270 3.492850 7.144989 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078111 0.000000 15 C 1.507329 2.897082 3.869496 2.494696 0.000000 16 C 3.169942 3.087173 1.393689 3.847563 4.491770 17 C 3.562866 3.641471 1.394819 3.623492 4.909772 18 C 3.672237 4.402782 5.887660 4.292492 2.217508 19 C 4.449365 4.387759 2.448824 4.869609 5.830853 20 C 4.740700 4.801023 2.438337 4.686304 6.165441 21 C 4.828554 2.528758 3.455034 6.032544 5.410088 22 C 3.915560 4.544755 6.179275 4.770779 2.436449 23 C 5.074580 5.075570 2.792875 5.197091 6.527616 24 C 4.939419 5.511987 7.017436 5.350465 3.585204 25 C 5.612331 3.474293 4.081733 6.530767 6.170849 26 C 6.159589 6.691769 8.323207 6.587703 4.722711 27 C 5.221370 5.696049 7.002982 5.436105 4.123585 28 C 7.352498 7.803625 9.419783 7.672018 5.972102 29 C 6.582596 6.965253 8.270770 6.703720 5.508378 30 C 7.535452 7.923766 9.398114 7.723665 6.301569 31 C 8.916109 9.246830 10.699515 9.037515 7.718824 32 H 1.093566 2.823431 2.632581 2.150535 2.110573 33 H 2.842561 1.091703 3.462094 4.180641 2.622264 34 H 2.744911 1.089057 2.864841 4.224334 3.064518 35 H 2.166401 4.186607 3.544980 1.090471 2.752859 36 H 2.171145 4.246145 2.707709 1.092585 3.447078 37 H 2.163945 4.705921 4.019982 1.092507 2.726523 38 H 3.223696 2.422519 2.716319 3.776989 3.753577 39 H 3.747122 3.882956 2.129605 3.621586 4.933987 40 H 5.163908 5.067192 3.424239 5.653249 6.474373 41 H 5.620683 5.709980 3.422457 5.386046 7.020785 42 H 4.985384 2.864712 3.750259 6.271217 5.563176 43 H 4.950675 5.415578 7.178693 5.814336 3.496194 44 H 6.468056 4.457378 4.879948 7.254393 7.021521 45 H 6.339453 6.911452 8.605119 6.862622 4.847037 46 H 4.575698 5.048201 6.140499 4.718284 3.721257 47 H 8.288943 8.730205 10.411784 8.629144 6.866647 48 H 7.048923 7.364365 8.505939 7.056869 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627968 6.794392 0.000000 19 C 1.383786 2.782825 7.989662 0.000000 20 C 2.755757 1.390590 8.133054 2.424285 0.000000 21 C 3.503137 4.153015 6.830216 4.224694 4.786053 22 C 6.652388 7.277873 1.367467 8.007328 8.547403 23 C 2.365087 2.384347 8.633150 1.386048 1.385025 24 C 7.896799 7.766720 1.475716 9.250553 9.139627 25 C 4.675781 4.180469 7.306990 5.288294 4.842666 26 C 9.120813 9.131341 2.510309 10.486275 10.498648 27 C 8.067674 7.524258 2.483250 9.374599 8.902689 28 C 10.308930 10.119090 3.780646 11.667214 11.499402 29 C 9.385738 8.689200 3.762905 10.674527 10.056094 30 C 10.429295 9.923373 4.269876 11.754470 11.300950 31 C 11.776650 11.142497 5.705296 13.086856 12.509674 32 H 2.753430 3.844328 4.310442 3.981216 4.814156 33 H 4.137566 4.473236 3.609990 5.461309 5.725486 34 H 2.924513 4.163909 4.685065 4.205069 5.162251 35 H 4.573150 3.832831 4.106375 5.595514 4.991235 36 H 3.389136 2.998906 5.355535 4.175102 3.850430 37 H 4.567129 4.625707 4.322654 5.534437 5.580569 38 H 3.998045 2.878850 4.908500 5.047150 4.192689 39 H 3.350037 1.083006 6.583919 3.865787 2.146102 40 H 2.151686 3.865191 8.644958 1.082420 3.409506 41 H 3.838781 2.163385 8.899942 3.399324 1.083100 42 H 3.403206 4.637602 7.079743 4.051957 5.151350 43 H 7.569221 8.314965 2.211930 8.913813 9.571536 44 H 5.560418 4.719849 8.034836 6.055926 5.273249 45 H 9.259949 9.533220 2.740589 10.625851 10.873235 46 H 7.289239 6.552376 2.671270 8.554092 7.922536 47 H 11.249155 11.154619 4.655520 12.615054 12.532636 48 H 9.710406 8.759411 4.630188 10.945414 10.094099 21 22 23 24 25 21 C 0.000000 22 C 6.879727 0.000000 23 C 4.794251 8.841032 0.000000 24 C 7.831690 2.538568 9.780700 0.000000 25 C 2.090241 7.712175 5.337707 8.008300 0.000000 26 C 8.956343 3.033329 11.088179 1.400292 9.210062 27 C 7.899100 3.763339 9.717079 1.400087 7.713750 28 C 9.984878 4.413439 12.185815 2.421515 10.026705 29 C 9.045068 4.946594 10.946904 2.421522 8.666601 30 C 10.026021 5.209403 12.123471 2.794359 9.781392 31 C 11.257007 6.620917 13.394924 4.229801 10.860548 32 H 4.832039 4.222211 4.842539 5.693606 5.970138 33 H 3.240701 3.837323 6.111862 4.603678 3.883705 34 H 2.645462 4.506836 5.150956 5.941789 4.135717 35 H 6.340951 4.877889 5.741587 4.913143 6.511715 36 H 6.021089 5.792350 4.342324 6.410441 6.494741 37 H 6.910488 4.659007 5.957927 5.393336 7.551697 38 H 3.707474 5.653478 5.091711 5.580988 3.188965 39 H 4.605835 7.257928 3.369882 7.385670 4.197505 40 H 4.711244 8.512583 2.161110 9.970310 6.014912 41 H 5.593931 9.417497 2.143793 9.809651 5.321467 42 H 1.080347 6.925081 4.875335 8.200767 3.149627 43 H 7.618104 1.079845 9.810926 2.943215 8.516111 44 H 3.134324 8.550970 5.900642 8.600371 1.080344 45 H 9.173197 2.746518 11.342642 2.161853 9.651695 46 H 7.210094 4.023730 8.801603 2.145956 6.906228 47 H 10.885138 5.077513 13.182004 3.404453 10.989021 48 H 9.312417 5.884862 11.087666 3.404658 8.695711 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721135 2.454036 2.454726 1.435444 32 H 6.805046 6.145931 8.074119 7.524359 8.389760 33 H 5.744749 4.810713 6.817069 6.048015 6.948024 34 H 7.008043 6.345519 8.214030 7.654716 8.499833 35 H 6.208007 4.753253 7.158069 5.933555 7.041438 36 H 7.668584 6.415680 8.736027 7.653713 8.731079 37 H 6.494400 5.650595 7.607813 6.897221 7.785084 38 H 6.940080 5.166851 7.779488 6.241404 7.477353 39 H 8.778620 6.965425 9.658678 8.037768 9.330820 40 H 11.148109 10.201859 12.377762 11.529007 12.553618 41 H 11.191355 9.445574 12.119483 10.520472 11.815843 42 H 9.257222 8.434518 10.368271 9.638412 10.542348 43 H 2.931362 4.299554 4.260163 5.300617 5.284875 44 H 9.805607 8.155482 10.514843 8.989004 10.142708 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261775 3.316119 0.000000 34 H 9.863790 2.595871 1.778730 0.000000 35 H 8.290707 3.058536 4.274446 4.726639 0.000000 36 H 10.018345 2.494293 4.741464 4.533665 1.776111 37 H 9.103969 2.475913 4.896141 4.856737 1.774528 38 H 8.643482 4.034868 2.566637 3.477956 3.475490 39 H 10.481057 4.297688 4.508463 4.620042 3.511447 40 H 13.912676 4.513626 6.141318 4.679872 6.473327 41 H 12.961092 5.788887 6.573285 6.162815 5.545003 42 H 11.821774 4.754455 3.634868 2.541872 6.739234 43 H 6.625173 5.158062 4.668442 5.281215 5.936028 44 H 11.126460 6.907392 4.773584 5.187332 7.119401 45 H 4.584070 6.830941 6.002443 7.062420 6.641847 46 H 4.598855 5.583469 4.264797 5.810372 3.948677 47 H 2.674809 8.949362 7.732880 9.072837 8.159125 48 H 2.675666 8.055523 6.498068 8.157948 6.177741 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975371 4.812365 0.000000 39 H 3.135364 4.678227 2.401710 0.000000 40 H 4.986872 6.192073 6.023747 4.948128 0.000000 41 H 4.510859 6.278309 4.741084 2.495395 4.297308 42 H 6.247461 7.042223 4.523972 5.261184 4.306504 43 H 6.831426 5.626113 6.641811 8.315983 9.351590 44 H 7.182072 8.308155 3.713295 4.573598 6.813167 45 H 7.950688 6.658853 7.493772 9.290989 11.200003 46 H 5.620703 5.092351 4.207788 5.937763 9.433584 47 H 9.705374 8.495282 8.826149 10.719875 13.288438 48 H 7.922191 7.343347 6.295827 8.002677 11.857127 41 42 43 44 45 41 H 0.000000 42 H 6.049593 0.000000 43 H 10.460687 7.595463 0.000000 44 H 5.553263 4.165320 9.357848 0.000000 45 H 11.635332 9.351979 2.297314 10.328841 0.000000 46 H 8.421676 7.814579 4.764755 7.318298 4.294074 47 H 13.172884 11.222024 4.718017 11.487174 2.455936 48 H 10.455775 9.999531 6.316580 8.894860 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833373 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6010884981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5589495930 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 -0.000002 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3611 233. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000366 -0.000002841 -0.000001972 2 9 0.000000254 -0.000001894 -0.000000329 3 9 -0.000000399 0.000001561 0.000000119 4 8 -0.000000201 0.000001425 0.000000520 5 7 -0.000000135 -0.000000655 0.000002748 6 7 -0.000000050 -0.000000363 -0.000001118 7 7 -0.000000181 0.000000428 0.000003235 8 7 0.000000434 -0.000000785 0.000004393 9 7 -0.000000452 0.000001641 -0.000000104 10 6 -0.000000057 0.000000020 0.000000208 11 6 0.000000100 -0.000000273 -0.000001588 12 6 0.000000199 -0.000001156 0.000001039 13 6 -0.000000121 0.000000528 0.000000059 14 6 -0.000000202 0.000001042 -0.000002501 15 6 0.000000157 -0.000000966 -0.000001465 16 6 0.000000267 -0.000000486 -0.000000150 17 6 -0.000000175 0.000001977 0.000000445 18 6 0.000000249 -0.000001176 -0.000001356 19 6 -0.000000269 -0.000000174 -0.000000343 20 6 -0.000000428 0.000002231 0.000000383 21 6 0.000000353 -0.000001574 0.000003423 22 6 0.000000378 -0.000002604 -0.000001704 23 6 0.000000136 0.000001186 0.000000309 24 6 0.000000121 -0.000000701 -0.000001225 25 6 -0.000000025 0.000000641 0.000004373 26 6 0.000000115 -0.000001264 -0.000001624 27 6 -0.000000131 0.000000700 -0.000000398 28 6 -0.000000018 -0.000000782 -0.000001438 29 6 -0.000000094 0.000001350 -0.000000155 30 6 -0.000000169 0.000000557 -0.000000562 31 6 0.000000165 0.000001266 -0.000000475 32 1 0.000000200 -0.000001294 -0.000001775 33 1 0.000000219 -0.000001173 0.000001311 34 1 0.000000280 -0.000002086 0.000000819 35 1 -0.000000303 0.000001759 -0.000002188 36 1 -0.000000276 0.000001402 -0.000002574 37 1 -0.000000087 0.000000554 -0.000003682 38 1 -0.000000126 0.000001488 0.000001531 39 1 -0.000000426 0.000002716 0.000000534 40 1 0.000000203 -0.000001026 -0.000000312 41 1 -0.000000466 0.000003386 0.000000628 42 1 0.000000306 -0.000002354 0.000002998 43 1 0.000000488 -0.000003523 -0.000001807 44 1 -0.000000173 0.000001319 0.000005278 45 1 0.000000344 -0.000002496 -0.000001904 46 1 -0.000000241 0.000001406 -0.000000289 47 1 0.000000206 -0.000001411 -0.000001512 48 1 -0.000000337 0.000002472 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005278 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000068 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 DE= -4.73D-11 DEPred=-6.64D-11 R= 7.12D-01 Trust test= 7.12D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00138 0.00306 0.00357 0.00375 0.00583 Eigenvalues --- 0.00738 0.00991 0.01177 0.01439 0.01505 Eigenvalues --- 0.01757 0.01831 0.01923 0.02078 0.02101 Eigenvalues --- 0.02152 0.02158 0.02166 0.02194 0.02201 Eigenvalues --- 0.02213 0.02215 0.02217 0.02229 0.02249 Eigenvalues --- 0.02258 0.02277 0.02288 0.02316 0.02468 Eigenvalues --- 0.02506 0.02570 0.02712 0.02934 0.03892 Eigenvalues --- 0.04930 0.05145 0.05326 0.05548 0.05620 Eigenvalues --- 0.05694 0.05891 0.06330 0.06477 0.06899 Eigenvalues --- 0.07684 0.08227 0.08362 0.09315 0.12461 Eigenvalues --- 0.14785 0.15037 0.15736 0.15935 0.15981 Eigenvalues --- 0.16000 0.16000 0.16004 0.16006 0.16009 Eigenvalues --- 0.16032 0.16069 0.16137 0.16299 0.17125 Eigenvalues --- 0.17470 0.19104 0.19927 0.21986 0.22138 Eigenvalues --- 0.22749 0.22989 0.23364 0.24007 0.24061 Eigenvalues --- 0.24176 0.24761 0.24915 0.24973 0.25165 Eigenvalues --- 0.25295 0.25486 0.25888 0.26451 0.27250 Eigenvalues --- 0.28283 0.28794 0.29560 0.30884 0.31659 Eigenvalues --- 0.32488 0.33050 0.33259 0.34509 0.34557 Eigenvalues --- 0.34616 0.34695 0.34867 0.35036 0.35087 Eigenvalues --- 0.35475 0.35490 0.35539 0.35578 0.35658 Eigenvalues --- 0.35710 0.35734 0.35980 0.36060 0.36243 Eigenvalues --- 0.36317 0.39977 0.41967 0.42058 0.42633 Eigenvalues --- 0.43095 0.43516 0.44675 0.45806 0.46391 Eigenvalues --- 0.46806 0.47100 0.47404 0.47745 0.47863 Eigenvalues --- 0.48243 0.49057 0.49835 0.50058 0.51884 Eigenvalues --- 0.52604 0.53719 0.54895 0.56250 0.60919 Eigenvalues --- 0.65024 0.66219 1.28390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-5.20950709D-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: 0.78055 0.21945 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 -0.00000 0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 -0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -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 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.258908D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758887 -1.708870 2.595371 2 9 0 -3.549900 -0.981877 1.771362 3 9 0 -6.992973 -0.952900 -1.393280 4 8 0 -0.814893 0.231201 -1.270360 5 7 0 -2.111732 2.017695 0.699436 6 7 0 1.553706 -1.055943 0.250855 7 7 0 -1.843991 2.724649 -0.423016 8 7 0 -3.651475 3.571096 0.626978 9 7 0 8.626131 1.001711 -1.667497 10 6 0 -1.512632 -0.224613 -0.138021 11 6 0 -0.879755 -1.584673 0.284832 12 6 0 -1.359983 0.815571 0.999496 13 6 0 -2.998398 -0.432618 -0.467548 14 6 0 -0.817422 -2.562690 -0.892866 15 6 0 0.487349 -1.413733 0.896262 16 6 0 -3.943222 -0.796319 0.490261 17 6 0 -3.470651 -0.255244 -1.767946 18 6 0 2.655985 -0.987360 1.076718 19 6 0 -5.286857 -0.977089 0.213077 20 6 0 -4.810285 -0.426551 -2.099270 21 6 0 -3.195501 2.528519 1.301657 22 6 0 2.413460 -1.305263 2.384420 23 6 0 -5.696579 -0.784507 -1.096949 24 6 0 3.950458 -0.574591 0.500784 25 6 0 -2.794217 3.643732 -0.420081 26 6 0 5.148906 -0.723971 1.209462 27 6 0 3.985165 -0.018180 -0.783523 28 6 0 6.353263 -0.318269 0.657501 29 6 0 5.184384 0.388997 -1.346563 30 6 0 6.374173 0.241652 -0.625179 31 6 0 7.619622 0.661807 -1.202090 32 1 0 -1.533291 -2.001972 1.055961 33 1 0 -0.304799 1.077922 1.097343 34 1 0 -1.724119 0.427693 1.949760 35 1 0 -0.155897 -2.177025 -1.669251 36 1 0 -1.812400 -2.713207 -1.318431 37 1 0 -0.436368 -3.529171 -0.554807 38 1 0 -1.006730 1.179336 -1.369360 39 1 0 -2.756413 0.018056 -2.534805 40 1 0 -5.984388 -1.255965 0.992378 41 1 0 -5.164697 -0.286460 -3.113109 42 1 0 -3.603722 2.118377 2.213956 43 1 0 3.097937 -1.312023 3.219592 44 1 0 -2.863447 4.390516 -1.197682 45 1 0 5.150333 -1.171944 2.196979 46 1 0 3.058051 0.092317 -1.333328 47 1 0 7.277076 -0.438578 1.211708 48 1 0 5.203452 0.821575 -2.340416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446702 0.000000 3 F 8.750553 4.676596 0.000000 4 O 4.602666 4.266602 6.291731 0.000000 5 N 5.071717 3.494966 6.085263 2.958623 0.000000 6 N 2.560235 5.325807 8.703995 3.095335 4.804572 7 N 5.961688 4.632899 6.401391 2.827423 1.353280 8 N 7.155691 4.695689 5.976086 4.775038 2.188404 9 N 9.349482 12.806877 15.743320 9.480735 11.042476 10 C 3.851526 2.893035 5.669235 1.405986 2.467428 11 C 2.835342 3.114933 6.370764 2.391699 3.829715 12 C 3.661862 2.936381 6.370514 2.406420 1.449229 13 C 5.012733 2.370349 4.133316 2.419268 2.855182 14 C 3.921933 4.130801 6.401505 2.819278 5.019023 15 C 1.745798 4.153514 7.836428 3.015940 4.309137 16 C 5.232023 1.352905 3.587928 3.733902 3.364043 17 C 6.248245 3.613997 3.610243 2.745409 3.619515 18 C 2.534929 6.244644 9.960145 4.363561 5.648347 19 C 6.539255 2.333515 2.343459 4.864052 4.391662 20 C 7.395923 4.108375 2.353634 4.133144 4.592307 21 C 5.938548 3.559368 5.814100 4.190494 1.340958 22 C 1.716104 6.003507 10.142790 5.112769 5.861620 23 C 7.494045 3.588090 1.340451 4.989247 4.891877 24 C 3.982462 7.618111 11.112573 5.147312 6.596177 25 C 7.097031 5.173947 6.301246 4.035600 2.088803 26 C 4.707764 8.720750 12.419820 6.529072 7.777771 27 C 4.968323 8.014572 11.034720 4.831125 6.596674 28 C 6.081624 9.987677 13.517784 7.443187 8.781493 29 C 6.286884 9.374885 12.251159 6.001836 7.750617 30 C 6.760763 10.282396 13.442378 7.217967 8.770377 31 C 8.192100 11.674816 14.702781 8.445776 10.007670 32 H 2.776648 2.370465 6.075151 3.303774 4.076693 33 H 3.337922 3.902275 7.420183 2.565765 2.075213 34 H 3.338718 2.313480 6.390836 3.351786 2.059529 35 H 4.386685 4.978500 6.951278 2.528427 5.199197 36 H 4.789369 3.945026 5.471985 3.109159 5.151973 37 H 3.829589 4.646919 7.094314 3.846516 5.928549 38 H 5.213275 4.582868 6.354692 0.972400 2.490741 39 H 6.454326 4.491387 4.493804 2.326747 3.856746 40 H 6.945968 2.570733 2.607769 5.835693 5.079383 41 H 8.348584 5.191265 2.597027 4.752314 5.400484 42 H 5.815983 3.132149 5.825111 4.845560 2.128366 43 H 2.453221 6.811762 11.101082 6.152353 6.676740 44 H 8.044319 6.176491 6.755986 4.636999 3.129602 45 H 4.442049 8.712711 12.664826 7.040964 8.071803 46 H 4.895417 7.379567 10.105403 3.875945 5.879274 47 H 6.783432 10.855036 14.514986 8.490538 9.718303 48 H 7.107694 9.837700 12.361174 6.141176 8.011449 6 7 8 9 10 6 N 0.000000 7 N 5.127507 0.000000 8 N 6.974587 2.255207 0.000000 9 N 7.611386 10.683665 12.751704 0.000000 10 C 3.200744 2.981470 4.423492 10.326552 0.000000 11 C 2.490471 4.472254 5.863569 10.043049 1.558557 12 C 3.542967 2.429482 3.603141 10.337793 1.548945 13 C 4.650408 3.361990 4.201693 11.773991 1.536020 14 C 3.033255 5.406529 6.925685 10.123522 2.553372 15 C 1.296797 4.929691 6.484667 8.868314 2.546306 16 C 5.508261 4.199769 4.379284 12.879342 2.574753 17 C 5.473650 3.651660 4.517658 12.162325 2.547829 18 C 1.379048 6.023122 7.795245 6.865111 4.408486 19 C 6.841122 5.095174 4.850957 14.178273 3.864487 20 C 6.813194 4.640991 4.975586 13.519010 3.842108 21 C 6.042145 2.199896 1.322903 12.284055 3.533335 22 C 2.313750 6.499830 7.978153 7.767717 4.790065 23 C 7.379491 5.254597 5.111326 14.444933 4.328791 24 C 2.457353 6.731569 8.659794 5.389628 5.511434 25 C 6.437510 1.321988 1.355175 11.788158 4.084863 26 C 3.735585 7.966089 9.809872 4.831766 6.814775 27 C 2.838818 6.452297 8.555156 4.833233 5.539410 28 C 4.872911 8.810325 10.734191 3.509115 7.906575 29 C 4.221542 7.463662 9.596510 3.510561 6.832796 30 C 5.068342 8.587454 10.637984 2.595271 7.915581 31 C 6.469702 9.717110 11.783338 1.159827 9.236668 32 H 3.327570 4.962344 5.977442 10.938610 2.141267 33 H 2.953635 2.718881 4.199691 9.349420 2.163696 34 H 3.978893 3.304609 3.917325 10.979149 2.197512 35 H 2.804706 5.331902 7.108631 9.339613 2.827952 36 H 4.066922 5.511175 6.830760 11.085369 2.770619 37 H 3.275109 6.411633 7.883357 10.192931 3.500308 38 H 3.765289 1.996138 4.086631 9.639110 1.934736 39 H 5.243139 3.552157 4.839639 11.457841 2.711172 40 H 7.577119 5.915362 5.373688 15.021294 4.726319 41 H 7.552835 5.227856 5.582010 13.926095 4.710898 42 H 6.366250 3.227667 2.152016 12.879515 3.923526 43 H 3.356132 7.347514 8.724738 7.732912 5.806321 44 H 7.160546 2.101074 2.149842 11.988124 4.924124 45 H 4.091036 8.424273 10.120926 5.633837 7.123536 46 H 2.468034 5.638072 7.807845 5.651741 4.735013 47 H 5.836210 9.791434 11.655583 3.490587 8.895309 48 H 4.853907 7.547487 9.735246 3.492850 7.144987 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909994 3.078110 0.000000 15 C 1.507329 2.897083 3.869496 2.494696 0.000000 16 C 3.169942 3.087172 1.393689 3.847562 4.491770 17 C 3.562867 3.641469 1.394819 3.623492 4.909773 18 C 3.672237 4.402786 5.887661 4.292492 2.217508 19 C 4.449365 4.387758 2.448824 4.869608 5.830854 20 C 4.740701 4.801021 2.438337 4.686305 6.165442 21 C 4.828556 2.528758 3.455035 6.032545 5.410091 22 C 3.915560 4.544759 6.179276 4.770779 2.436449 23 C 5.074581 5.075568 2.792875 5.197091 6.527617 24 C 4.939419 5.511991 7.017437 5.350465 3.585203 25 C 5.612333 3.474294 4.081736 6.530766 6.170850 26 C 6.159587 6.691780 8.323210 6.587697 4.722709 27 C 5.221373 5.696043 7.002982 5.436114 4.123587 28 C 7.352497 7.803634 9.419786 7.672013 5.972101 29 C 6.582599 6.965249 8.270770 6.703728 5.508379 30 C 7.535453 7.923769 9.398116 7.723667 6.301569 31 C 8.916110 9.246833 10.699517 9.037516 7.718825 32 H 1.093566 2.823433 2.632582 2.150535 2.110572 33 H 2.842562 1.091703 3.462093 4.180642 2.622265 34 H 2.744914 1.089057 2.864839 4.224335 3.064523 35 H 2.166401 4.186606 3.544977 1.090471 2.752860 36 H 2.171145 4.246145 2.707708 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726523 38 H 3.223696 2.422517 2.716321 3.776988 3.753575 39 H 3.747124 3.882954 2.129605 3.621588 4.933988 40 H 5.163908 5.067192 3.424239 5.653248 6.474373 41 H 5.620684 5.709978 3.422457 5.386047 7.020786 42 H 4.985388 2.864713 3.750260 6.271219 5.563181 43 H 4.950675 5.415582 7.178694 5.814337 3.496194 44 H 6.468057 4.457379 4.879952 7.254392 7.021520 45 H 6.339449 6.911468 8.605122 6.862610 4.847034 46 H 4.575703 5.048187 6.140498 4.718300 3.721259 47 H 8.288940 8.730218 10.411787 8.629136 6.866646 48 H 7.048927 7.364355 8.505938 7.056881 6.141199 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627968 6.794393 0.000000 19 C 1.383786 2.782825 7.989663 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503141 4.153012 6.830219 4.224697 4.786050 22 C 6.652389 7.277874 1.367467 8.007329 8.547404 23 C 2.365087 2.384347 8.633151 1.386047 1.385025 24 C 7.896800 7.766722 1.475716 9.250554 9.139629 25 C 4.675787 4.180468 7.306991 5.288301 4.842666 26 C 9.120816 9.131344 2.510309 10.486277 10.498650 27 C 8.067673 7.524260 2.483249 9.374599 8.902691 28 C 10.308933 10.119093 3.780646 11.667216 11.499405 29 C 9.385738 8.689202 3.762904 10.674527 10.056097 30 C 10.429297 9.923376 4.269876 11.754472 11.300953 31 C 11.776652 11.142501 5.705296 13.086858 12.509678 32 H 2.753431 3.844330 4.310442 3.981217 4.814158 33 H 4.137565 4.473235 3.609994 5.461309 5.725485 34 H 2.924511 4.163906 4.685071 4.205066 5.162248 35 H 4.573148 3.832829 4.106377 5.595512 4.991233 36 H 3.389134 2.998907 5.355535 4.175101 3.850431 37 H 4.567130 4.625708 4.322652 5.534438 5.580570 38 H 3.998048 2.878853 4.908498 5.047153 4.192692 39 H 3.350037 1.083006 6.583921 3.865787 2.146102 40 H 2.151686 3.865191 8.644959 1.082420 3.409506 41 H 3.838781 2.163385 8.899944 3.399324 1.083099 42 H 3.403210 4.637599 7.079749 4.051959 5.151346 43 H 7.569221 8.314966 2.211930 8.913814 9.571537 44 H 5.560425 4.719850 8.034836 6.055934 5.273251 45 H 9.259952 9.533222 2.740588 10.625853 10.873236 46 H 7.289237 6.552377 2.671270 8.554091 7.922538 47 H 11.249158 11.154622 4.655520 12.615057 12.532638 48 H 9.710405 8.759413 4.630188 10.945414 10.094102 21 22 23 24 25 21 C 0.000000 22 C 6.879732 0.000000 23 C 4.794251 8.841033 0.000000 24 C 7.831693 2.538568 9.780702 0.000000 25 C 2.090242 7.712178 5.337710 8.008300 0.000000 26 C 8.956357 3.033330 11.088180 1.400292 9.210073 27 C 7.899090 3.763337 9.717081 1.400087 7.713736 28 C 9.984890 4.413439 12.185817 2.421514 10.026715 29 C 9.045059 4.946592 10.946906 2.421522 8.666587 30 C 10.026022 5.209403 12.123474 2.794359 9.781390 31 C 11.257008 6.620916 13.394927 4.229802 10.860545 32 H 4.832045 4.222210 4.842541 5.693605 5.970143 33 H 3.240700 3.837326 6.111861 4.603682 3.883704 34 H 2.645463 4.506843 5.150952 5.941794 4.135718 35 H 6.340949 4.877891 5.741585 4.913145 6.511710 36 H 6.021090 5.792350 4.342324 6.410441 6.494742 37 H 6.910490 4.659006 5.957929 5.393334 7.551697 38 H 3.707471 5.653477 5.091715 5.580987 3.188963 39 H 4.605830 7.257930 3.369882 7.385672 4.197501 40 H 4.711248 8.512583 2.161110 9.970310 6.014919 41 H 5.593925 9.417498 2.143793 9.809654 5.321465 42 H 1.080347 6.925089 4.875333 8.200772 3.149627 43 H 7.618110 1.079845 9.810928 2.943214 8.516114 44 H 3.134324 8.550972 5.900647 8.600371 1.080344 45 H 9.173220 2.746521 11.342643 2.161853 9.651715 46 H 7.210072 4.023728 8.801604 2.145956 6.906201 47 H 10.885156 5.077515 13.182006 3.404453 10.989037 48 H 9.312399 5.884860 11.087668 3.404658 8.695686 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805043 6.145933 8.074117 7.524361 8.389760 33 H 5.744762 4.810706 6.817081 6.048009 6.948028 34 H 7.008056 6.345515 8.214042 7.654714 8.499838 35 H 6.208002 4.753264 7.158066 5.933565 7.041441 36 H 7.668579 6.415689 8.736023 7.653721 8.731081 37 H 6.494388 5.650603 7.607803 6.897228 7.785083 38 H 6.940084 5.166844 7.779491 6.241398 7.477352 39 H 8.778623 6.965428 9.658682 8.037772 9.330824 40 H 11.148111 10.201859 12.377764 11.529007 12.553620 41 H 11.191357 9.445578 12.119485 10.520476 11.815847 42 H 9.257238 8.434511 10.368285 9.638405 10.542351 43 H 2.931365 4.299550 4.260164 5.300613 5.284873 44 H 9.805617 8.155466 10.514851 8.988988 10.142705 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261778 3.316120 0.000000 34 H 9.863795 2.595875 1.778730 0.000000 35 H 8.290711 3.058536 4.274447 4.726639 0.000000 36 H 10.018348 2.494292 4.741464 4.533665 1.776111 37 H 9.103968 2.475914 4.896142 4.856740 1.774528 38 H 8.643481 4.034869 2.566635 3.477955 3.475487 39 H 10.481061 4.297690 4.508462 4.620039 3.511446 40 H 13.912678 4.513627 6.141317 4.679869 6.473325 41 H 12.961096 5.788889 6.573284 6.162811 5.545002 42 H 11.821777 4.754462 3.634868 2.541873 6.739234 43 H 6.625172 5.158062 4.668446 5.281222 5.936029 44 H 11.126456 6.907396 4.773584 5.187333 7.119396 45 H 4.584070 6.830937 6.002462 7.062438 6.641837 46 H 4.598855 5.583473 4.264779 5.810361 3.948698 47 H 2.674809 8.949359 7.732896 9.072852 8.159118 48 H 2.675666 8.055526 6.498056 8.157940 6.177757 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975373 4.812363 0.000000 39 H 3.135367 4.678228 2.401713 0.000000 40 H 4.986870 6.192073 6.023750 4.948128 0.000000 41 H 4.510862 6.278311 4.741087 2.495395 4.297308 42 H 6.247463 7.042228 4.523971 5.261180 4.306507 43 H 6.831426 5.626112 6.641810 8.315985 9.351590 44 H 7.182072 8.308155 3.713294 4.573594 6.813176 45 H 7.950676 6.658833 7.493778 9.290991 11.200005 46 H 5.620719 5.092370 4.207773 5.937765 9.433582 47 H 9.705366 8.495267 8.826155 10.719878 13.288441 48 H 7.922205 7.343361 6.295817 8.002680 11.857126 41 42 43 44 45 41 H 0.000000 42 H 6.049587 0.000000 43 H 10.460689 7.595471 0.000000 44 H 5.553262 4.165320 9.357850 0.000000 45 H 11.635333 9.352004 2.297322 10.328860 0.000000 46 H 8.421679 7.814561 4.764750 7.318268 4.294074 47 H 13.172886 11.222045 4.718019 11.487189 2.455936 48 H 10.455779 9.999516 6.316575 8.894832 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833373 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6008756675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5587367727 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3152 624. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000429 -0.000002862 -0.000001830 2 9 0.000000280 -0.000001893 -0.000000372 3 9 -0.000000176 0.000001551 0.000000182 4 8 -0.000000151 0.000001335 0.000000487 5 7 0.000000085 -0.000000781 0.000002652 6 7 0.000000121 -0.000000349 -0.000001294 7 7 0.000000116 0.000000608 0.000003058 8 7 0.000000360 -0.000000797 0.000004579 9 7 -0.000000286 0.000001676 -0.000000143 10 6 0.000000018 0.000000120 0.000000005 11 6 -0.000000004 -0.000000321 -0.000001536 12 6 0.000000223 -0.000001206 0.000001201 13 6 -0.000000031 0.000000562 0.000000084 14 6 -0.000000159 0.000000958 -0.000002555 15 6 0.000000130 -0.000000969 -0.000001474 16 6 -0.000000003 -0.000000545 -0.000000035 17 6 -0.000000321 0.000001913 0.000000287 18 6 0.000000119 -0.000001187 -0.000001353 19 6 0.000000013 -0.000000190 -0.000000143 20 6 -0.000000338 0.000002269 0.000000427 21 6 -0.000000056 -0.000001147 0.000003374 22 6 0.000000372 -0.000002626 -0.000001721 23 6 -0.000000192 0.000001241 0.000000070 24 6 0.000000088 -0.000000621 -0.000001124 25 6 -0.000000182 0.000000347 0.000004575 26 6 0.000000152 -0.000001371 -0.000001502 27 6 -0.000000125 0.000000757 -0.000000525 28 6 0.000000061 -0.000000802 -0.000001149 29 6 -0.000000237 0.000001336 -0.000000328 30 6 -0.000000137 0.000000585 -0.000000637 31 6 -0.000000036 0.000001231 -0.000000443 32 1 0.000000135 -0.000001177 -0.000001796 33 1 0.000000238 -0.000001187 0.000001306 34 1 0.000000283 -0.000002115 0.000000875 35 1 -0.000000277 0.000001781 -0.000002216 36 1 -0.000000237 0.000001415 -0.000002543 37 1 -0.000000114 0.000000581 -0.000003637 38 1 -0.000000224 0.000001474 0.000001531 39 1 -0.000000382 0.000002730 0.000000547 40 1 0.000000151 -0.000001031 -0.000000320 41 1 -0.000000470 0.000003380 0.000000615 42 1 0.000000397 -0.000002386 0.000002934 43 1 0.000000475 -0.000003528 -0.000001815 44 1 -0.000000115 0.000001255 0.000005297 45 1 0.000000334 -0.000002404 -0.000001952 46 1 -0.000000194 0.000001341 -0.000000298 47 1 0.000000203 -0.000001364 -0.000001492 48 1 -0.000000335 0.000002414 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005297 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000062 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 33 DE= 9.09D-12 DEPred=-6.26D-12 R=-1.45D+00 Trust test=-1.45D+00 RLast= 4.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00201 0.00295 0.00310 0.00460 0.00568 Eigenvalues --- 0.00772 0.00975 0.01212 0.01448 0.01508 Eigenvalues --- 0.01730 0.01832 0.01920 0.02086 0.02101 Eigenvalues --- 0.02152 0.02161 0.02179 0.02195 0.02201 Eigenvalues --- 0.02211 0.02215 0.02217 0.02238 0.02249 Eigenvalues --- 0.02260 0.02277 0.02287 0.02320 0.02483 Eigenvalues --- 0.02511 0.02579 0.02693 0.02921 0.03897 Eigenvalues --- 0.04929 0.05147 0.05341 0.05586 0.05620 Eigenvalues --- 0.05691 0.05859 0.06304 0.06478 0.06902 Eigenvalues --- 0.07675 0.08238 0.08361 0.09290 0.12446 Eigenvalues --- 0.14509 0.15115 0.15597 0.15914 0.15952 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16007 Eigenvalues --- 0.16020 0.16072 0.16127 0.16320 0.17112 Eigenvalues --- 0.17556 0.19203 0.19615 0.21955 0.22105 Eigenvalues --- 0.22693 0.22923 0.23332 0.23965 0.24079 Eigenvalues --- 0.24175 0.24772 0.24900 0.24964 0.25084 Eigenvalues --- 0.25279 0.25545 0.25892 0.26486 0.27313 Eigenvalues --- 0.28264 0.28931 0.29574 0.30495 0.31735 Eigenvalues --- 0.32411 0.32777 0.33305 0.34508 0.34548 Eigenvalues --- 0.34614 0.34690 0.34868 0.34991 0.35073 Eigenvalues --- 0.35447 0.35488 0.35515 0.35581 0.35657 Eigenvalues --- 0.35720 0.35730 0.35978 0.36054 0.36205 Eigenvalues --- 0.36317 0.40050 0.41946 0.42046 0.42619 Eigenvalues --- 0.43020 0.43504 0.44472 0.45790 0.46319 Eigenvalues --- 0.46754 0.46935 0.47370 0.47741 0.47810 Eigenvalues --- 0.48272 0.49148 0.49826 0.49961 0.51978 Eigenvalues --- 0.52603 0.53694 0.54803 0.56279 0.60955 Eigenvalues --- 0.64996 0.66295 1.28237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-8.79523611D-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= 2.00876636D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24296 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 -0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 -0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 -0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 0.00000 -0.00000 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2.11133 A59 2.25062 -0.00000 0.00000 0.00000 0.00000 2.25062 A60 2.06846 -0.00000 0.00000 -0.00000 -0.00000 2.06846 A61 2.08445 -0.00000 0.00000 0.00000 0.00000 2.08445 A62 2.13027 0.00000 0.00000 -0.00000 -0.00000 2.13027 A63 2.12162 -0.00000 0.00000 0.00000 0.00000 2.12162 A64 2.08392 0.00000 0.00000 -0.00000 -0.00000 2.08392 A65 2.07764 0.00000 0.00000 -0.00000 -0.00000 2.07764 A66 2.00330 0.00000 0.00000 0.00000 0.00000 2.00330 A67 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A68 2.15632 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10143 -0.00000 0.00000 0.00000 0.00000 2.10144 A71 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A72 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A73 2.07690 0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A75 2.08884 0.00000 0.00000 -0.00000 -0.00000 2.08884 A76 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A77 2.09460 -0.00000 0.00000 0.00000 0.00000 2.09460 A78 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A79 2.10003 0.00000 0.00000 0.00000 0.00000 2.10004 A80 2.09408 -0.00000 0.00000 0.00000 0.00000 2.09408 A81 2.09658 -0.00000 0.00000 0.00000 0.00000 2.09658 A82 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09249 A83 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 A85 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.14068 0.00000 0.00000 0.00001 0.00001 3.14068 D3 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D4 3.12241 -0.00000 0.00000 0.00000 0.00000 3.12242 D5 -2.83877 0.00000 0.00000 -0.00002 -0.00002 -2.83879 D6 -0.75325 -0.00000 0.00000 -0.00002 -0.00002 -0.75327 D7 1.36096 -0.00000 0.00000 -0.00001 -0.00001 1.36094 D8 3.03682 -0.00000 0.00000 -0.00001 -0.00001 3.03681 D9 0.01047 -0.00000 0.00000 -0.00000 -0.00000 0.01047 D10 -1.02959 0.00000 0.00000 0.00000 0.00000 -1.02959 D11 1.05562 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0.00000 0.00000 3.13876 D30 -0.91473 -0.00000 0.00000 0.00000 0.00000 -0.91473 D31 1.25522 0.00000 0.00000 0.00000 0.00000 1.25522 D32 -2.98206 -0.00000 0.00000 0.00000 0.00000 -2.98206 D33 -2.98532 -0.00000 0.00000 0.00000 0.00000 -2.98532 D34 -0.81537 0.00000 0.00000 0.00000 0.00000 -0.81537 D35 1.23054 -0.00000 0.00000 0.00000 0.00000 1.23054 D36 1.18116 0.00000 0.00000 0.00000 0.00000 1.18117 D37 -2.93208 0.00000 0.00000 0.00000 0.00000 -2.93208 D38 -0.88617 -0.00000 0.00000 0.00000 0.00000 -0.88616 D39 1.23296 0.00000 0.00000 0.00001 0.00001 1.23297 D40 -0.85107 0.00000 0.00000 0.00001 0.00001 -0.85106 D41 -2.95795 0.00000 0.00000 0.00001 0.00001 -2.95794 D42 -2.99575 0.00000 0.00000 0.00001 0.00001 -2.99574 D43 1.20340 -0.00000 0.00000 0.00001 0.00001 1.20341 D44 -0.90348 0.00000 0.00000 0.00001 0.00001 -0.90347 D45 -0.88602 0.00000 0.00000 0.00001 0.00001 -0.88602 D46 -2.97005 0.00000 0.00000 0.00001 0.00001 -2.97005 D47 1.20625 0.00000 0.00000 0.00001 0.00001 1.20626 D48 -3.06602 0.00000 0.00000 0.00001 0.00001 -3.06601 D49 0.07038 0.00000 0.00000 0.00001 0.00001 0.07040 D50 1.15479 -0.00000 0.00000 0.00001 0.00001 1.15480 D51 -1.99199 -0.00000 0.00000 0.00001 0.00001 -1.99198 D52 -0.96380 0.00000 0.00000 0.00001 0.00001 -0.96379 D53 2.17260 0.00000 0.00000 0.00001 0.00001 2.17261 D54 1.11837 -0.00000 0.00000 0.00000 0.00000 1.11837 D55 -0.98362 -0.00000 0.00000 0.00000 0.00000 -0.98361 D56 -3.07213 -0.00000 0.00000 0.00000 0.00000 -3.07212 D57 -1.07085 0.00000 0.00000 0.00000 0.00000 -1.07085 D58 3.11035 0.00000 0.00000 0.00000 0.00000 3.11035 D59 1.02184 0.00000 0.00000 0.00000 0.00000 1.02184 D60 -3.12354 -0.00000 0.00000 -0.00000 -0.00000 -3.12354 D61 1.05766 -0.00000 0.00000 -0.00000 -0.00000 1.05766 D62 -1.03085 -0.00000 0.00000 -0.00000 -0.00000 -1.03085 D63 1.93033 -0.00000 0.00000 -0.00001 -0.00001 1.93033 D64 -1.21997 -0.00000 0.00000 -0.00000 -0.00000 -1.21998 D65 -2.17244 -0.00000 0.00000 -0.00001 -0.00001 -2.17245 D66 0.96044 -0.00000 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0.00000 -0.00711 D85 0.00341 0.00000 0.00000 -0.00000 -0.00000 0.00341 D86 -3.12311 -0.00000 0.00000 -0.00001 -0.00001 -3.12311 D87 3.13051 0.00000 0.00000 0.00000 0.00000 3.13051 D88 0.00399 -0.00000 0.00000 -0.00000 -0.00000 0.00398 D89 -2.92814 -0.00000 0.00000 -0.00009 -0.00009 -2.92823 D90 0.21515 -0.00000 0.00000 -0.00009 -0.00009 0.21506 D91 0.22847 -0.00000 0.00000 -0.00009 -0.00009 0.22838 D92 -2.91142 -0.00000 0.00000 -0.00009 -0.00009 -2.91152 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D95 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D96 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D97 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13912 0.00000 0.00000 -0.00000 -0.00000 3.13912 D101 -3.13027 0.00000 0.00000 -0.00000 -0.00000 -3.13027 D102 0.02489 -0.00000 0.00000 -0.00001 -0.00001 0.02489 D103 0.00963 0.00000 0.00000 -0.00000 -0.00000 0.00963 D104 -3.11839 -0.00000 0.00000 -0.00001 -0.00001 -3.11840 D105 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D106 -0.00718 -0.00000 0.00000 0.00000 0.00000 -0.00718 D107 -0.00762 0.00000 0.00000 0.00000 0.00000 -0.00762 D108 3.13607 -0.00000 0.00000 0.00000 0.00000 3.13607 D109 -0.00514 -0.00000 0.00000 -0.00000 -0.00000 -0.00514 D110 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D111 3.12309 0.00000 0.00000 0.00001 0.00001 3.12309 D112 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D113 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D114 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00087 D117 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13339 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000349 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-4.485607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758883 -1.708881 2.595359 2 9 0 -3.549902 -0.981867 1.771355 3 9 0 -6.992968 -0.952890 -1.393294 4 8 0 -0.814891 0.231221 -1.270358 5 7 0 -2.111731 2.017692 0.699465 6 7 0 1.553707 -1.055946 0.250847 7 7 0 -1.844006 2.724658 -0.422982 8 7 0 -3.651492 3.571078 0.627033 9 7 0 8.626136 1.001688 -1.667503 10 6 0 -1.512629 -0.224604 -0.138024 11 6 0 -0.879755 -1.584669 0.284816 12 6 0 -1.359976 0.815567 0.999505 13 6 0 -2.998396 -0.432606 -0.467552 14 6 0 -0.817420 -2.562676 -0.892890 15 6 0 0.487348 -1.413738 0.896251 16 6 0 -3.943222 -0.796308 0.490254 17 6 0 -3.470646 -0.255232 -1.767952 18 6 0 2.655984 -0.987364 1.076713 19 6 0 -5.286855 -0.977078 0.213066 20 6 0 -4.810279 -0.426539 -2.099279 21 6 0 -3.195503 2.528499 1.301699 22 6 0 2.413455 -1.305271 2.384414 23 6 0 -5.696575 -0.784495 -1.096961 24 6 0 3.950458 -0.574594 0.500782 25 6 0 -2.794243 3.643730 -0.420033 26 6 0 5.148894 -0.723879 1.209501 27 6 0 3.985181 -0.018281 -0.783568 28 6 0 6.353251 -0.318182 0.657539 29 6 0 5.184400 0.388890 -1.346610 30 6 0 6.374176 0.241639 -0.625184 31 6 0 7.619625 0.661789 -1.202097 32 1 0 -1.533295 -2.001973 1.055940 33 1 0 -0.304791 1.077920 1.097344 34 1 0 -1.724099 0.427678 1.949769 35 1 0 -0.155891 -2.177006 -1.669270 36 1 0 -1.812397 -2.713189 -1.318459 37 1 0 -0.436368 -3.529160 -0.554837 38 1 0 -1.006740 1.179353 -1.369354 39 1 0 -2.756407 0.018068 -2.534810 40 1 0 -5.984389 -1.255954 0.992365 41 1 0 -5.164688 -0.286448 -3.113119 42 1 0 -3.603711 2.118343 2.213996 43 1 0 3.097928 -1.312038 3.219588 44 1 0 -2.863486 4.390520 -1.197627 45 1 0 5.150312 -1.171770 2.197055 46 1 0 3.058077 0.092145 -1.333404 47 1 0 7.277055 -0.438415 1.211780 48 1 0 5.203479 0.821391 -2.340497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446702 0.000000 3 F 8.750547 4.676596 0.000000 4 O 4.602665 4.266600 6.291730 0.000000 5 N 5.071704 3.494945 6.085267 2.958627 0.000000 6 N 2.560236 5.325810 8.703992 3.095339 4.804576 7 N 5.961685 4.632875 6.401381 2.827429 1.353280 8 N 7.155674 4.695647 5.976075 4.775043 2.188405 9 N 9.349485 12.806879 15.743316 9.480736 11.042491 10 C 3.851523 2.893035 5.669234 1.405985 2.467428 11 C 2.835344 3.114939 6.370759 2.391700 3.829713 12 C 3.661851 2.936375 6.370521 2.406420 1.449229 13 C 5.012729 2.370348 4.133316 2.419267 2.855182 14 C 3.921936 4.130812 6.401501 2.819281 5.019024 15 C 1.745798 4.153517 7.836424 3.015943 4.309136 16 C 5.232021 1.352905 3.587928 3.733901 3.364034 17 C 6.248239 3.613996 3.610243 2.745408 3.619527 18 C 2.534930 6.244644 9.960141 4.363562 5.648344 19 C 6.539251 2.333515 2.343459 4.864051 4.391656 20 C 7.395917 4.108375 2.353634 4.133144 4.592319 21 C 5.938527 3.559332 5.814104 4.190498 1.340958 22 C 1.716103 6.003504 10.142783 5.112767 5.861608 23 C 7.494041 3.588091 1.340450 4.989246 4.891882 24 C 3.982463 7.618112 11.112570 5.147313 6.596178 25 C 7.097023 5.173910 6.301226 4.035605 2.088803 26 C 4.707763 8.720739 12.419816 6.529063 7.777727 27 C 4.968327 8.014586 11.034719 4.831139 6.596735 28 C 6.081624 9.987668 13.517779 7.443178 8.781457 29 C 6.286889 9.374897 12.251157 6.001847 7.750674 30 C 6.760765 10.282397 13.442374 7.217967 8.770386 31 C 8.192102 11.674817 14.702776 8.445775 10.007682 32 H 2.776652 2.370472 6.075142 3.303773 4.076686 33 H 3.337920 3.902276 7.420187 2.565758 2.075213 34 H 3.338693 2.313483 6.390854 3.351786 2.059530 35 H 4.386686 4.978510 6.951276 2.528432 5.199202 36 H 4.789372 3.945040 5.471980 3.109160 5.151976 37 H 3.829592 4.646930 7.094306 3.846519 5.928548 38 H 5.213279 4.582859 6.354681 0.972400 2.490749 39 H 6.454321 4.491387 4.493804 2.326748 3.856765 40 H 6.945966 2.570735 2.607767 5.835693 5.079373 41 H 8.348577 5.191265 2.597027 4.752314 5.400501 42 H 5.815952 3.132113 5.825125 4.845562 2.128365 43 H 2.453218 6.811757 11.101075 6.152350 6.676726 44 H 8.044314 6.176452 6.755956 4.637003 3.129602 45 H 4.442047 8.712692 12.664824 7.040951 8.071723 46 H 4.895423 7.379594 10.105404 3.875977 5.879388 47 H 6.783431 10.855019 14.514980 8.490525 9.718242 48 H 7.107699 9.837720 12.361173 6.141195 8.011542 6 7 8 9 10 6 N 0.000000 7 N 5.127521 0.000000 8 N 6.974594 2.255208 0.000000 9 N 7.611385 10.683695 12.751738 0.000000 10 C 3.200745 2.981470 4.423488 10.326552 0.000000 11 C 2.490470 4.472255 5.863562 10.043046 1.558557 12 C 3.542965 2.429482 3.603140 10.337795 1.548945 13 C 4.650408 3.361981 4.201682 11.773990 1.536019 14 C 3.033251 5.406533 6.925681 10.123511 2.553374 15 C 1.296797 4.929697 6.484664 8.868314 2.546306 16 C 5.508262 4.199751 4.379255 12.879343 2.574754 17 C 5.473647 3.651664 4.517665 12.162322 2.547829 18 C 1.379048 6.023131 7.795246 6.865112 4.408484 19 C 6.841121 5.095157 4.850928 14.178272 3.864487 20 C 6.813191 4.640991 4.975591 13.519006 3.842108 21 C 6.042146 2.199897 1.322902 12.284073 3.533332 22 C 2.313749 6.499829 7.978142 7.767722 4.790060 23 C 7.379489 5.254588 5.111314 14.444931 4.328792 24 C 2.457353 6.731584 8.659803 5.389628 5.511433 25 C 6.437523 1.321988 1.355175 11.788199 4.084858 26 C 3.735593 7.966057 9.809828 4.831765 6.814763 27 C 2.838807 6.452376 8.555236 4.833234 5.539424 28 C 4.872917 8.810302 10.734158 3.509114 7.906564 29 C 4.221534 7.463738 9.596591 3.510562 6.832807 30 C 5.068341 8.587478 10.638008 2.595271 7.915580 31 C 6.469700 9.717138 11.783368 1.159827 9.236667 32 H 3.327570 4.962338 5.977425 10.938609 2.141265 33 H 2.953634 2.718882 4.199695 9.349420 2.163695 34 H 3.978881 3.304610 3.917325 10.979141 2.197514 35 H 2.804702 5.331911 7.108635 9.339599 2.827954 36 H 4.066919 5.511176 6.830755 11.085356 2.770621 37 H 3.275105 6.411636 7.883350 10.192919 3.500309 38 H 3.765303 1.996147 4.086639 9.639127 1.934734 39 H 5.243136 3.552172 4.839659 11.457837 2.711172 40 H 7.577120 5.915341 5.373650 15.021295 4.726320 41 H 7.552830 5.227861 5.582025 13.926089 4.710897 42 H 6.366241 3.227667 2.152017 12.879523 3.923521 43 H 3.356132 7.347513 8.724725 7.732922 5.806316 44 H 7.160563 2.101073 2.149842 11.988177 4.924118 45 H 4.091052 8.424205 10.120836 5.633835 7.123518 46 H 2.468014 5.638210 7.807983 5.651741 4.735042 47 H 5.836218 9.791385 11.655518 3.490586 8.895293 48 H 4.853895 7.547605 9.735375 3.492851 7.145006 11 12 13 14 15 11 C 0.000000 12 C 2.550005 0.000000 13 C 2.526251 2.528757 0.000000 14 C 1.532114 3.909994 3.078111 0.000000 15 C 1.507330 2.897079 3.869495 2.494695 0.000000 16 C 3.169944 3.087173 1.393689 3.847568 4.491771 17 C 3.562860 3.641477 1.394819 3.623484 4.909769 18 C 3.672238 4.402778 5.887659 4.292491 2.217508 19 C 4.449364 4.387761 2.448824 4.869611 5.830852 20 C 4.740695 4.801029 2.438337 4.686297 6.165437 21 C 4.828549 2.528757 3.455031 6.032541 5.410084 22 C 3.915560 4.544745 6.179271 4.770780 2.436449 23 C 5.074577 5.075575 2.792875 5.197088 6.527614 24 C 4.939419 5.511985 7.017436 5.350463 3.585204 25 C 5.612328 3.474293 4.081721 6.530765 6.170853 26 C 6.159596 6.691740 8.323202 6.587726 4.722716 27 C 5.221362 5.696082 7.002990 5.436071 4.123581 28 C 7.352503 7.803602 9.419779 7.672035 5.972106 29 C 6.582588 6.965282 8.270776 6.703689 5.508374 30 C 7.535451 7.923769 9.398114 7.723658 6.301569 31 C 8.916107 9.246833 10.699515 9.037506 7.718824 32 H 1.093566 2.823430 2.632577 2.150535 2.110574 33 H 2.842563 1.091703 3.462094 4.180640 2.622266 34 H 2.744909 1.089057 2.864849 4.224333 3.064509 35 H 2.166401 4.186606 3.544981 1.090471 2.752859 36 H 2.171144 4.246147 2.707710 1.092585 3.447077 37 H 2.163944 4.705920 4.019982 1.092507 2.726521 38 H 3.223698 2.422521 2.716312 3.776989 3.753583 39 H 3.747116 3.882964 2.129606 3.621576 4.933984 40 H 5.163910 5.067194 3.424240 5.653254 6.474374 41 H 5.620676 5.709988 3.422457 5.386035 7.020780 42 H 4.985375 2.864709 3.750260 6.271211 5.563166 43 H 4.950674 5.415568 7.178689 5.814337 3.496193 44 H 6.468053 4.457378 4.879933 7.254391 7.021526 45 H 6.339468 6.911402 8.605111 6.862667 4.847047 46 H 4.575682 5.048266 6.140515 4.718220 3.721248 47 H 8.288951 8.730167 10.411776 8.629174 6.866653 48 H 7.048910 7.364413 8.505950 7.056819 6.141191 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627968 6.794390 0.000000 19 C 1.383785 2.782824 7.989662 0.000000 20 C 2.755757 1.390590 8.133052 2.424285 0.000000 21 C 3.503123 4.153025 6.830213 4.224683 4.786063 22 C 6.652385 7.277868 1.367467 8.007324 8.547398 23 C 2.365087 2.384347 8.633149 1.386048 1.385025 24 C 7.896800 7.766719 1.475716 9.250553 9.139625 25 C 4.675758 4.180467 7.307000 5.288270 4.842660 26 C 9.120808 9.131338 2.510310 10.486270 10.498646 27 C 8.067683 7.524261 2.483250 9.374605 8.902690 28 C 10.308926 10.119087 3.780647 11.667210 11.499400 29 C 9.385747 8.689202 3.762905 10.674532 10.056095 30 C 10.429297 9.923372 4.269877 11.754471 11.300949 31 C 11.776652 11.142496 5.705297 13.086856 12.509673 32 H 2.753430 3.844320 4.310444 3.981213 4.814148 33 H 4.137567 4.473237 3.609988 5.461312 5.725488 34 H 2.924522 4.163921 4.685051 4.205081 5.162265 35 H 4.573154 3.832825 4.106375 5.595516 4.991229 36 H 3.389143 2.998897 5.355535 4.175106 3.850421 37 H 4.567134 4.625699 4.322653 5.534439 5.580560 38 H 3.998038 2.878845 4.908509 5.047142 4.192683 39 H 3.350037 1.083006 6.583918 3.865787 2.146102 40 H 2.151686 3.865191 8.644959 1.082420 3.409505 41 H 3.838781 2.163384 8.899938 3.399324 1.083100 42 H 3.403196 4.637615 7.079732 4.051954 5.151366 43 H 7.569216 8.314960 2.211931 8.913807 9.571530 44 H 5.560392 4.719843 8.034850 6.055896 5.273238 45 H 9.259940 9.533217 2.740591 10.625844 10.873234 46 H 7.289256 6.552382 2.671270 8.554104 7.922538 47 H 11.249146 11.154614 4.655521 12.615047 12.532633 48 H 9.710419 8.759416 4.630189 10.945423 10.094100 21 22 23 24 25 21 C 0.000000 22 C 6.879715 0.000000 23 C 4.794253 8.841027 0.000000 24 C 7.831693 2.538570 9.780700 0.000000 25 C 2.090241 7.712175 5.337690 8.008318 0.000000 26 C 8.956306 3.033325 11.088176 1.400292 9.210039 27 C 7.899154 3.763346 9.717082 1.400087 7.713823 28 C 9.984850 4.413438 12.185813 2.421515 10.026692 29 C 9.045122 4.946600 10.946907 2.421523 8.666676 30 C 10.026034 5.209407 12.123471 2.794359 9.781422 31 C 11.257024 6.620920 13.394923 4.229802 10.860582 32 H 4.832029 4.222212 4.842534 5.693607 5.970129 33 H 3.240702 3.837318 6.111865 4.603677 3.883707 34 H 2.645462 4.506816 5.150969 5.941777 4.135717 35 H 6.340951 4.877891 5.741585 4.913141 6.511717 36 H 6.021088 5.792351 4.342322 6.410439 6.494737 37 H 6.910483 4.659010 5.957924 5.393332 7.551695 38 H 3.707479 5.653483 5.091704 5.581000 3.188970 39 H 4.605851 7.257924 3.369882 7.385669 4.197515 40 H 4.711227 8.512580 2.161109 9.970311 6.014882 41 H 5.593946 9.417491 2.143794 9.809649 5.321468 42 H 1.080347 6.925060 4.875345 8.200761 3.149627 43 H 7.618090 1.079845 9.810921 2.943219 8.516111 44 H 3.134323 8.550974 5.900619 8.600395 1.080344 45 H 9.173128 2.746508 11.342640 2.161854 9.651639 46 H 7.210190 4.023740 8.801609 2.145956 6.906348 47 H 10.885087 5.077510 13.182000 3.404454 10.988983 48 H 9.312502 5.884871 11.087670 3.404659 8.695823 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721135 2.454036 2.454726 1.435444 32 H 6.805054 6.145925 8.074125 7.524353 8.389760 33 H 5.744715 4.810753 6.817042 6.048048 6.948026 34 H 7.008004 6.345541 8.213998 7.654736 8.499827 35 H 6.208031 4.753213 7.158087 5.933519 7.041430 36 H 7.668606 6.415648 8.736043 7.653682 8.731072 37 H 6.494432 5.650547 7.607836 6.897177 7.785074 38 H 6.940074 5.166889 7.779485 6.241439 7.477367 39 H 8.778619 6.965427 9.658677 8.037769 9.330820 40 H 11.148105 10.201867 12.377758 11.529014 12.553620 41 H 11.191353 9.445572 12.119481 10.520469 11.815840 42 H 9.257177 8.434561 10.368235 9.638455 10.542352 43 H 2.931355 4.299567 4.260161 5.300631 5.284883 44 H 9.805590 8.155563 10.514835 8.989088 10.142746 45 H 1.084376 3.401791 2.132085 3.872259 3.385352 46 H 3.391723 1.083529 3.871744 2.146971 3.394177 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796443 0.000000 33 H 8.261778 3.316123 0.000000 34 H 9.863785 2.595869 1.778730 0.000000 35 H 8.290698 3.058536 4.274443 4.726637 0.000000 36 H 10.018336 2.494293 4.741464 4.533669 1.776111 37 H 9.103957 2.475914 4.896141 4.856734 1.774528 38 H 8.643496 4.034867 2.566636 3.477959 3.475491 39 H 10.481056 4.297680 4.508464 4.620053 3.511437 40 H 13.912678 4.513627 6.141321 4.679883 6.473332 41 H 12.961089 5.788878 6.573287 6.162829 5.544994 42 H 11.821781 4.754442 3.634868 2.541870 6.739231 43 H 6.625182 5.158062 4.668438 5.281193 5.936029 44 H 11.126503 6.907383 4.773587 5.187332 7.119404 45 H 4.584068 6.830957 6.002384 7.062359 6.641894 46 H 4.598854 5.583457 4.264876 5.810423 3.948600 47 H 2.674809 8.949372 7.732836 9.072790 8.159156 48 H 2.675666 8.055513 6.498123 8.157986 6.177684 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975369 4.812365 0.000000 39 H 3.135352 4.678216 2.401709 0.000000 40 H 4.986878 6.192078 6.023739 4.948128 0.000000 41 H 4.510847 6.278297 4.741079 2.495394 4.297308 42 H 6.247459 7.042214 4.523976 5.261201 4.306494 43 H 6.831426 5.626114 6.641816 8.315979 9.351586 44 H 7.182066 8.308153 3.713299 4.573604 6.813132 45 H 7.950731 6.658918 7.493754 9.290988 11.199997 46 H 5.620644 5.092265 4.207856 5.937767 9.433597 47 H 9.705402 8.495324 8.826136 10.719872 13.288431 48 H 7.922142 7.343279 6.295878 8.002679 11.857138 41 42 43 44 45 41 H 0.000000 42 H 6.049614 0.000000 43 H 10.460681 7.595439 0.000000 44 H 5.553257 4.165320 9.357853 0.000000 45 H 11.635333 9.351900 2.297287 10.328789 0.000000 46 H 8.421673 7.814662 4.764772 7.318427 4.294074 47 H 13.172882 11.221965 4.718009 11.487142 2.455934 48 H 10.455771 9.999604 6.316598 8.894985 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301802 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833377 0.0627950 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6013102006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5591712697 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000002 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3342 2933. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 814 242. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000177 -0.000002714 -0.000002154 2 9 0.000000173 -0.000001885 -0.000000333 3 9 -0.000000688 0.000001542 0.000000040 4 8 -0.000000170 0.000001318 0.000000412 5 7 -0.000000585 -0.000000558 0.000002856 6 7 -0.000000157 -0.000000450 -0.000000892 7 7 -0.000000237 0.000000282 0.000003066 8 7 0.000000453 -0.000000950 0.000004231 9 7 -0.000000673 0.000001587 -0.000000045 10 6 -0.000000060 0.000000008 0.000000470 11 6 0.000000218 -0.000000267 -0.000001537 12 6 0.000000346 -0.000001147 0.000000781 13 6 -0.000000310 0.000000480 -0.000000091 14 6 -0.000000250 0.000001022 -0.000002584 15 6 0.000000200 -0.000000911 -0.000001447 16 6 0.000000598 -0.000000438 -0.000000025 17 6 -0.000000176 0.000002078 0.000000474 18 6 0.000000226 -0.000001071 -0.000001381 19 6 -0.000000615 -0.000000166 -0.000000590 20 6 -0.000000493 0.000002187 0.000000378 21 6 0.000000719 -0.000001738 0.000003407 22 6 0.000000510 -0.000002647 -0.000001609 23 6 0.000000601 0.000001210 0.000000545 24 6 0.000000212 -0.000000761 -0.000001222 25 6 0.000000113 0.000000789 0.000004651 26 6 0.000000189 -0.000001192 -0.000001749 27 6 -0.000000182 0.000000798 -0.000000454 28 6 -0.000000252 -0.000000800 -0.000001514 29 6 0.000000022 0.000001271 0.000000065 30 6 -0.000000152 0.000000588 -0.000000639 31 6 0.000000408 0.000001327 -0.000000540 32 1 0.000000316 -0.000001382 -0.000001739 33 1 0.000000242 -0.000001147 0.000001381 34 1 0.000000179 -0.000002077 0.000000763 35 1 -0.000000320 0.000001740 -0.000002151 36 1 -0.000000293 0.000001403 -0.000002584 37 1 -0.000000088 0.000000532 -0.000003714 38 1 -0.000000052 0.000001620 0.000001540 39 1 -0.000000388 0.000002702 0.000000595 40 1 0.000000276 -0.000001045 -0.000000259 41 1 -0.000000491 0.000003388 0.000000643 42 1 0.000000156 -0.000002243 0.000003003 43 1 0.000000555 -0.000003520 -0.000001841 44 1 -0.000000214 0.000001343 0.000005259 45 1 0.000000328 -0.000002579 -0.000001831 46 1 -0.000000252 0.000001403 -0.000000303 47 1 0.000000232 -0.000001431 -0.000001496 48 1 -0.000000352 0.000002498 0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005259 RMS 0.000001465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000478 RMS 0.000000126 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 34 DE= 3.32D-11 DEPred=-4.49D-11 R=-7.40D-01 Trust test=-7.40D-01 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00155 0.00303 0.00339 0.00411 0.00571 Eigenvalues --- 0.00740 0.00979 0.01179 0.01444 0.01508 Eigenvalues --- 0.01714 0.01830 0.01924 0.02088 0.02100 Eigenvalues --- 0.02152 0.02159 0.02170 0.02195 0.02201 Eigenvalues --- 0.02212 0.02215 0.02216 0.02237 0.02249 Eigenvalues --- 0.02260 0.02277 0.02287 0.02317 0.02471 Eigenvalues --- 0.02508 0.02590 0.02746 0.02954 0.03894 Eigenvalues --- 0.04936 0.05133 0.05331 0.05562 0.05620 Eigenvalues --- 0.05694 0.05914 0.06339 0.06474 0.06922 Eigenvalues --- 0.07662 0.08263 0.08360 0.09293 0.12445 Eigenvalues --- 0.14602 0.14998 0.15703 0.15940 0.15971 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16023 0.16068 0.16133 0.16301 0.17156 Eigenvalues --- 0.17539 0.19154 0.19986 0.21959 0.22109 Eigenvalues --- 0.22737 0.22965 0.23335 0.24029 0.24059 Eigenvalues --- 0.24196 0.24762 0.24886 0.24981 0.25143 Eigenvalues --- 0.25281 0.25560 0.25899 0.26490 0.27233 Eigenvalues --- 0.28242 0.28855 0.29583 0.30768 0.31737 Eigenvalues --- 0.32469 0.32864 0.33073 0.34511 0.34553 Eigenvalues --- 0.34615 0.34695 0.34874 0.34992 0.35036 Eigenvalues --- 0.35466 0.35489 0.35532 0.35578 0.35652 Eigenvalues --- 0.35713 0.35739 0.35981 0.36056 0.36229 Eigenvalues --- 0.36255 0.39962 0.41967 0.42050 0.42611 Eigenvalues --- 0.43071 0.43522 0.44511 0.45797 0.46369 Eigenvalues --- 0.46826 0.46999 0.47456 0.47745 0.47838 Eigenvalues --- 0.48284 0.49038 0.49880 0.50009 0.52038 Eigenvalues --- 0.52596 0.53693 0.54893 0.56265 0.60949 Eigenvalues --- 0.65042 0.65756 1.28356 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.84817426D-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: 0.55358 0.44642 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24296 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 -0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 -0.00000 0.00000 -0.00000 2.84844 R21 2.06654 0.00000 -0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 -0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 -0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 -0.00000 0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 -0.00000 -0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 0.00000 0.00000 1.87569 A3 2.09721 -0.00000 -0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 0.00000 -0.00000 0.00000 0.00000 1.95297 A7 1.79173 0.00000 0.00000 -0.00000 0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 -0.00000 -0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92178 -0.00000 -0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 -0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 0.00000 0.00000 -0.00000 0.00000 1.95992 A17 1.85629 0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 -0.00000 -0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 -0.00000 -0.00000 -0.00000 1.87472 A21 1.93250 -0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 0.00000 -0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 -0.00000 -0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A25 1.94837 0.00000 -0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A27 2.14558 -0.00000 -0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 0.00000 0.00000 0.00000 0.00000 2.03128 A30 1.92431 -0.00000 -0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 0.00000 -0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 0.00000 -0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 -0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 -0.00000 0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 -0.00000 -0.00000 -0.00000 -0.00000 2.11377 A38 2.18365 0.00000 0.00000 0.00000 0.00000 2.18366 A39 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A40 2.04210 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 A41 2.15879 -0.00000 -0.00000 -0.00000 -0.00000 2.15878 A42 2.13251 -0.00000 -0.00000 -0.00000 -0.00000 2.13251 A43 2.05890 -0.00000 -0.00000 -0.00000 -0.00000 2.05890 A44 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A45 2.00355 -0.00000 0.00000 -0.00000 0.00000 2.00355 A46 2.07296 0.00000 0.00000 0.00000 0.00000 2.07296 A47 2.20659 0.00000 -0.00000 0.00000 -0.00000 2.20659 A48 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 A49 2.11199 -0.00000 -0.00000 -0.00000 -0.00000 2.11199 A50 2.12442 0.00000 0.00000 0.00000 0.00000 2.12443 A51 2.06676 0.00000 -0.00000 -0.00000 -0.00000 2.06676 A52 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A53 2.09606 -0.00000 -0.00000 -0.00000 -0.00000 2.09606 A54 1.92810 -0.00000 -0.00000 -0.00000 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3.14063 -0.00000 0.00000 -0.00000 0.00000 3.14063 D116 0.00087 -0.00000 0.00000 0.00000 0.00000 0.00087 D117 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D119 3.13339 -0.00000 -0.00000 0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 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=-3.942198D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758882 -1.708877 2.595362 2 9 0 -3.549899 -0.981877 1.771359 3 9 0 -6.992976 -0.952890 -1.393279 4 8 0 -0.814895 0.231206 -1.270364 5 7 0 -2.111731 2.017690 0.699446 6 7 0 1.553707 -1.055948 0.250849 7 7 0 -1.844000 2.724648 -0.423006 8 7 0 -3.651469 3.571097 0.627012 9 7 0 8.626133 1.001708 -1.667493 10 6 0 -1.512632 -0.224613 -0.138026 11 6 0 -0.879755 -1.584675 0.284820 12 6 0 -1.359980 0.815565 0.999496 13 6 0 -2.998399 -0.432615 -0.467550 14 6 0 -0.817421 -2.562685 -0.892884 15 6 0 0.487348 -1.413739 0.896253 16 6 0 -3.943222 -0.796316 0.490259 17 6 0 -3.470653 -0.255239 -1.767948 18 6 0 2.655984 -0.987363 1.076714 19 6 0 -5.286857 -0.977083 0.213075 20 6 0 -4.810287 -0.426544 -2.099271 21 6 0 -3.195492 2.528516 1.301682 22 6 0 2.413456 -1.305267 2.384416 23 6 0 -5.696580 -0.784499 -1.096950 24 6 0 3.950457 -0.574593 0.500783 25 6 0 -2.794224 3.643733 -0.420056 26 6 0 5.148898 -0.723918 1.209486 27 6 0 3.985175 -0.018238 -0.783548 28 6 0 6.353255 -0.318216 0.657526 29 6 0 5.184394 0.388939 -1.346587 30 6 0 6.374175 0.241648 -0.625178 31 6 0 7.619624 0.661804 -1.202087 32 1 0 -1.533292 -2.001979 1.055945 33 1 0 -0.304795 1.077916 1.097340 34 1 0 -1.724111 0.427682 1.949760 35 1 0 -0.155894 -2.177015 -1.669266 36 1 0 -1.812398 -2.713199 -1.318451 37 1 0 -0.436367 -3.529168 -0.554831 38 1 0 -1.006736 1.179341 -1.369360 39 1 0 -2.756416 0.018060 -2.534808 40 1 0 -5.984388 -1.255959 0.992377 41 1 0 -5.164701 -0.286451 -3.113110 42 1 0 -3.603703 2.118371 2.213984 43 1 0 3.097929 -1.312029 3.219589 44 1 0 -2.863461 4.390520 -1.197654 45 1 0 5.150319 -1.171845 2.197024 46 1 0 3.058067 0.092218 -1.333373 47 1 0 7.277062 -0.438481 1.211754 48 1 0 5.203469 0.821473 -2.340459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446697 0.000000 3 F 8.750548 4.676596 0.000000 4 O 4.602666 4.266602 6.291730 0.000000 5 N 5.071708 3.494957 6.085261 2.958625 0.000000 6 N 2.560235 5.325808 8.703997 3.095340 4.804573 7 N 5.961685 4.632888 6.401380 2.827424 1.353280 8 N 7.155678 4.695680 5.976094 4.775045 2.188404 9 N 9.349484 12.806876 15.743323 9.480739 11.042479 10 C 3.851523 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114937 6.370764 2.391699 3.829715 12 C 3.661854 2.936378 6.370515 2.406420 1.449229 13 C 5.012728 2.370349 4.133316 2.419268 2.855181 14 C 3.921936 4.130809 6.401509 2.819277 5.019023 15 C 1.745798 4.153515 7.836427 3.015943 4.309136 16 C 5.232018 1.352905 3.587928 3.733902 3.364038 17 C 6.248240 3.613997 3.610243 2.745408 3.619518 18 C 2.534929 6.244642 9.960145 4.363564 5.648343 19 C 6.539249 2.333515 2.343459 4.864052 4.391657 20 C 7.395918 4.108375 2.353634 4.133144 4.592310 21 C 5.938533 3.559361 5.814111 4.190500 1.340958 22 C 1.716103 6.003501 10.142786 5.112770 5.861611 23 C 7.494040 3.588090 1.340451 4.989246 4.891876 24 C 3.982463 7.618110 11.112575 5.147316 6.596175 25 C 7.097024 5.173936 6.301240 4.035604 2.088803 26 C 4.707763 8.720741 12.419820 6.529069 7.777743 27 C 4.968325 8.014580 11.034724 4.831137 6.596706 28 C 6.081624 9.987669 13.517784 7.443185 8.781469 29 C 6.286887 9.374892 12.251164 6.001846 7.750646 30 C 6.760764 10.282395 13.442381 7.217971 8.770379 31 C 8.192101 11.674815 14.702784 8.445779 10.007673 32 H 2.776648 2.370471 6.075149 3.303774 4.076693 33 H 3.337918 3.902275 7.420183 2.565763 2.075214 34 H 3.338704 2.313479 6.390840 3.351786 2.059529 35 H 4.386687 4.978507 6.951284 2.528426 5.199198 36 H 4.789372 3.945037 5.471990 3.109156 5.151973 37 H 3.829595 4.646927 7.094316 3.846516 5.928549 38 H 5.213274 4.582865 6.354687 0.972400 2.490744 39 H 6.454322 4.491387 4.493804 2.326747 3.856752 40 H 6.945962 2.570733 2.607769 5.835693 5.079376 41 H 8.348580 5.191265 2.597027 4.752314 5.400488 42 H 5.815964 3.132148 5.825132 4.845567 2.128366 43 H 2.453220 6.811754 11.101077 6.152353 6.676729 44 H 8.044314 6.176478 6.755974 4.637003 3.129602 45 H 4.442048 8.712696 12.664826 7.040959 8.071755 46 H 4.895421 7.379583 10.105409 3.875967 5.879337 47 H 6.783431 10.855023 14.514985 8.490534 9.718265 48 H 7.107697 9.837712 12.361181 6.141191 8.011499 6 7 8 9 10 6 N 0.000000 7 N 5.127514 0.000000 8 N 6.974590 2.255207 0.000000 9 N 7.611386 10.683678 12.751708 0.000000 10 C 3.200746 2.981469 4.423496 10.326553 0.000000 11 C 2.490471 4.472253 5.863572 10.043049 1.558557 12 C 3.542965 2.429482 3.603141 10.337792 1.548945 13 C 4.650410 3.361983 4.201699 11.773993 1.536020 14 C 3.033254 5.406527 6.925691 10.123519 2.553373 15 C 1.296797 4.929693 6.484666 8.868314 2.546306 16 C 5.508262 4.199758 4.379283 12.879343 2.574754 17 C 5.473652 3.651656 4.517673 12.162329 2.547829 18 C 1.379048 6.023126 7.795239 6.865112 4.408485 19 C 6.841123 5.095162 4.850957 14.178275 3.864487 20 C 6.813196 4.640984 4.975601 13.519014 3.842108 21 C 6.042145 2.199896 1.322903 12.284053 3.533340 22 C 2.313749 6.499828 7.978140 7.767720 4.790062 23 C 7.379493 5.254587 5.111334 14.444936 4.328791 24 C 2.457353 6.731576 8.659791 5.389628 5.511434 25 C 6.437516 1.321988 1.355175 11.788170 4.084864 26 C 3.735590 7.966070 9.809837 4.831766 6.814769 27 C 2.838812 6.452340 8.555193 4.833234 5.539419 28 C 4.872914 8.810310 10.734160 3.509116 7.906569 29 C 4.221538 7.463703 9.596546 3.510561 6.832804 30 C 5.068342 8.587465 10.637986 2.595271 7.915582 31 C 6.469702 9.717123 11.783341 1.159827 9.236669 32 H 3.327569 4.962342 5.977444 10.938610 2.141267 33 H 2.953634 2.718884 4.199689 9.349417 2.163696 34 H 3.978888 3.304609 3.917324 10.979143 2.197513 35 H 2.804705 5.331901 7.108638 9.339609 2.827952 36 H 4.066922 5.511171 6.830768 11.085365 2.770619 37 H 3.275108 6.411631 7.883362 10.192927 3.500308 38 H 3.765297 1.996139 4.086638 9.639119 1.934735 39 H 5.243142 3.552158 4.839658 11.457845 2.711172 40 H 7.577120 5.915349 5.373683 15.021295 4.726319 41 H 7.552837 5.227851 5.582029 13.926100 4.710898 42 H 6.366246 3.227668 2.152016 12.879507 3.923532 43 H 3.356132 7.347512 8.724721 7.732917 5.806318 44 H 7.160555 2.101074 2.149841 11.988143 4.924124 45 H 4.091044 8.424233 10.120865 5.633837 7.123525 46 H 2.468024 5.638148 7.807918 5.651741 4.735031 47 H 5.836214 9.791405 11.655532 3.490588 8.895300 48 H 4.853901 7.547551 9.735309 3.492850 7.145000 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909993 3.078112 0.000000 15 C 1.507330 2.897081 3.869496 2.494697 0.000000 16 C 3.169944 3.087171 1.393689 3.847568 4.491770 17 C 3.562865 3.641471 1.394819 3.623490 4.909772 18 C 3.672238 4.402781 5.887661 4.292493 2.217508 19 C 4.449367 4.387758 2.448824 4.869614 5.830853 20 C 4.740700 4.801023 2.438337 4.686304 6.165441 21 C 4.828559 2.528758 3.455043 6.032550 5.410088 22 C 3.915560 4.544749 6.179272 4.770782 2.436449 23 C 5.074581 5.075569 2.792875 5.197094 6.527616 24 C 4.939419 5.511987 7.017438 5.350465 3.585204 25 C 5.612334 3.474294 4.081735 6.530769 6.170852 26 C 6.159592 6.691756 8.323206 6.587715 4.722713 27 C 5.221368 5.696064 7.002990 5.436091 4.123584 28 C 7.352501 7.803614 9.419783 7.672027 5.972103 29 C 6.582594 6.965267 8.270777 6.703708 5.508377 30 C 7.535453 7.923767 9.398118 7.723665 6.301570 31 C 8.916109 9.246831 10.699519 9.037514 7.718825 32 H 1.093567 2.823434 2.632581 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180640 2.622265 34 H 2.744913 1.089057 2.864841 4.224335 3.064516 35 H 2.166401 4.186604 3.544981 1.090471 2.752860 36 H 2.171145 4.246145 2.707710 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223696 2.422518 2.716318 3.776986 3.753579 39 H 3.747121 3.882957 2.129605 3.621582 4.933987 40 H 5.163910 5.067190 3.424239 5.653255 6.474373 41 H 5.620682 5.709980 3.422457 5.386045 7.020785 42 H 4.985391 2.864713 3.750274 6.271227 5.563176 43 H 4.950675 5.415572 7.178690 5.814339 3.496193 44 H 6.468058 4.457379 4.879948 7.254393 7.021524 45 H 6.339459 6.911429 8.605116 6.862644 4.847041 46 H 4.575692 5.048231 6.140511 4.718256 3.721254 47 H 8.288947 8.730187 10.411782 8.629160 6.866650 48 H 7.048919 7.364387 8.505949 7.056849 6.141195 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627967 6.794394 0.000000 19 C 1.383786 2.782825 7.989662 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503143 4.153027 6.830211 4.224701 4.786065 22 C 6.652384 7.277872 1.367467 8.007324 8.547401 23 C 2.365087 2.384347 8.633151 1.386047 1.385025 24 C 7.896800 7.766724 1.475716 9.250555 9.139631 25 C 4.675779 4.180472 7.306993 5.288291 4.842668 26 C 9.120810 9.131344 2.510309 10.486273 10.498652 27 C 8.067680 7.524266 2.483250 9.374605 8.902696 28 C 10.308928 10.119094 3.780647 11.667213 11.499406 29 C 9.385745 8.689208 3.762905 10.674533 10.056103 30 C 10.429298 9.923379 4.269877 11.754473 11.300957 31 C 11.776653 11.142504 5.705297 13.086860 12.509682 32 H 2.753432 3.844326 4.310442 3.981218 4.814155 33 H 4.137565 4.473235 3.609989 5.461309 5.725485 34 H 2.924512 4.163910 4.685060 4.205069 5.162251 35 H 4.573154 3.832831 4.106378 5.595519 4.991236 36 H 3.389142 2.998904 5.355537 4.175109 3.850430 37 H 4.567135 4.625706 4.322655 5.534444 5.580569 38 H 3.998044 2.878850 4.908503 5.047148 4.192689 39 H 3.350037 1.083006 6.583923 3.865787 2.146102 40 H 2.151686 3.865191 8.644957 1.082420 3.409506 41 H 3.838781 2.163384 8.899945 3.399324 1.083099 42 H 3.403220 4.637619 7.079736 4.051972 5.151369 43 H 7.569215 8.314963 2.211930 8.913807 9.571533 44 H 5.560414 4.719851 8.034840 6.055920 5.273249 45 H 9.259943 9.533222 2.740590 10.625847 10.873238 46 H 7.289250 6.552386 2.671271 8.554102 7.922545 47 H 11.249150 11.154621 4.655520 12.615051 12.532639 48 H 9.710415 8.759422 4.630188 10.945423 10.094109 21 22 23 24 25 21 C 0.000000 22 C 6.879716 0.000000 23 C 4.794261 8.841029 0.000000 24 C 7.831687 2.538569 9.780703 0.000000 25 C 2.090241 7.712172 5.337705 8.008305 0.000000 26 C 8.956320 3.033327 11.088179 1.400292 9.210047 27 C 7.899121 3.763342 9.717086 1.400087 7.713780 28 C 9.984858 4.413438 12.185817 2.421515 10.026694 29 C 9.045087 4.946596 10.946912 2.421522 8.666630 30 C 10.026019 5.209405 12.123476 2.794359 9.781400 31 C 11.257007 6.620919 13.394930 4.229802 10.860557 32 H 4.832047 4.222210 4.842539 5.693605 5.970142 33 H 3.240697 3.837319 6.111861 4.603677 3.883705 34 H 2.645462 4.506828 5.150955 5.941786 4.135717 35 H 6.340955 4.877893 5.741590 4.913145 6.511714 36 H 6.021098 5.792352 4.342329 6.410441 6.494743 37 H 6.910495 4.659012 5.957931 5.393335 7.551699 38 H 3.707478 5.653479 5.091710 5.580993 3.188968 39 H 4.605847 7.257929 3.369882 7.385675 4.197512 40 H 4.711248 8.512578 2.161110 9.970310 6.014906 41 H 5.593944 9.417496 2.143793 9.809656 5.321470 42 H 1.080347 6.925067 4.875353 8.200760 3.149627 43 H 7.618090 1.079845 9.810922 2.943217 8.516106 44 H 3.134324 8.550969 5.900638 8.600379 1.080344 45 H 9.173159 2.746513 11.342642 2.161853 9.651666 46 H 7.210135 4.023735 8.801612 2.145956 6.906280 47 H 10.885106 5.077511 13.182004 3.404453 10.988998 48 H 9.312450 5.884866 11.087675 3.404658 8.695757 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805048 6.145929 8.074120 7.524357 8.389760 33 H 5.744733 4.810731 6.817056 6.048030 6.948025 34 H 7.008027 6.345531 8.214017 7.654727 8.499832 35 H 6.208021 4.753238 7.158081 5.933542 7.041438 36 H 7.668596 6.415668 8.736036 7.653702 8.731079 37 H 6.494415 5.650573 7.607824 6.897202 7.785081 38 H 6.940077 5.166870 7.779487 6.241421 7.477360 39 H 8.778625 6.965434 9.658684 8.037778 9.330828 40 H 11.148106 10.201865 12.377759 11.529013 12.553621 41 H 11.191360 9.445582 12.119489 10.520480 11.815851 42 H 9.257195 8.434534 10.368247 9.638426 10.542342 43 H 2.931359 4.299559 4.260162 5.300622 5.284878 44 H 9.805595 8.155516 10.514835 8.989038 10.142721 45 H 1.084376 3.401791 2.132086 3.872258 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261776 3.316123 0.000000 34 H 9.863789 2.595876 1.778730 0.000000 35 H 8.290707 3.058536 4.274443 4.726638 0.000000 36 H 10.018345 2.494292 4.741463 4.533667 1.776111 37 H 9.103965 2.475914 4.896142 4.856740 1.774528 38 H 8.643489 4.034869 2.566636 3.477956 3.475486 39 H 10.481066 4.297685 4.508463 4.620042 3.511443 40 H 13.912679 4.513629 6.141316 4.679871 6.473333 41 H 12.961101 5.788885 6.573284 6.162815 5.545004 42 H 11.821768 4.754466 3.634864 2.541872 6.739241 43 H 6.625177 5.158061 4.668438 5.281205 5.936032 44 H 11.126474 6.907395 4.773585 5.187332 7.119400 45 H 4.584070 6.830947 6.002416 7.062394 6.641872 46 H 4.598855 5.583465 4.264834 5.810397 3.948644 47 H 2.674810 8.949365 7.732859 9.072817 8.159143 48 H 2.675666 8.055520 6.498092 8.157966 6.177719 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975368 4.812362 0.000000 39 H 3.135358 4.678222 2.401712 0.000000 40 H 4.986881 6.192081 6.023746 4.948128 0.000000 41 H 4.510858 6.278308 4.741084 2.495395 4.297308 42 H 6.247475 7.042234 4.523977 5.261200 4.306517 43 H 6.831428 5.626118 6.641811 8.315983 9.351583 44 H 7.182072 8.308156 3.713298 4.573603 6.813160 45 H 7.950709 6.658884 7.493763 9.290993 11.199997 46 H 5.620678 5.092311 4.207820 5.937773 9.433593 47 H 9.705389 8.495302 8.826143 10.719880 13.288433 48 H 7.922172 7.343317 6.295852 8.002688 11.857136 41 42 43 44 45 41 H 0.000000 42 H 6.049612 0.000000 43 H 10.460685 7.595444 0.000000 44 H 5.553263 4.165320 9.357846 0.000000 45 H 11.635337 9.351936 2.297302 10.328814 0.000000 46 H 8.421684 7.814615 4.764763 7.318354 4.294074 47 H 13.172890 11.221988 4.718012 11.487154 2.455935 48 H 10.455784 9.999559 6.316587 8.894912 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833374 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6008249062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5586860266 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 3342 2933. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3367 3148. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000453 -0.000002831 -0.000001839 2 9 0.000000256 -0.000001887 -0.000000451 3 9 -0.000000248 0.000001543 0.000000157 4 8 -0.000000145 0.000001364 0.000000502 5 7 0.000000073 -0.000000812 0.000002778 6 7 0.000000055 -0.000000296 -0.000001352 7 7 0.000000096 0.000000467 0.000003331 8 7 0.000000129 -0.000000766 0.000004555 9 7 -0.000000294 0.000001659 -0.000000147 10 6 -0.000000125 0.000000152 0.000000076 11 6 -0.000000005 -0.000000375 -0.000001511 12 6 0.000000164 -0.000001093 0.000001180 13 6 -0.000000143 0.000000495 0.000000115 14 6 -0.000000172 0.000000974 -0.000002535 15 6 0.000000095 -0.000000978 -0.000001466 16 6 0.000000096 -0.000000495 -0.000000217 17 6 -0.000000180 0.000001907 0.000000480 18 6 0.000000143 -0.000001235 -0.000001361 19 6 0.000000135 -0.000000202 -0.000000033 20 6 -0.000000311 0.000002300 0.000000339 21 6 0.000000249 -0.000001357 0.000003249 22 6 0.000000335 -0.000002623 -0.000001645 23 6 -0.000000234 0.000001202 0.000000149 24 6 0.000000092 -0.000000590 -0.000001152 25 6 -0.000000133 0.000000538 0.000004426 26 6 0.000000183 -0.000001388 -0.000001445 27 6 -0.000000132 0.000000764 -0.000000544 28 6 0.000000104 -0.000000851 -0.000001090 29 6 -0.000000322 0.000001377 -0.000000373 30 6 -0.000000197 0.000000555 -0.000000614 31 6 0.000000072 0.000001281 -0.000000490 32 1 0.000000174 -0.000001158 -0.000001829 33 1 0.000000198 -0.000001200 0.000001308 34 1 0.000000323 -0.000002092 0.000000820 35 1 -0.000000282 0.000001766 -0.000002225 36 1 -0.000000207 0.000001420 -0.000002531 37 1 -0.000000116 0.000000575 -0.000003637 38 1 -0.000000199 0.000001437 0.000001513 39 1 -0.000000405 0.000002731 0.000000544 40 1 0.000000131 -0.000001035 -0.000000326 41 1 -0.000000499 0.000003379 0.000000573 42 1 0.000000403 -0.000002363 0.000002900 43 1 0.000000485 -0.000003538 -0.000001818 44 1 -0.000000129 0.000001294 0.000005262 45 1 0.000000341 -0.000002416 -0.000001981 46 1 -0.000000187 0.000001357 -0.000000288 47 1 0.000000211 -0.000001378 -0.000001500 48 1 -0.000000333 0.000002421 0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005262 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000038 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 DE= -3.59D-11 DEPred=-3.94D-11 R= 9.11D-01 Trust test= 9.11D-01 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00154 0.00303 0.00306 0.00503 0.00568 Eigenvalues --- 0.00762 0.00976 0.01217 0.01439 0.01513 Eigenvalues --- 0.01725 0.01827 0.01924 0.02087 0.02100 Eigenvalues --- 0.02153 0.02160 0.02174 0.02195 0.02203 Eigenvalues --- 0.02211 0.02215 0.02216 0.02242 0.02249 Eigenvalues --- 0.02261 0.02277 0.02287 0.02321 0.02482 Eigenvalues --- 0.02509 0.02576 0.02712 0.02918 0.03889 Eigenvalues --- 0.04932 0.05191 0.05334 0.05577 0.05620 Eigenvalues --- 0.05693 0.05868 0.06317 0.06473 0.06866 Eigenvalues --- 0.07657 0.08266 0.08371 0.09300 0.12456 Eigenvalues --- 0.14553 0.15232 0.15735 0.15913 0.15960 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16023 0.16070 0.16127 0.16338 0.17112 Eigenvalues --- 0.17604 0.19079 0.19924 0.21968 0.22120 Eigenvalues --- 0.22725 0.22952 0.23339 0.24000 0.24075 Eigenvalues --- 0.24173 0.24772 0.24895 0.24980 0.25150 Eigenvalues --- 0.25291 0.25564 0.25895 0.26505 0.27371 Eigenvalues --- 0.28303 0.28925 0.29570 0.30706 0.31754 Eigenvalues --- 0.32462 0.32912 0.33257 0.34510 0.34546 Eigenvalues --- 0.34614 0.34692 0.34868 0.34979 0.35096 Eigenvalues --- 0.35459 0.35489 0.35530 0.35582 0.35656 Eigenvalues --- 0.35727 0.35742 0.35975 0.36053 0.36215 Eigenvalues --- 0.36333 0.40260 0.41939 0.42101 0.42616 Eigenvalues --- 0.43066 0.43513 0.44465 0.45801 0.46341 Eigenvalues --- 0.46794 0.47075 0.47367 0.47751 0.47851 Eigenvalues --- 0.48288 0.49165 0.49751 0.49916 0.52108 Eigenvalues --- 0.52627 0.53669 0.54897 0.56306 0.60998 Eigenvalues --- 0.65005 0.66099 1.28421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-3.17504292D-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: 0.65478 0.34522 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 -0.00000 0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 -0.00000 0.00000 -0.00000 2.53308 R5 2.65693 0.00000 -0.00000 0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 0.00000 -0.00000 1.83757 R7 2.55733 0.00000 -0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 0.00000 2.60602 R12 2.49819 0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 -0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 0.00000 2.19176 R16 2.94525 0.00000 -0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 0.00000 -0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 -0.00000 0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 0.00000 -0.00000 2.06654 R22 2.06302 0.00000 -0.00000 0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 -0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 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-3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D115 3.14063 0.00000 -0.00000 0.00000 0.00000 3.14063 D116 0.00087 0.00000 -0.00000 0.00000 -0.00000 0.00087 D117 -0.00146 0.00000 0.00000 -0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 -0.00000 0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 -0.00000 0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.976086D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708868 2.595364 2 9 0 -3.549902 -0.981881 1.771355 3 9 0 -6.992972 -0.952892 -1.393290 4 8 0 -0.814893 0.231216 -1.270357 5 7 0 -2.111738 2.017691 0.699456 6 7 0 1.553709 -1.055945 0.250849 7 7 0 -1.844005 2.724654 -0.422992 8 7 0 -3.651486 3.571087 0.627018 9 7 0 8.626138 1.001689 -1.667504 10 6 0 -1.512632 -0.224608 -0.138022 11 6 0 -0.879754 -1.584671 0.284821 12 6 0 -1.359984 0.815567 0.999504 13 6 0 -2.998398 -0.432612 -0.467551 14 6 0 -0.817418 -2.562678 -0.892885 15 6 0 0.487350 -1.413734 0.896254 16 6 0 -3.943223 -0.796318 0.490256 17 6 0 -3.470649 -0.255233 -1.767949 18 6 0 2.655986 -0.987360 1.076715 19 6 0 -5.286857 -0.977087 0.213068 20 6 0 -4.810283 -0.426540 -2.099275 21 6 0 -3.195506 2.528507 1.301687 22 6 0 2.413457 -1.305261 2.384417 23 6 0 -5.696577 -0.784499 -1.096957 24 6 0 3.950460 -0.574594 0.500782 25 6 0 -2.794235 3.643733 -0.420045 26 6 0 5.148899 -0.723904 1.209491 27 6 0 3.985180 -0.018256 -0.783558 28 6 0 6.353256 -0.318207 0.657529 29 6 0 5.184399 0.388915 -1.346599 30 6 0 6.374179 0.241639 -0.625184 31 6 0 7.619628 0.661789 -1.202096 32 1 0 -1.533290 -2.001977 1.055946 33 1 0 -0.304800 1.077920 1.097350 34 1 0 -1.724115 0.427680 1.949766 35 1 0 -0.155892 -2.177006 -1.669267 36 1 0 -1.812395 -2.713193 -1.318453 37 1 0 -0.436363 -3.529161 -0.554833 38 1 0 -1.006736 1.179350 -1.369351 39 1 0 -2.756411 0.018070 -2.534806 40 1 0 -5.984389 -1.255966 0.992368 41 1 0 -5.164694 -0.286444 -3.113115 42 1 0 -3.603720 2.118356 2.213984 43 1 0 3.097931 -1.312024 3.219590 44 1 0 -2.863472 4.390523 -1.197640 45 1 0 5.150318 -1.171816 2.197035 46 1 0 3.058073 0.092189 -1.333386 47 1 0 7.277062 -0.438461 1.211761 48 1 0 5.203476 0.821435 -2.340477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446700 0.000000 3 F 8.750550 4.676596 0.000000 4 O 4.602662 4.266601 6.291731 0.000000 5 N 5.071704 3.494956 6.085261 2.958625 0.000000 6 N 2.560235 5.325812 8.703997 3.095339 4.804579 7 N 5.961679 4.632887 6.401381 2.827425 1.353280 8 N 7.155675 4.695673 5.976082 4.775043 2.188404 9 N 9.349484 12.806884 15.743322 9.480740 11.042497 10 C 3.851521 2.893036 5.669235 1.405986 2.467428 11 C 2.835343 3.114937 6.370764 2.391699 3.829715 12 C 3.661850 2.936378 6.370515 2.406420 1.449229 13 C 5.012728 2.370349 4.133316 2.419268 2.855181 14 C 3.921938 4.130807 6.401506 2.819278 5.019023 15 C 1.745798 4.153517 7.836428 3.015940 4.309137 16 C 5.232020 1.352905 3.587928 3.733902 3.364037 17 C 6.248240 3.613997 3.610243 2.745408 3.619518 18 C 2.534929 6.244646 9.960145 4.363562 5.648349 19 C 6.539252 2.333515 2.343459 4.864052 4.391657 20 C 7.395919 4.108375 2.353634 4.133144 4.592310 21 C 5.938531 3.559355 5.814102 4.190497 1.340958 22 C 1.716103 6.003505 10.142788 5.112766 5.861612 23 C 7.494042 3.588090 1.340451 4.989246 4.891876 24 C 3.982463 7.618115 11.112575 5.147315 6.596185 25 C 7.097019 5.173932 6.301235 4.035604 2.088803 26 C 4.707763 8.720745 12.419820 6.529067 7.777745 27 C 4.968326 8.014588 11.034724 4.831140 6.596727 28 C 6.081624 9.987674 13.517784 7.443183 8.781475 29 C 6.286887 9.374900 12.251163 6.001849 7.750669 30 C 6.760765 10.282402 13.442381 7.217972 8.770394 31 C 8.192102 11.674823 14.702783 8.445781 10.007690 32 H 2.776649 2.370471 6.075151 3.303774 4.076692 33 H 3.337913 3.902275 7.420184 2.565762 2.075214 34 H 3.338700 2.313481 6.390841 3.351786 2.059529 35 H 4.386689 4.978505 6.951279 2.528427 5.199198 36 H 4.789374 3.945033 5.471986 3.109158 5.151973 37 H 3.829598 4.646926 7.094314 3.846517 5.928549 38 H 5.213270 4.582865 6.354687 0.972400 2.490744 39 H 6.454321 4.491387 4.493804 2.326747 3.856753 40 H 6.945966 2.570733 2.607768 5.835693 5.079375 41 H 8.348580 5.191265 2.597027 4.752314 5.400489 42 H 5.815962 3.132138 5.825120 4.845564 2.128366 43 H 2.453219 6.811759 11.101079 6.152349 6.676730 44 H 8.044309 6.176475 6.755970 4.637003 3.129602 45 H 4.442047 8.712698 12.664827 7.040955 8.071750 46 H 4.895422 7.379593 10.105409 3.875974 5.879367 47 H 6.783431 10.855027 14.514985 8.490531 9.718266 48 H 7.107698 9.837721 12.361179 6.141196 8.011528 6 7 8 9 10 6 N 0.000000 7 N 5.127519 0.000000 8 N 6.974596 2.255207 0.000000 9 N 7.611386 10.683694 12.751734 0.000000 10 C 3.200748 2.981470 4.423492 10.326557 0.000000 11 C 2.490471 4.472254 5.863569 10.043048 1.558557 12 C 3.542971 2.429482 3.603141 10.337805 1.548945 13 C 4.650410 3.361984 4.201692 11.773995 1.536020 14 C 3.033251 5.406529 6.925686 10.123512 2.553373 15 C 1.296797 4.929694 6.484666 8.868314 2.546306 16 C 5.508264 4.199759 4.379274 12.879347 2.574754 17 C 5.473651 3.651658 4.517665 12.162327 2.547829 18 C 1.379048 6.023129 7.795247 6.865113 4.408486 19 C 6.841124 5.095163 4.850946 14.178277 3.864487 20 C 6.813195 4.640986 4.975591 13.519012 3.842108 21 C 6.042151 2.199896 1.322903 12.284077 3.533336 22 C 2.313749 6.499827 7.978143 7.767721 4.790061 23 C 7.379493 5.254588 5.111323 14.444936 4.328791 24 C 2.457353 6.731584 8.659804 5.389629 5.511437 25 C 6.437522 1.321988 1.355175 11.788192 4.084863 26 C 3.735591 7.966069 9.809842 4.831766 6.814769 27 C 2.838811 6.452361 8.555219 4.833234 5.539425 28 C 4.872915 8.810314 10.734171 3.509116 7.906571 29 C 4.221537 7.463725 9.596575 3.510561 6.832810 30 C 5.068342 8.587479 10.638007 2.595271 7.915585 31 C 6.469702 9.717138 11.783365 1.159827 9.236673 32 H 3.327569 4.962342 5.977439 10.938609 2.141267 33 H 2.953642 2.718883 4.199691 9.349433 2.163696 34 H 3.978893 3.304609 3.917325 10.979156 2.197513 35 H 2.804703 5.331904 7.108634 9.339602 2.827952 36 H 4.066920 5.511173 6.830760 11.085359 2.770619 37 H 3.275104 6.411633 7.883357 10.192917 3.500308 38 H 3.765298 1.996141 4.086637 9.639125 1.934735 39 H 5.243140 3.552160 4.839651 11.457842 2.711172 40 H 7.577122 5.915349 5.373672 15.021299 4.726319 41 H 7.552835 5.227853 5.582019 13.926095 4.710898 42 H 6.366252 3.227668 2.152016 12.879532 3.923527 43 H 3.356132 7.347510 8.724726 7.732919 5.806317 44 H 7.160560 2.101074 2.149842 11.988165 4.924123 45 H 4.091047 8.424226 10.120862 5.633836 7.123524 46 H 2.468021 5.638179 7.807952 5.651741 4.735040 47 H 5.836215 9.791403 11.655538 3.490588 8.895300 48 H 4.853899 7.547582 9.735347 3.492850 7.145007 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078110 0.000000 15 C 1.507330 2.897082 3.869496 2.494696 0.000000 16 C 3.169944 3.087172 1.393689 3.847566 4.491771 17 C 3.562865 3.641471 1.394819 3.623489 4.909771 18 C 3.672238 4.402785 5.887661 4.292492 2.217508 19 C 4.449367 4.387758 2.448824 4.869611 5.830855 20 C 4.740700 4.801023 2.438337 4.686302 6.165440 21 C 4.828556 2.528758 3.455037 6.032546 5.410089 22 C 3.915560 4.544750 6.179273 4.770782 2.436449 23 C 5.074581 5.075569 2.792875 5.197091 6.527617 24 C 4.939419 5.511995 7.017439 5.350462 3.585204 25 C 5.612333 3.474294 4.081731 6.530767 6.170852 26 C 6.159593 6.691758 8.323207 6.587717 4.722714 27 C 5.221366 5.696081 7.002993 5.436081 4.123583 28 C 7.352501 7.803619 9.419784 7.672027 5.972104 29 C 6.582592 6.965284 8.270780 6.703698 5.508376 30 C 7.535453 7.923779 9.398120 7.723659 6.301570 31 C 8.916109 9.246844 10.699521 9.037508 7.718825 32 H 1.093567 2.823433 2.632582 2.150535 2.110573 33 H 2.842563 1.091703 3.462093 4.180642 2.622266 34 H 2.744912 1.089057 2.864842 4.224335 3.064518 35 H 2.166401 4.186606 3.544979 1.090471 2.752860 36 H 2.171144 4.246145 2.707708 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726524 38 H 3.223696 2.422518 2.716318 3.776987 3.753577 39 H 3.747121 3.882957 2.129605 3.621582 4.933986 40 H 5.163910 5.067191 3.424239 5.653253 6.474375 41 H 5.620682 5.709980 3.422457 5.386043 7.020784 42 H 4.985386 2.864713 3.750265 6.271220 5.563176 43 H 4.950675 5.415573 7.178690 5.814339 3.496193 44 H 6.468057 4.457379 4.879945 7.254392 7.021523 45 H 6.339462 6.911425 8.605115 6.862651 4.847043 46 H 4.575689 5.048255 6.140516 4.718240 3.721252 47 H 8.288948 8.730189 10.411782 8.629162 6.866651 48 H 7.048916 7.364409 8.505953 7.056834 6.141194 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627970 6.794393 0.000000 19 C 1.383786 2.782825 7.989665 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503135 4.153020 6.830219 4.224692 4.786058 22 C 6.652387 7.277871 1.367467 8.007327 8.547401 23 C 2.365087 2.384347 8.633152 1.386048 1.385025 24 C 7.896803 7.766723 1.475716 9.250557 9.139629 25 C 4.675775 4.180469 7.306998 5.288286 4.842663 26 C 9.120813 9.131342 2.510310 10.486275 10.498650 27 C 8.067685 7.524265 2.483250 9.374608 8.902694 28 C 10.308931 10.119092 3.780647 11.667215 11.499405 29 C 9.385749 8.689207 3.762905 10.674536 10.056100 30 C 10.429301 9.923378 4.269877 11.754476 11.300955 31 C 11.776657 11.142503 5.705297 13.086862 12.509679 32 H 2.753433 3.844327 4.310442 3.981219 4.814156 33 H 4.137566 4.473235 3.609995 5.461309 5.725485 34 H 2.924514 4.163911 4.685066 4.205070 5.162253 35 H 4.573151 3.832827 4.106376 5.595515 4.991232 36 H 3.389139 2.998903 5.355535 4.175105 3.850428 37 H 4.567133 4.625705 4.322652 5.534442 5.580567 38 H 3.998044 2.878850 4.908503 5.047148 4.192689 39 H 3.350037 1.083006 6.583920 3.865787 2.146102 40 H 2.151686 3.865191 8.644961 1.082420 3.409506 41 H 3.838781 2.163384 8.899943 3.399324 1.083099 42 H 3.403209 4.637610 7.079744 4.051960 5.151359 43 H 7.569218 8.314962 2.211931 8.913810 9.571533 44 H 5.560411 4.719848 8.034844 6.055916 5.273245 45 H 9.259945 9.533221 2.740590 10.625849 10.873237 46 H 7.289256 6.552386 2.671271 8.554106 7.922543 47 H 11.249152 11.154619 4.655521 12.615053 12.532637 48 H 9.710421 8.759421 4.630189 10.945427 10.094107 21 22 23 24 25 21 C 0.000000 22 C 6.879720 0.000000 23 C 4.794253 8.841030 0.000000 24 C 7.831699 2.538569 9.780703 0.000000 25 C 2.090241 7.712173 5.337700 8.008315 0.000000 26 C 8.956326 3.033327 11.088180 1.400292 9.210050 27 C 7.899145 3.763343 9.717086 1.400087 7.713804 28 C 9.984868 4.413438 12.185817 2.421515 10.026701 29 C 9.045114 4.946598 10.946911 2.421522 8.666657 30 C 10.026039 5.209406 12.123476 2.794359 9.781418 31 C 11.257029 6.620920 13.394929 4.229803 10.860577 32 H 4.832042 4.222210 4.842541 5.693605 5.970140 33 H 3.240700 3.837319 6.111861 4.603687 3.883705 34 H 2.645462 4.506829 5.150957 5.941794 4.135717 35 H 6.340952 4.877893 5.741586 4.913141 6.511713 36 H 6.021091 5.792352 4.342325 6.410439 6.494740 37 H 6.910490 4.659012 5.957929 5.393330 7.551698 38 H 3.707476 5.653475 5.091711 5.580995 3.188968 39 H 4.605842 7.257926 3.369882 7.385672 4.197509 40 H 4.711240 8.512582 2.161110 9.970313 6.014902 41 H 5.593936 9.417495 2.143793 9.809654 5.321465 42 H 1.080347 6.925073 4.875342 8.200774 3.149627 43 H 7.618095 1.079845 9.810924 2.943217 8.516107 44 H 3.134324 8.550969 5.900633 8.600389 1.080344 45 H 9.173157 2.746512 11.342642 2.161853 9.651660 46 H 7.210167 4.023737 8.801613 2.145956 6.906314 47 H 10.885112 5.077511 13.182004 3.404454 10.989000 48 H 9.312484 5.884868 11.087675 3.404658 8.695793 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805049 6.145928 8.074121 7.524356 8.389759 33 H 5.744735 4.810753 6.817062 6.048051 6.948039 34 H 7.008029 6.345547 8.214022 7.654743 8.499843 35 H 6.208023 4.753225 7.158081 5.933529 7.041432 36 H 7.668598 6.415658 8.736036 7.653692 8.731074 37 H 6.494417 5.650558 7.607823 6.897186 7.785072 38 H 6.940075 5.166879 7.779486 6.241431 7.477365 39 H 8.778622 6.965431 9.658681 8.037775 9.330825 40 H 11.148109 10.201869 12.377762 11.529017 12.553624 41 H 11.191357 9.445578 12.119486 10.520476 11.815847 42 H 9.257203 8.434559 10.368259 9.638453 10.542363 43 H 2.931357 4.299562 4.260161 5.300625 5.284880 44 H 9.805597 8.155540 10.514840 8.989064 10.142738 45 H 1.084376 3.401791 2.132086 3.872258 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261791 3.316122 0.000000 34 H 9.863801 2.595874 1.778730 0.000000 35 H 8.290701 3.058536 4.274445 4.726638 0.000000 36 H 10.018339 2.494292 4.741464 4.533666 1.776111 37 H 9.103955 2.475914 4.896143 4.856739 1.774528 38 H 8.643495 4.034868 2.566635 3.477956 3.475487 39 H 10.481063 4.297687 4.508462 4.620043 3.511441 40 H 13.912683 4.513630 6.141317 4.679873 6.473329 41 H 12.961097 5.788887 6.573284 6.162817 5.544999 42 H 11.821791 4.754459 3.634867 2.541872 6.739236 43 H 6.625179 5.158061 4.668438 5.281207 5.936032 44 H 11.126494 6.907393 4.773585 5.187333 7.119400 45 H 4.584069 6.830949 6.002411 7.062390 6.641879 46 H 4.598855 5.583462 4.264864 5.810419 3.948624 47 H 2.674810 8.949367 7.732861 9.072819 8.159146 48 H 2.675666 8.055518 6.498119 8.157987 6.177702 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975370 4.812363 0.000000 39 H 3.135359 4.678222 2.401712 0.000000 40 H 4.986876 6.192079 6.023746 4.948128 0.000000 41 H 4.510856 6.278306 4.741084 2.495395 4.297308 42 H 6.247466 7.042227 4.523976 5.261193 4.306504 43 H 6.831428 5.626118 6.641808 8.315981 9.351588 44 H 7.182070 8.308155 3.713298 4.573600 6.813156 45 H 7.950715 6.658893 7.493757 9.290991 11.200000 46 H 5.620663 5.092288 4.207836 5.937771 9.433598 47 H 9.705391 8.495305 8.826140 10.719877 13.288436 48 H 7.922158 7.343296 6.295866 8.002685 11.857141 41 42 43 44 45 41 H 0.000000 42 H 6.049602 0.000000 43 H 10.460685 7.595451 0.000000 44 H 5.553259 4.165320 9.357846 0.000000 45 H 11.635336 9.351936 2.297296 10.328807 0.000000 46 H 8.421680 7.814646 4.764766 7.318388 4.294074 47 H 13.172887 11.221996 4.718011 11.487155 2.455935 48 H 10.455779 9.999592 6.316591 8.894949 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833376 0.0627950 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6007695113 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5586306152 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2498 969. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 814 242. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000344 -0.000002860 -0.000001910 2 9 0.000000280 -0.000001900 -0.000000367 3 9 -0.000000235 0.000001549 0.000000163 4 8 -0.000000172 0.000001357 0.000000470 5 7 0.000000138 -0.000000676 0.000002363 6 7 0.000000021 -0.000000394 -0.000001188 7 7 -0.000000076 0.000000450 0.000003383 8 7 0.000000141 -0.000000500 0.000004522 9 7 -0.000000249 0.000001696 -0.000000169 10 6 -0.000000017 0.000000138 0.000000184 11 6 0.000000104 -0.000000325 -0.000001463 12 6 0.000000156 -0.000001057 0.000001154 13 6 -0.000000011 0.000000535 0.000000080 14 6 -0.000000159 0.000000956 -0.000002531 15 6 0.000000117 -0.000000966 -0.000001507 16 6 0.000000070 -0.000000539 -0.000000061 17 6 -0.000000341 0.000001930 0.000000285 18 6 0.000000224 -0.000001187 -0.000001420 19 6 -0.000000095 -0.000000196 -0.000000233 20 6 -0.000000383 0.000002261 0.000000438 21 6 0.000000281 -0.000001473 0.000003383 22 6 0.000000390 -0.000002575 -0.000001738 23 6 -0.000000045 0.000001236 0.000000151 24 6 0.000000055 -0.000000636 -0.000001137 25 6 0.000000050 0.000000241 0.000004467 26 6 0.000000156 -0.000001377 -0.000001550 27 6 -0.000000115 0.000000783 -0.000000485 28 6 0.000000093 -0.000000806 -0.000001304 29 6 -0.000000169 0.000001388 -0.000000245 30 6 -0.000000078 0.000000586 -0.000000623 31 6 -0.000000216 0.000001165 -0.000000361 32 1 0.000000153 -0.000001181 -0.000001821 33 1 0.000000163 -0.000001210 0.000001310 34 1 0.000000302 -0.000002115 0.000000839 35 1 -0.000000279 0.000001769 -0.000002222 36 1 -0.000000249 0.000001407 -0.000002550 37 1 -0.000000115 0.000000579 -0.000003646 38 1 -0.000000203 0.000001501 0.000001521 39 1 -0.000000393 0.000002728 0.000000546 40 1 0.000000168 -0.000001031 -0.000000310 41 1 -0.000000468 0.000003380 0.000000622 42 1 0.000000322 -0.000002378 0.000003017 43 1 0.000000513 -0.000003518 -0.000001778 44 1 -0.000000152 0.000001296 0.000005291 45 1 0.000000343 -0.000002485 -0.000001959 46 1 -0.000000201 0.000001410 -0.000000274 47 1 0.000000187 -0.000001433 -0.000001523 48 1 -0.000000356 0.000002478 0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005291 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000048 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 36 DE= 2.96D-11 DEPred=-9.98D-12 R=-2.96D+00 Trust test=-2.96D+00 RLast= 3.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00145 0.00302 0.00353 0.00386 0.00583 Eigenvalues --- 0.00741 0.00985 0.01176 0.01441 0.01510 Eigenvalues --- 0.01738 0.01835 0.01923 0.02089 0.02100 Eigenvalues --- 0.02151 0.02159 0.02173 0.02195 0.02202 Eigenvalues --- 0.02213 0.02215 0.02217 0.02240 0.02249 Eigenvalues --- 0.02260 0.02277 0.02287 0.02317 0.02471 Eigenvalues --- 0.02509 0.02583 0.02732 0.02926 0.03892 Eigenvalues --- 0.04938 0.05126 0.05336 0.05552 0.05620 Eigenvalues --- 0.05695 0.05934 0.06338 0.06473 0.06963 Eigenvalues --- 0.07652 0.08269 0.08367 0.09299 0.12416 Eigenvalues --- 0.14655 0.15013 0.15664 0.15930 0.15977 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16025 0.16067 0.16131 0.16309 0.17135 Eigenvalues --- 0.17542 0.19126 0.20142 0.21971 0.22095 Eigenvalues --- 0.22729 0.22992 0.23332 0.24005 0.24072 Eigenvalues --- 0.24192 0.24763 0.24891 0.24987 0.25160 Eigenvalues --- 0.25277 0.25605 0.25898 0.26498 0.27194 Eigenvalues --- 0.28236 0.28837 0.29603 0.30823 0.31770 Eigenvalues --- 0.32409 0.32812 0.33045 0.34511 0.34559 Eigenvalues --- 0.34620 0.34697 0.34868 0.35031 0.35105 Eigenvalues --- 0.35478 0.35490 0.35536 0.35575 0.35657 Eigenvalues --- 0.35720 0.35739 0.35990 0.36057 0.36201 Eigenvalues --- 0.36268 0.39955 0.41956 0.42109 0.42596 Eigenvalues --- 0.43174 0.43543 0.44665 0.45809 0.46363 Eigenvalues --- 0.46829 0.46971 0.47436 0.47748 0.47841 Eigenvalues --- 0.48304 0.49030 0.49855 0.49978 0.51992 Eigenvalues --- 0.52568 0.53678 0.54880 0.56269 0.60877 Eigenvalues --- 0.64980 0.65482 1.28317 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.22727175D-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: 0.42448 0.57552 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 -0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 0.00000 2.73865 R9 2.53404 0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 -0.00000 0.00000 2.49992 R14 2.56091 0.00000 -0.00000 0.00000 -0.00000 2.56091 R15 2.19176 0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 -0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 -0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 -0.00000 0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 -0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 -0.00000 0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 0.00000 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0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D80 -3.13697 0.00000 -0.00000 0.00000 0.00000 -3.13697 D81 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D82 -3.14092 0.00000 -0.00000 0.00000 0.00000 -3.14092 D83 3.13442 -0.00000 0.00000 -0.00000 -0.00000 3.13442 D84 -0.00711 -0.00000 -0.00000 -0.00000 -0.00000 -0.00711 D85 0.00341 -0.00000 -0.00000 0.00000 0.00000 0.00341 D86 -3.12311 0.00000 0.00000 -0.00000 0.00000 -3.12311 D87 3.13051 -0.00000 -0.00000 0.00000 -0.00000 3.13051 D88 0.00399 0.00000 0.00000 -0.00000 0.00000 0.00399 D89 -2.92820 0.00000 0.00001 0.00000 0.00001 -2.92819 D90 0.21509 0.00000 0.00001 0.00000 0.00001 0.21510 D91 0.22841 0.00000 0.00001 0.00000 0.00001 0.22841 D92 -2.91149 0.00000 0.00001 0.00000 0.00001 -2.91148 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00069 -0.00000 0.00000 -0.00000 0.00000 0.00069 D95 -0.00150 -0.00000 0.00000 -0.00000 0.00000 -0.00150 D96 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D97 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D98 -0.00241 -0.00000 -0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13912 -0.00000 0.00000 -0.00000 -0.00000 3.13912 D101 -3.13027 0.00000 0.00000 0.00000 0.00000 -3.13027 D102 0.02489 0.00000 0.00000 0.00000 0.00000 0.02489 D103 0.00963 -0.00000 0.00000 0.00000 0.00000 0.00963 D104 -3.11839 0.00000 0.00000 -0.00000 0.00000 -3.11839 D105 3.13232 -0.00000 -0.00000 -0.00000 -0.00000 3.13232 D106 -0.00718 0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D107 -0.00762 -0.00000 -0.00000 -0.00000 -0.00000 -0.00762 D108 3.13607 0.00000 -0.00000 -0.00000 -0.00000 3.13607 D109 -0.00514 0.00000 -0.00000 0.00000 0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 -0.00000 0.00000 -3.13997 D111 3.12309 0.00000 -0.00000 0.00000 -0.00000 3.12309 D112 -0.01174 -0.00000 -0.00000 -0.00000 -0.00000 -0.01174 D113 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D114 -3.13860 0.00000 0.00000 -0.00000 0.00000 -3.13860 D115 3.14063 -0.00000 -0.00000 0.00000 0.00000 3.14063 D116 0.00087 -0.00000 0.00000 -0.00000 0.00000 0.00087 D117 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 -0.00000 0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.548887D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708872 2.595363 2 9 0 -3.549901 -0.981877 1.771357 3 9 0 -6.992973 -0.952892 -1.393285 4 8 0 -0.814894 0.231212 -1.270359 5 7 0 -2.111736 2.017691 0.699452 6 7 0 1.553708 -1.055946 0.250849 7 7 0 -1.844005 2.724651 -0.422999 8 7 0 -3.651482 3.571090 0.627014 9 7 0 8.626138 1.001696 -1.667498 10 6 0 -1.512632 -0.224609 -0.138023 11 6 0 -0.879754 -1.584672 0.284820 12 6 0 -1.359982 0.815567 0.999500 13 6 0 -2.998398 -0.432613 -0.467550 14 6 0 -0.817419 -2.562679 -0.892885 15 6 0 0.487350 -1.413735 0.896254 16 6 0 -3.943222 -0.796316 0.490258 17 6 0 -3.470651 -0.255236 -1.767948 18 6 0 2.655986 -0.987361 1.076714 19 6 0 -5.286857 -0.977084 0.213072 20 6 0 -4.810285 -0.426543 -2.099273 21 6 0 -3.195501 2.528510 1.301684 22 6 0 2.413457 -1.305264 2.384416 23 6 0 -5.696579 -0.784499 -1.096953 24 6 0 3.950460 -0.574594 0.500782 25 6 0 -2.794233 3.643731 -0.420052 26 6 0 5.148900 -0.723913 1.209488 27 6 0 3.985178 -0.018246 -0.783552 28 6 0 6.353257 -0.318214 0.657527 29 6 0 5.184398 0.388927 -1.346593 30 6 0 6.374178 0.241642 -0.625181 31 6 0 7.619628 0.661795 -1.202092 32 1 0 -1.533290 -2.001977 1.055945 33 1 0 -0.304798 1.077920 1.097345 34 1 0 -1.724113 0.427682 1.949764 35 1 0 -0.155892 -2.177009 -1.669267 36 1 0 -1.812396 -2.713195 -1.318452 37 1 0 -0.436364 -3.529163 -0.554833 38 1 0 -1.006736 1.179347 -1.369355 39 1 0 -2.756413 0.018064 -2.534807 40 1 0 -5.984389 -1.255961 0.992373 41 1 0 -5.164697 -0.286449 -3.113113 42 1 0 -3.603714 2.118363 2.213984 43 1 0 3.097931 -1.312026 3.219590 44 1 0 -2.863472 4.390519 -1.197649 45 1 0 5.150319 -1.171834 2.197029 46 1 0 3.058071 0.092206 -1.333379 47 1 0 7.277063 -0.438475 1.211757 48 1 0 5.203474 0.821455 -2.340467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446699 0.000000 3 F 8.750549 4.676596 0.000000 4 O 4.602664 4.266601 6.291731 0.000000 5 N 5.071707 3.494955 6.085260 2.958625 0.000000 6 N 2.560235 5.325811 8.703997 3.095340 4.804578 7 N 5.961683 4.632886 6.401379 2.827424 1.353280 8 N 7.155677 4.695673 5.976084 4.775043 2.188404 9 N 9.349484 12.806881 15.743324 9.480741 11.042491 10 C 3.851522 2.893036 5.669235 1.405986 2.467428 11 C 2.835343 3.114938 6.370764 2.391699 3.829715 12 C 3.661852 2.936378 6.370515 2.406420 1.449229 13 C 5.012728 2.370349 4.133316 2.419268 2.855181 14 C 3.921937 4.130809 6.401507 2.819277 5.019023 15 C 1.745798 4.153517 7.836427 3.015941 4.309137 16 C 5.232019 1.352905 3.587928 3.733902 3.364037 17 C 6.248240 3.613997 3.610243 2.745409 3.619519 18 C 2.534929 6.244645 9.960145 4.363563 5.648348 19 C 6.539251 2.333515 2.343459 4.864052 4.391656 20 C 7.395919 4.108375 2.353634 4.133145 4.592310 21 C 5.938533 3.559355 5.814105 4.190498 1.340958 22 C 1.716103 6.003504 10.142787 5.112768 5.861613 23 C 7.494041 3.588090 1.340451 4.989247 4.891875 24 C 3.982463 7.618113 11.112575 5.147316 6.596182 25 C 7.097023 5.173931 6.301234 4.035603 2.088803 26 C 4.707763 8.720744 12.419820 6.529069 7.777747 27 C 4.968326 8.014584 11.034725 4.831139 6.596719 28 C 6.081624 9.987672 13.517785 7.443185 8.781475 29 C 6.286887 9.374897 12.251164 6.001849 7.750660 30 C 6.760764 10.282399 13.442382 7.217972 8.770389 31 C 8.192102 11.674820 14.702785 8.445781 10.007685 32 H 2.776649 2.370472 6.075150 3.303774 4.076693 33 H 3.337917 3.902275 7.420183 2.565762 2.075214 34 H 3.338702 2.313480 6.390841 3.351786 2.059529 35 H 4.386688 4.978507 6.951281 2.528426 5.199198 36 H 4.789373 3.945036 5.471987 3.109157 5.151973 37 H 3.829596 4.646928 7.094315 3.846516 5.928549 38 H 5.213273 4.582865 6.354687 0.972400 2.490744 39 H 6.454321 4.491387 4.493804 2.326748 3.856753 40 H 6.945965 2.570733 2.607769 5.835693 5.079374 41 H 8.348580 5.191265 2.597027 4.752314 5.400489 42 H 5.815964 3.132140 5.825125 4.845565 2.128366 43 H 2.453219 6.811757 11.101078 6.152351 6.676731 44 H 8.044313 6.176473 6.755967 4.637002 3.129602 45 H 4.442047 8.712698 12.664827 7.040958 8.071756 46 H 4.895422 7.379589 10.105410 3.875971 5.879353 47 H 6.783431 10.855026 14.514986 8.490533 9.718269 48 H 7.107697 9.837717 12.361181 6.141195 8.011515 6 7 8 9 10 6 N 0.000000 7 N 5.127518 0.000000 8 N 6.974594 2.255207 0.000000 9 N 7.611386 10.683690 12.751726 0.000000 10 C 3.200748 2.981469 4.423493 10.326556 0.000000 11 C 2.490471 4.472253 5.863570 10.043049 1.558557 12 C 3.542969 2.429482 3.603141 10.337800 1.548945 13 C 4.650410 3.361983 4.201693 11.773995 1.536020 14 C 3.033252 5.406527 6.925687 10.123515 2.553372 15 C 1.296797 4.929694 6.484666 8.868315 2.546306 16 C 5.508264 4.199757 4.379275 12.879347 2.574754 17 C 5.473652 3.651657 4.517667 12.162329 2.547829 18 C 1.379048 6.023130 7.795246 6.865112 4.408486 19 C 6.841124 5.095161 4.850947 14.178277 3.864487 20 C 6.813195 4.640984 4.975594 13.519014 3.842108 21 C 6.042149 2.199896 1.322903 12.284069 3.533337 22 C 2.313749 6.499829 7.978144 7.767720 4.790062 23 C 7.379493 5.254586 5.111325 14.444937 4.328791 24 C 2.457353 6.731583 8.659801 5.389629 5.511436 25 C 6.437521 1.321988 1.355175 11.788187 4.084862 26 C 3.735590 7.966073 9.809844 4.831766 6.814770 27 C 2.838812 6.452353 8.555209 4.833234 5.539423 28 C 4.872915 8.810316 10.734170 3.509116 7.906571 29 C 4.221538 7.463717 9.596564 3.510561 6.832808 30 C 5.068342 8.587476 10.638001 2.595271 7.915585 31 C 6.469702 9.717135 11.783358 1.159827 9.236672 32 H 3.327569 4.962342 5.977441 10.938610 2.141267 33 H 2.953639 2.718883 4.199690 9.349427 2.163696 34 H 3.978891 3.304609 3.917324 10.979151 2.197513 35 H 2.804703 5.331902 7.108635 9.339605 2.827952 36 H 4.066920 5.511171 6.830762 11.085361 2.770619 37 H 3.275105 6.411632 7.883358 10.192921 3.500308 38 H 3.765298 1.996140 4.086637 9.639124 1.934735 39 H 5.243140 3.552159 4.839654 11.457845 2.711172 40 H 7.577121 5.915347 5.373673 15.021298 4.726319 41 H 7.552836 5.227851 5.582022 13.926099 4.710898 42 H 6.366250 3.227668 2.152016 12.879523 3.923529 43 H 3.356132 7.347513 8.724726 7.732918 5.806318 44 H 7.160559 2.101074 2.149842 11.988161 4.924122 45 H 4.091045 8.424233 10.120868 5.633837 7.123526 46 H 2.468023 5.638165 7.807937 5.651741 4.735036 47 H 5.836215 9.791408 11.655541 3.490588 8.895301 48 H 4.853900 7.547569 9.735331 3.492850 7.145004 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078111 0.000000 15 C 1.507330 2.897082 3.869496 2.494696 0.000000 16 C 3.169944 3.087171 1.393689 3.847567 4.491771 17 C 3.562864 3.641472 1.394819 3.623488 4.909771 18 C 3.672238 4.402784 5.887661 4.292492 2.217508 19 C 4.449367 4.387758 2.448824 4.869613 5.830854 20 C 4.740700 4.801023 2.438337 4.686302 6.165440 21 C 4.828557 2.528758 3.455039 6.032547 5.410089 22 C 3.915560 4.544751 6.179273 4.770781 2.436449 23 C 5.074581 5.075569 2.792875 5.197092 6.527617 24 C 4.939419 5.511992 7.017439 5.350463 3.585204 25 C 5.612332 3.474294 4.081731 6.530766 6.170852 26 C 6.159593 6.691759 8.323207 6.587715 4.722713 27 C 5.221367 5.696074 7.002992 5.436086 4.123584 28 C 7.352501 7.803618 9.419785 7.672026 5.972104 29 C 6.582593 6.965277 8.270779 6.703703 5.508376 30 C 7.535453 7.923775 9.398120 7.723661 6.301570 31 C 8.916109 9.246840 10.699521 9.037510 7.718826 32 H 1.093567 2.823434 2.632581 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180641 2.622267 34 H 2.744913 1.089057 2.864842 4.224335 3.064517 35 H 2.166401 4.186605 3.544979 1.090471 2.752860 36 H 2.171144 4.246145 2.707709 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726524 38 H 3.223696 2.422518 2.716318 3.776986 3.753578 39 H 3.747120 3.882958 2.129605 3.621580 4.933986 40 H 5.163911 5.067190 3.424239 5.653255 6.474375 41 H 5.620681 5.709981 3.422457 5.386043 7.020784 42 H 4.985388 2.864713 3.750268 6.271223 5.563176 43 H 4.950675 5.415573 7.178690 5.814339 3.496193 44 H 6.468056 4.457379 4.879944 7.254391 7.021524 45 H 6.339460 6.911429 8.605116 6.862646 4.847042 46 H 4.575691 5.048244 6.140514 4.718248 3.721253 47 H 8.288947 8.730190 10.411783 8.629160 6.866650 48 H 7.048918 7.364399 8.505952 7.056841 6.141194 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627969 6.794394 0.000000 19 C 1.383786 2.782825 7.989664 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503137 4.153023 6.830217 4.224694 4.786061 22 C 6.652386 7.277871 1.367467 8.007326 8.547401 23 C 2.365087 2.384347 8.633152 1.386048 1.385025 24 C 7.896802 7.766724 1.475716 9.250556 9.139630 25 C 4.675774 4.180468 7.306998 5.288285 4.842663 26 C 9.120812 9.131343 2.510310 10.486274 10.498651 27 C 8.067684 7.524266 2.483250 9.374607 8.902696 28 C 10.308930 10.119093 3.780647 11.667215 11.499406 29 C 9.385748 8.689209 3.762905 10.674536 10.056102 30 C 10.429300 9.923379 4.269877 11.754475 11.300957 31 C 11.776656 11.142505 5.705297 13.086862 12.509682 32 H 2.753433 3.844326 4.310442 3.981219 4.814155 33 H 4.137565 4.473235 3.609994 5.461309 5.725486 34 H 2.924513 4.163911 4.685064 4.205070 5.162253 35 H 4.573153 3.832828 4.106377 5.595517 4.991232 36 H 3.389141 2.998902 5.355535 4.175107 3.850427 37 H 4.567135 4.625704 4.322653 5.534443 5.580567 38 H 3.998044 2.878850 4.908504 5.047148 4.192689 39 H 3.350037 1.083006 6.583922 3.865787 2.146102 40 H 2.151686 3.865191 8.644960 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403212 4.637615 7.079742 4.051965 5.151364 43 H 7.569217 8.314962 2.211931 8.913809 9.571533 44 H 5.560409 4.719846 8.034845 6.055914 5.273243 45 H 9.259945 9.533221 2.740590 10.625848 10.873237 46 H 7.289254 6.552387 2.671271 8.554105 7.922544 47 H 11.249152 11.154621 4.655520 12.615053 12.532639 48 H 9.710419 8.759422 4.630189 10.945426 10.094109 21 22 23 24 25 21 C 0.000000 22 C 6.879720 0.000000 23 C 4.794255 8.841030 0.000000 24 C 7.831696 2.538569 9.780704 0.000000 25 C 2.090241 7.712174 5.337699 8.008314 0.000000 26 C 8.956326 3.033327 11.088180 1.400292 9.210053 27 C 7.899135 3.763343 9.717087 1.400087 7.713795 28 C 9.984866 4.413438 12.185818 2.421515 10.026703 29 C 9.045103 4.946597 10.946912 2.421522 8.666648 30 C 10.026033 5.209405 12.123477 2.794359 9.781414 31 C 11.257021 6.620919 13.394931 4.229803 10.860573 32 H 4.832044 4.222210 4.842540 5.693605 5.970140 33 H 3.240699 3.837321 6.111861 4.603684 3.883705 34 H 2.645462 4.506829 5.150957 5.941791 4.135717 35 H 6.340952 4.877893 5.741587 4.913143 6.511712 36 H 6.021093 5.792352 4.342326 6.410439 6.494739 37 H 6.910492 4.659012 5.957930 5.393331 7.551697 38 H 3.707477 5.653478 5.091710 5.580996 3.188968 39 H 4.605845 7.257927 3.369882 7.385674 4.197509 40 H 4.711241 8.512580 2.161110 9.970312 6.014900 41 H 5.593940 9.417495 2.143793 9.809655 5.321465 42 H 1.080347 6.925071 4.875347 8.200769 3.149627 43 H 7.618094 1.079845 9.810923 2.943217 8.516109 44 H 3.134324 8.550971 5.900631 8.600388 1.080344 45 H 9.173162 2.746513 11.342642 2.161853 9.651668 46 H 7.210153 4.023736 8.801613 2.145956 6.906299 47 H 10.885113 5.077511 13.182005 3.404454 10.989005 48 H 9.312469 5.884867 11.087676 3.404658 8.695778 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720269 3.721136 2.454036 2.454727 1.435444 32 H 6.805049 6.145928 8.074121 7.524357 8.389760 33 H 5.744737 4.810744 6.817062 6.048042 6.948034 34 H 7.008029 6.345539 8.214021 7.654736 8.499839 35 H 6.208022 4.753231 7.158080 5.933535 7.041435 36 H 7.668596 6.415663 8.736035 7.653697 8.731076 37 H 6.494415 5.650565 7.607822 6.897193 7.785075 38 H 6.940078 5.166876 7.779488 6.241428 7.477365 39 H 8.778624 6.965433 9.658683 8.037777 9.330828 40 H 11.148108 10.201868 12.377762 11.529016 12.553623 41 H 11.191359 9.445580 12.119488 10.520479 11.815850 42 H 9.257202 8.434548 10.368256 9.638441 10.542355 43 H 2.931358 4.299561 4.260161 5.300623 5.284879 44 H 9.805601 8.155531 10.514843 8.989056 10.142735 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261785 3.316124 0.000000 34 H 9.863797 2.595876 1.778730 0.000000 35 H 8.290704 3.058536 4.274444 4.726638 0.000000 36 H 10.018342 2.494292 4.741464 4.533667 1.776111 37 H 9.103959 2.475914 4.896143 4.856740 1.774527 38 H 8.643494 4.034869 2.566635 3.477956 3.475486 39 H 10.481065 4.297685 4.508463 4.620044 3.511440 40 H 13.912682 4.513630 6.141316 4.679872 6.473331 41 H 12.961100 5.788885 6.573284 6.162817 5.545000 42 H 11.821783 4.754462 3.634866 2.541872 6.739238 43 H 6.625178 5.158061 4.668440 5.281207 5.936032 44 H 11.126490 6.907393 4.773585 5.187333 7.119398 45 H 4.584070 6.830948 6.002416 7.062394 6.641874 46 H 4.598855 5.583464 4.264849 5.810409 3.948634 47 H 2.674810 8.949366 7.732863 9.072819 8.159143 48 H 2.675666 8.055519 6.498107 8.157977 6.177710 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975369 4.812362 0.000000 39 H 3.135357 4.678220 2.401712 0.000000 40 H 4.986879 6.192081 6.023745 4.948128 0.000000 41 H 4.510855 6.278305 4.741084 2.495395 4.297308 42 H 6.247470 7.042230 4.523977 5.261197 4.306508 43 H 6.831428 5.626117 6.641810 8.315982 9.351586 44 H 7.182068 8.308154 3.713297 4.573600 6.813153 45 H 7.950711 6.658886 7.493762 9.290992 11.199999 46 H 5.620671 5.092300 4.207829 5.937773 9.433597 47 H 9.705389 8.495301 8.826144 10.719879 13.288435 48 H 7.922165 7.343306 6.295860 8.002687 11.857139 41 42 43 44 45 41 H 0.000000 42 H 6.049608 0.000000 43 H 10.460685 7.595449 0.000000 44 H 5.553257 4.165320 9.357849 0.000000 45 H 11.635336 9.351939 2.297299 10.328816 0.000000 46 H 8.421682 7.814632 4.764764 7.318373 4.294074 47 H 13.172888 11.221996 4.718012 11.487161 2.455935 48 H 10.455783 9.999578 6.316589 8.894935 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833376 0.0627950 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6007901420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5586512486 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1626 979. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000309 -0.000002782 -0.000001868 2 9 0.000000284 -0.000001915 -0.000000369 3 9 -0.000000203 0.000001547 0.000000169 4 8 -0.000000195 0.000001330 0.000000460 5 7 0.000000278 -0.000000676 0.000002346 6 7 0.000000036 -0.000000346 -0.000001184 7 7 -0.000000192 0.000000493 0.000003453 8 7 -0.000000005 -0.000000555 0.000004415 9 7 -0.000000244 0.000001667 -0.000000185 10 6 0.000000030 0.000000162 0.000000163 11 6 0.000000121 -0.000000350 -0.000001446 12 6 0.000000155 -0.000001041 0.000001190 13 6 0.000000038 0.000000529 0.000000066 14 6 -0.000000155 0.000000940 -0.000002538 15 6 0.000000116 -0.000001028 -0.000001535 16 6 0.000000024 -0.000000550 -0.000000020 17 6 -0.000000396 0.000001943 0.000000232 18 6 0.000000243 -0.000001160 -0.000001440 19 6 -0.000000089 -0.000000217 -0.000000244 20 6 -0.000000379 0.000002271 0.000000470 21 6 0.000000232 -0.000001524 0.000003397 22 6 0.000000400 -0.000002612 -0.000001766 23 6 -0.000000059 0.000001232 0.000000124 24 6 0.000000031 -0.000000610 -0.000001123 25 6 0.000000238 0.000000337 0.000004484 26 6 0.000000117 -0.000001321 -0.000001530 27 6 -0.000000112 0.000000713 -0.000000474 28 6 0.000000093 -0.000000768 -0.000001214 29 6 -0.000000213 0.000001322 -0.000000315 30 6 -0.000000091 0.000000570 -0.000000626 31 6 -0.000000167 0.000001205 -0.000000373 32 1 0.000000138 -0.000001157 -0.000001815 33 1 0.000000168 -0.000001227 0.000001310 34 1 0.000000303 -0.000002134 0.000000846 35 1 -0.000000277 0.000001775 -0.000002225 36 1 -0.000000251 0.000001407 -0.000002553 37 1 -0.000000119 0.000000581 -0.000003640 38 1 -0.000000214 0.000001499 0.000001537 39 1 -0.000000371 0.000002757 0.000000561 40 1 0.000000169 -0.000001045 -0.000000313 41 1 -0.000000465 0.000003390 0.000000630 42 1 0.000000311 -0.000002411 0.000003012 43 1 0.000000511 -0.000003527 -0.000001775 44 1 -0.000000153 0.000001318 0.000005298 45 1 0.000000340 -0.000002422 -0.000001941 46 1 -0.000000187 0.000001358 -0.000000296 47 1 0.000000190 -0.000001379 -0.000001504 48 1 -0.000000339 0.000002416 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005298 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000067 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 37 DE= -7.73D-12 DEPred=-7.55D-12 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00132 0.00271 0.00303 0.00527 0.00651 Eigenvalues --- 0.00844 0.00972 0.01251 0.01468 0.01523 Eigenvalues --- 0.01702 0.01822 0.01927 0.02084 0.02101 Eigenvalues --- 0.02153 0.02161 0.02172 0.02194 0.02205 Eigenvalues --- 0.02211 0.02215 0.02216 0.02247 0.02256 Eigenvalues --- 0.02261 0.02279 0.02288 0.02319 0.02483 Eigenvalues --- 0.02509 0.02576 0.02707 0.02902 0.03890 Eigenvalues --- 0.04928 0.05190 0.05336 0.05591 0.05619 Eigenvalues --- 0.05690 0.05859 0.06315 0.06472 0.06847 Eigenvalues --- 0.07651 0.08268 0.08413 0.09297 0.12471 Eigenvalues --- 0.14466 0.15217 0.15771 0.15899 0.15964 Eigenvalues --- 0.16000 0.16003 0.16005 0.16007 0.16010 Eigenvalues --- 0.16021 0.16068 0.16126 0.16335 0.17078 Eigenvalues --- 0.17594 0.19093 0.19716 0.21956 0.22078 Eigenvalues --- 0.22720 0.22899 0.23338 0.23988 0.24093 Eigenvalues --- 0.24188 0.24778 0.24883 0.24989 0.25211 Eigenvalues --- 0.25289 0.25588 0.25896 0.26528 0.27376 Eigenvalues --- 0.28319 0.28920 0.29583 0.30803 0.31759 Eigenvalues --- 0.32486 0.32932 0.33124 0.34509 0.34559 Eigenvalues --- 0.34614 0.34692 0.34868 0.35052 0.35136 Eigenvalues --- 0.35479 0.35489 0.35532 0.35587 0.35652 Eigenvalues --- 0.35721 0.35734 0.35996 0.36061 0.36193 Eigenvalues --- 0.36334 0.40100 0.41933 0.42106 0.42599 Eigenvalues --- 0.43116 0.43599 0.44479 0.45816 0.46382 Eigenvalues --- 0.46790 0.46996 0.47362 0.47758 0.47883 Eigenvalues --- 0.48283 0.49157 0.49648 0.49918 0.51808 Eigenvalues --- 0.52545 0.53646 0.54908 0.56289 0.61036 Eigenvalues --- 0.64995 0.66023 1.28288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.18161906D-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: 0.47077 0.52923 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 0.00000 3.29908 R2 3.24297 0.00000 -0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 0.00000 -0.00000 2.65693 R6 1.83757 0.00000 -0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 -0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 -0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 -0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 -0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 -0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 -0.00000 0.00000 0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 -0.00000 0.00000 0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 0.00000 -0.00000 0.00000 2.04548 R36 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 -0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 -0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 0.00000 -0.00000 0.00000 0.00000 2.61830 R44 2.04917 0.00000 -0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 -0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 -0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 0.00000 -0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 0.00000 -0.00000 0.00000 -0.00000 2.04862 R51 2.71260 0.00000 -0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 -0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 0.00000 0.00000 0.00000 1.87569 A3 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 0.00000 -0.00000 0.00000 -0.00000 1.91070 A5 2.26821 -0.00000 -0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 0.00000 0.00000 -0.00000 0.00000 1.87538 A10 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 -0.00000 -0.00000 0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 -0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 -0.00000 -0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 -0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 -0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 -0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87472 0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 -0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 0.00000 -0.00000 0.00000 0.00000 1.89912 A25 1.94837 -0.00000 -0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 0.00000 -0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 0.00000 0.00000 -0.00000 0.00000 2.14558 A28 2.10632 -0.00000 -0.00000 0.00000 0.00000 2.10632 A29 2.03128 -0.00000 -0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 -0.00000 -0.00000 0.00000 0.00000 1.92431 A31 1.92868 0.00000 0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 0.00000 -0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 -0.00000 -0.00000 0.00000 0.00000 1.90060 A34 1.89820 -0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.210753D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708858 2.595367 2 9 0 -3.549904 -0.981890 1.771353 3 9 0 -6.992969 -0.952896 -1.393297 4 8 0 -0.814893 0.231219 -1.270352 5 7 0 -2.111742 2.017691 0.699459 6 7 0 1.553710 -1.055944 0.250850 7 7 0 -1.844005 2.724656 -0.422987 8 7 0 -3.651491 3.571087 0.627015 9 7 0 8.626140 1.001678 -1.667511 10 6 0 -1.512633 -0.224607 -0.138019 11 6 0 -0.879753 -1.584669 0.284824 12 6 0 -1.359989 0.815567 0.999508 13 6 0 -2.998398 -0.432613 -0.467550 14 6 0 -0.817416 -2.562676 -0.892882 15 6 0 0.487351 -1.413730 0.896256 16 6 0 -3.943223 -0.796323 0.490253 17 6 0 -3.470648 -0.255230 -1.767949 18 6 0 2.655987 -0.987356 1.076715 19 6 0 -5.286857 -0.977094 0.213064 20 6 0 -4.810281 -0.426537 -2.099277 21 6 0 -3.195513 2.528505 1.301685 22 6 0 2.413458 -1.305252 2.384419 23 6 0 -5.696576 -0.784502 -1.096962 24 6 0 3.950461 -0.574593 0.500781 25 6 0 -2.794235 3.643734 -0.420044 26 6 0 5.148901 -0.723907 1.209488 27 6 0 3.985180 -0.018254 -0.783558 28 6 0 6.353258 -0.318213 0.657525 29 6 0 5.184400 0.388915 -1.346600 30 6 0 6.374180 0.241634 -0.625187 31 6 0 7.619630 0.661781 -1.202101 32 1 0 -1.533288 -2.001976 1.055949 33 1 0 -0.304806 1.077921 1.097358 34 1 0 -1.724123 0.427679 1.949769 35 1 0 -0.155891 -2.177004 -1.669264 36 1 0 -1.812394 -2.713192 -1.318449 37 1 0 -0.436360 -3.529159 -0.554830 38 1 0 -1.006735 1.179354 -1.369345 39 1 0 -2.756409 0.018078 -2.534804 40 1 0 -5.984389 -1.255977 0.992361 41 1 0 -5.164691 -0.286438 -3.113116 42 1 0 -3.603731 2.118354 2.213981 43 1 0 3.097931 -1.312010 3.219592 44 1 0 -2.863469 4.390525 -1.197638 45 1 0 5.150320 -1.171821 2.197032 46 1 0 3.058073 0.092194 -1.333385 47 1 0 7.277065 -0.438471 1.211755 48 1 0 5.203477 0.821435 -2.340478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446700 0.000000 3 F 8.750552 4.676596 0.000000 4 O 4.602658 4.266602 6.291731 0.000000 5 N 5.071700 3.494962 6.085261 2.958624 0.000000 6 N 2.560235 5.325813 8.703997 3.095339 4.804583 7 N 5.961673 4.632894 6.401385 2.827424 1.353280 8 N 7.155672 4.695682 5.976083 4.775040 2.188404 9 N 9.349484 12.806888 15.743321 9.480741 11.042506 10 C 3.851518 2.893036 5.669235 1.405986 2.467428 11 C 2.835343 3.114935 6.370765 2.391699 3.829715 12 C 3.661846 2.936380 6.370514 2.406420 1.449229 13 C 5.012728 2.370349 4.133316 2.419268 2.855181 14 C 3.921940 4.130802 6.401505 2.819280 5.019023 15 C 1.745798 4.153518 7.836428 3.015939 4.309137 16 C 5.232021 1.352905 3.587928 3.733902 3.364041 17 C 6.248240 3.613997 3.610243 2.745409 3.619516 18 C 2.534929 6.244649 9.960146 4.363560 5.648351 19 C 6.539253 2.333515 2.343459 4.864052 4.391659 20 C 7.395920 4.108375 2.353634 4.133145 4.592307 21 C 5.938529 3.559362 5.814100 4.190496 1.340958 22 C 1.716103 6.003507 10.142789 5.112762 5.861610 23 C 7.494044 3.588090 1.340451 4.989247 4.891876 24 C 3.982463 7.618118 11.112575 5.147314 6.596189 25 C 7.097014 5.173940 6.301238 4.035602 2.088803 26 C 4.707763 8.720749 12.419820 6.529066 7.777752 27 C 4.968326 8.014591 11.034723 4.831139 6.596732 28 C 6.081624 9.987678 13.517784 7.443183 8.781483 29 C 6.286887 9.374903 12.251162 6.001849 7.750675 30 C 6.760764 10.282406 13.442380 7.217971 8.770401 31 C 8.192102 11.674827 14.702782 8.445781 10.007698 32 H 2.776650 2.370468 6.075153 3.303774 4.076692 33 H 3.337905 3.902276 7.420183 2.565763 2.075213 34 H 3.338700 2.313482 6.390839 3.351786 2.059529 35 H 4.386690 4.978501 6.951276 2.528429 5.199199 36 H 4.789376 3.945026 5.471984 3.109161 5.151973 37 H 3.829602 4.646920 7.094313 3.846518 5.928549 38 H 5.213264 4.582867 6.354689 0.972400 2.490743 39 H 6.454321 4.491387 4.493804 2.326747 3.856748 40 H 6.945968 2.570733 2.607768 5.835693 5.079380 41 H 8.348581 5.191265 2.597027 4.752314 5.400485 42 H 5.815963 3.132145 5.825115 4.845562 2.128366 43 H 2.453219 6.811761 11.101081 6.152345 6.676727 44 H 8.044303 6.176483 6.755976 4.637001 3.129602 45 H 4.442048 8.712702 12.664828 7.040954 8.071756 46 H 4.895422 7.379595 10.105407 3.875973 5.879369 47 H 6.783431 10.855032 14.514985 8.490531 9.718275 48 H 7.107697 9.837724 12.361177 6.141197 8.011533 6 7 8 9 10 6 N 0.000000 7 N 5.127520 0.000000 8 N 6.974599 2.255207 0.000000 9 N 7.611386 10.683699 12.751743 0.000000 10 C 3.200749 2.981470 4.423492 10.326560 0.000000 11 C 2.490471 4.472254 5.863569 10.043048 1.558557 12 C 3.542976 2.429482 3.603141 10.337814 1.548945 13 C 4.650411 3.361987 4.201692 11.773996 1.536020 14 C 3.033250 5.406530 6.925685 10.123509 2.553373 15 C 1.296797 4.929692 6.484667 8.868314 2.546306 16 C 5.508265 4.199765 4.379279 12.879350 2.574754 17 C 5.473651 3.651658 4.517660 12.162327 2.547829 18 C 1.379048 6.023127 7.795249 6.865112 4.408486 19 C 6.841125 5.095168 4.850951 14.178279 3.864487 20 C 6.813195 4.640987 4.975587 13.519010 3.842108 21 C 6.042156 2.199896 1.322903 12.284088 3.533336 22 C 2.313749 6.499821 7.978142 7.767720 4.790060 23 C 7.379493 5.254592 5.111323 14.444936 4.328791 24 C 2.457353 6.731584 8.659808 5.389629 5.511438 25 C 6.437523 1.321987 1.355175 11.788198 4.084863 26 C 3.735590 7.966071 9.809849 4.831766 6.814771 27 C 2.838811 6.452361 8.555223 4.833234 5.539427 28 C 4.872915 8.810317 10.734179 3.509116 7.906573 29 C 4.221537 7.463727 9.596580 3.510561 6.832812 30 C 5.068341 8.587482 10.638014 2.595271 7.915588 31 C 6.469702 9.717142 11.783374 1.159827 9.236676 32 H 3.327569 4.962342 5.977440 10.938609 2.141267 33 H 2.953648 2.718882 4.199691 9.349444 2.163696 34 H 3.978900 3.304609 3.917325 10.979168 2.197513 35 H 2.804701 5.331904 7.108633 9.339598 2.827952 36 H 4.066918 5.511175 6.830760 11.085355 2.770619 37 H 3.275101 6.411633 7.883357 10.192912 3.500308 38 H 3.765297 1.996140 4.086634 9.639126 1.934735 39 H 5.243140 3.552157 4.839643 11.457840 2.711172 40 H 7.577123 5.915356 5.373680 15.021302 4.726319 41 H 7.552835 5.227852 5.582012 13.926092 4.710898 42 H 6.366259 3.227668 2.152016 12.879546 3.923527 43 H 3.356132 7.347502 8.724723 7.732918 5.806315 44 H 7.160559 2.101074 2.149841 11.988168 4.924123 45 H 4.091046 8.424227 10.120870 5.633837 7.123525 46 H 2.468022 5.638177 7.807952 5.651741 4.735041 47 H 5.836215 9.791407 11.655548 3.490588 8.895302 48 H 4.853899 7.547583 9.735351 3.492850 7.145009 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909994 3.078109 0.000000 15 C 1.507329 2.897083 3.869497 2.494696 0.000000 16 C 3.169943 3.087172 1.393689 3.847562 4.491772 17 C 3.562867 3.641470 1.394819 3.623491 4.909772 18 C 3.672238 4.402789 5.887662 4.292491 2.217508 19 C 4.449366 4.387758 2.448824 4.869608 5.830855 20 C 4.740702 4.801022 2.438337 4.686304 6.165441 21 C 4.828556 2.528758 3.455035 6.032545 5.410091 22 C 3.915560 4.544750 6.179273 4.770782 2.436449 23 C 5.074582 5.075568 2.792875 5.197090 6.527618 24 C 4.939419 5.512000 7.017440 5.350460 3.585204 25 C 5.612333 3.474294 4.081733 6.530767 6.170850 26 C 6.159592 6.691765 8.323208 6.587714 4.722713 27 C 5.221366 5.696087 7.002993 5.436080 4.123583 28 C 7.352501 7.803627 9.419785 7.672024 5.972104 29 C 6.582593 6.965291 8.270781 6.703696 5.508376 30 C 7.535452 7.923787 9.398121 7.723656 6.301570 31 C 8.916109 9.246853 10.699522 9.037505 7.718825 32 H 1.093566 2.823432 2.632583 2.150535 2.110573 33 H 2.842562 1.091703 3.462093 4.180642 2.622266 34 H 2.744913 1.089057 2.864840 4.224335 3.064522 35 H 2.166401 4.186607 3.544977 1.090471 2.752860 36 H 2.171144 4.246144 2.707707 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726524 38 H 3.223696 2.422518 2.716319 3.776989 3.753575 39 H 3.747123 3.882955 2.129605 3.621587 4.933987 40 H 5.163909 5.067192 3.424239 5.653248 6.474376 41 H 5.620684 5.709978 3.422457 5.386046 7.020785 42 H 4.985387 2.864713 3.750263 6.271219 5.563180 43 H 4.950675 5.415571 7.178690 5.814341 3.496193 44 H 6.468057 4.457379 4.879948 7.254392 7.021521 45 H 6.339461 6.911432 8.605116 6.862647 4.847042 46 H 4.575690 5.048260 6.140516 4.718241 3.721253 47 H 8.288947 8.730197 10.411783 8.629158 6.866650 48 H 7.048917 7.364416 8.505953 7.056833 6.141194 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627971 6.794393 0.000000 19 C 1.383786 2.782825 7.989666 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503138 4.153015 6.830223 4.224694 4.786052 22 C 6.652388 7.277871 1.367467 8.007329 8.547401 23 C 2.365087 2.384347 8.633152 1.386048 1.385025 24 C 7.896805 7.766723 1.475716 9.250558 9.139629 25 C 4.675781 4.180467 7.306997 5.288293 4.842662 26 C 9.120815 9.131342 2.510310 10.486277 10.498650 27 C 8.067687 7.524264 2.483250 9.374609 8.902693 28 C 10.308933 10.119092 3.780647 11.667217 11.499404 29 C 9.385751 8.689206 3.762905 10.674537 10.056099 30 C 10.429303 9.923377 4.269877 11.754477 11.300954 31 C 11.776659 11.142502 5.705297 13.086864 12.509678 32 H 2.753433 3.844331 4.310442 3.981220 4.814160 33 H 4.137566 4.473235 3.609998 5.461309 5.725485 34 H 2.924513 4.163909 4.685073 4.205069 5.162250 35 H 4.573148 3.832828 4.106375 5.595512 4.991231 36 H 3.389134 2.998906 5.355534 4.175100 3.850430 37 H 4.567130 4.625708 4.322651 5.534439 5.580570 38 H 3.998046 2.878851 4.908500 5.047150 4.192690 39 H 3.350037 1.083006 6.583920 3.865787 2.146102 40 H 2.151686 3.865191 8.644962 1.082420 3.409506 41 H 3.838781 2.163384 8.899942 3.399324 1.083099 42 H 3.403210 4.637604 7.079751 4.051960 5.151352 43 H 7.569219 8.314961 2.211931 8.913812 9.571533 44 H 5.560417 4.719847 8.034841 6.055924 5.273245 45 H 9.259947 9.533220 2.740590 10.625851 10.873237 46 H 7.289257 6.552385 2.671270 8.554106 7.922541 47 H 11.249155 11.154619 4.655520 12.615055 12.532637 48 H 9.710423 8.759420 4.630188 10.945427 10.094105 21 22 23 24 25 21 C 0.000000 22 C 6.879721 0.000000 23 C 4.794251 8.841031 0.000000 24 C 7.831706 2.538569 9.780704 0.000000 25 C 2.090241 7.712168 5.337704 8.008316 0.000000 26 C 8.956335 3.033327 11.088180 1.400292 9.210052 27 C 7.899150 3.763343 9.717086 1.400087 7.713804 28 C 9.984878 4.413438 12.185818 2.421515 10.026705 29 C 9.045121 4.946597 10.946911 2.421522 8.666659 30 C 10.026048 5.209405 12.123476 2.794359 9.781421 31 C 11.257039 6.620919 13.394929 4.229802 10.860582 32 H 4.832043 4.222211 4.842543 5.693605 5.970141 33 H 3.240700 3.837316 6.111861 4.603694 3.883705 34 H 2.645462 4.506833 5.150954 5.941802 4.135717 35 H 6.340951 4.877894 5.741583 4.913140 6.511713 36 H 6.021090 5.792353 4.342323 6.410437 6.494741 37 H 6.910490 4.659014 5.957929 5.393327 7.551697 38 H 3.707474 5.653470 5.091712 5.580994 3.188965 39 H 4.605834 7.257925 3.369882 7.385671 4.197503 40 H 4.711244 8.512584 2.161110 9.970315 6.014910 41 H 5.593929 9.417495 2.143793 9.809652 5.321462 42 H 1.080347 6.925077 4.875337 8.200783 3.149627 43 H 7.618095 1.079845 9.810925 2.943217 8.516101 44 H 3.134324 8.550962 5.900638 8.600387 1.080344 45 H 9.173167 2.746513 11.342643 2.161853 9.651663 46 H 7.210170 4.023736 8.801612 2.145956 6.906311 47 H 10.885124 5.077511 13.182005 3.404454 10.989005 48 H 9.312490 5.884867 11.087674 3.404658 8.695794 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805049 6.145928 8.074120 7.524356 8.389759 33 H 5.744743 4.810761 6.817071 6.048061 6.948049 34 H 7.008040 6.345555 8.214033 7.654753 8.499854 35 H 6.208020 4.753224 7.158077 5.933528 7.041429 36 H 7.668595 6.415658 8.736033 7.653691 8.731071 37 H 6.494412 5.650556 7.607818 6.897183 7.785068 38 H 6.940074 5.166878 7.779486 6.241431 7.477365 39 H 8.778621 6.965429 9.658680 8.037773 9.330823 40 H 11.148112 10.201870 12.377765 11.529018 12.553626 41 H 11.191356 9.445576 12.119484 10.520473 11.815845 42 H 9.257215 8.434566 10.368272 9.638462 10.542375 43 H 2.931358 4.299561 4.260162 5.300624 5.284879 44 H 9.805597 8.155537 10.514842 8.989064 10.142739 45 H 1.084376 3.401791 2.132086 3.872258 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394177 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261802 3.316120 0.000000 34 H 9.863813 2.595873 1.778730 0.000000 35 H 8.290697 3.058536 4.274448 4.726640 0.000000 36 H 10.018336 2.494292 4.741465 4.533665 1.776111 37 H 9.103950 2.475914 4.896143 4.856739 1.774528 38 H 8.643496 4.034868 2.566635 3.477955 3.475489 39 H 10.481061 4.297691 4.508462 4.620041 3.511444 40 H 13.912685 4.513630 6.141317 4.679872 6.473325 41 H 12.961094 5.788891 6.573283 6.162814 5.545000 42 H 11.821805 4.754460 3.634867 2.541873 6.739235 43 H 6.625178 5.158062 4.668433 5.281210 5.936033 44 H 11.126496 6.907394 4.773584 5.187333 7.119399 45 H 4.584069 6.830948 6.002417 7.062401 6.641875 46 H 4.598855 5.583463 4.264870 5.810426 3.948625 47 H 2.674810 8.949366 7.732870 9.072831 8.159142 48 H 2.675666 8.055518 6.498129 8.157996 6.177701 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975373 4.812364 0.000000 39 H 3.135366 4.678227 2.401711 0.000000 40 H 4.986870 6.192074 6.023748 4.948128 0.000000 41 H 4.510860 6.278310 4.741084 2.495395 4.297308 42 H 6.247463 7.042227 4.523973 5.261186 4.306506 43 H 6.831429 5.626120 6.641801 8.315979 9.351591 44 H 7.182072 8.308155 3.713296 4.573595 6.813166 45 H 7.950712 6.658887 7.493756 9.290990 11.200003 46 H 5.620664 5.092289 4.207835 5.937769 9.433599 47 H 9.705387 8.495298 8.826141 10.719876 13.288439 48 H 7.922157 7.343294 6.295866 8.002682 11.857142 41 42 43 44 45 41 H 0.000000 42 H 6.049594 0.000000 43 H 10.460684 7.595455 0.000000 44 H 5.553257 4.165320 9.357837 0.000000 45 H 11.635335 9.351949 2.297299 10.328808 0.000000 46 H 8.421677 7.814651 4.764765 7.318383 4.294074 47 H 13.172885 11.222011 4.718012 11.487158 2.455935 48 H 10.455776 9.999601 6.316589 8.894948 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833376 0.0627950 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6006423597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5585034678 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.51D-15 for 1295 818. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000426 -0.000002856 -0.000001874 2 9 0.000000264 -0.000001873 -0.000000387 3 9 -0.000000273 0.000001552 0.000000159 4 8 -0.000000187 0.000001343 0.000000504 5 7 0.000000012 -0.000000740 0.000002648 6 7 -0.000000043 -0.000000295 -0.000001269 7 7 -0.000000085 0.000000319 0.000003234 8 7 0.000000269 -0.000000708 0.000004562 9 7 -0.000000269 0.000001714 -0.000000144 10 6 -0.000000058 0.000000110 0.000000104 11 6 0.000000028 -0.000000301 -0.000001518 12 6 0.000000193 -0.000001118 0.000001171 13 6 -0.000000127 0.000000503 0.000000106 14 6 -0.000000184 0.000000990 -0.000002539 15 6 0.000000149 -0.000000969 -0.000001502 16 6 0.000000149 -0.000000487 -0.000000211 17 6 -0.000000191 0.000001892 0.000000441 18 6 0.000000152 -0.000001220 -0.000001329 19 6 -0.000000005 -0.000000163 -0.000000132 20 6 -0.000000316 0.000002260 0.000000359 21 6 0.000000307 -0.000001332 0.000003369 22 6 0.000000376 -0.000002659 -0.000001664 23 6 -0.000000162 0.000001213 0.000000199 24 6 0.000000100 -0.000000642 -0.000001160 25 6 -0.000000093 0.000000510 0.000004465 26 6 0.000000231 -0.000001414 -0.000001519 27 6 -0.000000106 0.000000833 -0.000000565 28 6 0.000000076 -0.000000781 -0.000001375 29 6 -0.000000103 0.000001395 -0.000000205 30 6 -0.000000043 0.000000616 -0.000000645 31 6 -0.000000258 0.000001134 -0.000000350 32 1 0.000000167 -0.000001188 -0.000001814 33 1 0.000000213 -0.000001185 0.000001321 34 1 0.000000306 -0.000002075 0.000000804 35 1 -0.000000285 0.000001767 -0.000002213 36 1 -0.000000232 0.000001411 -0.000002546 37 1 -0.000000106 0.000000568 -0.000003650 38 1 -0.000000185 0.000001462 0.000001513 39 1 -0.000000409 0.000002695 0.000000536 40 1 0.000000151 -0.000001011 -0.000000314 41 1 -0.000000486 0.000003368 0.000000583 42 1 0.000000392 -0.000002338 0.000002927 43 1 0.000000491 -0.000003535 -0.000001809 44 1 -0.000000161 0.000001276 0.000005267 45 1 0.000000334 -0.000002490 -0.000001952 46 1 -0.000000226 0.000001402 -0.000000278 47 1 0.000000177 -0.000001431 -0.000001512 48 1 -0.000000368 0.000002478 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005267 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000086 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 38 DE= -1.36D-12 DEPred=-1.21D-11 R= 1.13D-01 Trust test= 1.13D-01 RLast= 2.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00127 0.00287 0.00307 0.00410 0.00620 Eigenvalues --- 0.00776 0.01003 0.01152 0.01449 0.01514 Eigenvalues --- 0.01767 0.01871 0.01927 0.02093 0.02100 Eigenvalues --- 0.02150 0.02158 0.02177 0.02197 0.02205 Eigenvalues --- 0.02214 0.02215 0.02218 0.02245 0.02250 Eigenvalues --- 0.02265 0.02277 0.02287 0.02321 0.02465 Eigenvalues --- 0.02509 0.02579 0.02782 0.02954 0.03891 Eigenvalues --- 0.04942 0.05122 0.05323 0.05525 0.05620 Eigenvalues --- 0.05696 0.05954 0.06335 0.06469 0.07047 Eigenvalues --- 0.07638 0.08254 0.08361 0.09305 0.12358 Eigenvalues --- 0.14714 0.14886 0.15614 0.15929 0.15974 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16012 Eigenvalues --- 0.16023 0.16062 0.16131 0.16302 0.17142 Eigenvalues --- 0.17602 0.19183 0.20447 0.21980 0.22082 Eigenvalues --- 0.22711 0.23015 0.23333 0.23993 0.24067 Eigenvalues --- 0.24213 0.24770 0.24910 0.24978 0.25140 Eigenvalues --- 0.25276 0.25598 0.25896 0.26512 0.27101 Eigenvalues --- 0.28255 0.28729 0.29607 0.30788 0.31721 Eigenvalues --- 0.32242 0.32730 0.33081 0.34512 0.34555 Eigenvalues --- 0.34616 0.34695 0.34867 0.35011 0.35024 Eigenvalues --- 0.35475 0.35488 0.35527 0.35576 0.35648 Eigenvalues --- 0.35707 0.35750 0.35983 0.36055 0.36151 Eigenvalues --- 0.36309 0.39825 0.41961 0.42110 0.42598 Eigenvalues --- 0.43130 0.43545 0.44595 0.45860 0.46311 Eigenvalues --- 0.46836 0.46982 0.47419 0.47743 0.47821 Eigenvalues --- 0.48307 0.48966 0.49813 0.49960 0.51958 Eigenvalues --- 0.52535 0.53683 0.54878 0.56272 0.60747 Eigenvalues --- 0.64843 0.65132 1.28205 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.94045770D-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: 0.49063 0.50937 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 0.00000 -0.00000 3.24297 R3 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.778822D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758882 -1.708873 2.595362 2 9 0 -3.549901 -0.981874 1.771358 3 9 0 -6.992974 -0.952890 -1.393284 4 8 0 -0.814894 0.231211 -1.270361 5 7 0 -2.111733 2.017690 0.699452 6 7 0 1.553708 -1.055948 0.250848 7 7 0 -1.844006 2.724649 -0.423000 8 7 0 -3.651476 3.571092 0.627020 9 7 0 8.626136 1.001701 -1.667495 10 6 0 -1.512632 -0.224610 -0.138025 11 6 0 -0.879755 -1.584673 0.284818 12 6 0 -1.359980 0.815566 0.999499 13 6 0 -2.998399 -0.432613 -0.467551 14 6 0 -0.817419 -2.562680 -0.892888 15 6 0 0.487349 -1.413738 0.896252 16 6 0 -3.943223 -0.796314 0.490258 17 6 0 -3.470651 -0.255238 -1.767949 18 6 0 2.655985 -0.987363 1.076714 19 6 0 -5.286857 -0.977082 0.213073 20 6 0 -4.810285 -0.426544 -2.099273 21 6 0 -3.195495 2.528512 1.301689 22 6 0 2.413456 -1.305265 2.384415 23 6 0 -5.696579 -0.784498 -1.096953 24 6 0 3.950459 -0.574595 0.500782 25 6 0 -2.794232 3.643732 -0.420049 26 6 0 5.148898 -0.723908 1.209490 27 6 0 3.985178 -0.018251 -0.783554 28 6 0 6.353255 -0.318208 0.657530 29 6 0 5.184397 0.388923 -1.346594 30 6 0 6.374177 0.241644 -0.625179 31 6 0 7.619626 0.661798 -1.202089 32 1 0 -1.533291 -2.001979 1.055943 33 1 0 -0.304796 1.077918 1.097343 34 1 0 -1.724110 0.427681 1.949763 35 1 0 -0.155893 -2.177009 -1.669269 36 1 0 -1.812397 -2.713195 -1.318456 37 1 0 -0.436365 -3.529164 -0.554836 38 1 0 -1.006739 1.179345 -1.369358 39 1 0 -2.756413 0.018061 -2.534808 40 1 0 -5.984389 -1.255957 0.992374 41 1 0 -5.164697 -0.286451 -3.113113 42 1 0 -3.603705 2.118366 2.213991 43 1 0 3.097929 -1.312027 3.219589 44 1 0 -2.863472 4.390519 -1.197646 45 1 0 5.150317 -1.171825 2.197033 46 1 0 3.058071 0.092196 -1.333383 47 1 0 7.277060 -0.438464 1.211762 48 1 0 5.203474 0.821448 -2.340470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446698 0.000000 3 F 8.750547 4.676596 0.000000 4 O 4.602664 4.266602 6.291730 0.000000 5 N 5.071704 3.494953 6.085261 2.958625 0.000000 6 N 2.560235 5.325811 8.703997 3.095340 4.804577 7 N 5.961682 4.632882 6.401376 2.827424 1.353280 8 N 7.155674 4.695671 5.976090 4.775045 2.188404 9 N 9.349484 12.806879 15.743323 9.480740 11.042487 10 C 3.851521 2.893036 5.669235 1.405986 2.467428 11 C 2.835343 3.114940 6.370764 2.391699 3.829715 12 C 3.661850 2.936377 6.370516 2.406419 1.449229 13 C 5.012727 2.370349 4.133316 2.419268 2.855181 14 C 3.921938 4.130812 6.401508 2.819277 5.019023 15 C 1.745798 4.153517 7.836427 3.015942 4.309136 16 C 5.232018 1.352905 3.587928 3.733902 3.364036 17 C 6.248239 3.613997 3.610243 2.745409 3.619521 18 C 2.534929 6.244644 9.960145 4.363563 5.648345 19 C 6.539250 2.333515 2.343459 4.864052 4.391655 20 C 7.395917 4.108375 2.353634 4.133145 4.592312 21 C 5.938529 3.559354 5.814111 4.190500 1.340958 22 C 1.716103 6.003502 10.142786 5.112768 5.861610 23 C 7.494040 3.588090 1.340451 4.989246 4.891876 24 C 3.982463 7.618112 11.112574 5.147316 6.596179 25 C 7.097021 5.173927 6.301234 4.035604 2.088803 26 C 4.707763 8.720742 12.419819 6.529068 7.777741 27 C 4.968326 8.014584 11.034724 4.831139 6.596718 28 C 6.081624 9.987670 13.517784 7.443184 8.781469 29 C 6.286887 9.374896 12.251164 6.001849 7.750658 30 C 6.760764 10.282398 13.442381 7.217971 8.770385 31 C 8.192101 11.674818 14.702784 8.445780 10.007680 32 H 2.776649 2.370474 6.075149 3.303774 4.076693 33 H 3.337915 3.902274 7.420184 2.565762 2.075214 34 H 3.338699 2.313479 6.390842 3.351786 2.059529 35 H 4.386689 4.978509 6.951282 2.528426 5.199198 36 H 4.789374 3.945040 5.471988 3.109156 5.151973 37 H 3.829598 4.646931 7.094315 3.846515 5.928549 38 H 5.213274 4.582863 6.354684 0.972400 2.490745 39 H 6.454320 4.491387 4.493804 2.326748 3.856756 40 H 6.945964 2.570733 2.607768 5.835693 5.079373 41 H 8.348578 5.191265 2.597027 4.752314 5.400491 42 H 5.815958 3.132141 5.825134 4.845567 2.128366 43 H 2.453219 6.811755 11.101076 6.152351 6.676727 44 H 8.044312 6.176469 6.755966 4.637003 3.129602 45 H 4.442047 8.712696 12.664826 7.040957 8.071748 46 H 4.895422 7.379589 10.105410 3.875972 5.879356 47 H 6.783431 10.855023 14.514985 8.490532 9.718261 48 H 7.107697 9.837717 12.361181 6.141195 8.011516 6 7 8 9 10 6 N 0.000000 7 N 5.127519 0.000000 8 N 6.974593 2.255207 0.000000 9 N 7.611386 10.683688 12.751719 0.000000 10 C 3.200747 2.981468 4.423495 10.326555 0.000000 11 C 2.490471 4.472253 5.863571 10.043048 1.558557 12 C 3.542968 2.429482 3.603141 10.337796 1.548945 13 C 4.650410 3.361980 4.201697 11.773994 1.536020 14 C 3.033252 5.406526 6.925689 10.123516 2.553373 15 C 1.296797 4.929694 6.484666 8.868315 2.546306 16 C 5.508264 4.199754 4.379276 12.879345 2.574754 17 C 5.473651 3.651656 4.517674 12.162329 2.547829 18 C 1.379048 6.023130 7.795242 6.865112 4.408485 19 C 6.841124 5.095157 4.850949 14.178276 3.864487 20 C 6.813195 4.640983 4.975601 13.519014 3.842108 21 C 6.042148 2.199896 1.322903 12.284062 3.533339 22 C 2.313749 6.499828 7.978139 7.767720 4.790061 23 C 7.379493 5.254583 5.111330 14.444937 4.328791 24 C 2.457353 6.731582 8.659796 5.389629 5.511435 25 C 6.437521 1.321987 1.355175 11.788183 4.084863 26 C 3.735590 7.966070 9.809836 4.831766 6.814768 27 C 2.838811 6.452355 8.555209 4.833234 5.539423 28 C 4.872915 8.810313 10.734162 3.509116 7.906569 29 C 4.221538 7.463719 9.596563 3.510561 6.832808 30 C 5.068342 8.587474 10.637996 2.595271 7.915583 31 C 6.469702 9.717133 11.783352 1.159827 9.236671 32 H 3.327569 4.962341 5.977442 10.938610 2.141267 33 H 2.953637 2.718884 4.199690 9.349422 2.163696 34 H 3.978889 3.304609 3.917324 10.979146 2.197513 35 H 2.804703 5.331901 7.108637 9.339605 2.827952 36 H 4.066920 5.511169 6.830765 11.085362 2.770619 37 H 3.275105 6.411631 7.883360 10.192923 3.500308 38 H 3.765301 1.996140 4.086639 9.639125 1.934735 39 H 5.243140 3.552160 4.839662 11.457845 2.711172 40 H 7.577122 5.915343 5.373674 15.021297 4.726319 41 H 7.552835 5.227851 5.582031 13.926099 4.710898 42 H 6.366247 3.227668 2.152016 12.879514 3.923532 43 H 3.356132 7.347512 8.724720 7.732917 5.806317 44 H 7.160560 2.101074 2.149841 11.988158 4.924123 45 H 4.091046 8.424229 10.120858 5.633836 7.123524 46 H 2.468022 5.638171 7.807940 5.651741 4.735037 47 H 5.836215 9.791404 11.655530 3.490588 8.895299 48 H 4.853900 7.547572 9.735332 3.492850 7.145004 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078111 0.000000 15 C 1.507330 2.897081 3.869496 2.494696 0.000000 16 C 3.169945 3.087171 1.393689 3.847569 4.491771 17 C 3.562863 3.641473 1.394819 3.623487 4.909771 18 C 3.672238 4.402782 5.887661 4.292492 2.217508 19 C 4.449367 4.387758 2.448824 4.869615 5.830854 20 C 4.740699 4.801024 2.438337 4.686301 6.165440 21 C 4.828558 2.528758 3.455042 6.032549 5.410088 22 C 3.915560 4.544748 6.179272 4.770782 2.436449 23 C 5.074581 5.075570 2.792875 5.197093 6.527616 24 C 4.939419 5.511989 7.017438 5.350464 3.585204 25 C 5.612333 3.474294 4.081731 6.530767 6.170852 26 C 6.159593 6.691753 8.323206 6.587717 4.722713 27 C 5.221366 5.696073 7.002992 5.436084 4.123583 28 C 7.352501 7.803613 9.419783 7.672028 5.972104 29 C 6.582593 6.965275 8.270779 6.703702 5.508376 30 C 7.535453 7.923771 9.398119 7.723662 6.301570 31 C 8.916109 9.246835 10.699520 9.037511 7.718825 32 H 1.093567 2.823435 2.632581 2.150535 2.110573 33 H 2.842563 1.091703 3.462093 4.180641 2.622266 34 H 2.744913 1.089057 2.864843 4.224336 3.064516 35 H 2.166401 4.186605 3.544980 1.090471 2.752860 36 H 2.171144 4.246145 2.707710 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223697 2.422519 2.716316 3.776986 3.753580 39 H 3.747119 3.882959 2.129605 3.621578 4.933986 40 H 5.163912 5.067190 3.424239 5.653257 6.474375 41 H 5.620680 5.709982 3.422457 5.386041 7.020784 42 H 4.985390 2.864712 3.750274 6.271226 5.563175 43 H 4.950675 5.415570 7.178689 5.814340 3.496193 44 H 6.468057 4.457379 4.879943 7.254391 7.021525 45 H 6.339461 6.911423 8.605115 6.862650 4.847043 46 H 4.575690 5.048245 6.140514 4.718245 3.721253 47 H 8.288948 8.730184 10.411781 8.629163 6.866651 48 H 7.048917 7.364398 8.505952 7.056839 6.141194 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627968 6.794393 0.000000 19 C 1.383786 2.782825 7.989663 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503139 4.153029 6.830213 4.224697 4.786068 22 C 6.652385 7.277870 1.367467 8.007325 8.547400 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896801 7.766724 1.475716 9.250556 9.139630 25 C 4.675772 4.180472 7.306996 5.288283 4.842665 26 C 9.120811 9.131342 2.510309 10.486273 10.498651 27 C 8.067683 7.524266 2.483250 9.374607 8.902696 28 C 10.308929 10.119093 3.780647 11.667213 11.499405 29 C 9.385748 8.689208 3.762905 10.674535 10.056102 30 C 10.429299 9.923379 4.269877 11.754475 11.300956 31 C 11.776655 11.142504 5.705297 13.086861 12.509681 32 H 2.753434 3.844325 4.310442 3.981219 4.814153 33 H 4.137565 4.473236 3.609991 5.461309 5.725486 34 H 2.924514 4.163913 4.685060 4.205071 5.162255 35 H 4.573155 3.832827 4.106377 5.595519 4.991233 36 H 3.389144 2.998900 5.355536 4.175110 3.850426 37 H 4.567137 4.625703 4.322654 5.534445 5.580566 38 H 3.998042 2.878848 4.908506 5.047146 4.192687 39 H 3.350037 1.083006 6.583921 3.865787 2.146102 40 H 2.151686 3.865191 8.644959 1.082420 3.409506 41 H 3.838781 2.163384 8.899943 3.399324 1.083099 42 H 3.403217 4.637623 7.079736 4.051971 5.151374 43 H 7.569215 8.314961 2.211931 8.913807 9.571532 44 H 5.560406 4.719848 8.034845 6.055911 5.273244 45 H 9.259943 9.533221 2.740590 10.625847 10.873237 46 H 7.289255 6.552387 2.671271 8.554105 7.922545 47 H 11.249150 11.154620 4.655520 12.615051 12.532638 48 H 9.710419 8.759422 4.630188 10.945426 10.094109 21 22 23 24 25 21 C 0.000000 22 C 6.879714 0.000000 23 C 4.794261 8.841029 0.000000 24 C 7.831690 2.538569 9.780703 0.000000 25 C 2.090241 7.712172 5.337699 8.008312 0.000000 26 C 8.956318 3.033326 11.088179 1.400292 9.210048 27 C 7.899133 3.763343 9.717087 1.400087 7.713796 28 C 9.984857 4.413438 12.185817 2.421515 10.026697 29 C 9.045100 4.946597 10.946912 2.421522 8.666648 30 C 10.026026 5.209405 12.123476 2.794359 9.781411 31 C 11.257015 6.620919 13.394930 4.229802 10.860569 32 H 4.832045 4.222211 4.842539 5.693606 5.970140 33 H 3.240698 3.837318 6.111862 4.603680 3.883706 34 H 2.645461 4.506825 5.150958 5.941786 4.135717 35 H 6.340955 4.877893 5.741589 4.913143 6.511713 36 H 6.021097 5.792352 4.342327 6.410440 6.494740 37 H 6.910494 4.659013 5.957930 5.393332 7.551698 38 H 3.707478 5.653480 5.091708 5.580997 3.188969 39 H 4.605852 7.257926 3.369882 7.385674 4.197514 40 H 4.711243 8.512579 2.161110 9.970312 6.014897 41 H 5.593948 9.417494 2.143793 9.809655 5.321469 42 H 1.080347 6.925064 4.875356 8.200762 3.149627 43 H 7.618088 1.079845 9.810922 2.943217 8.516107 44 H 3.134324 8.550970 5.900630 8.600387 1.080344 45 H 9.173151 2.746512 11.342641 2.161853 9.651661 46 H 7.210155 4.023736 8.801613 2.145956 6.906304 47 H 10.885102 5.077511 13.182004 3.404454 10.988997 48 H 9.312469 5.884867 11.087676 3.404658 8.695781 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805049 6.145928 8.074121 7.524356 8.389760 33 H 5.744730 4.810742 6.817055 6.048039 6.948029 34 H 7.008023 6.345537 8.214014 7.654733 8.499834 35 H 6.208024 4.753230 7.158082 5.933534 7.041435 36 H 7.668598 6.415662 8.736037 7.653696 8.731076 37 H 6.494418 5.650563 7.607826 6.897192 7.785077 38 H 6.940078 5.166879 7.779489 6.241430 7.477366 39 H 8.778623 6.965433 9.658683 8.037777 9.330827 40 H 11.148107 10.201868 12.377760 11.529015 12.553622 41 H 11.191358 9.445580 12.119487 10.520479 11.815850 42 H 9.257191 8.434545 10.368245 9.638437 10.542347 43 H 2.931357 4.299561 4.260161 5.300624 5.284879 44 H 9.805597 8.155534 10.514839 8.989058 10.142733 45 H 1.084376 3.401791 2.132086 3.872258 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394177 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261780 3.316124 0.000000 34 H 9.863792 2.595877 1.778730 0.000000 35 H 8.290704 3.058536 4.274443 4.726638 0.000000 36 H 10.018342 2.494292 4.741464 4.533668 1.776111 37 H 9.103960 2.475914 4.896142 4.856740 1.774527 38 H 8.643495 4.034869 2.566636 3.477957 3.475486 39 H 10.481065 4.297683 4.508464 4.620045 3.511438 40 H 13.912681 4.513631 6.141316 4.679873 6.473334 41 H 12.961100 5.788883 6.573285 6.162819 5.544999 42 H 11.821774 4.754464 3.634864 2.541871 6.739241 43 H 6.625177 5.158062 4.668437 5.281202 5.936032 44 H 11.126488 6.907393 4.773586 5.187332 7.119399 45 H 4.584069 6.830949 6.002409 7.062386 6.641878 46 H 4.598855 5.583463 4.264850 5.810409 3.948630 47 H 2.674810 8.949366 7.732855 9.072812 8.159146 48 H 2.675666 8.055518 6.498105 8.157976 6.177708 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975367 4.812362 0.000000 39 H 3.135353 4.678217 2.401711 0.000000 40 H 4.986882 6.192084 6.023743 4.948128 0.000000 41 H 4.510853 6.278303 4.741082 2.495395 4.297308 42 H 6.247475 7.042232 4.523978 5.261205 4.306514 43 H 6.831429 5.626119 6.641812 8.315981 9.351584 44 H 7.182068 8.308154 3.713298 4.573604 6.813149 45 H 7.950714 6.658892 7.493762 9.290992 11.199998 46 H 5.620668 5.092295 4.207834 5.937773 9.433597 47 H 9.705392 8.495306 8.826144 10.719879 13.288434 48 H 7.922163 7.343303 6.295863 8.002687 11.857139 41 42 43 44 45 41 H 0.000000 42 H 6.049618 0.000000 43 H 10.460684 7.595440 0.000000 44 H 5.553260 4.165320 9.357847 0.000000 45 H 11.635336 9.351927 2.297297 10.328810 0.000000 46 H 8.421682 7.814633 4.764765 7.318379 4.294074 47 H 13.172888 11.221982 4.718011 11.487155 2.455935 48 H 10.455783 9.999576 6.316589 8.894939 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833376 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6008755614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5587366730 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1329 231. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000402 -0.000002804 -0.000001853 2 9 0.000000255 -0.000001922 -0.000000426 3 9 -0.000000301 0.000001535 0.000000132 4 8 -0.000000200 0.000001376 0.000000455 5 7 -0.000000014 -0.000000741 0.000002685 6 7 -0.000000002 -0.000000374 -0.000001298 7 7 0.000000111 0.000000509 0.000003421 8 7 0.000000097 -0.000000763 0.000004498 9 7 -0.000000311 0.000001633 -0.000000163 10 6 -0.000000073 0.000000147 0.000000116 11 6 0.000000043 -0.000000350 -0.000001463 12 6 0.000000176 -0.000001087 0.000001130 13 6 -0.000000156 0.000000475 0.000000121 14 6 -0.000000176 0.000000958 -0.000002540 15 6 0.000000151 -0.000000950 -0.000001517 16 6 0.000000183 -0.000000482 -0.000000222 17 6 -0.000000226 0.000001959 0.000000443 18 6 0.000000147 -0.000001220 -0.000001359 19 6 0.000000007 -0.000000241 -0.000000133 20 6 -0.000000313 0.000002317 0.000000349 21 6 0.000000295 -0.000001496 0.000003271 22 6 0.000000352 -0.000002591 -0.000001637 23 6 -0.000000127 0.000001190 0.000000231 24 6 0.000000100 -0.000000605 -0.000001143 25 6 -0.000000043 0.000000529 0.000004434 26 6 0.000000203 -0.000001370 -0.000001480 27 6 -0.000000133 0.000000797 -0.000000551 28 6 0.000000080 -0.000000849 -0.000001222 29 6 -0.000000226 0.000001386 -0.000000289 30 6 -0.000000134 0.000000555 -0.000000623 31 6 -0.000000014 0.000001266 -0.000000434 32 1 0.000000175 -0.000001167 -0.000001817 33 1 0.000000192 -0.000001198 0.000001319 34 1 0.000000307 -0.000002108 0.000000815 35 1 -0.000000286 0.000001766 -0.000002216 36 1 -0.000000222 0.000001414 -0.000002539 37 1 -0.000000115 0.000000568 -0.000003640 38 1 -0.000000154 0.000001451 0.000001537 39 1 -0.000000395 0.000002766 0.000000564 40 1 0.000000159 -0.000001063 -0.000000316 41 1 -0.000000501 0.000003403 0.000000589 42 1 0.000000348 -0.000002366 0.000002890 43 1 0.000000487 -0.000003525 -0.000001808 44 1 -0.000000132 0.000001313 0.000005283 45 1 0.000000341 -0.000002459 -0.000001975 46 1 -0.000000209 0.000001401 -0.000000272 47 1 0.000000202 -0.000001431 -0.000001517 48 1 -0.000000352 0.000002452 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005283 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000068 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 39 DE= 2.46D-11 DEPred=-1.78D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 3.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00165 0.00208 0.00292 0.00507 0.00655 Eigenvalues --- 0.00819 0.00964 0.01208 0.01428 0.01499 Eigenvalues --- 0.01721 0.01833 0.01949 0.02090 0.02101 Eigenvalues --- 0.02153 0.02160 0.02180 0.02194 0.02203 Eigenvalues --- 0.02212 0.02215 0.02217 0.02234 0.02252 Eigenvalues --- 0.02263 0.02278 0.02288 0.02315 0.02484 Eigenvalues --- 0.02512 0.02655 0.02726 0.02908 0.03891 Eigenvalues --- 0.04917 0.05176 0.05323 0.05549 0.05620 Eigenvalues --- 0.05694 0.05923 0.06349 0.06487 0.06890 Eigenvalues --- 0.07653 0.08272 0.08399 0.09309 0.12468 Eigenvalues --- 0.14227 0.15162 0.15554 0.15888 0.15964 Eigenvalues --- 0.16000 0.16002 0.16002 0.16006 0.16009 Eigenvalues --- 0.16021 0.16066 0.16128 0.16329 0.17054 Eigenvalues --- 0.17458 0.19160 0.20244 0.21842 0.22024 Eigenvalues --- 0.22711 0.22809 0.23310 0.23909 0.24055 Eigenvalues --- 0.24154 0.24785 0.24856 0.24986 0.25228 Eigenvalues --- 0.25374 0.25608 0.25904 0.26477 0.27296 Eigenvalues --- 0.28295 0.28910 0.29605 0.30792 0.31766 Eigenvalues --- 0.32467 0.32775 0.33098 0.34509 0.34552 Eigenvalues --- 0.34612 0.34691 0.34873 0.35023 0.35189 Eigenvalues --- 0.35476 0.35489 0.35517 0.35572 0.35644 Eigenvalues --- 0.35714 0.35753 0.35977 0.36055 0.36159 Eigenvalues --- 0.36369 0.39991 0.41961 0.42145 0.42575 Eigenvalues --- 0.42944 0.43545 0.44286 0.45777 0.46265 Eigenvalues --- 0.46767 0.47050 0.47290 0.47768 0.47856 Eigenvalues --- 0.48332 0.49010 0.49511 0.49940 0.51905 Eigenvalues --- 0.52581 0.53596 0.54920 0.56338 0.60935 Eigenvalues --- 0.64944 0.65779 1.28191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.15813345D-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: 0.72771 0.27229 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 0.00000 2.90266 R19 2.89528 -0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 -0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 -0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 -0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 0.00000 -0.00000 2.04658 R32 2.58414 0.00000 0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 -0.00000 0.00000 0.00000 2.61925 R35 2.04548 0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 0.00000 -0.00000 0.00000 0.00000 2.04676 R38 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 0.00000 0.00000 -0.00000 0.00000 2.64617 R41 2.64578 0.00000 -0.00000 0.00000 0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 -0.00000 -0.00000 0.00000 0.00000 2.04917 R45 2.61912 0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 0.00000 -0.00000 0.00000 0.00000 2.04757 R47 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 -0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 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-0.00000 0.00000 0.00000 -3.13860 D115 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D116 0.00087 0.00000 -0.00000 0.00000 0.00000 0.00088 D117 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 -0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 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=-3.494014D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758890 -1.708836 2.595381 2 9 0 -3.549906 -0.981884 1.771357 3 9 0 -6.992963 -0.952914 -1.393302 4 8 0 -0.814889 0.231219 -1.270346 5 7 0 -2.111749 2.017699 0.699451 6 7 0 1.553711 -1.055936 0.250858 7 7 0 -1.844004 2.724662 -0.422994 8 7 0 -3.651518 3.571074 0.626977 9 7 0 8.626145 1.001664 -1.667517 10 6 0 -1.512632 -0.224602 -0.138012 11 6 0 -0.879751 -1.584661 0.284839 12 6 0 -1.359993 0.815579 0.999509 13 6 0 -2.998396 -0.432613 -0.467547 14 6 0 -0.817414 -2.562676 -0.892860 15 6 0 0.487353 -1.413717 0.896269 16 6 0 -3.943222 -0.796323 0.490256 17 6 0 -3.470643 -0.255236 -1.767947 18 6 0 2.655990 -0.987348 1.076720 19 6 0 -5.286854 -0.977099 0.213063 20 6 0 -4.810275 -0.426549 -2.099279 21 6 0 -3.195536 2.528501 1.301658 22 6 0 2.413465 -1.305236 2.384426 23 6 0 -5.696571 -0.784514 -1.096964 24 6 0 3.950464 -0.574590 0.500782 25 6 0 -2.794246 3.643728 -0.420069 26 6 0 5.148914 -0.723979 1.209457 27 6 0 3.985173 -0.018182 -0.783527 28 6 0 6.353272 -0.318289 0.657491 29 6 0 5.184393 0.388984 -1.346571 30 6 0 6.374183 0.241629 -0.625190 31 6 0 7.619634 0.661771 -1.202106 32 1 0 -1.533286 -2.001963 1.055967 33 1 0 -0.304811 1.077935 1.097360 34 1 0 -1.724129 0.427695 1.949771 35 1 0 -0.155889 -2.177009 -1.669245 36 1 0 -1.812391 -2.713196 -1.318426 37 1 0 -0.436357 -3.529156 -0.554801 38 1 0 -1.006734 1.179352 -1.369345 39 1 0 -2.756403 0.018071 -2.534802 40 1 0 -5.984389 -1.255982 0.992359 41 1 0 -5.164682 -0.286455 -3.113119 42 1 0 -3.603762 2.118349 2.213949 43 1 0 3.097941 -1.311988 3.219597 44 1 0 -2.863478 4.390514 -1.197668 45 1 0 5.150339 -1.171952 2.196974 46 1 0 3.058058 0.092322 -1.333329 47 1 0 7.277087 -0.438606 1.211695 48 1 0 5.203462 0.821559 -2.340426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446707 0.000000 3 F 8.750557 4.676596 0.000000 4 O 4.602656 4.266601 6.291731 0.000000 5 N 5.071704 3.494964 6.085262 2.958623 0.000000 6 N 2.560236 5.325815 8.703994 3.095335 4.804588 7 N 5.961674 4.632899 6.401393 2.827426 1.353280 8 N 7.155681 4.695674 5.976056 4.775031 2.188405 9 N 9.349481 12.806894 15.743319 9.480741 11.042519 10 C 3.851520 2.893035 5.669234 1.405986 2.467428 11 C 2.835343 3.114932 6.370763 2.391699 3.829715 12 C 3.661850 2.936382 6.370515 2.406420 1.449229 13 C 5.012731 2.370349 4.133316 2.419268 2.855181 14 C 3.921939 4.130795 6.401499 2.819282 5.019023 15 C 1.745798 4.153519 7.836428 3.015936 4.309139 16 C 5.232026 1.352905 3.587928 3.733902 3.364042 17 C 6.248243 3.613997 3.610243 2.745409 3.619514 18 C 2.534929 6.244653 9.960145 4.363557 5.648360 19 C 6.539259 2.333515 2.343459 4.864052 4.391661 20 C 7.395924 4.108375 2.353634 4.133145 4.592306 21 C 5.938539 3.559353 5.814078 4.190488 1.340958 22 C 1.716103 6.003515 10.142792 5.112760 5.861620 23 C 7.494049 3.588090 1.340450 4.989247 4.891876 24 C 3.982462 7.618123 11.112574 5.147312 6.596200 25 C 7.097018 5.173940 6.301232 4.035597 2.088803 26 C 4.707763 8.720763 12.419820 6.529071 7.777797 27 C 4.968322 8.014584 11.034719 4.831127 6.596703 28 C 6.081623 9.987692 13.517784 7.443188 8.781525 29 C 6.286884 9.374899 12.251158 6.001840 7.750651 30 C 6.760762 10.282410 13.442378 7.217970 8.770412 31 C 8.192099 11.674832 14.702780 8.445781 10.007710 32 H 2.776651 2.370464 6.075154 3.303774 4.076690 33 H 3.337907 3.902277 7.420183 2.565763 2.075213 34 H 3.338707 2.313484 6.390840 3.351787 2.059530 35 H 4.386689 4.978495 6.951269 2.528431 5.199200 36 H 4.789375 3.945017 5.471976 3.109164 5.151971 37 H 3.829599 4.646912 7.094307 3.846519 5.928548 38 H 5.213263 4.582867 6.354689 0.972400 2.490742 39 H 6.454322 4.491387 4.493804 2.326748 3.856745 40 H 6.945975 2.570734 2.607768 5.835694 5.079382 41 H 8.348584 5.191265 2.597027 4.752315 5.400483 42 H 5.815976 3.132128 5.825083 4.845553 2.128366 43 H 2.453221 6.811772 11.101086 6.152342 6.676737 44 H 8.044305 6.176484 6.755971 4.636996 3.129602 45 H 4.442048 8.712723 12.664827 7.040962 8.071825 46 H 4.895417 7.379578 10.105401 3.875949 5.879300 47 H 6.783432 10.855051 14.514987 8.490540 9.718336 48 H 7.107693 9.837714 12.361173 6.141183 8.011486 6 7 8 9 10 6 N 0.000000 7 N 5.127521 0.000000 8 N 6.974604 2.255207 0.000000 9 N 7.611386 10.683706 12.751768 0.000000 10 C 3.200749 2.981473 4.423482 10.326563 0.000000 11 C 2.490470 4.472256 5.863561 10.043049 1.558557 12 C 3.542982 2.429482 3.603140 10.337824 1.548945 13 C 4.650410 3.361992 4.201673 11.773998 1.536020 14 C 3.033247 5.406533 6.925672 10.123508 2.553373 15 C 1.296797 4.929692 6.484667 8.868314 2.546306 16 C 5.508265 4.199771 4.379263 12.879353 2.574754 17 C 5.473648 3.651663 4.517635 12.162325 2.547829 18 C 1.379047 6.023131 7.795264 6.865111 4.408488 19 C 6.841124 5.095176 4.850931 14.178280 3.864487 20 C 6.813192 4.640993 4.975557 13.519008 3.842108 21 C 6.042162 2.199896 1.322903 12.284111 3.533326 22 C 2.313750 6.499825 7.978160 7.767716 4.790062 23 C 7.379491 5.254600 5.111297 14.444935 4.328791 24 C 2.457353 6.731589 8.659826 5.389627 5.511440 25 C 6.437524 1.321988 1.355175 11.788213 4.084858 26 C 3.735584 7.966111 9.809911 4.831765 6.814781 27 C 2.838819 6.452324 8.555193 4.833233 5.539418 28 C 4.872911 8.810354 10.734240 3.509115 7.906583 29 C 4.221543 7.463696 9.596557 3.510561 6.832806 30 C 5.068341 8.587487 10.638036 2.595271 7.915590 31 C 6.469702 9.717149 11.783397 1.159827 9.236678 32 H 3.327569 4.962343 5.977430 10.938609 2.141267 33 H 2.953655 2.718879 4.199696 9.349457 2.163696 34 H 3.978908 3.304609 3.917326 10.979180 2.197513 35 H 2.804697 5.331909 7.108622 9.339597 2.827953 36 H 4.066916 5.511179 6.830741 11.085355 2.770619 37 H 3.275099 6.411636 7.883344 10.192910 3.500308 38 H 3.765295 1.996142 4.086626 9.639130 1.934735 39 H 5.243136 3.552160 4.839618 11.457837 2.711172 40 H 7.577123 5.915365 5.373663 15.021305 4.726319 41 H 7.552831 5.227858 5.581981 13.926088 4.710898 42 H 6.366266 3.227667 2.152016 12.879573 3.923515 43 H 3.356132 7.347506 8.724745 7.732910 5.806318 44 H 7.160559 2.101074 2.149842 11.988182 4.924120 45 H 4.091034 8.424290 10.120962 5.633837 7.123539 46 H 2.468036 5.638097 7.807876 5.651741 4.735021 47 H 5.836209 9.791464 11.655635 3.490587 8.895317 48 H 4.853908 7.547525 9.735296 3.492850 7.144998 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909995 3.078107 0.000000 15 C 1.507329 2.897086 3.869497 2.494696 0.000000 16 C 3.169941 3.087174 1.393689 3.847556 4.491773 17 C 3.562867 3.641470 1.394819 3.623490 4.909772 18 C 3.672237 4.402798 5.887663 4.292486 2.217508 19 C 4.449364 4.387759 2.448824 4.869601 5.830855 20 C 4.740702 4.801022 2.438337 4.686301 6.165441 21 C 4.828549 2.528758 3.455018 6.032534 5.410092 22 C 3.915560 4.544759 6.179276 4.770779 2.436449 23 C 5.074581 5.075569 2.792875 5.197085 6.527618 24 C 4.939419 5.512011 7.017441 5.350457 3.585204 25 C 5.612329 3.474293 4.081726 6.530762 6.170850 26 C 6.159585 6.691800 8.323214 6.587686 4.722708 27 C 5.221374 5.696067 7.002987 5.436105 4.123588 28 C 7.352495 7.803659 9.419792 7.672001 5.972100 29 C 6.582599 6.965276 8.270776 6.703718 5.508379 30 C 7.535452 7.923796 9.398121 7.723654 6.301569 31 C 8.916109 9.246863 10.699524 9.037503 7.718825 32 H 1.093566 2.823430 2.632584 2.150535 2.110573 33 H 2.842563 1.091703 3.462093 4.180645 2.622269 34 H 2.744914 1.089057 2.864841 4.224335 3.064526 35 H 2.166401 4.186609 3.544974 1.090471 2.752859 36 H 2.171144 4.246144 2.707704 1.092585 3.447077 37 H 2.163944 4.705922 4.019979 1.092507 2.726523 38 H 3.223696 2.422518 2.716319 3.776990 3.753573 39 H 3.747125 3.882954 2.129605 3.621589 4.933986 40 H 5.163907 5.067193 3.424240 5.653240 6.474377 41 H 5.620685 5.709978 3.422457 5.386045 7.020785 42 H 4.985377 2.864712 3.750240 6.271204 5.563182 43 H 4.950676 5.415580 7.178695 5.814338 3.496194 44 H 6.468053 4.457378 4.879942 7.254388 7.021520 45 H 6.339446 6.911485 8.605125 6.862599 4.847032 46 H 4.575705 5.048209 6.140502 4.718295 3.721261 47 H 8.288939 8.730243 10.411793 8.629123 6.866645 48 H 7.048928 7.364384 8.505945 7.056872 6.141200 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627974 6.794391 0.000000 19 C 1.383785 2.782825 7.989667 0.000000 20 C 2.755757 1.390590 8.133054 2.424285 0.000000 21 C 3.503122 4.152993 6.830238 4.224676 4.786029 22 C 6.652394 7.277872 1.367467 8.007334 8.547403 23 C 2.365087 2.384347 8.633152 1.386048 1.385025 24 C 7.896808 7.766721 1.475716 9.250560 9.139627 25 C 4.675777 4.180455 7.307005 5.288289 4.842651 26 C 9.120824 9.131342 2.510309 10.486283 10.498649 27 C 8.067681 7.524259 2.483249 9.374604 8.902688 28 C 10.308942 10.119092 3.780646 11.667223 11.499403 29 C 9.385747 8.689201 3.762904 10.674533 10.056094 30 C 10.429306 9.923375 4.269876 11.754478 11.300951 31 C 11.776662 11.142500 5.705295 13.086865 12.509675 32 H 2.753432 3.844333 4.310442 3.981219 4.814162 33 H 4.137567 4.473234 3.610009 5.461310 5.725484 34 H 2.924514 4.163909 4.685084 4.205070 5.162251 35 H 4.573142 3.832825 4.106370 5.595505 4.991227 36 H 3.389125 2.998906 5.355531 4.175091 3.850427 37 H 4.567124 4.625707 4.322645 5.534431 5.580567 38 H 3.998046 2.878850 4.908500 5.047151 4.192689 39 H 3.350037 1.083006 6.583916 3.865787 2.146102 40 H 2.151686 3.865191 8.644965 1.082420 3.409506 41 H 3.838781 2.163385 8.899939 3.399324 1.083100 42 H 3.403185 4.637577 7.079770 4.051931 5.151321 43 H 7.569227 8.314963 2.211930 8.913820 9.571537 44 H 5.560415 4.719837 8.034847 6.055922 5.273236 45 H 9.259959 9.533221 2.740588 10.625859 10.873235 46 H 7.289244 6.552375 2.671270 8.554095 7.922535 47 H 11.249168 11.154621 4.655520 12.615064 12.532637 48 H 9.710414 8.759413 4.630188 10.945420 10.094100 21 22 23 24 25 21 C 0.000000 22 C 6.879740 0.000000 23 C 4.794229 8.841035 0.000000 24 C 7.831724 2.538568 9.780703 0.000000 25 C 2.090241 7.712178 5.337696 8.008327 0.000000 26 C 8.956393 3.033331 11.088182 1.400292 9.210104 27 C 7.899125 3.763336 9.717081 1.400087 7.713768 28 C 9.984934 4.413440 12.185819 2.421514 10.026755 29 C 9.045102 4.946591 10.946907 2.421522 8.666628 30 C 10.026069 5.209402 12.123475 2.794358 9.781434 31 C 11.257061 6.620915 13.394928 4.229801 10.860596 32 H 4.832033 4.222212 4.842544 5.693605 5.970136 33 H 3.240705 3.837325 6.111861 4.603707 3.883706 34 H 2.645463 4.506845 5.150956 5.941814 4.135718 35 H 6.340942 4.877890 5.741577 4.913135 6.511709 36 H 6.021073 5.792350 4.342316 6.410434 6.494734 37 H 6.910479 4.659009 5.957923 5.393322 7.551692 38 H 3.707467 5.653470 5.091712 5.580995 3.188961 39 H 4.605814 7.257925 3.369882 7.385668 4.197489 40 H 4.711229 8.512591 2.161109 9.970318 6.014908 41 H 5.593905 9.417496 2.143793 9.809649 5.321449 42 H 1.080347 6.925100 4.875306 8.200805 3.149627 43 H 7.618117 1.079845 9.810931 2.943213 8.516112 44 H 3.134324 8.550970 5.900633 8.600395 1.080344 45 H 9.173254 2.746522 11.342645 2.161853 9.651742 46 H 7.210102 4.023726 8.801604 2.145956 6.906228 47 H 10.885203 5.077515 13.182008 3.404453 10.989079 48 H 9.312444 5.884859 11.087668 3.404658 8.695732 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805042 6.145935 8.074115 7.524362 8.389759 33 H 5.744787 4.810735 6.817111 6.048042 6.948061 34 H 7.008077 6.345538 8.214066 7.654740 8.499865 35 H 6.207990 4.753253 7.158052 5.933552 7.041427 36 H 7.668569 6.415681 8.736011 7.653711 8.731069 37 H 6.494373 5.650591 7.607784 6.897213 7.785065 38 H 6.940093 5.166856 7.779504 6.241414 7.477367 39 H 8.778619 6.965423 9.658678 8.037767 9.330820 40 H 11.148120 10.201866 12.377773 11.529015 12.553629 41 H 11.191352 9.445572 12.119480 10.520469 11.815840 42 H 9.257277 8.434546 10.368332 9.638448 10.542399 43 H 2.931366 4.299548 4.260165 5.300611 5.284872 44 H 9.805647 8.155497 10.514891 8.989029 10.142749 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391724 1.083530 3.871745 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261814 3.316117 0.000000 34 H 9.863824 2.595871 1.778730 0.000000 35 H 8.290696 3.058536 4.274452 4.726641 0.000000 36 H 10.018335 2.494292 4.741466 4.533663 1.776111 37 H 9.103948 2.475913 4.896145 4.856739 1.774528 38 H 8.643499 4.034868 2.566635 3.477956 3.475491 39 H 10.481058 4.297694 4.508461 4.620041 3.511444 40 H 13.912688 4.513629 6.141319 4.679874 6.473317 41 H 12.961090 5.788894 6.573283 6.162814 5.544996 42 H 11.821830 4.754446 3.634874 2.541873 6.739223 43 H 6.625170 5.158064 4.668441 5.281223 5.936029 44 H 11.126508 6.907390 4.773585 5.187333 7.119395 45 H 4.584070 6.830934 6.002483 7.062456 6.641825 46 H 4.598855 5.583476 4.264806 5.810382 3.948690 47 H 2.674809 8.949357 7.732926 9.072878 8.159104 48 H 2.675666 8.055528 6.498090 8.157968 6.177745 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975375 4.812365 0.000000 39 H 3.135370 4.678230 2.401709 0.000000 40 H 4.986859 6.192065 6.023749 4.948128 0.000000 41 H 4.510859 6.278309 4.741084 2.495395 4.297308 42 H 6.247440 7.042212 4.523966 5.261162 4.306480 43 H 6.831427 5.626116 6.641801 8.315979 9.351601 44 H 7.182065 8.308151 3.713291 4.573582 6.813166 45 H 7.950665 6.658818 7.493784 9.290986 11.200014 46 H 5.620714 5.092361 4.207786 5.937761 9.433588 47 H 9.705353 8.495247 8.826168 10.719874 13.288451 48 H 7.922195 7.343347 6.295836 8.002676 11.857134 41 42 43 44 45 41 H 0.000000 42 H 6.049563 0.000000 43 H 10.460686 7.595483 0.000000 44 H 5.553245 4.165320 9.357846 0.000000 45 H 11.635328 9.352040 2.297326 10.328886 0.000000 46 H 8.421673 7.814590 4.764747 7.318295 4.294074 47 H 13.172881 11.222094 4.718021 11.487231 2.455937 48 H 10.455772 9.999560 6.316573 8.894878 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479676 4.301802 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833382 0.0627950 0.0597287 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6008751221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5587361767 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 0.000000 -0.000002 Rot= 1.000000 0.000002 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3611 233. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000369 -0.000002878 -0.000001889 2 9 0.000000271 -0.000001913 -0.000000247 3 9 -0.000000361 0.000001554 0.000000104 4 8 -0.000000337 0.000001403 0.000000516 5 7 -0.000000310 -0.000000570 0.000002500 6 7 -0.000000206 -0.000000431 -0.000001061 7 7 -0.000000008 0.000000340 0.000003174 8 7 0.000000444 -0.000000679 0.000004626 9 7 -0.000000438 0.000001643 -0.000000088 10 6 0.000000045 0.000000004 0.000000108 11 6 0.000000033 -0.000000114 -0.000001525 12 6 0.000000306 -0.000001188 0.000001044 13 6 -0.000000135 0.000000525 0.000000216 14 6 -0.000000176 0.000000994 -0.000002505 15 6 0.000000303 -0.000000973 -0.000001695 16 6 0.000000360 -0.000000446 -0.000000279 17 6 -0.000000271 0.000001971 0.000000350 18 6 0.000000351 -0.000001104 -0.000001254 19 6 -0.000000352 -0.000000181 -0.000000392 20 6 -0.000000322 0.000002247 0.000000367 21 6 0.000000303 -0.000001396 0.000003399 22 6 0.000000384 -0.000002675 -0.000001772 23 6 0.000000074 0.000001197 0.000000376 24 6 0.000000086 -0.000000705 -0.000001197 25 6 -0.000000033 0.000000344 0.000004490 26 6 0.000000107 -0.000001332 -0.000001649 27 6 -0.000000145 0.000000764 -0.000000413 28 6 -0.000000051 -0.000000746 -0.000001420 29 6 -0.000000044 0.000001305 -0.000000166 30 6 -0.000000105 0.000000582 -0.000000586 31 6 0.000000098 0.000001258 -0.000000492 32 1 0.000000162 -0.000001254 -0.000001760 33 1 0.000000206 -0.000001157 0.000001339 34 1 0.000000252 -0.000002110 0.000000834 35 1 -0.000000297 0.000001766 -0.000002182 36 1 -0.000000275 0.000001388 -0.000002570 37 1 -0.000000080 0.000000548 -0.000003686 38 1 -0.000000089 0.000001528 0.000001515 39 1 -0.000000419 0.000002706 0.000000533 40 1 0.000000220 -0.000001024 -0.000000299 41 1 -0.000000472 0.000003385 0.000000636 42 1 0.000000290 -0.000002365 0.000002970 43 1 0.000000497 -0.000003505 -0.000001788 44 1 -0.000000169 0.000001300 0.000005294 45 1 0.000000328 -0.000002432 -0.000001858 46 1 -0.000000240 0.000001358 -0.000000311 47 1 0.000000195 -0.000001376 -0.000001483 48 1 -0.000000346 0.000002444 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005294 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000073 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 40 DE= -9.09D-13 DEPred=-3.49D-11 R= 2.60D-02 Trust test= 2.60D-02 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00172 0.00298 0.00331 0.00441 0.00587 Eigenvalues --- 0.00768 0.00996 0.01180 0.01432 0.01506 Eigenvalues --- 0.01736 0.01843 0.01947 0.02079 0.02100 Eigenvalues --- 0.02151 0.02155 0.02170 0.02197 0.02204 Eigenvalues --- 0.02213 0.02215 0.02220 0.02237 0.02250 Eigenvalues --- 0.02261 0.02278 0.02288 0.02321 0.02468 Eigenvalues --- 0.02508 0.02652 0.02714 0.02903 0.03887 Eigenvalues --- 0.04943 0.05163 0.05325 0.05537 0.05619 Eigenvalues --- 0.05693 0.05865 0.06325 0.06470 0.06889 Eigenvalues --- 0.07688 0.08221 0.08335 0.09312 0.12385 Eigenvalues --- 0.14701 0.14980 0.15556 0.15924 0.15965 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16024 0.16065 0.16130 0.16336 0.17069 Eigenvalues --- 0.17535 0.19161 0.19625 0.22000 0.22053 Eigenvalues --- 0.22748 0.22972 0.23341 0.24002 0.24072 Eigenvalues --- 0.24172 0.24774 0.24882 0.24987 0.25213 Eigenvalues --- 0.25391 0.25596 0.25892 0.26514 0.27267 Eigenvalues --- 0.28513 0.28756 0.29599 0.30852 0.31747 Eigenvalues --- 0.32365 0.32807 0.33245 0.34511 0.34551 Eigenvalues --- 0.34616 0.34702 0.34863 0.34994 0.35055 Eigenvalues --- 0.35478 0.35488 0.35539 0.35584 0.35654 Eigenvalues --- 0.35715 0.35749 0.35982 0.36052 0.36182 Eigenvalues --- 0.36308 0.39924 0.41935 0.42136 0.42603 Eigenvalues --- 0.43116 0.43546 0.44673 0.45934 0.46384 Eigenvalues --- 0.46808 0.47018 0.47406 0.47779 0.47840 Eigenvalues --- 0.48314 0.49159 0.49663 0.49979 0.51951 Eigenvalues --- 0.52485 0.53665 0.54873 0.56295 0.60856 Eigenvalues --- 0.64896 0.65393 1.28266 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-9.14689546D-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= 1.72285479D-03 Quartic linear search produced a step of -0.48175. Iteration 1 RMS(Cart)= 0.00002525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 -0.00000 0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 -0.00000 0.00000 1.83757 R7 2.55733 0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 -0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 -0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 -0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61925 -0.00000 -0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 -0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 -0.00000 -0.00000 0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 0.00000 -0.00000 2.61830 R44 2.04917 0.00000 -0.00000 0.00000 0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 -0.00000 0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 -0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 0.00000 -0.00000 0.00000 0.00000 1.87569 A3 2.09721 -0.00000 0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 -0.00000 0.00000 -0.00000 0.00000 1.87538 A10 1.90163 -0.00000 -0.00000 0.00000 0.00000 1.90163 A11 1.92960 -0.00000 -0.00000 0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 0.00000 -0.00000 0.00000 0.00000 1.91008 A14 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 -0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 -0.00000 0.00000 -0.00000 0.00000 1.95992 A17 1.85630 0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 -0.00000 -0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 -0.00000 -0.00000 -0.00000 1.87472 A21 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 -0.00000 -0.00000 0.00000 -0.00000 1.87827 A24 1.89912 -0.00000 -0.00000 0.00000 0.00000 1.89912 A25 1.94837 0.00000 0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 0.00000 0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 -0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 -0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 -0.00000 -0.00000 0.00000 -0.00000 1.92431 A31 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 0.00000 -0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 -0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 -0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 -0.00000 -0.00000 -0.00000 -0.00000 2.11377 A38 2.18365 0.00000 0.00000 0.00000 0.00000 2.18366 A39 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0.00000 0.00000 1.92114 A58 2.11133 0.00000 -0.00000 -0.00000 -0.00000 2.11133 A59 2.25062 0.00000 0.00000 0.00000 0.00000 2.25062 A60 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 A61 2.08445 -0.00000 -0.00000 -0.00000 -0.00000 2.08445 A62 2.13027 0.00000 0.00000 0.00000 0.00000 2.13027 A63 2.12162 -0.00000 0.00000 0.00000 0.00000 2.12162 A64 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A65 2.07764 -0.00000 -0.00000 -0.00000 -0.00000 2.07764 A66 2.00330 0.00000 -0.00000 -0.00000 -0.00000 2.00330 A67 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A68 2.15632 -0.00000 -0.00000 -0.00000 -0.00000 2.15632 A69 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10143 -0.00000 0.00000 0.00000 0.00000 2.10143 A71 2.07443 -0.00000 -0.00000 -0.00000 -0.00000 2.07443 A72 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.09931 0.00000 -0.00000 -0.00000 -0.00000 2.09931 A75 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A76 2.09973 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-0.00146 D118 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 0.00000 -0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 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=-2.131586D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758887 -1.708842 2.595375 2 9 0 -3.549906 -0.981901 1.771352 3 9 0 -6.992966 -0.952909 -1.393304 4 8 0 -0.814892 0.231221 -1.270346 5 7 0 -2.111749 2.017694 0.699456 6 7 0 1.553711 -1.055940 0.250854 7 7 0 -1.844002 2.724660 -0.422986 8 7 0 -3.651501 3.571086 0.626999 9 7 0 8.626144 1.001663 -1.667520 10 6 0 -1.512634 -0.224605 -0.138014 11 6 0 -0.879752 -1.584664 0.284832 12 6 0 -1.359996 0.815571 0.999511 13 6 0 -2.998398 -0.432615 -0.467549 14 6 0 -0.817414 -2.562675 -0.892872 15 6 0 0.487352 -1.413722 0.896263 16 6 0 -3.943223 -0.796331 0.490252 17 6 0 -3.470646 -0.255228 -1.767947 18 6 0 2.655989 -0.987349 1.076718 19 6 0 -5.286856 -0.977106 0.213060 20 6 0 -4.810278 -0.426539 -2.099278 21 6 0 -3.195527 2.528505 1.301673 22 6 0 2.413461 -1.305238 2.384423 23 6 0 -5.696573 -0.784511 -1.096966 24 6 0 3.950463 -0.574590 0.500781 25 6 0 -2.794234 3.643736 -0.420052 26 6 0 5.148907 -0.723934 1.209475 27 6 0 3.985178 -0.018226 -0.783547 28 6 0 6.353265 -0.318245 0.657509 29 6 0 5.184398 0.388939 -1.346591 30 6 0 6.374183 0.241628 -0.625191 31 6 0 7.619633 0.661770 -1.202108 32 1 0 -1.533286 -2.001971 1.055958 33 1 0 -0.304814 1.077927 1.097366 34 1 0 -1.724135 0.427684 1.949771 35 1 0 -0.155891 -2.177002 -1.669256 36 1 0 -1.812392 -2.713195 -1.318436 37 1 0 -0.436354 -3.529155 -0.554818 38 1 0 -1.006731 1.179356 -1.369338 39 1 0 -2.756407 0.018084 -2.534801 40 1 0 -5.984388 -1.255995 0.992355 41 1 0 -5.164687 -0.286437 -3.113118 42 1 0 -3.603754 2.118352 2.213964 43 1 0 3.097935 -1.311992 3.219596 44 1 0 -2.863462 4.390527 -1.197646 45 1 0 5.150328 -1.171870 2.197009 46 1 0 3.058068 0.092244 -1.333364 47 1 0 7.277074 -0.438526 1.211729 48 1 0 5.203472 0.821479 -2.340461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446702 0.000000 3 F 8.750556 4.676596 0.000000 4 O 4.602654 4.266602 6.291731 0.000000 5 N 5.071699 3.494972 6.085262 2.958622 0.000000 6 N 2.560235 5.325815 8.703997 3.095337 4.804588 7 N 5.961668 4.632906 6.401395 2.827424 1.353280 8 N 7.155674 4.695695 5.976081 4.775036 2.188404 9 N 9.349483 12.806895 15.743321 9.480743 11.042519 10 C 3.851517 2.893036 5.669235 1.405986 2.467428 11 C 2.835343 3.114930 6.370765 2.391699 3.829715 12 C 3.661845 2.936384 6.370513 2.406420 1.449229 13 C 5.012729 2.370349 4.133316 2.419268 2.855181 14 C 3.921941 4.130792 6.401501 2.819281 5.019023 15 C 1.745798 4.153517 7.836429 3.015936 4.309139 16 C 5.232023 1.352905 3.587928 3.733902 3.364046 17 C 6.248242 3.613997 3.610243 2.745409 3.619511 18 C 2.534929 6.244652 9.960147 4.363558 5.648357 19 C 6.539256 2.333515 2.343459 4.864052 4.391664 20 C 7.395923 4.108375 2.353634 4.133145 4.592304 21 C 5.938533 3.559373 5.814093 4.190491 1.340958 22 C 1.716103 6.003511 10.142792 5.112759 5.861614 23 C 7.494047 3.588090 1.340451 4.989247 4.891876 24 C 3.982463 7.618122 11.112575 5.147313 6.596198 25 C 7.097011 5.173955 6.301247 4.035599 2.088803 26 C 4.707763 8.720757 12.419821 6.529068 7.777774 27 C 4.968324 8.014591 11.034722 4.831136 6.596726 28 C 6.081624 9.987686 13.517785 7.443186 8.781505 29 C 6.286886 9.374905 12.251161 6.001848 7.750672 30 C 6.760764 10.282411 13.442380 7.217973 8.770412 31 C 8.192101 11.674833 14.702782 8.445783 10.007711 32 H 2.776650 2.370462 6.075156 3.303775 4.076692 33 H 3.337899 3.902277 7.420183 2.565766 2.075213 34 H 3.338705 2.313483 6.390835 3.351787 2.059529 35 H 4.386692 4.978492 6.951270 2.528429 5.199198 36 H 4.789376 3.945013 5.471980 3.109165 5.151973 37 H 3.829603 4.646910 7.094312 3.846518 5.928549 38 H 5.213258 4.582871 6.354694 0.972400 2.490740 39 H 6.454322 4.491387 4.493804 2.326747 3.856740 40 H 6.945971 2.570733 2.607769 5.835694 5.079386 41 H 8.348584 5.191265 2.597027 4.752315 5.400479 42 H 5.815972 3.132152 5.825099 4.845557 2.128366 43 H 2.453220 6.811766 11.101084 6.152341 6.676730 44 H 8.044298 6.176499 6.755989 4.636998 3.129602 45 H 4.442048 8.712712 12.664829 7.040957 8.071787 46 H 4.895420 7.379591 10.105405 3.875965 5.879347 47 H 6.783432 10.855042 14.514987 8.490535 9.718304 48 H 7.107696 9.837724 12.361176 6.141194 8.011522 6 7 8 9 10 6 N 0.000000 7 N 5.127519 0.000000 8 N 6.974603 2.255207 0.000000 9 N 7.611386 10.683705 12.751757 0.000000 10 C 3.200751 2.981472 4.423490 10.326564 0.000000 11 C 2.490471 4.472255 5.863569 10.043048 1.558557 12 C 3.542983 2.429482 3.603141 10.337827 1.548945 13 C 4.650412 3.361993 4.201690 11.773999 1.536020 14 C 3.033248 5.406532 6.925682 10.123506 2.553373 15 C 1.296797 4.929689 6.484668 8.868314 2.546306 16 C 5.508266 4.199776 4.379285 12.879354 2.574754 17 C 5.473652 3.651661 4.517649 12.162327 2.547829 18 C 1.379048 6.023126 7.795255 6.865112 4.408488 19 C 6.841125 5.095181 4.850957 14.178281 3.864487 20 C 6.813195 4.640992 4.975576 13.519009 3.842108 21 C 6.042163 2.199896 1.322903 12.284106 3.533333 22 C 2.313750 6.499817 7.978148 7.767719 4.790060 23 C 7.379493 5.254602 5.111321 14.444936 4.328791 24 C 2.457353 6.731584 8.659816 5.389628 5.511441 25 C 6.437523 1.321988 1.355175 11.788205 4.084863 26 C 3.735588 7.966085 9.809875 4.831766 6.814777 27 C 2.838814 6.452346 8.555213 4.833233 5.539426 28 C 4.872913 8.810331 10.734205 3.509116 7.906579 29 C 4.221540 7.463716 9.596574 3.510561 6.832813 30 C 5.068341 8.587485 10.638026 2.595271 7.915591 31 C 6.469702 9.717147 11.783387 1.159827 9.236680 32 H 3.327569 4.962344 5.977441 10.938609 2.141268 33 H 2.953656 2.718879 4.199691 9.349461 2.163696 34 H 3.978911 3.304609 3.917326 10.979185 2.197512 35 H 2.804700 5.331904 7.108628 9.339596 2.827951 36 H 4.066917 5.511180 6.830756 11.085354 2.770620 37 H 3.275097 6.411635 7.883355 10.192904 3.500308 38 H 3.765294 1.996138 4.086629 9.639127 1.934736 39 H 5.243140 3.552154 4.839627 11.457839 2.711172 40 H 7.577123 5.915370 5.373691 15.021305 4.726319 41 H 7.552835 5.227855 5.581997 13.926090 4.710898 42 H 6.366268 3.227668 2.152016 12.879569 3.923523 43 H 3.356132 7.347497 8.724729 7.732916 5.806316 44 H 7.160557 2.101074 2.149842 11.988171 4.924124 45 H 4.091041 8.424249 10.120907 5.633837 7.123532 46 H 2.468028 5.638146 7.807924 5.651741 4.735036 47 H 5.836212 9.791429 11.655585 3.490588 8.895310 48 H 4.853903 7.547563 9.735333 3.492850 7.145008 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526254 2.528754 0.000000 14 C 1.532114 3.909994 3.078107 0.000000 15 C 1.507329 2.897086 3.869497 2.494696 0.000000 16 C 3.169941 3.087173 1.393689 3.847555 4.491772 17 C 3.562869 3.641467 1.394819 3.623494 4.909773 18 C 3.672238 4.402796 5.887663 4.292489 2.217508 19 C 4.449365 4.387759 2.448824 4.869602 5.830856 20 C 4.740704 4.801019 2.438337 4.686305 6.165443 21 C 4.828555 2.528758 3.455030 6.032542 5.410094 22 C 3.915560 4.544754 6.179274 4.770782 2.436449 23 C 5.074582 5.075567 2.792875 5.197087 6.527618 24 C 4.939419 5.512010 7.017442 5.350458 3.585204 25 C 5.612333 3.474293 4.081737 6.530767 6.170849 26 C 6.159590 6.691784 8.323211 6.587702 4.722711 27 C 5.221370 5.696087 7.002993 5.436089 4.123585 28 C 7.352499 7.803647 9.419789 7.672013 5.972102 29 C 6.582595 6.965293 8.270781 6.703703 5.508377 30 C 7.535453 7.923799 9.398123 7.723654 6.301570 31 C 8.916109 9.246866 10.699525 9.037502 7.718825 32 H 1.093566 2.823430 2.632585 2.150535 2.110573 33 H 2.842562 1.091703 3.462093 4.180644 2.622267 34 H 2.744914 1.089057 2.864838 4.224335 3.064528 35 H 2.166401 4.186608 3.544973 1.090471 2.752861 36 H 2.171144 4.246144 2.707705 1.092585 3.447078 37 H 2.163945 4.705922 4.019981 1.092507 2.726523 38 H 3.223696 2.422516 2.716323 3.776991 3.753570 39 H 3.747128 3.882951 2.129605 3.621594 4.933988 40 H 5.163907 5.067193 3.424239 5.653239 6.474375 41 H 5.620687 5.709975 3.422457 5.386049 7.020787 42 H 4.985386 2.864713 3.750253 6.271214 5.563186 43 H 4.950675 5.415575 7.178692 5.814341 3.496194 44 H 6.468057 4.457378 4.879953 7.254393 7.021519 45 H 6.339455 6.911458 8.605121 6.862627 4.847038 46 H 4.575697 5.048247 6.140512 4.718261 3.721256 47 H 8.288943 8.730222 10.411788 8.629142 6.866648 48 H 7.048922 7.364412 8.505952 7.056847 6.141196 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627973 6.794393 0.000000 19 C 1.383786 2.782825 7.989668 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503140 4.153002 6.830232 4.224694 4.786040 22 C 6.652391 7.277872 1.367467 8.007332 8.547403 23 C 2.365087 2.384347 8.633153 1.386047 1.385025 24 C 7.896807 7.766723 1.475716 9.250560 9.139629 25 C 4.675792 4.180464 7.306997 5.288305 4.842662 26 C 9.120820 9.131343 2.510309 10.486281 10.498650 27 C 8.067686 7.524263 2.483250 9.374609 8.902692 28 C 10.308938 10.119093 3.780647 11.667221 11.499404 29 C 9.385752 8.689205 3.762905 10.674537 10.056097 30 C 10.429307 9.923377 4.269877 11.754480 11.300953 31 C 11.776663 11.142502 5.705297 13.086866 12.509677 32 H 2.753432 3.844336 4.310442 3.981220 4.814164 33 H 4.137566 4.473234 3.610006 5.461309 5.725484 34 H 2.924511 4.163904 4.685085 4.205066 5.162245 35 H 4.573140 3.832826 4.106375 5.595503 4.991228 36 H 3.389124 2.998912 5.355533 4.175091 3.850433 37 H 4.567125 4.625712 4.322647 5.534434 5.580573 38 H 3.998050 2.878854 4.908495 5.047155 4.192694 39 H 3.350037 1.083006 6.583919 3.865787 2.146102 40 H 2.151686 3.865191 8.644964 1.082420 3.409506 41 H 3.838781 2.163384 8.899942 3.399324 1.083099 42 H 3.403205 4.637587 7.079766 4.051952 5.151333 43 H 7.569223 8.314962 2.211930 8.913817 9.571535 44 H 5.560431 4.719847 8.034838 6.055940 5.273249 45 H 9.259953 9.533222 2.740589 10.625855 10.873237 46 H 7.289254 6.552382 2.671270 8.554103 7.922539 47 H 11.249161 11.154621 4.655520 12.615060 12.532638 48 H 9.710421 8.759418 4.630188 10.945426 10.094103 21 22 23 24 25 21 C 0.000000 22 C 6.879730 0.000000 23 C 4.794244 8.841034 0.000000 24 C 7.831718 2.538568 9.780704 0.000000 25 C 2.090242 7.712167 5.337711 8.008318 0.000000 26 C 8.956363 3.033329 11.088182 1.400292 9.210070 27 C 7.899146 3.763340 9.717085 1.400087 7.713789 28 C 9.984907 4.413439 12.185819 2.421515 10.026723 29 C 9.045120 4.946595 10.946910 2.421522 8.666647 30 C 10.026064 5.209404 12.123477 2.794359 9.781426 31 C 11.257056 6.620918 13.394930 4.229802 10.860588 32 H 4.832042 4.222211 4.842546 5.693605 5.970143 33 H 3.240701 3.837318 6.111861 4.603706 3.883703 34 H 2.645463 4.506844 5.150950 5.941817 4.135718 35 H 6.340947 4.877895 5.741577 4.913139 6.511710 36 H 6.021085 5.792352 4.342319 6.410435 6.494743 37 H 6.910488 4.659012 5.957928 5.393321 7.551697 38 H 3.707469 5.653464 5.091717 5.580990 3.188962 39 H 4.605819 7.257925 3.369882 7.385671 4.197493 40 H 4.711249 8.512588 2.161110 9.970317 6.014926 41 H 5.593913 9.417496 2.143793 9.809651 5.321458 42 H 1.080347 6.925092 4.875322 8.200800 3.149627 43 H 7.618104 1.079845 9.810929 2.943216 8.516099 44 H 3.134324 8.550958 5.900650 8.600385 1.080344 45 H 9.173206 2.746517 11.342645 2.161853 9.651691 46 H 7.210148 4.023732 8.801609 2.145956 6.906278 47 H 10.885162 5.077513 13.182007 3.404453 10.989032 48 H 9.312479 5.884864 11.087673 3.404658 8.695770 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805045 6.145931 8.074118 7.524358 8.389759 33 H 5.744766 4.810760 6.817095 6.048064 6.948064 34 H 7.008064 6.345559 8.214057 7.654759 8.499870 35 H 6.208009 4.753236 7.158067 5.933537 7.041428 36 H 7.668584 6.415667 8.736023 7.653699 8.731069 37 H 6.494393 5.650565 7.607799 6.897189 7.785061 38 H 6.940078 5.166867 7.779490 6.241423 7.477365 39 H 8.778621 6.965428 9.658679 8.037771 9.330823 40 H 11.148116 10.201870 12.377770 11.529019 12.553629 41 H 11.191355 9.445574 12.119483 10.520471 11.815843 42 H 9.257249 8.434567 10.368306 9.638467 10.542396 43 H 2.931362 4.299556 4.260164 5.300619 5.284877 44 H 9.805611 8.155517 10.514856 8.989047 10.142739 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796443 0.000000 33 H 8.261818 3.316116 0.000000 34 H 9.863830 2.595871 1.778730 0.000000 35 H 8.290696 3.058536 4.274452 4.726641 0.000000 36 H 10.018334 2.494292 4.741466 4.533662 1.776111 37 H 9.103943 2.475914 4.896143 4.856740 1.774527 38 H 8.643496 4.034869 2.566634 3.477954 3.475489 39 H 10.481060 4.297697 4.508460 4.620037 3.511447 40 H 13.912688 4.513628 6.141318 4.679870 6.473315 41 H 12.961092 5.788896 6.573282 6.162809 5.544999 42 H 11.821827 4.754459 3.634870 2.541874 6.739230 43 H 6.625176 5.158062 4.668433 5.281220 5.936034 44 H 11.126498 6.907397 4.773582 5.187333 7.119396 45 H 4.584070 6.830942 6.002447 7.062432 6.641857 46 H 4.598855 5.583469 4.264855 5.810418 3.948650 47 H 2.674810 8.949362 7.732900 9.072860 8.159127 48 H 2.675666 8.055522 6.498126 8.157996 6.177717 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975379 4.812365 0.000000 39 H 3.135378 4.678235 2.401712 0.000000 40 H 4.986857 6.192067 6.023753 4.948128 0.000000 41 H 4.510867 6.278316 4.741088 2.495395 4.297308 42 H 6.247454 7.042224 4.523969 5.261167 4.306503 43 H 6.831429 5.626119 6.641794 8.315979 9.351595 44 H 7.182076 8.308156 3.713293 4.573587 6.813185 45 H 7.950693 6.658857 7.493763 9.290989 11.200008 46 H 5.620684 5.092313 4.207814 5.937766 9.433596 47 H 9.705373 8.495273 8.826148 10.719876 13.288445 48 H 7.922172 7.343309 6.295854 8.002680 11.857141 41 42 43 44 45 41 H 0.000000 42 H 6.049572 0.000000 43 H 10.460686 7.595472 0.000000 44 H 5.553257 4.165320 9.357832 0.000000 45 H 11.635333 9.351994 2.297311 10.328833 0.000000 46 H 8.421676 7.814634 4.764757 7.318345 4.294074 47 H 13.172884 11.222055 4.718016 11.487181 2.455935 48 H 10.455774 9.999594 6.316583 8.894918 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833376 0.0627950 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6003657499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5582268587 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 5.33D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3611 233. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000398 -0.000002788 -0.000001948 2 9 0.000000232 -0.000001872 -0.000000478 3 9 -0.000000262 0.000001542 0.000000164 4 8 -0.000000137 0.000001358 0.000000494 5 7 0.000000115 -0.000000757 0.000002601 6 7 0.000000232 -0.000000276 -0.000001322 7 7 -0.000000035 0.000000273 0.000003453 8 7 0.000000074 -0.000000637 0.000004468 9 7 -0.000000123 0.000001744 -0.000000212 10 6 -0.000000129 0.000000083 0.000000167 11 6 -0.000000009 -0.000000273 -0.000001531 12 6 0.000000135 -0.000000950 0.000001213 13 6 -0.000000190 0.000000512 -0.000000049 14 6 -0.000000180 0.000000942 -0.000002557 15 6 -0.000000097 -0.000001096 -0.000001297 16 6 0.000000148 -0.000000508 -0.000000104 17 6 -0.000000096 0.000001893 0.000000575 18 6 0.000000241 -0.000001223 -0.000001231 19 6 0.000000149 -0.000000183 -0.000000010 20 6 -0.000000321 0.000002275 0.000000341 21 6 0.000000486 -0.000001488 0.000003258 22 6 0.000000385 -0.000002635 -0.000001815 23 6 -0.000000230 0.000001232 0.000000078 24 6 -0.000000013 -0.000000617 -0.000001217 25 6 -0.000000107 0.000000543 0.000004496 26 6 0.000000226 -0.000001404 -0.000001513 27 6 -0.000000044 0.000000841 -0.000000579 28 6 0.000000127 -0.000000769 -0.000001414 29 6 -0.000000130 0.000001364 -0.000000140 30 6 0.000000066 0.000000662 -0.000000724 31 6 -0.000000594 0.000001027 -0.000000192 32 1 0.000000193 -0.000001162 -0.000001841 33 1 0.000000185 -0.000001219 0.000001318 34 1 0.000000325 -0.000002084 0.000000786 35 1 -0.000000267 0.000001779 -0.000002234 36 1 -0.000000221 0.000001417 -0.000002543 37 1 -0.000000111 0.000000576 -0.000003647 38 1 -0.000000206 0.000001456 0.000001498 39 1 -0.000000438 0.000002703 0.000000532 40 1 0.000000121 -0.000001028 -0.000000325 41 1 -0.000000501 0.000003377 0.000000573 42 1 0.000000345 -0.000002343 0.000002957 43 1 0.000000487 -0.000003523 -0.000001813 44 1 -0.000000152 0.000001287 0.000005268 45 1 0.000000336 -0.000002524 -0.000001952 46 1 -0.000000196 0.000001440 -0.000000246 47 1 0.000000163 -0.000001473 -0.000001531 48 1 -0.000000378 0.000002504 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005268 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000098 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 41 DE= -1.77D-11 DEPred=-2.13D-11 R= 8.32D-01 Trust test= 8.32D-01 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00078 0.00300 0.00372 0.00463 0.00599 Eigenvalues --- 0.00777 0.01004 0.01182 0.01466 0.01511 Eigenvalues --- 0.01756 0.01861 0.01940 0.02091 0.02100 Eigenvalues --- 0.02152 0.02161 0.02186 0.02196 0.02203 Eigenvalues --- 0.02213 0.02215 0.02219 0.02240 0.02250 Eigenvalues --- 0.02266 0.02277 0.02287 0.02322 0.02482 Eigenvalues --- 0.02513 0.02653 0.02798 0.02975 0.03899 Eigenvalues --- 0.04932 0.05140 0.05379 0.05562 0.05622 Eigenvalues --- 0.05702 0.06013 0.06378 0.06500 0.06978 Eigenvalues --- 0.07637 0.08264 0.08425 0.09318 0.12423 Eigenvalues --- 0.14639 0.15311 0.15569 0.15902 0.15973 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16013 Eigenvalues --- 0.16039 0.16071 0.16131 0.16334 0.17098 Eigenvalues --- 0.17431 0.19283 0.21320 0.21986 0.22243 Eigenvalues --- 0.22733 0.23070 0.23359 0.24016 0.24108 Eigenvalues --- 0.24286 0.24790 0.24908 0.25016 0.25223 Eigenvalues --- 0.25447 0.25647 0.25898 0.26494 0.27434 Eigenvalues --- 0.28475 0.28994 0.29690 0.30843 0.31857 Eigenvalues --- 0.32417 0.33104 0.33316 0.34514 0.34567 Eigenvalues --- 0.34617 0.34706 0.34885 0.35051 0.35257 Eigenvalues --- 0.35486 0.35501 0.35544 0.35591 0.35656 Eigenvalues --- 0.35727 0.35792 0.35983 0.36055 0.36261 Eigenvalues --- 0.36278 0.39759 0.42003 0.42183 0.42595 Eigenvalues --- 0.43186 0.43564 0.44610 0.45853 0.46504 Eigenvalues --- 0.46837 0.47248 0.47407 0.47767 0.47946 Eigenvalues --- 0.48460 0.49291 0.49719 0.50088 0.51955 Eigenvalues --- 0.52620 0.53663 0.55094 0.56390 0.60988 Eigenvalues --- 0.64841 0.65843 1.28074 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.10860460D-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: 0.39701 0.60299 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 0.00000 -0.00000 2.55662 R4 2.53308 0.00000 -0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 -0.00000 0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 -0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 0.00000 0.00000 -0.00000 0.00000 2.19176 R16 2.94525 -0.00000 -0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 -0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 0.00000 2.89528 R20 2.84844 0.00000 -0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 0.00000 0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 -0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 0.00000 -0.00000 2.06469 R28 2.06454 0.00000 -0.00000 0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.461823D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708868 2.595368 2 9 0 -3.549898 -0.981861 1.771364 3 9 0 -6.992975 -0.952903 -1.393272 4 8 0 -0.814895 0.231201 -1.270367 5 7 0 -2.111730 2.017696 0.699434 6 7 0 1.553707 -1.055946 0.250852 7 7 0 -1.844004 2.724645 -0.423024 8 7 0 -3.651473 3.571098 0.626992 9 7 0 8.626135 1.001710 -1.667486 10 6 0 -1.512632 -0.224612 -0.138026 11 6 0 -0.879755 -1.584672 0.284825 12 6 0 -1.359978 0.815573 0.999490 13 6 0 -2.998399 -0.432617 -0.467549 14 6 0 -0.817420 -2.562687 -0.892874 15 6 0 0.487348 -1.413734 0.896258 16 6 0 -3.943221 -0.796311 0.490264 17 6 0 -3.470653 -0.255251 -1.767948 18 6 0 2.655984 -0.987361 1.076716 19 6 0 -5.286856 -0.977082 0.213082 20 6 0 -4.810288 -0.426561 -2.099269 21 6 0 -3.195491 2.528523 1.301669 22 6 0 2.413457 -1.305261 2.384419 23 6 0 -5.696580 -0.784508 -1.096945 24 6 0 3.950458 -0.574592 0.500785 25 6 0 -2.794230 3.643728 -0.420080 26 6 0 5.148905 -0.723975 1.209464 27 6 0 3.985168 -0.018179 -0.783521 28 6 0 6.353263 -0.318273 0.657506 29 6 0 5.184387 0.388999 -1.346559 30 6 0 6.374175 0.241651 -0.625173 31 6 0 7.619625 0.661806 -1.202081 32 1 0 -1.533292 -2.001973 1.055953 33 1 0 -0.304794 1.077924 1.097330 34 1 0 -1.724107 0.427695 1.949757 35 1 0 -0.155894 -2.177021 -1.669258 36 1 0 -1.812398 -2.713205 -1.318440 37 1 0 -0.436366 -3.529168 -0.554816 38 1 0 -1.006741 1.179334 -1.369371 39 1 0 -2.756417 0.018042 -2.534810 40 1 0 -5.984387 -1.255952 0.992386 41 1 0 -5.164701 -0.286476 -3.113109 42 1 0 -3.603699 2.118385 2.213975 43 1 0 3.097932 -1.312018 3.219592 44 1 0 -2.863471 4.390508 -1.197683 45 1 0 5.150330 -1.171950 2.196980 46 1 0 3.058054 0.092321 -1.333327 47 1 0 7.277076 -0.438583 1.211714 48 1 0 5.203457 0.821579 -2.340411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446697 0.000000 3 F 8.750546 4.676596 0.000000 4 O 4.602668 4.266601 6.291731 0.000000 5 N 5.071712 3.494954 6.085264 2.958624 0.000000 6 N 2.560236 5.325808 8.703996 3.095340 4.804574 7 N 5.961690 4.632883 6.401379 2.827422 1.353280 8 N 7.155682 4.695673 5.976094 4.775045 2.188404 9 N 9.349481 12.806874 15.743326 9.480741 11.042477 10 C 3.851525 2.893035 5.669234 1.405986 2.467428 11 C 2.835343 3.114938 6.370762 2.391699 3.829715 12 C 3.661858 2.936377 6.370516 2.406419 1.449229 13 C 5.012729 2.370349 4.133316 2.419268 2.855181 14 C 3.921935 4.130812 6.401506 2.819276 5.019023 15 C 1.745798 4.153515 7.836425 3.015943 4.309137 16 C 5.232018 1.352905 3.587928 3.733902 3.364037 17 C 6.248240 3.613997 3.610243 2.745409 3.619521 18 C 2.534929 6.244641 9.960143 4.363565 5.648346 19 C 6.539248 2.333515 2.343459 4.864052 4.391658 20 C 7.395918 4.108375 2.353634 4.133145 4.592313 21 C 5.938537 3.559356 5.814114 4.190500 1.340958 22 C 1.716103 6.003501 10.142785 5.112772 5.861616 23 C 7.494039 3.588090 1.340450 4.989247 4.891878 24 C 3.982462 7.618108 11.112574 5.147317 6.596177 25 C 7.097029 5.173928 6.301237 4.035603 2.088803 26 C 4.707763 8.720746 12.419820 6.529077 7.777771 27 C 4.968323 8.014570 11.034724 4.831130 6.596674 28 C 6.081623 9.987673 13.517785 7.443192 8.781493 29 C 6.286884 9.374883 12.251165 6.001841 7.750617 30 C 6.760762 10.282393 13.442383 7.217972 8.770377 31 C 8.192099 11.674813 14.702787 8.445781 10.007671 32 H 2.776649 2.370472 6.075145 3.303774 4.076694 33 H 3.337924 3.902274 7.420185 2.565761 2.075214 34 H 3.338706 2.313479 6.390843 3.351786 2.059529 35 H 4.386686 4.978509 6.951282 2.528425 5.199197 36 H 4.789371 3.945041 5.471987 3.109155 5.151974 37 H 3.829592 4.646931 7.094313 3.846515 5.928549 38 H 5.213281 4.582863 6.354684 0.972400 2.490744 39 H 6.454323 4.491387 4.493804 2.326749 3.856756 40 H 6.945962 2.570734 2.607768 5.835693 5.079376 41 H 8.348579 5.191265 2.597027 4.752315 5.400493 42 H 5.815965 3.132144 5.825138 4.845567 2.128366 43 H 2.453221 6.811755 11.101076 6.152354 6.676733 44 H 8.044320 6.176470 6.755969 4.637001 3.129602 45 H 4.442048 8.712706 12.664824 7.040969 8.071803 46 H 4.895417 7.379567 10.105408 3.875950 5.879274 47 H 6.783432 10.855032 14.514986 8.490543 9.718303 48 H 7.107694 9.837699 12.361182 6.141182 8.011449 6 7 8 9 10 6 N 0.000000 7 N 5.127516 0.000000 8 N 6.974591 2.255207 0.000000 9 N 7.611387 10.683680 12.751707 0.000000 10 C 3.200746 2.981467 4.423495 10.326554 0.000000 11 C 2.490471 4.472252 5.863571 10.043050 1.558557 12 C 3.542965 2.429482 3.603141 10.337788 1.548945 13 C 4.650409 3.361980 4.201697 11.773994 1.536019 14 C 3.033253 5.406525 6.925689 10.123522 2.553373 15 C 1.296797 4.929695 6.484666 8.868315 2.546306 16 C 5.508262 4.199755 4.379278 12.879344 2.574753 17 C 5.473651 3.651656 4.517675 12.162333 2.547829 18 C 1.379048 6.023131 7.795243 6.865111 4.408486 19 C 6.841122 5.095159 4.850953 14.178275 3.864487 20 C 6.813195 4.640984 4.975603 13.519019 3.842108 21 C 6.042145 2.199896 1.322903 12.284050 3.533339 22 C 2.313750 6.499835 7.978145 7.767716 4.790063 23 C 7.379492 5.254585 5.111334 14.444939 4.328791 24 C 2.457353 6.731581 8.659794 5.389628 5.511435 25 C 6.437518 1.321988 1.355175 11.788173 4.084862 26 C 3.735585 7.966102 9.809872 4.831765 6.814776 27 C 2.838818 6.452309 8.555158 4.833233 5.539411 28 C 4.872911 8.810339 10.734192 3.509115 7.906576 29 C 4.221543 7.463675 9.596514 3.510561 6.832798 30 C 5.068342 8.587468 10.637986 2.595271 7.915582 31 C 6.469702 9.717125 11.783341 1.159827 9.236669 32 H 3.327570 4.962341 5.977442 10.938610 2.141267 33 H 2.953634 2.718885 4.199690 9.349412 2.163696 34 H 3.978886 3.304609 3.917324 10.979137 2.197513 35 H 2.804704 5.331899 7.108636 9.339613 2.827952 36 H 4.066921 5.511168 6.830766 11.085369 2.770619 37 H 3.275106 6.411630 7.883360 10.192930 3.500308 38 H 3.765301 1.996139 4.086638 9.639125 1.934735 39 H 5.243141 3.552159 4.839662 11.457851 2.711172 40 H 7.577119 5.915345 5.373678 15.021296 4.726319 41 H 7.552836 5.227852 5.582033 13.926106 4.710898 42 H 6.366244 3.227667 2.152016 12.879501 3.923532 43 H 3.356132 7.347518 8.724727 7.732910 5.806319 44 H 7.160557 2.101074 2.149842 11.988149 4.924122 45 H 4.091035 8.424285 10.120924 5.633837 7.123536 46 H 2.468036 5.638081 7.807848 5.651741 4.735014 47 H 5.836209 9.791449 11.655583 3.490587 8.895310 48 H 4.853908 7.547499 9.735251 3.492850 7.144989 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526252 2.528755 0.000000 14 C 1.532114 3.909994 3.078112 0.000000 15 C 1.507330 2.897081 3.869496 2.494696 0.000000 16 C 3.169944 3.087172 1.393689 3.847569 4.491769 17 C 3.562863 3.641473 1.394819 3.623487 4.909771 18 C 3.672237 4.402782 5.887661 4.292491 2.217508 19 C 4.449365 4.387758 2.448824 4.869614 5.830852 20 C 4.740698 4.801025 2.438337 4.686301 6.165439 21 C 4.828559 2.528758 3.455043 6.032550 5.410088 22 C 3.915560 4.544753 6.179273 4.770780 2.436449 23 C 5.074579 5.075571 2.792875 5.197092 6.527615 24 C 4.939419 5.511987 7.017438 5.350464 3.585204 25 C 5.612332 3.474294 4.081730 6.530765 6.170853 26 C 6.159587 6.691776 8.323210 6.587696 4.722709 27 C 5.221374 5.696039 7.002985 5.436114 4.123587 28 C 7.352497 7.803630 9.419788 7.672012 5.972101 29 C 6.582599 6.965244 8.270774 6.703728 5.508379 30 C 7.535454 7.923764 9.398118 7.723666 6.301570 31 C 8.916110 9.246828 10.699520 9.037516 7.718825 32 H 1.093567 2.823436 2.632579 2.150535 2.110573 33 H 2.842563 1.091703 3.462093 4.180640 2.622266 34 H 2.744914 1.089057 2.864843 4.224337 3.064516 35 H 2.166401 4.186604 3.544981 1.090471 2.752860 36 H 2.171144 4.246146 2.707711 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726523 38 H 3.223697 2.422520 2.716315 3.776985 3.753582 39 H 3.747118 3.882959 2.129605 3.621578 4.933987 40 H 5.163910 5.067191 3.424239 5.653256 6.474372 41 H 5.620679 5.709983 3.422457 5.386041 7.020783 42 H 4.985391 2.864712 3.750275 6.271227 5.563174 43 H 4.950676 5.415575 7.178691 5.814338 3.496194 44 H 6.468056 4.457379 4.879942 7.254389 7.021525 45 H 6.339448 6.911464 8.605121 6.862608 4.847033 46 H 4.575704 5.048182 6.140501 4.718301 3.721260 47 H 8.288940 8.730214 10.411788 8.629135 6.866646 48 H 7.048928 7.364351 8.505943 7.056882 6.141200 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627967 6.794394 0.000000 19 C 1.383786 2.782824 7.989661 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503142 4.153030 6.830213 4.224701 4.786070 22 C 6.652384 7.277872 1.367467 8.007324 8.547401 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896800 7.766725 1.475716 9.250554 9.139631 25 C 4.675773 4.180471 7.306998 5.288285 4.842666 26 C 9.120814 9.131346 2.510309 10.486275 10.498652 27 C 8.067675 7.524265 2.483249 9.374601 8.902697 28 C 10.308932 10.119097 3.780646 11.667215 11.499408 29 C 9.385740 8.689209 3.762904 10.674530 10.056104 30 C 10.429297 9.923381 4.269876 11.754473 11.300959 31 C 11.776653 11.142507 5.705296 13.086860 12.509685 32 H 2.753431 3.844323 4.310442 3.981215 4.814151 33 H 4.137565 4.473236 3.609991 5.461309 5.725487 34 H 2.924514 4.163913 4.685060 4.205071 5.162255 35 H 4.573155 3.832828 4.106376 5.595519 4.991233 36 H 3.389145 2.998900 5.355535 4.175110 3.850426 37 H 4.567137 4.625702 4.322651 5.534444 5.580565 38 H 3.998041 2.878847 4.908510 5.047145 4.192686 39 H 3.350037 1.083006 6.583923 3.865787 2.146102 40 H 2.151686 3.865191 8.644956 1.082420 3.409505 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403220 4.637624 7.079735 4.051975 5.151376 43 H 7.569215 8.314963 2.211930 8.913807 9.571533 44 H 5.560407 4.719847 8.034847 6.055913 5.273244 45 H 9.259949 9.533223 2.740588 10.625850 10.873236 46 H 7.289239 6.552383 2.671270 8.554095 7.922544 47 H 11.249157 11.154625 4.655520 12.615056 12.532642 48 H 9.710408 8.759422 4.630188 10.945419 10.094112 21 22 23 24 25 21 C 0.000000 22 C 6.879720 0.000000 23 C 4.794264 8.841028 0.000000 24 C 7.831687 2.538568 9.780703 0.000000 25 C 2.090241 7.712179 5.337701 8.008310 0.000000 26 C 8.956349 3.033330 11.088180 1.400292 9.210084 27 C 7.899086 3.763337 9.717085 1.400087 7.713747 28 C 9.984883 4.413439 12.185819 2.421514 10.026728 29 C 9.045055 4.946591 10.946912 2.421522 8.666600 30 C 10.026017 5.209402 12.123478 2.794358 9.781403 31 C 11.257003 6.620915 13.394932 4.229802 10.860560 32 H 4.832047 4.222211 4.842536 5.693605 5.970140 33 H 3.240698 3.837324 6.111862 4.603677 3.883706 34 H 2.645461 4.506829 5.150958 5.941783 4.135717 35 H 6.340954 4.877892 5.741589 4.913144 6.511711 36 H 6.021098 5.792351 4.342327 6.410441 6.494739 37 H 6.910494 4.659008 5.957929 5.393333 7.551696 38 H 3.707478 5.653487 5.091707 5.581000 3.188967 39 H 4.605852 7.257930 3.369882 7.385677 4.197512 40 H 4.711247 8.512578 2.161110 9.970309 6.014900 41 H 5.593949 9.417496 2.143793 9.809657 5.321470 42 H 1.080347 6.925068 4.875359 8.200758 3.149627 43 H 7.618094 1.079845 9.810922 2.943214 8.516114 44 H 3.134324 8.550977 5.900632 8.600386 1.080344 45 H 9.173211 2.746521 11.342641 2.161853 9.651725 46 H 7.210070 4.023727 8.801609 2.145956 6.906211 47 H 10.885148 5.077514 13.182007 3.404453 10.989050 48 H 9.312397 5.884859 11.087675 3.404658 8.695700 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805043 6.145934 8.074116 7.524362 8.389760 33 H 5.744758 4.810698 6.817076 6.048001 6.948021 34 H 7.008044 6.345505 8.214030 7.654703 8.499827 35 H 6.208001 4.753264 7.158065 5.933565 7.041441 36 H 7.668578 6.415689 8.736022 7.653722 8.731081 37 H 6.494386 5.650603 7.607801 6.897228 7.785082 38 H 6.940098 5.166857 7.779506 6.241412 7.477366 39 H 8.778627 6.965435 9.658688 8.037780 9.330832 40 H 11.148109 10.201860 12.377762 11.529009 12.553620 41 H 11.191360 9.445584 12.119490 10.520484 11.815854 42 H 9.257221 8.434500 10.368268 9.638393 10.542337 43 H 2.931365 4.299549 4.260163 5.300612 5.284872 44 H 9.805635 8.155483 10.514872 8.989008 10.142726 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261771 3.316125 0.000000 34 H 9.863783 2.595878 1.778730 0.000000 35 H 8.290711 3.058536 4.274442 4.726638 0.000000 36 H 10.018348 2.494292 4.741464 4.533670 1.776111 37 H 9.103967 2.475914 4.896141 4.856741 1.774528 38 H 8.643496 4.034869 2.566638 3.477957 3.475484 39 H 10.481071 4.297682 4.508464 4.620046 3.511439 40 H 13.912679 4.513627 6.141317 4.679873 6.473334 41 H 12.961106 5.788880 6.573286 6.162819 5.545000 42 H 11.821762 4.754466 3.634863 2.541871 6.739241 43 H 6.625170 5.158062 4.668443 5.281206 5.936031 44 H 11.126479 6.907392 4.773587 5.187332 7.119396 45 H 4.584070 6.830936 6.002461 7.062427 6.641835 46 H 4.598855 5.583474 4.264769 5.810351 3.948699 47 H 2.674809 8.949359 7.732892 9.072841 8.159117 48 H 2.675666 8.055528 6.498046 8.157931 6.177758 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975366 4.812361 0.000000 39 H 3.135353 4.678217 2.401710 0.000000 40 H 4.986883 6.192082 6.023742 4.948128 0.000000 41 H 4.510852 6.278302 4.741081 2.495395 4.297308 42 H 6.247477 7.042234 4.523978 5.261206 4.306519 43 H 6.831427 5.626115 6.641819 8.315984 9.351583 44 H 7.182066 8.308152 3.713296 4.573601 6.813152 45 H 7.950674 6.658831 7.493792 9.290994 11.200001 46 H 5.620720 5.092370 4.207785 5.937773 9.433585 47 H 9.705365 8.495265 8.826170 10.719884 13.288438 48 H 7.922206 7.343361 6.295830 8.002691 11.857130 41 42 43 44 45 41 H 0.000000 42 H 6.049620 0.000000 43 H 10.460685 7.595445 0.000000 44 H 5.553260 4.165320 9.357855 0.000000 45 H 11.635333 9.351984 2.297323 10.328876 0.000000 46 H 8.421687 7.814553 4.764749 7.318284 4.294074 47 H 13.172890 11.222026 4.718019 11.487210 2.455937 48 H 10.455791 9.999507 6.316574 8.894853 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833376 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6009355528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5587966590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 0.000002 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2588 176. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2901 1143. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000332 -0.000002781 -0.000001861 2 9 0.000000279 -0.000001894 -0.000000368 3 9 -0.000000336 0.000001556 0.000000130 4 8 -0.000000286 0.000001338 0.000000372 5 7 0.000000016 -0.000000731 0.000002792 6 7 -0.000000167 -0.000000297 -0.000001189 7 7 -0.000000132 0.000000503 0.000003212 8 7 0.000000166 -0.000000766 0.000004393 9 7 -0.000000323 0.000001659 -0.000000150 10 6 0.000000061 0.000000149 0.000000191 11 6 0.000000098 -0.000000303 -0.000001386 12 6 0.000000226 -0.000001195 0.000001084 13 6 -0.000000059 0.000000475 0.000000130 14 6 -0.000000166 0.000000951 -0.000002545 15 6 0.000000303 -0.000000978 -0.000001652 16 6 0.000000144 -0.000000483 -0.000000158 17 6 -0.000000335 0.000001950 0.000000284 18 6 0.000000132 -0.000001173 -0.000001427 19 6 -0.000000202 -0.000000194 -0.000000313 20 6 -0.000000370 0.000002263 0.000000402 21 6 0.000000276 -0.000001484 0.000003378 22 6 0.000000381 -0.000002692 -0.000001609 23 6 0.000000072 0.000001193 0.000000322 24 6 0.000000124 -0.000000627 -0.000001129 25 6 0.000000069 0.000000594 0.000004480 26 6 0.000000229 -0.000001332 -0.000001504 27 6 -0.000000157 0.000000754 -0.000000554 28 6 0.000000034 -0.000000758 -0.000001326 29 6 -0.000000067 0.000001350 -0.000000237 30 6 -0.000000067 0.000000578 -0.000000627 31 6 -0.000000116 0.000001219 -0.000000382 32 1 0.000000170 -0.000001181 -0.000001796 33 1 0.000000206 -0.000001199 0.000001320 34 1 0.000000289 -0.000002122 0.000000818 35 1 -0.000000298 0.000001759 -0.000002203 36 1 -0.000000254 0.000001409 -0.000002564 37 1 -0.000000122 0.000000561 -0.000003649 38 1 -0.000000133 0.000001483 0.000001569 39 1 -0.000000335 0.000002764 0.000000573 40 1 0.000000198 -0.000001041 -0.000000304 41 1 -0.000000482 0.000003392 0.000000611 42 1 0.000000340 -0.000002371 0.000002951 43 1 0.000000510 -0.000003548 -0.000001792 44 1 -0.000000149 0.000001310 0.000005282 45 1 0.000000328 -0.000002450 -0.000001943 46 1 -0.000000235 0.000001367 -0.000000295 47 1 0.000000178 -0.000001404 -0.000001498 48 1 -0.000000367 0.000002428 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005282 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000041 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 42 DE= 5.91D-12 DEPred=-5.46D-11 R=-1.08D-01 Trust test=-1.08D-01 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00125 0.00290 0.00326 0.00457 0.00581 Eigenvalues --- 0.00801 0.00976 0.01205 0.01456 0.01499 Eigenvalues --- 0.01730 0.01846 0.01936 0.02069 0.02101 Eigenvalues --- 0.02152 0.02159 0.02169 0.02196 0.02203 Eigenvalues --- 0.02212 0.02215 0.02219 0.02238 0.02252 Eigenvalues --- 0.02264 0.02278 0.02287 0.02324 0.02476 Eigenvalues --- 0.02507 0.02621 0.02744 0.02924 0.03888 Eigenvalues --- 0.04943 0.05175 0.05327 0.05526 0.05619 Eigenvalues --- 0.05694 0.05914 0.06343 0.06491 0.06917 Eigenvalues --- 0.07688 0.08254 0.08365 0.09303 0.12399 Eigenvalues --- 0.14238 0.14933 0.15560 0.15890 0.15954 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16010 Eigenvalues --- 0.16022 0.16062 0.16128 0.16331 0.17086 Eigenvalues --- 0.17512 0.19295 0.19972 0.21732 0.21991 Eigenvalues --- 0.22696 0.22750 0.23334 0.23945 0.24064 Eigenvalues --- 0.24151 0.24772 0.24874 0.24985 0.25093 Eigenvalues --- 0.25297 0.25595 0.25893 0.26500 0.27282 Eigenvalues --- 0.28502 0.28790 0.29640 0.30790 0.31693 Eigenvalues --- 0.32491 0.32866 0.32992 0.34508 0.34553 Eigenvalues --- 0.34613 0.34694 0.34888 0.35009 0.35097 Eigenvalues --- 0.35477 0.35488 0.35512 0.35592 0.35646 Eigenvalues --- 0.35717 0.35761 0.35983 0.36051 0.36183 Eigenvalues --- 0.36325 0.39944 0.42001 0.42132 0.42606 Eigenvalues --- 0.42929 0.43572 0.44413 0.45815 0.46301 Eigenvalues --- 0.46769 0.47023 0.47364 0.47759 0.47823 Eigenvalues --- 0.48325 0.48982 0.49491 0.49977 0.51999 Eigenvalues --- 0.52487 0.53577 0.54882 0.56349 0.61089 Eigenvalues --- 0.64873 0.65717 1.28155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.71596844D-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: 0.78291 0.21709 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 -0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 -0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 0.00000 2.90266 R19 2.89528 0.00000 -0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 -0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 0.00000 -0.00000 2.62783 R31 2.04658 0.00000 -0.00000 0.00000 0.00000 2.04658 R32 2.58414 0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 -0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 0.00000 -0.00000 0.00000 2.64617 R41 2.64578 0.00000 -0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 0.00000 -0.00000 0.00000 0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 -0.00000 0.00000 0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 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-2.99575 D43 1.20341 -0.00000 -0.00000 -0.00000 -0.00000 1.20340 D44 -0.90348 -0.00000 -0.00000 -0.00000 -0.00000 -0.90348 D45 -0.88602 0.00000 -0.00000 0.00000 -0.00000 -0.88602 D46 -2.97005 0.00000 -0.00000 -0.00000 -0.00000 -2.97005 D47 1.20625 0.00000 -0.00000 -0.00000 -0.00000 1.20625 D48 -3.06601 0.00000 -0.00000 -0.00000 -0.00000 -3.06601 D49 0.07039 -0.00000 -0.00000 -0.00000 -0.00000 0.07039 D50 1.15480 -0.00000 -0.00000 -0.00000 -0.00000 1.15480 D51 -1.99198 -0.00000 -0.00000 -0.00000 -0.00000 -1.99199 D52 -0.96379 0.00000 -0.00000 -0.00000 -0.00000 -0.96380 D53 2.17261 -0.00000 -0.00000 -0.00000 -0.00000 2.17260 D54 1.11837 -0.00000 -0.00000 0.00000 -0.00000 1.11837 D55 -0.98362 -0.00000 -0.00000 0.00000 -0.00000 -0.98362 D56 -3.07213 -0.00000 -0.00000 0.00000 -0.00000 -3.07213 D57 -1.07085 0.00000 -0.00000 0.00000 0.00000 -1.07085 D58 3.11035 0.00000 -0.00000 0.00000 0.00000 3.11035 D59 1.02184 0.00000 -0.00000 0.00000 0.00000 1.02184 D60 -3.12354 -0.00000 -0.00000 0.00000 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-0.00000 0.00000 0.00000 -3.13860 D115 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 0.00000 -0.00000 0.00000 -0.00000 0.00088 D117 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 0.00000 -0.00000 0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 -0.00000 0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 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 0.000009 0.000004 NO Predicted change in Energy=-5.703539D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758886 -1.708860 2.595371 2 9 0 -3.549901 -0.981872 1.771362 3 9 0 -6.992973 -0.952902 -1.393281 4 8 0 -0.814894 0.231205 -1.270360 5 7 0 -2.111736 2.017695 0.699440 6 7 0 1.553708 -1.055944 0.250853 7 7 0 -1.844001 2.724650 -0.423013 8 7 0 -3.651484 3.571091 0.626987 9 7 0 8.626137 1.001699 -1.667496 10 6 0 -1.512632 -0.224610 -0.138022 11 6 0 -0.879754 -1.584670 0.284829 12 6 0 -1.359983 0.815573 0.999496 13 6 0 -2.998398 -0.432616 -0.467548 14 6 0 -0.817419 -2.562685 -0.892871 15 6 0 0.487350 -1.413730 0.896261 16 6 0 -3.943222 -0.796317 0.490261 17 6 0 -3.470650 -0.255244 -1.767947 18 6 0 2.655986 -0.987358 1.076717 19 6 0 -5.286856 -0.977087 0.213076 20 6 0 -4.810284 -0.426553 -2.099271 21 6 0 -3.195505 2.528515 1.301664 22 6 0 2.413460 -1.305256 2.384421 23 6 0 -5.696578 -0.784507 -1.096950 24 6 0 3.950460 -0.574592 0.500784 25 6 0 -2.794230 3.643730 -0.420074 26 6 0 5.148907 -0.723968 1.209465 27 6 0 3.985170 -0.018188 -0.783527 28 6 0 6.353264 -0.318269 0.657504 29 6 0 5.184389 0.388987 -1.346566 30 6 0 6.374177 0.241645 -0.625179 31 6 0 7.619627 0.661798 -1.202089 32 1 0 -1.533290 -2.001972 1.055957 33 1 0 -0.304800 1.077925 1.097342 34 1 0 -1.724116 0.427693 1.949761 35 1 0 -0.155894 -2.177018 -1.669255 36 1 0 -1.812397 -2.713203 -1.318436 37 1 0 -0.436364 -3.529166 -0.554813 38 1 0 -1.006735 1.179339 -1.369360 39 1 0 -2.756413 0.018055 -2.534806 40 1 0 -5.984388 -1.255962 0.992377 41 1 0 -5.164696 -0.286463 -3.113111 42 1 0 -3.603722 2.118371 2.213964 43 1 0 3.097935 -1.312012 3.219593 44 1 0 -2.863466 4.390514 -1.197675 45 1 0 5.150331 -1.171936 2.196984 46 1 0 3.058056 0.092307 -1.333334 47 1 0 7.277077 -0.438575 1.211713 48 1 0 5.203460 0.821560 -2.340422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446700 0.000000 3 F 8.750550 4.676596 0.000000 4 O 4.602664 4.266601 6.291731 0.000000 5 N 5.071710 3.494959 6.085261 2.958624 0.000000 6 N 2.560235 5.325810 8.703996 3.095338 4.804577 7 N 5.961684 4.632891 6.401384 2.827424 1.353280 8 N 7.155682 4.695677 5.976081 4.775040 2.188404 9 N 9.349482 12.806880 15.743323 9.480740 11.042488 10 C 3.851523 2.893035 5.669234 1.405986 2.467428 11 C 2.835342 3.114936 6.370763 2.391699 3.829715 12 C 3.661855 2.936379 6.370515 2.406420 1.449229 13 C 5.012729 2.370349 4.133316 2.419268 2.855181 14 C 3.921936 4.130806 6.401505 2.819278 5.019023 15 C 1.745798 4.153516 7.836427 3.015941 4.309138 16 C 5.232021 1.352905 3.587928 3.733902 3.364039 17 C 6.248241 3.613997 3.610243 2.745409 3.619516 18 C 2.534929 6.244645 9.960145 4.363562 5.648350 19 C 6.539252 2.333515 2.343459 4.864052 4.391658 20 C 7.395920 4.108375 2.353634 4.133144 4.592308 21 C 5.938538 3.559358 5.814099 4.190495 1.340958 22 C 1.716103 6.003506 10.142788 5.112768 5.861617 23 C 7.494043 3.588090 1.340451 4.989247 4.891876 24 C 3.982462 7.618113 11.112574 5.147315 6.596183 25 C 7.097025 5.173937 6.301237 4.035602 2.088803 26 C 4.707763 8.720751 12.419820 6.529074 7.777775 27 C 4.968323 8.014576 11.034723 4.831130 6.596686 28 C 6.081623 9.987678 13.517785 7.443190 8.781498 29 C 6.286884 9.374889 12.251163 6.001841 7.750630 30 C 6.760762 10.282398 13.442381 7.217971 8.770387 31 C 8.192099 11.674819 14.702784 8.445781 10.007682 32 H 2.776649 2.370470 6.075150 3.303774 4.076693 33 H 3.337917 3.902275 7.420183 2.565763 2.075214 34 H 3.338708 2.313480 6.390839 3.351786 2.059529 35 H 4.386688 4.978503 6.951278 2.528426 5.199197 36 H 4.789372 3.945031 5.471985 3.109158 5.151973 37 H 3.829595 4.646924 7.094314 3.846516 5.928549 38 H 5.213273 4.582866 6.354688 0.972400 2.490743 39 H 6.454322 4.491387 4.493804 2.326747 3.856749 40 H 6.945966 2.570733 2.607768 5.835693 5.079378 41 H 8.348581 5.191265 2.597027 4.752314 5.400486 42 H 5.815971 3.132140 5.825114 4.845562 2.128366 43 H 2.453221 6.811760 11.101080 6.152351 6.676735 44 H 8.044314 6.176480 6.755973 4.637001 3.129602 45 H 4.442048 8.712710 12.664826 7.040965 8.071803 46 H 4.895418 7.379573 10.105406 3.875952 5.879289 47 H 6.783432 10.855036 14.514987 8.490541 9.718307 48 H 7.107694 9.837705 12.361179 6.141183 8.011466 6 7 8 9 10 6 N 0.000000 7 N 5.127515 0.000000 8 N 6.974593 2.255207 0.000000 9 N 7.611387 10.683683 12.751722 0.000000 10 C 3.200747 2.981470 4.423491 10.326556 0.000000 11 C 2.490471 4.472254 5.863569 10.043049 1.558557 12 C 3.542970 2.429482 3.603141 10.337799 1.548945 13 C 4.650410 3.361986 4.201690 11.773995 1.536019 14 C 3.033252 5.406528 6.925684 10.123519 2.553372 15 C 1.296797 4.929693 6.484667 8.868314 2.546306 16 C 5.508263 4.199762 4.379276 12.879346 2.574753 17 C 5.473651 3.651658 4.517660 12.162329 2.547829 18 C 1.379048 6.023129 7.795248 6.865111 4.408486 19 C 6.841123 5.095166 4.850947 14.178276 3.864487 20 C 6.813194 4.640987 4.975586 13.519014 3.842108 21 C 6.042150 2.199896 1.322903 12.284067 3.533335 22 C 2.313750 6.499830 7.978150 7.767717 4.790063 23 C 7.379492 5.254591 5.111321 14.444937 4.328791 24 C 2.457353 6.731580 8.659802 5.389628 5.511436 25 C 6.437518 1.321988 1.355175 11.788179 4.084862 26 C 3.735586 7.966098 9.809878 4.831765 6.814776 27 C 2.838818 6.452315 8.555172 4.833233 5.539414 28 C 4.872912 8.810337 10.734200 3.509115 7.906577 29 C 4.221542 7.463682 9.596529 3.510561 6.832801 30 C 5.068342 8.587470 10.637999 2.595271 7.915584 31 C 6.469702 9.717128 11.783355 1.159827 9.236672 32 H 3.327569 4.962343 5.977440 10.938610 2.141268 33 H 2.953640 2.718882 4.199691 9.349426 2.163696 34 H 3.978894 3.304609 3.917325 10.979151 2.197513 35 H 2.804704 5.331902 7.108631 9.339610 2.827951 36 H 4.066921 5.511173 6.830759 11.085366 2.770619 37 H 3.275105 6.411632 7.883356 10.192925 3.500308 38 H 3.765296 1.996140 4.086634 9.639122 1.934735 39 H 5.243140 3.552158 4.839644 11.457845 2.711172 40 H 7.577120 5.915353 5.373676 15.021298 4.726319 41 H 7.552835 5.227853 5.582013 13.926099 4.710898 42 H 6.366252 3.227668 2.152016 12.879524 3.923526 43 H 3.356132 7.347513 8.724733 7.732911 5.806319 44 H 7.160555 2.101074 2.149842 11.988151 4.924123 45 H 4.091036 8.424278 10.120927 5.633837 7.123535 46 H 2.468034 5.638092 7.807864 5.651741 4.735018 47 H 5.836210 9.791444 11.655590 3.490587 8.895310 48 H 4.853907 7.547510 9.735269 3.492850 7.144993 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909994 3.078110 0.000000 15 C 1.507329 2.897083 3.869496 2.494696 0.000000 16 C 3.169943 3.087172 1.393689 3.847564 4.491771 17 C 3.562865 3.641471 1.394819 3.623489 4.909772 18 C 3.672237 4.402787 5.887661 4.292491 2.217508 19 C 4.449366 4.387758 2.448824 4.869610 5.830854 20 C 4.740700 4.801022 2.438337 4.686302 6.165441 21 C 4.828556 2.528758 3.455034 6.032544 5.410090 22 C 3.915560 4.544755 6.179274 4.770780 2.436449 23 C 5.074581 5.075569 2.792875 5.197091 6.527616 24 C 4.939419 5.511994 7.017439 5.350463 3.585204 25 C 5.612332 3.474294 4.081732 6.530765 6.170852 26 C 6.159587 6.691780 8.323211 6.587696 4.722709 27 C 5.221373 5.696051 7.002986 5.436109 4.123587 28 C 7.352497 7.803636 9.419788 7.672012 5.972101 29 C 6.582599 6.965256 8.270775 6.703724 5.508379 30 C 7.535453 7.923774 9.398119 7.723664 6.301570 31 C 8.916110 9.246839 10.699521 9.037513 7.718825 32 H 1.093567 2.823434 2.632582 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180642 2.622267 34 H 2.744914 1.089057 2.864841 4.224336 3.064520 35 H 2.166401 4.186605 3.544978 1.090471 2.752861 36 H 2.171145 4.246145 2.707708 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726523 38 H 3.223696 2.422518 2.716319 3.776987 3.753577 39 H 3.747122 3.882956 2.129605 3.621583 4.933987 40 H 5.163909 5.067191 3.424239 5.653251 6.474374 41 H 5.620682 5.709979 3.422457 5.386044 7.020785 42 H 4.985387 2.864713 3.750262 6.271219 5.563178 43 H 4.950675 5.415577 7.178692 5.814339 3.496194 44 H 6.468057 4.457379 4.879946 7.254390 7.021523 45 H 6.339449 6.911466 8.605122 6.862611 4.847034 46 H 4.575703 5.048197 6.140503 4.718294 3.721260 47 H 8.288941 8.730219 10.411788 8.629136 6.866646 48 H 7.048927 7.364365 8.505944 7.056876 6.141199 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627969 6.794393 0.000000 19 C 1.383786 2.782825 7.989664 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503136 4.153015 6.830221 4.224692 4.786053 22 C 6.652387 7.277873 1.367467 8.007328 8.547402 23 C 2.365087 2.384347 8.633152 1.386047 1.385025 24 C 7.896802 7.766724 1.475716 9.250556 9.139630 25 C 4.675778 4.180467 7.306998 5.288290 4.842662 26 C 9.120817 9.131344 2.510309 10.486277 10.498651 27 C 8.067677 7.524263 2.483250 9.374603 8.902694 28 C 10.308934 10.119095 3.780646 11.667217 11.499406 29 C 9.385743 8.689206 3.762905 10.674532 10.056101 30 C 10.429300 9.923379 4.269876 11.754475 11.300956 31 C 11.776656 11.142505 5.705296 13.086861 12.509681 32 H 2.753432 3.844328 4.310441 3.981218 4.814156 33 H 4.137565 4.473235 3.609996 5.461309 5.725485 34 H 2.924512 4.163909 4.685069 4.205069 5.162251 35 H 4.573150 3.832827 4.106376 5.595514 4.991231 36 H 3.389137 2.998904 5.355535 4.175104 3.850428 37 H 4.567133 4.625706 4.322650 5.534441 5.580568 38 H 3.998045 2.878850 4.908503 5.047149 4.192689 39 H 3.350037 1.083006 6.583921 3.865787 2.146102 40 H 2.151686 3.865191 8.644959 1.082420 3.409506 41 H 3.838781 2.163384 8.899943 3.399324 1.083099 42 H 3.403207 4.637604 7.079748 4.051957 5.151352 43 H 7.569219 8.314964 2.211930 8.913812 9.571535 44 H 5.560414 4.719846 8.034844 6.055921 5.273245 45 H 9.259952 9.533222 2.740588 10.625853 10.873236 46 H 7.289242 6.552381 2.671270 8.554096 7.922541 47 H 11.249159 11.154623 4.655520 12.615058 12.532640 48 H 9.710410 8.759419 4.630188 10.945420 10.094107 21 22 23 24 25 21 C 0.000000 22 C 6.879727 0.000000 23 C 4.794250 8.841031 0.000000 24 C 7.831698 2.538568 9.780703 0.000000 25 C 2.090242 7.712177 5.337702 8.008312 0.000000 26 C 8.956359 3.033330 11.088181 1.400292 9.210082 27 C 7.899102 3.763337 9.717084 1.400087 7.713754 28 C 9.984895 4.413439 12.185819 2.421514 10.026727 29 C 9.045073 4.946592 10.946910 2.421522 8.666609 30 C 10.026032 5.209402 12.123477 2.794359 9.781408 31 C 11.257020 6.620916 13.394930 4.229802 10.860566 32 H 4.832043 4.222210 4.842540 5.693605 5.970141 33 H 3.240700 3.837324 6.111861 4.603686 3.883705 34 H 2.645462 4.506836 5.150955 5.941794 4.135717 35 H 6.340949 4.877892 5.741585 4.913143 6.511710 36 H 6.021090 5.792351 4.342324 6.410440 6.494740 37 H 6.910490 4.659009 5.957929 5.393330 7.551696 38 H 3.707474 5.653478 5.091711 5.580994 3.188966 39 H 4.605835 7.257928 3.369882 7.385674 4.197504 40 H 4.711241 8.512582 2.161110 9.970312 6.014907 41 H 5.593930 9.417496 2.143793 9.809654 5.321463 42 H 1.080347 6.925081 4.875336 8.200774 3.149627 43 H 7.618102 1.079845 9.810925 2.943214 8.516112 44 H 3.134324 8.550973 5.900637 8.600385 1.080344 45 H 9.173218 2.746520 11.342643 2.161853 9.651719 46 H 7.210088 4.023728 8.801608 2.145956 6.906222 47 H 10.885159 5.077514 13.182007 3.404453 10.989047 48 H 9.312416 5.884860 11.087673 3.404658 8.695713 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805043 6.145933 8.074116 7.524361 8.389760 33 H 5.744763 4.810714 6.817084 6.048018 6.948034 34 H 7.008053 6.345519 8.214040 7.654719 8.499840 35 H 6.208003 4.753259 7.158065 5.933560 7.041438 36 H 7.668578 6.415686 8.736022 7.653718 8.731079 37 H 6.494387 5.650596 7.607800 6.897221 7.785078 38 H 6.940090 5.166855 7.779499 6.241410 7.477362 39 H 8.778624 6.965431 9.658684 8.037776 9.330827 40 H 11.148112 10.201863 12.377765 11.529011 12.553623 41 H 11.191357 9.445580 12.119487 10.520479 11.815850 42 H 9.257236 8.434519 10.368286 9.638415 10.542358 43 H 2.931365 4.299550 4.260164 5.300613 5.284873 44 H 9.805629 8.155488 10.514867 8.989013 10.142727 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261784 3.316122 0.000000 34 H 9.863797 2.595876 1.778730 0.000000 35 H 8.290708 3.058536 4.274446 4.726639 0.000000 36 H 10.018345 2.494292 4.741465 4.533667 1.776111 37 H 9.103962 2.475914 4.896143 4.856741 1.774527 38 H 8.643492 4.034869 2.566635 3.477956 3.475486 39 H 10.481065 4.297688 4.508462 4.620042 3.511441 40 H 13.912681 4.513629 6.141317 4.679871 6.473328 41 H 12.961100 5.788887 6.573284 6.162815 5.544999 42 H 11.821784 4.754461 3.634868 2.541872 6.739234 43 H 6.625171 5.158062 4.668442 5.281214 5.936031 44 H 11.126481 6.907394 4.773585 5.187333 7.119396 45 H 4.584070 6.830936 6.002461 7.062433 6.641839 46 H 4.598855 5.583474 4.264790 5.810368 3.948690 47 H 2.674809 8.949359 7.732897 9.072850 8.159119 48 H 2.675666 8.055527 6.498066 8.157947 6.177751 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975371 4.812362 0.000000 39 H 3.135362 4.678223 2.401711 0.000000 40 H 4.986874 6.192078 6.023747 4.948128 0.000000 41 H 4.510857 6.278307 4.741084 2.495395 4.297308 42 H 6.247464 7.042227 4.523973 5.261186 4.306503 43 H 6.831427 5.626115 6.641810 8.315983 9.351589 44 H 7.182069 8.308154 3.713295 4.573596 6.813162 45 H 7.950677 6.658835 7.493783 9.290991 11.200005 46 H 5.620714 5.092360 4.207787 5.937769 9.433587 47 H 9.705366 8.495265 8.826162 10.719880 13.288441 48 H 7.922200 7.343352 6.295831 8.002685 11.857132 41 42 43 44 45 41 H 0.000000 42 H 6.049595 0.000000 43 H 10.460686 7.595461 0.000000 44 H 5.553257 4.165320 9.357850 0.000000 45 H 11.635333 9.351998 2.297321 10.328867 0.000000 46 H 8.421682 7.814573 4.764750 7.318293 4.294074 47 H 13.172887 11.222043 4.718019 11.487204 2.455936 48 H 10.455784 9.999530 6.316575 8.894863 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833378 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6009265325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5587876253 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2382 721. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000404 -0.000002935 -0.000001902 2 9 0.000000259 -0.000001888 -0.000000427 3 9 -0.000000259 0.000001539 0.000000153 4 8 -0.000000172 0.000001390 0.000000456 5 7 0.000000064 -0.000000721 0.000002556 6 7 0.000000159 -0.000000310 -0.000001285 7 7 0.000000001 0.000000370 0.000003258 8 7 0.000000271 -0.000000534 0.000004656 9 7 -0.000000283 0.000001690 -0.000000134 10 6 -0.000000034 0.000000110 0.000000107 11 6 0.000000009 -0.000000291 -0.000001482 12 6 0.000000151 -0.000001088 0.000001160 13 6 -0.000000124 0.000000523 0.000000093 14 6 -0.000000162 0.000000920 -0.000002533 15 6 0.000000030 -0.000000978 -0.000001431 16 6 0.000000128 -0.000000510 -0.000000108 17 6 -0.000000272 0.000001903 0.000000364 18 6 0.000000252 -0.000001213 -0.000001325 19 6 0.000000003 -0.000000184 -0.000000112 20 6 -0.000000297 0.000002281 0.000000371 21 6 0.000000272 -0.000001384 0.000003340 22 6 0.000000370 -0.000002564 -0.000001762 23 6 -0.000000157 0.000001238 0.000000130 24 6 0.000000038 -0.000000625 -0.000001157 25 6 -0.000000142 0.000000311 0.000004438 26 6 0.000000099 -0.000001403 -0.000001511 27 6 -0.000000131 0.000000759 -0.000000474 28 6 0.000000093 -0.000000875 -0.000001101 29 6 -0.000000354 0.000001399 -0.000000329 30 6 -0.000000151 0.000000577 -0.000000624 31 6 0.000000056 0.000001258 -0.000000497 32 1 0.000000149 -0.000001151 -0.000001820 33 1 0.000000185 -0.000001192 0.000001308 34 1 0.000000310 -0.000002120 0.000000840 35 1 -0.000000271 0.000001784 -0.000002228 36 1 -0.000000227 0.000001420 -0.000002539 37 1 -0.000000118 0.000000575 -0.000003637 38 1 -0.000000189 0.000001472 0.000001527 39 1 -0.000000402 0.000002696 0.000000553 40 1 0.000000144 -0.000001021 -0.000000308 41 1 -0.000000485 0.000003364 0.000000597 42 1 0.000000387 -0.000002337 0.000002971 43 1 0.000000481 -0.000003527 -0.000001813 44 1 -0.000000144 0.000001281 0.000005273 45 1 0.000000351 -0.000002466 -0.000001990 46 1 -0.000000177 0.000001400 -0.000000272 47 1 0.000000225 -0.000001424 -0.000001513 48 1 -0.000000342 0.000002483 0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005273 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000070 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 43 DE= -7.73D-12 DEPred=-5.70D-12 R= 1.36D+00 Trust test= 1.36D+00 RLast= 3.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00103 0.00296 0.00360 0.00461 0.00641 Eigenvalues --- 0.00786 0.01001 0.01187 0.01459 0.01511 Eigenvalues --- 0.01768 0.01882 0.01936 0.02091 0.02100 Eigenvalues --- 0.02152 0.02160 0.02180 0.02197 0.02204 Eigenvalues --- 0.02213 0.02217 0.02223 0.02240 0.02250 Eigenvalues --- 0.02268 0.02277 0.02287 0.02328 0.02477 Eigenvalues --- 0.02513 0.02619 0.02759 0.02933 0.03904 Eigenvalues --- 0.04949 0.05118 0.05340 0.05528 0.05620 Eigenvalues --- 0.05694 0.05929 0.06339 0.06489 0.06998 Eigenvalues --- 0.07652 0.08240 0.08381 0.09309 0.12364 Eigenvalues --- 0.14675 0.15210 0.15614 0.15828 0.15957 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16023 0.16056 0.16131 0.16337 0.17075 Eigenvalues --- 0.17587 0.19276 0.20083 0.21961 0.22071 Eigenvalues --- 0.22634 0.23058 0.23359 0.23851 0.24110 Eigenvalues --- 0.24185 0.24758 0.24867 0.24937 0.25080 Eigenvalues --- 0.25266 0.25654 0.25905 0.26549 0.27183 Eigenvalues --- 0.28462 0.28854 0.29636 0.30342 0.31866 Eigenvalues --- 0.32093 0.32744 0.33103 0.34511 0.34557 Eigenvalues --- 0.34615 0.34699 0.34868 0.35057 0.35134 Eigenvalues --- 0.35457 0.35487 0.35512 0.35577 0.35649 Eigenvalues --- 0.35716 0.35773 0.35980 0.36053 0.36150 Eigenvalues --- 0.36284 0.39977 0.41961 0.42188 0.42590 Eigenvalues --- 0.43092 0.43546 0.44609 0.45862 0.46250 Eigenvalues --- 0.46770 0.47092 0.47293 0.47751 0.47869 Eigenvalues --- 0.48355 0.49157 0.49543 0.50049 0.51916 Eigenvalues --- 0.52509 0.53639 0.54906 0.56367 0.60713 Eigenvalues --- 0.64743 0.65185 1.28004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.24199488D-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: 0.40479 0.59521 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 -0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 -0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 0.00000 2.45059 R11 2.60602 0.00000 -0.00000 0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 -0.00000 0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 -0.00000 0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 0.00000 2.92708 R18 2.90266 0.00000 -0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 -0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 0.00000 -0.00000 0.00000 2.84844 R21 2.06654 0.00000 -0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 -0.00000 0.00000 -0.00000 2.06302 R23 2.05802 0.00000 -0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 -0.00000 0.00000 -0.00000 2.63583 R26 2.06069 0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 0.00000 -0.00000 2.06469 R28 2.06454 0.00000 -0.00000 0.00000 -0.00000 2.06454 R29 2.61498 0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 0.00000 0.00000 2.58414 R33 2.78870 -0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61925 0.00000 0.00000 -0.00000 0.00000 2.61925 R35 2.04548 0.00000 0.00000 -0.00000 0.00000 2.04548 R36 2.61732 0.00000 -0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 0.00000 -0.00000 0.00000 2.04676 R38 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 -0.00000 0.00000 -0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 -0.00000 -0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 -0.00000 0.00000 0.00000 2.61912 R46 2.04757 -0.00000 -0.00000 0.00000 -0.00000 2.04757 R47 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 0.00000 -0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 -0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 0.00000 -0.00000 0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 -0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 -0.00000 -0.00000 0.00000 -0.00000 1.79082 A9 1.87538 -0.00000 -0.00000 0.00000 0.00000 1.87538 A10 1.90163 -0.00000 -0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 0.00000 0.00000 -0.00000 0.00000 1.92960 A12 1.92490 0.00000 -0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 -0.00000 -0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A15 1.94445 -0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85630 0.00000 -0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 -0.00000 0.00000 0.00000 1.92548 A19 1.89944 0.00000 0.00000 -0.00000 0.00000 1.89944 A20 1.87472 -0.00000 0.00000 -0.00000 -0.00000 1.87472 A21 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A23 1.87827 -0.00000 -0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 -0.00000 -0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A27 2.14558 0.00000 -0.00000 0.00000 -0.00000 2.14558 A28 2.10632 -0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 0.00000 -0.00000 0.00000 0.00000 2.03128 A30 1.92431 -0.00000 -0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 -0.00000 0.00000 -0.00000 0.00000 1.92868 A32 1.91882 0.00000 -0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 0.00000 0.00000 -0.00000 0.00000 1.90060 A34 1.89820 0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 0.00000 0.00000 -0.00000 0.00000 1.89261 A36 1.98573 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0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D117 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 -0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 -0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.959639D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758883 -1.708876 2.595364 2 9 0 -3.549896 -0.981856 1.771366 3 9 0 -6.992978 -0.952896 -1.393266 4 8 0 -0.814896 0.231196 -1.270371 5 7 0 -2.111725 2.017694 0.699431 6 7 0 1.553706 -1.055948 0.250850 7 7 0 -1.844003 2.724642 -0.423029 8 7 0 -3.651465 3.571100 0.626994 9 7 0 8.626132 1.001723 -1.667479 10 6 0 -1.512631 -0.224614 -0.138029 11 6 0 -0.879756 -1.584676 0.284823 12 6 0 -1.359973 0.815571 0.999486 13 6 0 -2.998399 -0.432617 -0.467549 14 6 0 -0.817423 -2.562691 -0.892877 15 6 0 0.487348 -1.413739 0.896255 16 6 0 -3.943221 -0.796308 0.490266 17 6 0 -3.470655 -0.255253 -1.767948 18 6 0 2.655983 -0.987365 1.076715 19 6 0 -5.286857 -0.977076 0.213086 20 6 0 -4.810290 -0.426560 -2.099267 21 6 0 -3.195482 2.528524 1.301670 22 6 0 2.413456 -1.305269 2.384417 23 6 0 -5.696582 -0.784504 -1.096941 24 6 0 3.950456 -0.574593 0.500785 25 6 0 -2.794227 3.643727 -0.420081 26 6 0 5.148903 -0.723969 1.209467 27 6 0 3.985167 -0.018183 -0.783522 28 6 0 6.353260 -0.318264 0.657510 29 6 0 5.184386 0.388998 -1.346558 30 6 0 6.374173 0.241656 -0.625170 31 6 0 7.619622 0.661816 -1.202076 32 1 0 -1.533294 -2.001975 1.055950 33 1 0 -0.304788 1.077921 1.097323 34 1 0 -1.724101 0.427694 1.949754 35 1 0 -0.155895 -2.177027 -1.669260 36 1 0 -1.812400 -2.713206 -1.318443 37 1 0 -0.436370 -3.529173 -0.554818 38 1 0 -1.006741 1.179329 -1.369376 39 1 0 -2.756419 0.018038 -2.534812 40 1 0 -5.984387 -1.255943 0.992391 41 1 0 -5.164705 -0.286476 -3.113106 42 1 0 -3.603687 2.118388 2.213978 43 1 0 3.097930 -1.312028 3.219590 44 1 0 -2.863469 4.390507 -1.197685 45 1 0 5.150327 -1.171942 2.196984 46 1 0 3.058054 0.092312 -1.333331 47 1 0 7.277072 -0.438570 1.211721 48 1 0 5.203456 0.821576 -2.340412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446696 0.000000 3 F 8.750544 4.676596 0.000000 4 O 4.602670 4.266601 6.291731 0.000000 5 N 5.071714 3.494951 6.085262 2.958625 0.000000 6 N 2.560236 5.325806 8.703996 3.095340 4.804569 7 N 5.961694 4.632879 6.401374 2.827423 1.353280 8 N 7.155683 4.695669 5.976094 4.775047 2.188404 9 N 9.349481 12.806869 15.743327 9.480740 11.042466 10 C 3.851525 2.893035 5.669234 1.405986 2.467428 11 C 2.835342 3.114940 6.370762 2.391699 3.829715 12 C 3.661859 2.936376 6.370516 2.406419 1.449229 13 C 5.012728 2.370349 4.133316 2.419268 2.855181 14 C 3.921934 4.130816 6.401509 2.819276 5.019023 15 C 1.745798 4.153514 7.836425 3.015944 4.309136 16 C 5.232017 1.352905 3.587928 3.733902 3.364035 17 C 6.248240 3.613997 3.610243 2.745409 3.619522 18 C 2.534929 6.244638 9.960143 4.363566 5.648342 19 C 6.539247 2.333515 2.343459 4.864052 4.391655 20 C 7.395917 4.108375 2.353634 4.133145 4.592313 21 C 5.938536 3.559353 5.814116 4.190502 1.340958 22 C 1.716103 6.003498 10.142784 5.112774 5.861615 23 C 7.494038 3.588090 1.340451 4.989247 4.891877 24 C 3.982462 7.618105 11.112574 5.147318 6.596170 25 C 7.097031 5.173924 6.301234 4.035605 2.088803 26 C 4.707763 8.720742 12.419819 6.529077 7.777762 27 C 4.968323 8.014568 11.034724 4.831130 6.596669 28 C 6.081623 9.987669 13.517785 7.443191 8.781483 29 C 6.286884 9.374880 12.251165 6.001841 7.750610 30 C 6.760762 10.282388 13.442383 7.217971 8.770368 31 C 8.192099 11.674809 14.702787 8.445780 10.007660 32 H 2.776648 2.370474 6.075145 3.303774 4.076694 33 H 3.337928 3.902273 7.420184 2.565761 2.075214 34 H 3.338705 2.313478 6.390843 3.351786 2.059529 35 H 4.386685 4.978512 6.951286 2.528425 5.199197 36 H 4.789370 3.945046 5.471990 3.109153 5.151974 37 H 3.829590 4.646934 7.094315 3.846515 5.928549 38 H 5.213284 4.582862 6.354683 0.972400 2.490745 39 H 6.454323 4.491387 4.493804 2.326748 3.856758 40 H 6.945960 2.570734 2.607768 5.835693 5.079373 41 H 8.348578 5.191265 2.597027 4.752315 5.400493 42 H 5.815963 3.132142 5.825143 4.845569 2.128366 43 H 2.453220 6.811752 11.101074 6.152357 6.676733 44 H 8.044323 6.176466 6.755964 4.637003 3.129602 45 H 4.442048 8.712702 12.664823 7.040969 8.071794 46 H 4.895418 7.379565 10.105409 3.875951 5.879272 47 H 6.783432 10.855026 14.514986 8.490543 9.718292 48 H 7.107694 9.837696 12.361183 6.141181 8.011444 6 7 8 9 10 6 N 0.000000 7 N 5.127514 0.000000 8 N 6.974587 2.255207 0.000000 9 N 7.611387 10.683672 12.751694 0.000000 10 C 3.200744 2.981467 4.423496 10.326550 0.000000 11 C 2.490471 4.472252 5.863572 10.043050 1.558557 12 C 3.542960 2.429482 3.603141 10.337778 1.548945 13 C 4.650409 3.361978 4.201698 11.773992 1.536019 14 C 3.033255 5.406525 6.925691 10.123526 2.553373 15 C 1.296797 4.929695 6.484665 8.868315 2.546306 16 C 5.508261 4.199751 4.379276 12.879341 2.574754 17 C 5.473651 3.651654 4.517678 12.162333 2.547829 18 C 1.379048 6.023130 7.795239 6.865111 4.408485 19 C 6.841122 5.095154 4.850951 14.178273 3.864487 20 C 6.813195 4.640981 4.975606 13.519019 3.842108 21 C 6.042140 2.199896 1.322903 12.284036 3.533341 22 C 2.313750 6.499837 7.978143 7.767717 4.790063 23 C 7.379492 5.254581 5.111334 14.444939 4.328791 24 C 2.457353 6.731578 8.659787 5.389628 5.511433 25 C 6.437516 1.321988 1.355175 11.788163 4.084863 26 C 3.735586 7.966097 9.809861 4.831765 6.814774 27 C 2.838818 6.452307 8.555153 4.833234 5.539409 28 C 4.872912 8.810333 10.734179 3.509115 7.906573 29 C 4.221542 7.463671 9.596506 3.510561 6.832796 30 C 5.068342 8.587462 10.637976 2.595271 7.915579 31 C 6.469703 9.717118 11.783329 1.159827 9.236666 32 H 3.327569 4.962341 5.977442 10.938611 2.141267 33 H 2.953627 2.718886 4.199690 9.349400 2.163695 34 H 3.978880 3.304609 3.917324 10.979126 2.197513 35 H 2.804706 5.331900 7.108639 9.339617 2.827952 36 H 4.066923 5.511167 6.830768 11.085373 2.770619 37 H 3.275110 6.411630 7.883361 10.192938 3.500308 38 H 3.765300 1.996139 4.086640 9.639121 1.934735 39 H 5.243141 3.552159 4.839667 11.457852 2.711172 40 H 7.577118 5.915340 5.373675 15.021293 4.726319 41 H 7.552836 5.227849 5.582037 13.926108 4.710898 42 H 6.366238 3.227668 2.152016 12.879485 3.923534 43 H 3.356132 7.347522 8.724725 7.732910 5.806320 44 H 7.160556 2.101074 2.149841 11.988140 4.924122 45 H 4.091036 8.424280 10.120912 5.633837 7.123534 46 H 2.468034 5.638082 7.807847 5.651741 4.735013 47 H 5.836210 9.791441 11.655568 3.490587 8.895307 48 H 4.853907 7.547496 9.735246 3.492850 7.144987 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526252 2.528755 0.000000 14 C 1.532115 3.909993 3.078113 0.000000 15 C 1.507329 2.897080 3.869495 2.494696 0.000000 16 C 3.169945 3.087171 1.393689 3.847572 4.491769 17 C 3.562862 3.641473 1.394819 3.623487 4.909771 18 C 3.672237 4.402777 5.887660 4.292493 2.217508 19 C 4.449366 4.387758 2.448824 4.869617 5.830852 20 C 4.740697 4.801025 2.438337 4.686302 6.165439 21 C 4.828559 2.528758 3.455045 6.032551 5.410086 22 C 3.915560 4.544751 6.179272 4.770780 2.436449 23 C 5.074579 5.075570 2.792875 5.197094 6.527615 24 C 4.939419 5.511980 7.017437 5.350467 3.585204 25 C 5.612333 3.474294 4.081730 6.530766 6.170853 26 C 6.159587 6.691767 8.323209 6.587700 4.722709 27 C 5.221373 5.696033 7.002984 5.436115 4.123587 28 C 7.352497 7.803621 9.419786 7.672017 5.972101 29 C 6.582599 6.965237 8.270773 6.703730 5.508379 30 C 7.535454 7.923756 9.398117 7.723670 6.301570 31 C 8.916111 9.246819 10.699519 9.037520 7.718825 32 H 1.093567 2.823436 2.632579 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180639 2.622265 34 H 2.744913 1.089057 2.864843 4.224336 3.064513 35 H 2.166401 4.186603 3.544983 1.090471 2.752860 36 H 2.171145 4.246146 2.707712 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223697 2.422520 2.716315 3.776984 3.753583 39 H 3.747117 3.882960 2.129605 3.621577 4.933986 40 H 5.163911 5.067190 3.424239 5.653260 6.474372 41 H 5.620679 5.709983 3.422457 5.386041 7.020783 42 H 4.985391 2.864712 3.750279 6.271229 5.563172 43 H 4.950675 5.415574 7.178690 5.814338 3.496194 44 H 6.468056 4.457379 4.879941 7.254390 7.021526 45 H 6.339449 6.911456 8.605120 6.862613 4.847034 46 H 4.575703 5.048178 6.140501 4.718300 3.721260 47 H 8.288941 8.730204 10.411786 8.629140 6.866646 48 H 7.048927 7.364344 8.505942 7.056883 6.141199 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627965 6.794394 0.000000 19 C 1.383786 2.782825 7.989660 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503141 4.153034 6.830207 4.224701 4.786073 22 C 6.652383 7.277872 1.367467 8.007322 8.547401 23 C 2.365087 2.384347 8.633150 1.386048 1.385025 24 C 7.896798 7.766725 1.475716 9.250552 9.139632 25 C 4.675770 4.180472 7.306996 5.288281 4.842666 26 C 9.120812 9.131346 2.510309 10.486273 10.498653 27 C 8.067673 7.524266 2.483250 9.374600 8.902697 28 C 10.308929 10.119097 3.780646 11.667213 11.499409 29 C 9.385738 8.689209 3.762905 10.674529 10.056105 30 C 10.429295 9.923381 4.269876 11.754471 11.300960 31 C 11.776650 11.142508 5.705296 13.086858 12.509686 32 H 2.753431 3.844321 4.310441 3.981215 4.814149 33 H 4.137565 4.473236 3.609986 5.461309 5.725487 34 H 2.924514 4.163913 4.685053 4.205071 5.162255 35 H 4.573158 3.832830 4.106377 5.595523 4.991236 36 H 3.389148 2.998899 5.355536 4.175114 3.850426 37 H 4.567139 4.625702 4.322655 5.534446 5.580565 38 H 3.998040 2.878847 4.908510 5.047144 4.192685 39 H 3.350037 1.083006 6.583924 3.865787 2.146102 40 H 2.151686 3.865191 8.644955 1.082420 3.409506 41 H 3.838781 2.163384 8.899945 3.399324 1.083099 42 H 3.403222 4.637629 7.079728 4.051978 5.151381 43 H 7.569213 8.314963 2.211930 8.913805 9.571533 44 H 5.560403 4.719847 8.034846 6.055908 5.273243 45 H 9.259947 9.533223 2.740588 10.625848 10.873236 46 H 7.289239 6.552384 2.671270 8.554094 7.922545 47 H 11.249153 11.154625 4.655520 12.615053 12.532642 48 H 9.710406 8.759422 4.630188 10.945418 10.094113 21 22 23 24 25 21 C 0.000000 22 C 6.879716 0.000000 23 C 4.794266 8.841027 0.000000 24 C 7.831679 2.538568 9.780703 0.000000 25 C 2.090241 7.712180 5.337699 8.008306 0.000000 26 C 8.956338 3.033329 11.088180 1.400292 9.210076 27 C 7.899080 3.763337 9.717085 1.400087 7.713744 28 C 9.984870 4.413439 12.185818 2.421514 10.026719 29 C 9.045047 4.946592 10.946912 2.421522 8.666595 30 C 10.026005 5.209402 12.123477 2.794359 9.781395 31 C 11.256990 6.620916 13.394932 4.229802 10.860551 32 H 4.832047 4.222210 4.842535 5.693605 5.970140 33 H 3.240697 3.837324 6.111862 4.603669 3.883707 34 H 2.645461 4.506824 5.150959 5.941775 4.135717 35 H 6.340956 4.877891 5.741592 4.913147 6.511713 36 H 6.021101 5.792351 4.342329 6.410443 6.494739 37 H 6.910495 4.659009 5.957930 5.393338 7.551697 38 H 3.707480 5.653489 5.091706 5.580999 3.188969 39 H 4.605856 7.257930 3.369882 7.385678 4.197515 40 H 4.711245 8.512575 2.161110 9.970307 6.014895 41 H 5.593954 9.417496 2.143793 9.809658 5.321471 42 H 1.080347 6.925062 4.875364 8.200748 3.149627 43 H 7.618090 1.079845 9.810921 2.943214 8.516115 44 H 3.134324 8.550980 5.900628 8.600384 1.080344 45 H 9.173199 2.746520 11.342640 2.161853 9.651717 46 H 7.210067 4.023728 8.801610 2.145956 6.906211 47 H 10.885133 5.077514 13.182006 3.404453 10.989039 48 H 9.312390 5.884860 11.087676 3.404658 8.695697 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805044 6.145934 8.074117 7.524362 8.389760 33 H 5.744749 4.810690 6.817065 6.047992 6.948010 34 H 7.008034 6.345498 8.214019 7.654695 8.499816 35 H 6.208005 4.753265 7.158069 5.933567 7.041444 36 H 7.668582 6.415690 8.736026 7.653723 8.731084 37 H 6.494394 5.650606 7.607809 6.897233 7.785089 38 H 6.940096 5.166856 7.779503 6.241409 7.477363 39 H 8.778628 6.965436 9.658688 8.037781 9.330833 40 H 11.148106 10.201859 12.377759 11.529007 12.553618 41 H 11.191361 9.445586 12.119492 10.520487 11.815856 42 H 9.257207 8.434492 10.368253 9.638384 10.542323 43 H 2.931364 4.299550 4.260163 5.300613 5.284872 44 H 9.805629 8.155482 10.514864 8.989005 10.142720 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261759 3.316127 0.000000 34 H 9.863773 2.595878 1.778730 0.000000 35 H 8.290715 3.058536 4.274440 4.726637 0.000000 36 H 10.018352 2.494293 4.741463 4.533670 1.776111 37 H 9.103974 2.475913 4.896141 4.856740 1.774528 38 H 8.643492 4.034869 2.566637 3.477957 3.475485 39 H 10.481072 4.297680 4.508464 4.620046 3.511440 40 H 13.912676 4.513628 6.141317 4.679873 6.473338 41 H 12.961108 5.788879 6.573286 6.162820 5.545002 42 H 11.821747 4.754467 3.634862 2.541871 6.739243 43 H 6.625171 5.158062 4.668444 5.281202 5.936030 44 H 11.126472 6.907392 4.773587 5.187332 7.119399 45 H 4.584070 6.830937 6.002452 7.062416 6.641840 46 H 4.598855 5.583473 4.264764 5.810346 3.948698 47 H 2.674809 8.949360 7.732880 9.072829 8.159122 48 H 2.675666 8.055527 6.498038 8.157923 6.177759 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975364 4.812361 0.000000 39 H 3.135350 4.678216 2.401710 0.000000 40 H 4.986888 6.192085 6.023741 4.948128 0.000000 41 H 4.510851 6.278301 4.741081 2.495395 4.297308 42 H 6.247481 7.042235 4.523980 5.261211 4.306520 43 H 6.831427 5.626115 6.641821 8.315985 9.351580 44 H 7.182066 8.308153 3.713298 4.573604 6.813146 45 H 7.950679 6.658840 7.493790 9.290994 11.199998 46 H 5.620719 5.092371 4.207786 5.937774 9.433584 47 H 9.705370 8.495274 8.826166 10.719885 13.288435 48 H 7.922206 7.343365 6.295827 8.002692 11.857129 41 42 43 44 45 41 H 0.000000 42 H 6.049626 0.000000 43 H 10.460685 7.595439 0.000000 44 H 5.553260 4.165320 9.357858 0.000000 45 H 11.635334 9.351970 2.297320 10.328870 0.000000 46 H 8.421689 7.814549 4.764750 7.318286 4.294074 47 H 13.172892 11.222009 4.718018 11.487201 2.455936 48 H 10.455793 9.999498 6.316575 8.894851 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833376 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6011279823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5589890871 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3342 2933. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1329 231. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000359 -0.000002815 -0.000001897 2 9 0.000000249 -0.000001934 -0.000000418 3 9 -0.000000330 0.000001533 0.000000116 4 8 -0.000000223 0.000001365 0.000000426 5 7 0.000000019 -0.000000719 0.000002692 6 7 0.000000024 -0.000000341 -0.000001229 7 7 0.000000092 0.000000578 0.000003452 8 7 0.000000083 -0.000000764 0.000004416 9 7 -0.000000224 0.000001666 -0.000000213 10 6 -0.000000043 0.000000128 0.000000141 11 6 0.000000069 -0.000000329 -0.000001435 12 6 0.000000189 -0.000001063 0.000001115 13 6 -0.000000130 0.000000479 0.000000112 14 6 -0.000000174 0.000000949 -0.000002513 15 6 0.000000114 -0.000000987 -0.000001524 16 6 0.000000187 -0.000000494 -0.000000172 17 6 -0.000000280 0.000001964 0.000000367 18 6 0.000000225 -0.000001194 -0.000001350 19 6 -0.000000065 -0.000000239 -0.000000187 20 6 -0.000000326 0.000002309 0.000000371 21 6 0.000000262 -0.000001563 0.000003270 22 6 0.000000369 -0.000002604 -0.000001709 23 6 -0.000000029 0.000001209 0.000000244 24 6 0.000000034 -0.000000617 -0.000001166 25 6 0.000000025 0.000000521 0.000004446 26 6 0.000000208 -0.000001334 -0.000001494 27 6 -0.000000101 0.000000776 -0.000000540 28 6 0.000000100 -0.000000755 -0.000001362 29 6 -0.000000105 0.000001341 -0.000000221 30 6 -0.000000039 0.000000581 -0.000000669 31 6 -0.000000315 0.000001159 -0.000000273 32 1 0.000000164 -0.000001161 -0.000001816 33 1 0.000000181 -0.000001196 0.000001320 34 1 0.000000295 -0.000002123 0.000000828 35 1 -0.000000283 0.000001776 -0.000002227 36 1 -0.000000239 0.000001415 -0.000002550 37 1 -0.000000115 0.000000570 -0.000003647 38 1 -0.000000141 0.000001482 0.000001544 39 1 -0.000000390 0.000002761 0.000000574 40 1 0.000000171 -0.000001058 -0.000000310 41 1 -0.000000493 0.000003402 0.000000607 42 1 0.000000317 -0.000002393 0.000002931 43 1 0.000000503 -0.000003535 -0.000001797 44 1 -0.000000131 0.000001319 0.000005291 45 1 0.000000334 -0.000002456 -0.000001941 46 1 -0.000000203 0.000001386 -0.000000278 47 1 0.000000170 -0.000001420 -0.000001509 48 1 -0.000000363 0.000002428 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005291 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000085 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 44 DE= -3.05D-11 DEPred=-1.96D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 3.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00144 0.00234 0.00300 0.00506 0.00681 Eigenvalues --- 0.00835 0.00978 0.01202 0.01447 0.01498 Eigenvalues --- 0.01735 0.01847 0.01954 0.02087 0.02101 Eigenvalues --- 0.02153 0.02161 0.02179 0.02195 0.02206 Eigenvalues --- 0.02212 0.02216 0.02218 0.02236 0.02254 Eigenvalues --- 0.02266 0.02279 0.02288 0.02321 0.02486 Eigenvalues --- 0.02516 0.02679 0.02728 0.02919 0.03892 Eigenvalues --- 0.04925 0.05188 0.05332 0.05562 0.05620 Eigenvalues --- 0.05690 0.05902 0.06347 0.06490 0.06903 Eigenvalues --- 0.07680 0.08241 0.08388 0.09320 0.12470 Eigenvalues --- 0.14274 0.15093 0.15436 0.15870 0.15937 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16020 0.16068 0.16129 0.16340 0.17042 Eigenvalues --- 0.17457 0.19262 0.20011 0.21896 0.22035 Eigenvalues --- 0.22732 0.22817 0.23318 0.23929 0.24042 Eigenvalues --- 0.24134 0.24801 0.24857 0.24976 0.25186 Eigenvalues --- 0.25308 0.25669 0.25923 0.26498 0.27400 Eigenvalues --- 0.28398 0.28998 0.29645 0.30740 0.31835 Eigenvalues --- 0.32487 0.32865 0.33217 0.34509 0.34556 Eigenvalues --- 0.34609 0.34694 0.34879 0.35012 0.35183 Eigenvalues --- 0.35482 0.35490 0.35497 0.35595 0.35650 Eigenvalues --- 0.35725 0.35769 0.35978 0.36051 0.36169 Eigenvalues --- 0.36392 0.39832 0.41991 0.42119 0.42592 Eigenvalues --- 0.42976 0.43553 0.44392 0.45797 0.46419 Eigenvalues --- 0.46766 0.47038 0.47309 0.47785 0.47858 Eigenvalues --- 0.48345 0.49091 0.49378 0.50001 0.51946 Eigenvalues --- 0.52522 0.53558 0.54900 0.56386 0.61044 Eigenvalues --- 0.64798 0.65828 1.27971 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.76652695D-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: 0.48668 0.51332 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 -0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 -0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 -0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 0.00000 0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 -0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 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D114 -3.13860 -0.00000 -0.00000 0.00000 0.00000 -3.13860 D115 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D116 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D117 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 -0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 -0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.923605D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758888 -1.708858 2.595375 2 9 0 -3.549900 -0.981866 1.771364 3 9 0 -6.992972 -0.952909 -1.393279 4 8 0 -0.814893 0.231202 -1.270361 5 7 0 -2.111735 2.017698 0.699433 6 7 0 1.553708 -1.055942 0.250856 7 7 0 -1.843999 2.724649 -0.423022 8 7 0 -3.651485 3.571092 0.626972 9 7 0 8.626136 1.001703 -1.667494 10 6 0 -1.512632 -0.224610 -0.138021 11 6 0 -0.879754 -1.584669 0.284834 12 6 0 -1.359983 0.815576 0.999494 13 6 0 -2.998398 -0.432617 -0.467547 14 6 0 -0.817420 -2.562688 -0.892862 15 6 0 0.487350 -1.413728 0.896265 16 6 0 -3.943222 -0.796315 0.490263 17 6 0 -3.470650 -0.255250 -1.767947 18 6 0 2.655987 -0.987357 1.076719 19 6 0 -5.286856 -0.977087 0.213079 20 6 0 -4.810284 -0.426561 -2.099270 21 6 0 -3.195506 2.528519 1.301654 22 6 0 2.413461 -1.305253 2.384422 23 6 0 -5.696578 -0.784512 -1.096948 24 6 0 3.950460 -0.574591 0.500785 25 6 0 -2.794230 3.643727 -0.420088 26 6 0 5.148911 -0.724000 1.209451 27 6 0 3.985165 -0.018153 -0.783512 28 6 0 6.353268 -0.318300 0.657491 29 6 0 5.184384 0.389023 -1.346551 30 6 0 6.374176 0.241648 -0.625177 31 6 0 7.619626 0.661801 -1.202087 32 1 0 -1.533290 -2.001968 1.055964 33 1 0 -0.304799 1.077929 1.097338 34 1 0 -1.724116 0.427700 1.949759 35 1 0 -0.155894 -2.177025 -1.669248 36 1 0 -1.812398 -2.713207 -1.318427 37 1 0 -0.436366 -3.529168 -0.554801 38 1 0 -1.006735 1.179335 -1.369365 39 1 0 -2.756413 0.018047 -2.534807 40 1 0 -5.984387 -1.255960 0.992381 41 1 0 -5.164696 -0.286474 -3.113111 42 1 0 -3.603723 2.118378 2.213955 43 1 0 3.097938 -1.312008 3.219593 44 1 0 -2.863465 4.390508 -1.197692 45 1 0 5.150338 -1.171996 2.196958 46 1 0 3.058048 0.092366 -1.333308 47 1 0 7.277084 -0.438632 1.211689 48 1 0 5.203451 0.821621 -2.340395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446702 0.000000 3 F 8.750551 4.676596 0.000000 4 O 4.602665 4.266601 6.291731 0.000000 5 N 5.071715 3.494960 6.085262 2.958624 0.000000 6 N 2.560236 5.325809 8.703995 3.095337 4.804576 7 N 5.961688 4.632892 6.401387 2.827424 1.353280 8 N 7.155688 4.695677 5.976080 4.775038 2.188404 9 N 9.349480 12.806879 15.743324 9.480740 11.042484 10 C 3.851525 2.893035 5.669234 1.405986 2.467428 11 C 2.835342 3.114935 6.370763 2.391699 3.829715 12 C 3.661860 2.936379 6.370515 2.406420 1.449229 13 C 5.012731 2.370349 4.133316 2.419268 2.855181 14 C 3.921934 4.130805 6.401504 2.819278 5.019023 15 C 1.745798 4.153516 7.836427 3.015940 4.309138 16 C 5.232023 1.352905 3.587928 3.733902 3.364040 17 C 6.248243 3.613997 3.610243 2.745409 3.619517 18 C 2.534929 6.244645 9.960144 4.363562 5.648351 19 C 6.539254 2.333515 2.343459 4.864052 4.391659 20 C 7.395921 4.108375 2.353634 4.133145 4.592309 21 C 5.938544 3.559358 5.814099 4.190494 1.340958 22 C 1.716104 6.003507 10.142789 5.112769 5.861621 23 C 7.494044 3.588090 1.340451 4.989247 4.891877 24 C 3.982462 7.618113 11.112574 5.147315 6.596183 25 C 7.097030 5.173937 6.301238 4.035600 2.088803 26 C 4.707763 8.720755 12.419820 6.529077 7.777789 27 C 4.968321 8.014570 11.034721 4.831124 6.596666 28 C 6.081623 9.987681 13.517785 7.443192 8.781510 29 C 6.286883 9.374884 12.251162 6.001836 7.750612 30 C 6.760761 10.282397 13.442381 7.217970 8.770384 31 C 8.192098 11.674818 14.702784 8.445780 10.007678 32 H 2.776649 2.370468 6.075149 3.303774 4.076693 33 H 3.337922 3.902275 7.420184 2.565763 2.075214 34 H 3.338713 2.313480 6.390839 3.351786 2.059529 35 H 4.386685 4.978503 6.951277 2.528428 5.199198 36 H 4.789371 3.945030 5.471983 3.109158 5.151972 37 H 3.829591 4.646922 7.094311 3.846517 5.928548 38 H 5.213276 4.582866 6.354689 0.972400 2.490743 39 H 6.454324 4.491387 4.493804 2.326748 3.856750 40 H 6.945967 2.570733 2.607768 5.835693 5.079379 41 H 8.348582 5.191265 2.597027 4.752315 5.400488 42 H 5.815977 3.132140 5.825113 4.845561 2.128366 43 H 2.453221 6.811763 11.101081 6.152352 6.676739 44 H 8.044319 6.176480 6.755974 4.636999 3.129602 45 H 4.442049 8.712716 12.664825 7.040970 8.071830 46 H 4.895415 7.379562 10.105404 3.875940 5.879251 47 H 6.783432 10.855042 14.514987 8.490545 9.718328 48 H 7.107692 9.837697 12.361178 6.141175 8.011435 6 7 8 9 10 6 N 0.000000 7 N 5.127513 0.000000 8 N 6.974592 2.255207 0.000000 9 N 7.611387 10.683679 12.751718 0.000000 10 C 3.200746 2.981470 4.423490 10.326555 0.000000 11 C 2.490471 4.472254 5.863567 10.043050 1.558557 12 C 3.542969 2.429482 3.603140 10.337797 1.548945 13 C 4.650409 3.361987 4.201688 11.773994 1.536020 14 C 3.033253 5.406529 6.925682 10.123522 2.553373 15 C 1.296797 4.929693 6.484667 8.868314 2.546306 16 C 5.508262 4.199764 4.379274 12.879345 2.574753 17 C 5.473650 3.651660 4.517657 12.162330 2.547829 18 C 1.379047 6.023129 7.795250 6.865111 4.408487 19 C 6.841122 5.095169 4.850946 14.178276 3.864487 20 C 6.813194 4.640989 4.975584 13.519015 3.842108 21 C 6.042149 2.199896 1.322903 12.284064 3.533334 22 C 2.313750 6.499833 7.978155 7.767715 4.790065 23 C 7.379491 5.254593 5.111320 14.444937 4.328791 24 C 2.457353 6.731579 8.659802 5.389627 5.511436 25 C 6.437516 1.321988 1.355175 11.788175 4.084861 26 C 3.735583 7.966112 9.809897 4.831765 6.814780 27 C 2.838821 6.452292 8.555149 4.833233 5.539409 28 C 4.872910 8.810349 10.734216 3.509115 7.906580 29 C 4.221545 7.463660 9.596507 3.510561 6.832796 30 C 5.068342 8.587466 10.637996 2.595271 7.915583 31 C 6.469702 9.717123 11.783352 1.159827 9.236671 32 H 3.327569 4.962343 5.977439 10.938610 2.141267 33 H 2.953639 2.718882 4.199692 9.349423 2.163696 34 H 3.978894 3.304609 3.917325 10.979149 2.197513 35 H 2.804704 5.331903 7.108631 9.339613 2.827952 36 H 4.066921 5.511173 6.830756 11.085368 2.770619 37 H 3.275107 6.411633 7.883354 10.192930 3.500308 38 H 3.765295 1.996139 4.086632 9.639121 1.934735 39 H 5.243139 3.552159 4.839642 11.457846 2.711172 40 H 7.577120 5.915356 5.373675 15.021297 4.726319 41 H 7.552834 5.227855 5.582011 13.926100 4.710898 42 H 6.366252 3.227668 2.152016 12.879521 3.923525 43 H 3.356132 7.347516 8.724739 7.732907 5.806321 44 H 7.160553 2.101074 2.149842 11.988146 4.924121 45 H 4.091031 8.424304 10.120960 5.633837 7.123541 46 H 2.468041 5.638050 7.807821 5.651741 4.735008 47 H 5.836207 9.791465 11.655617 3.490587 8.895315 48 H 4.853911 7.547475 9.735232 3.492850 7.144985 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078110 0.000000 15 C 1.507329 2.897083 3.869496 2.494696 0.000000 16 C 3.169943 3.087172 1.393689 3.847564 4.491770 17 C 3.562865 3.641471 1.394819 3.623489 4.909772 18 C 3.672237 4.402788 5.887662 4.292490 2.217508 19 C 4.449365 4.387758 2.448824 4.869609 5.830853 20 C 4.740700 4.801023 2.438337 4.686302 6.165440 21 C 4.828555 2.528758 3.455033 6.032543 5.410090 22 C 3.915560 4.544758 6.179276 4.770779 2.436449 23 C 5.074580 5.075569 2.792874 5.197089 6.527616 24 C 4.939419 5.511994 7.017439 5.350464 3.585203 25 C 5.612331 3.474294 4.081730 6.530764 6.170851 26 C 6.159584 6.691792 8.323213 6.587686 4.722707 27 C 5.221377 5.696035 7.002983 5.436123 4.123589 28 C 7.352495 7.803646 9.419790 7.672004 5.972100 29 C 6.582602 6.965243 8.270771 6.703736 5.508381 30 C 7.535454 7.923773 9.398119 7.723666 6.301569 31 C 8.916111 9.246836 10.699520 9.037516 7.718825 32 H 1.093566 2.823434 2.632582 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180642 2.622267 34 H 2.744914 1.089057 2.864841 4.224336 3.064521 35 H 2.166401 4.186606 3.544978 1.090471 2.752860 36 H 2.171145 4.246145 2.707707 1.092585 3.447078 37 H 2.163945 4.705922 4.019981 1.092507 2.726523 38 H 3.223696 2.422518 2.716319 3.776987 3.753577 39 H 3.747122 3.882956 2.129605 3.621583 4.933987 40 H 5.163909 5.067191 3.424239 5.653249 6.474374 41 H 5.620682 5.709980 3.422457 5.386043 7.020785 42 H 4.985386 2.864713 3.750260 6.271218 5.563179 43 H 4.950676 5.415581 7.178694 5.814337 3.496194 44 H 6.468055 4.457378 4.879945 7.254389 7.021522 45 H 6.339443 6.911487 8.605125 6.862591 4.847030 46 H 4.575709 5.048167 6.140496 4.718321 3.721263 47 H 8.288937 8.730235 10.411792 8.629122 6.866644 48 H 7.048932 7.364344 8.505939 7.056896 6.141202 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627969 6.794393 0.000000 19 C 1.383786 2.782825 7.989664 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503135 4.153013 6.830223 4.224691 4.786051 22 C 6.652389 7.277874 1.367467 8.007329 8.547403 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896802 7.766724 1.475716 9.250555 9.139630 25 C 4.675778 4.180465 7.306999 5.288290 4.842661 26 C 9.120819 9.131345 2.510308 10.486279 10.498651 27 C 8.067673 7.524261 2.483249 9.374599 8.902693 28 C 10.308936 10.119096 3.780646 11.667219 11.499407 29 C 9.385739 8.689205 3.762904 10.674529 10.056100 30 C 10.429299 9.923379 4.269876 11.754474 11.300956 31 C 11.776655 11.142505 5.705295 13.086861 12.509682 32 H 2.753432 3.844328 4.310441 3.981217 4.814156 33 H 4.137565 4.473235 3.609998 5.461309 5.725486 34 H 2.924512 4.163909 4.685070 4.205068 5.162251 35 H 4.573150 3.832828 4.106375 5.595514 4.991232 36 H 3.389136 2.998903 5.355534 4.175102 3.850427 37 H 4.567131 4.625705 4.322650 5.534438 5.580566 38 H 3.998045 2.878850 4.908504 5.047150 4.192690 39 H 3.350037 1.083006 6.583921 3.865787 2.146103 40 H 2.151686 3.865191 8.644959 1.082420 3.409506 41 H 3.838781 2.163384 8.899943 3.399324 1.083099 42 H 3.403206 4.637602 7.079750 4.051956 5.151350 43 H 7.569221 8.314965 2.211929 8.913813 9.571536 44 H 5.560414 4.719845 8.034844 6.055921 5.273244 45 H 9.259956 9.533223 2.740587 10.625855 10.873236 46 H 7.289235 6.552377 2.671270 8.554090 7.922539 47 H 11.249163 11.154625 4.655520 12.615061 12.532640 48 H 9.710405 8.759417 4.630188 10.945415 10.094106 21 22 23 24 25 21 C 0.000000 22 C 6.879732 0.000000 23 C 4.794249 8.841032 0.000000 24 C 7.831699 2.538567 9.780703 0.000000 25 C 2.090241 7.712181 5.337702 8.008311 0.000000 26 C 8.956376 3.033331 11.088181 1.400292 9.210099 27 C 7.899082 3.763334 9.717082 1.400087 7.713731 28 C 9.984909 4.413440 12.185820 2.421514 10.026742 29 C 9.045053 4.946589 10.946909 2.421522 8.666586 30 C 10.026030 5.209401 12.123476 2.794358 9.781405 31 C 11.257017 6.620914 13.394930 4.229801 10.860562 32 H 4.832042 4.222210 4.842540 5.693605 5.970140 33 H 3.240701 3.837328 6.111862 4.603686 3.883706 34 H 2.645462 4.506840 5.150955 5.941795 4.135717 35 H 6.340949 4.877890 5.741585 4.913143 6.511710 36 H 6.021088 5.792350 4.342323 6.410440 6.494737 37 H 6.910488 4.659007 5.957927 5.393332 7.551695 38 H 3.707473 5.653481 5.091712 5.580994 3.188964 39 H 4.605834 7.257929 3.369882 7.385673 4.197502 40 H 4.711241 8.512583 2.161110 9.970312 6.014907 41 H 5.593929 9.417497 2.143793 9.809654 5.321462 42 H 1.080347 6.925087 4.875335 8.200775 3.149627 43 H 7.618108 1.079845 9.810927 2.943212 8.516116 44 H 3.134324 8.550976 5.900636 8.600384 1.080344 45 H 9.173249 2.746524 11.342643 2.161852 9.651751 46 H 7.210049 4.023724 8.801605 2.145956 6.906178 47 H 10.885184 5.077516 13.182008 3.404453 10.989073 48 H 9.312384 5.884857 11.087671 3.404658 8.695675 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805040 6.145936 8.074114 7.524364 8.389760 33 H 5.744778 4.810695 6.817095 6.048001 6.948031 34 H 7.008065 6.345506 8.214050 7.654706 8.499838 35 H 6.207991 4.753275 7.158056 5.933574 7.041440 36 H 7.668568 6.415698 8.736014 7.653729 8.731080 37 H 6.494373 5.650617 7.607789 6.897240 7.785081 38 H 6.940098 5.166843 7.779506 6.241400 7.477361 39 H 8.778624 6.965430 9.658684 8.037775 9.330827 40 H 11.148114 10.201859 12.377767 11.529008 12.553622 41 H 11.191357 9.445580 12.119487 10.520479 11.815850 42 H 9.257254 8.434500 10.368301 9.638397 10.542356 43 H 2.931368 4.299544 4.260165 5.300607 5.284870 44 H 9.805647 8.155463 10.514882 8.988989 10.142723 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391724 1.083530 3.871745 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261782 3.316122 0.000000 34 H 9.863795 2.595875 1.778730 0.000000 35 H 8.290710 3.058536 4.274446 4.726640 0.000000 36 H 10.018348 2.494292 4.741464 4.533666 1.776111 37 H 9.103967 2.475913 4.896143 4.856740 1.774528 38 H 8.643491 4.034869 2.566636 3.477956 3.475488 39 H 10.481066 4.297688 4.508463 4.620042 3.511442 40 H 13.912680 4.513628 6.141317 4.679871 6.473327 41 H 12.961101 5.788887 6.573285 6.162815 5.545000 42 H 11.821782 4.754460 3.634868 2.541873 6.739234 43 H 6.625168 5.158063 4.668446 5.281218 5.936029 44 H 11.126476 6.907393 4.773585 5.187333 7.119396 45 H 4.584070 6.830930 6.002487 7.062454 6.641817 46 H 4.598855 5.583479 4.264753 5.810342 3.948723 47 H 2.674809 8.949356 7.732916 9.072866 8.159104 48 H 2.675666 8.055531 6.498040 8.157928 6.177774 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975370 4.812363 0.000000 39 H 3.135361 4.678223 2.401711 0.000000 40 H 4.986872 6.192075 6.023747 4.948128 0.000000 41 H 4.510856 6.278306 4.741085 2.495395 4.297308 42 H 6.247462 7.042226 4.523972 5.261185 4.306503 43 H 6.831426 5.626114 6.641812 8.315984 9.351591 44 H 7.182067 8.308152 3.713293 4.573593 6.813162 45 H 7.950658 6.658806 7.493796 9.290991 11.200008 46 H 5.620739 5.092397 4.207762 5.937767 9.433581 47 H 9.705353 8.495247 8.826173 10.719881 13.288444 48 H 7.922219 7.343381 6.295814 8.002684 11.857127 41 42 43 44 45 41 H 0.000000 42 H 6.049593 0.000000 43 H 10.460687 7.595467 0.000000 44 H 5.553256 4.165320 9.357854 0.000000 45 H 11.635330 9.352029 2.297332 10.328899 0.000000 46 H 8.421682 7.814537 4.764742 7.318247 4.294074 47 H 13.172887 11.222068 4.718022 11.487230 2.455937 48 H 10.455785 9.999500 6.316568 8.894822 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479676 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833378 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6009417138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5588027996 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 -0.000000 -0.000001 Rot= 1.000000 0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3179 638. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1329 231. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000397 -0.000002830 -0.000001849 2 9 0.000000267 -0.000001904 -0.000000348 3 9 -0.000000266 0.000001558 0.000000143 4 8 -0.000000272 0.000001350 0.000000497 5 7 0.000000017 -0.000000683 0.000002601 6 7 -0.000000066 -0.000000274 -0.000001218 7 7 -0.000000102 0.000000367 0.000003240 8 7 0.000000212 -0.000000683 0.000004540 9 7 -0.000000312 0.000001674 -0.000000135 10 6 0.000000016 0.000000092 0.000000073 11 6 0.000000025 -0.000000233 -0.000001501 12 6 0.000000229 -0.000001137 0.000001157 13 6 -0.000000073 0.000000507 0.000000159 14 6 -0.000000162 0.000000969 -0.000002507 15 6 0.000000213 -0.000001050 -0.000001591 16 6 0.000000175 -0.000000496 -0.000000203 17 6 -0.000000274 0.000001927 0.000000348 18 6 0.000000244 -0.000001187 -0.000001326 19 6 -0.000000114 -0.000000194 -0.000000226 20 6 -0.000000314 0.000002283 0.000000381 21 6 0.000000244 -0.000001385 0.000003353 22 6 0.000000353 -0.000002679 -0.000001733 23 6 -0.000000100 0.000001199 0.000000230 24 6 0.000000061 -0.000000641 -0.000001171 25 6 0.000000043 0.000000477 0.000004493 26 6 0.000000137 -0.000001357 -0.000001542 27 6 -0.000000124 0.000000739 -0.000000470 28 6 0.000000063 -0.000000781 -0.000001285 29 6 -0.000000162 0.000001354 -0.000000276 30 6 -0.000000111 0.000000576 -0.000000596 31 6 -0.000000046 0.000001222 -0.000000434 32 1 0.000000139 -0.000001172 -0.000001799 33 1 0.000000197 -0.000001192 0.000001318 34 1 0.000000299 -0.000002115 0.000000838 35 1 -0.000000282 0.000001777 -0.000002217 36 1 -0.000000247 0.000001405 -0.000002556 37 1 -0.000000102 0.000000567 -0.000003656 38 1 -0.000000162 0.000001476 0.000001534 39 1 -0.000000395 0.000002731 0.000000541 40 1 0.000000172 -0.000001025 -0.000000316 41 1 -0.000000478 0.000003385 0.000000612 42 1 0.000000359 -0.000002383 0.000002951 43 1 0.000000483 -0.000003530 -0.000001790 44 1 -0.000000152 0.000001298 0.000005287 45 1 0.000000340 -0.000002427 -0.000001934 46 1 -0.000000216 0.000001369 -0.000000295 47 1 0.000000191 -0.000001387 -0.000001500 48 1 -0.000000344 0.000002438 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005287 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000034 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 45 DE= 4.37D-11 DEPred=-1.92D-11 R=-2.27D+00 Trust test=-2.27D+00 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00153 0.00291 0.00351 0.00437 0.00588 Eigenvalues --- 0.00794 0.01000 0.01196 0.01445 0.01508 Eigenvalues --- 0.01756 0.01851 0.01947 0.02077 0.02101 Eigenvalues --- 0.02152 0.02157 0.02171 0.02197 0.02205 Eigenvalues --- 0.02212 0.02215 0.02220 0.02237 0.02251 Eigenvalues --- 0.02264 0.02278 0.02287 0.02322 0.02471 Eigenvalues --- 0.02509 0.02617 0.02736 0.02924 0.03889 Eigenvalues --- 0.04942 0.05161 0.05310 0.05535 0.05619 Eigenvalues --- 0.05689 0.05871 0.06323 0.06478 0.06889 Eigenvalues --- 0.07718 0.08206 0.08324 0.09319 0.12385 Eigenvalues --- 0.14621 0.14922 0.15477 0.15925 0.15950 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16009 Eigenvalues --- 0.16023 0.16070 0.16132 0.16328 0.17059 Eigenvalues --- 0.17548 0.19259 0.19590 0.22001 0.22006 Eigenvalues --- 0.22738 0.22956 0.23341 0.23983 0.24072 Eigenvalues --- 0.24191 0.24795 0.24874 0.24983 0.25172 Eigenvalues --- 0.25336 0.25652 0.25901 0.26523 0.27262 Eigenvalues --- 0.28527 0.28835 0.29629 0.30876 0.31810 Eigenvalues --- 0.32400 0.32824 0.33170 0.34510 0.34554 Eigenvalues --- 0.34613 0.34702 0.34865 0.35031 0.35051 Eigenvalues --- 0.35482 0.35488 0.35518 0.35589 0.35647 Eigenvalues --- 0.35717 0.35762 0.35978 0.36050 0.36173 Eigenvalues --- 0.36333 0.39920 0.41962 0.42123 0.42593 Eigenvalues --- 0.43075 0.43531 0.44634 0.45950 0.46321 Eigenvalues --- 0.46775 0.47037 0.47429 0.47791 0.47847 Eigenvalues --- 0.48354 0.49157 0.49507 0.50011 0.51990 Eigenvalues --- 0.52440 0.53620 0.54855 0.56348 0.60834 Eigenvalues --- 0.64700 0.65268 1.28057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.58003194D-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= 1.52929038D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 -0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 0.00000 0.00000 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2.08228 A40 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 A41 2.15878 -0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13251 0.00000 0.00000 0.00000 0.00000 2.13251 A43 2.05890 0.00000 0.00000 0.00000 0.00000 2.05890 A44 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A45 2.00355 -0.00000 0.00000 -0.00000 -0.00000 2.00355 A46 2.07296 0.00000 0.00000 -0.00000 -0.00000 2.07296 A47 2.20659 0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 A49 2.11199 -0.00000 0.00000 -0.00000 -0.00000 2.11199 A50 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A51 2.06676 0.00000 0.00000 0.00000 0.00000 2.06676 A52 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A53 2.09606 -0.00000 0.00000 -0.00000 -0.00000 2.09606 A54 1.92810 -0.00000 0.00000 -0.00000 -0.00000 1.92810 A55 2.14125 0.00000 0.00000 -0.00000 -0.00000 2.14125 A56 2.21382 0.00000 0.00000 0.00000 0.00000 2.21383 A57 1.92114 0.00000 0.00000 0.00000 0.00000 1.92114 A58 2.11133 -0.00000 0.00000 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0.00001 -1.02959 D11 1.05562 0.00000 0.00000 0.00001 0.00001 1.05563 D12 3.11982 0.00000 0.00000 0.00001 0.00001 3.11982 D13 1.97009 0.00000 0.00000 0.00002 0.00002 1.97010 D14 -2.22788 0.00000 0.00000 0.00002 0.00002 -2.22787 D15 -0.16368 0.00000 0.00000 0.00002 0.00002 -0.16367 D16 -0.01670 -0.00000 0.00000 0.00000 0.00000 -0.01670 D17 3.13073 -0.00000 0.00000 -0.00000 -0.00000 3.13072 D18 -3.02821 -0.00000 0.00000 -0.00001 -0.00001 -3.02822 D19 0.11921 -0.00000 0.00000 -0.00001 -0.00001 0.11920 D20 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D21 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D22 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D23 -3.12652 0.00000 0.00000 -0.00000 -0.00000 -3.12652 D24 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D25 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D26 0.01477 0.00000 0.00000 -0.00000 -0.00000 0.01477 D27 -3.13295 -0.00000 0.00000 0.00000 0.00000 -3.13295 D28 -0.00840 0.00000 0.00000 0.00000 0.00000 -0.00840 D29 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13876 D30 -0.91473 0.00000 0.00000 0.00000 0.00000 -0.91472 D31 1.25522 0.00000 0.00000 0.00000 0.00000 1.25522 D32 -2.98206 -0.00000 0.00000 0.00000 0.00000 -2.98205 D33 -2.98532 0.00000 0.00000 0.00000 0.00000 -2.98531 D34 -0.81537 0.00000 0.00000 0.00000 0.00000 -0.81537 D35 1.23054 0.00000 0.00000 0.00000 0.00000 1.23054 D36 1.18116 0.00000 0.00000 0.00000 0.00000 1.18117 D37 -2.93208 0.00000 0.00000 0.00000 0.00000 -2.93207 D38 -0.88617 -0.00000 0.00000 0.00000 0.00000 -0.88616 D39 1.23296 -0.00000 0.00000 0.00000 0.00000 1.23296 D40 -0.85107 0.00000 0.00000 0.00000 0.00000 -0.85107 D41 -2.95795 0.00000 0.00000 0.00000 0.00000 -2.95795 D42 -2.99575 -0.00000 0.00000 0.00000 0.00000 -2.99575 D43 1.20340 -0.00000 0.00000 0.00000 0.00000 1.20340 D44 -0.90348 -0.00000 0.00000 0.00000 0.00000 -0.90348 D45 -0.88602 0.00000 0.00000 0.00000 0.00000 -0.88602 D46 -2.97005 0.00000 0.00000 0.00000 0.00000 -2.97005 D47 1.20625 0.00000 0.00000 0.00000 0.00000 1.20625 D48 -3.06601 0.00000 0.00000 0.00000 0.00000 -3.06601 D49 0.07039 0.00000 0.00000 0.00000 0.00000 0.07039 D50 1.15480 0.00000 0.00000 0.00000 0.00000 1.15480 D51 -1.99199 -0.00000 0.00000 0.00000 0.00000 -1.99198 D52 -0.96380 0.00000 0.00000 0.00000 0.00000 -0.96380 D53 2.17260 0.00000 0.00000 0.00000 0.00000 2.17261 D54 1.11837 -0.00000 0.00000 -0.00000 -0.00000 1.11837 D55 -0.98361 -0.00000 0.00000 -0.00000 -0.00000 -0.98362 D56 -3.07212 -0.00000 0.00000 -0.00000 -0.00000 -3.07213 D57 -1.07085 0.00000 0.00000 -0.00000 -0.00000 -1.07085 D58 3.11035 0.00000 0.00000 -0.00000 -0.00000 3.11035 D59 1.02184 0.00000 0.00000 -0.00000 -0.00000 1.02184 D60 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D61 1.05766 0.00000 0.00000 -0.00000 -0.00000 1.05766 D62 -1.03085 -0.00000 0.00000 -0.00000 -0.00000 -1.03085 D63 1.93033 -0.00000 0.00000 -0.00000 -0.00000 1.93033 D64 -1.21998 0.00000 0.00000 0.00000 0.00000 -1.21998 D65 -2.17244 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 -0.00711 D85 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D86 -3.12310 0.00000 0.00000 -0.00000 -0.00000 -3.12311 D87 3.13051 -0.00000 0.00000 0.00000 0.00000 3.13051 D88 0.00399 -0.00000 0.00000 -0.00000 -0.00000 0.00399 D89 -2.92811 -0.00000 0.00000 -0.00006 -0.00006 -2.92817 D90 0.21518 -0.00000 0.00000 -0.00006 -0.00006 0.21512 D91 0.22850 -0.00000 0.00000 -0.00006 -0.00006 0.22844 D92 -2.91140 -0.00000 0.00000 -0.00006 -0.00006 -2.91146 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D95 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D96 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D97 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D98 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D101 -3.13027 0.00000 0.00000 -0.00000 -0.00000 -3.13027 D102 0.02490 0.00000 0.00000 -0.00000 -0.00000 0.02489 D103 0.00963 0.00000 0.00000 -0.00000 -0.00000 0.00963 D104 -3.11839 -0.00000 0.00000 -0.00001 -0.00001 -3.11839 D105 3.13232 -0.00000 0.00000 0.00000 0.00000 3.13232 D106 -0.00718 -0.00000 0.00000 0.00000 0.00000 -0.00718 D107 -0.00762 0.00000 0.00000 0.00000 0.00000 -0.00762 D108 3.13607 -0.00000 0.00000 0.00000 0.00000 3.13607 D109 -0.00514 -0.00000 0.00000 0.00000 0.00000 -0.00514 D110 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D111 3.12308 0.00000 0.00000 0.00000 0.00000 3.12309 D112 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D113 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D114 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D117 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.567302D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758882 -1.708872 2.595365 2 9 0 -3.549900 -0.981871 1.771360 3 9 0 -6.992975 -0.952900 -1.393280 4 8 0 -0.814896 0.231206 -1.270364 5 7 0 -2.111731 2.017692 0.699443 6 7 0 1.553706 -1.055946 0.250851 7 7 0 -1.844002 2.724648 -0.423011 8 7 0 -3.651467 3.571101 0.627009 9 7 0 8.626134 1.001704 -1.667494 10 6 0 -1.512632 -0.224612 -0.138026 11 6 0 -0.879756 -1.584673 0.284822 12 6 0 -1.359980 0.815568 0.999495 13 6 0 -2.998399 -0.432616 -0.467550 14 6 0 -0.817420 -2.562685 -0.892881 15 6 0 0.487348 -1.413736 0.896255 16 6 0 -3.943222 -0.796315 0.490259 17 6 0 -3.470652 -0.255244 -1.767949 18 6 0 2.655984 -0.987361 1.076716 19 6 0 -5.286857 -0.977085 0.213076 20 6 0 -4.810287 -0.426552 -2.099272 21 6 0 -3.195490 2.528520 1.301680 22 6 0 2.413455 -1.305264 2.384418 23 6 0 -5.696580 -0.784506 -1.096950 24 6 0 3.950457 -0.574592 0.500784 25 6 0 -2.794224 3.643734 -0.420061 26 6 0 5.148900 -0.723936 1.209479 27 6 0 3.985171 -0.018218 -0.783539 28 6 0 6.353257 -0.318235 0.657519 29 6 0 5.184390 0.388958 -1.346578 30 6 0 6.374174 0.241648 -0.625177 31 6 0 7.619624 0.661802 -1.202088 32 1 0 -1.533293 -2.001976 1.055948 33 1 0 -0.304795 1.077919 1.097338 34 1 0 -1.724111 0.427686 1.949759 35 1 0 -0.155894 -2.177016 -1.669264 36 1 0 -1.812397 -2.713203 -1.318447 37 1 0 -0.436363 -3.529167 -0.554825 38 1 0 -1.006739 1.179340 -1.369364 39 1 0 -2.756415 0.018055 -2.534809 40 1 0 -5.984388 -1.255960 0.992378 41 1 0 -5.164699 -0.286462 -3.113111 42 1 0 -3.603701 2.118377 2.213983 43 1 0 3.097929 -1.312024 3.219591 44 1 0 -2.863462 4.390520 -1.197660 45 1 0 5.150322 -1.171878 2.197010 46 1 0 3.058061 0.092252 -1.333357 47 1 0 7.277066 -0.438515 1.211739 48 1 0 5.203464 0.821507 -2.340444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446697 0.000000 3 F 8.750547 4.676596 0.000000 4 O 4.602667 4.266602 6.291731 0.000000 5 N 5.071708 3.494956 6.085264 2.958624 0.000000 6 N 2.560235 5.325808 8.703996 3.095340 4.804573 7 N 5.961686 4.632886 6.401382 2.827423 1.353280 8 N 7.155678 4.695680 5.976104 4.775046 2.188404 9 N 9.349483 12.806876 15.743323 9.480739 11.042480 10 C 3.851523 2.893036 5.669235 1.405985 2.467428 11 C 2.835343 3.114938 6.370762 2.391700 3.829715 12 C 3.661854 2.936378 6.370516 2.406419 1.449229 13 C 5.012728 2.370349 4.133316 2.419268 2.855182 14 C 3.921936 4.130811 6.401507 2.819278 5.019023 15 C 1.745798 4.153515 7.836426 3.015943 4.309136 16 C 5.232018 1.352905 3.587928 3.733902 3.364039 17 C 6.248240 3.613997 3.610243 2.745409 3.619520 18 C 2.534929 6.244642 9.960144 4.363564 5.648344 19 C 6.539249 2.333515 2.343459 4.864052 4.391659 20 C 7.395918 4.108375 2.353634 4.133144 4.592313 21 C 5.938533 3.559361 5.814119 4.190500 1.340958 22 C 1.716103 6.003501 10.142785 5.112770 5.861612 23 C 7.494040 3.588090 1.340450 4.989247 4.891879 24 C 3.982463 7.618109 11.112573 5.147316 6.596175 25 C 7.097024 5.173935 6.301246 4.035605 2.088803 26 C 4.707764 8.720743 12.419819 6.529072 7.777752 27 C 4.968324 8.014576 11.034723 4.831134 6.596695 28 C 6.081624 9.987671 13.517784 7.443187 8.781477 29 C 6.286886 9.374889 12.251162 6.001844 7.750637 30 C 6.760764 10.282394 13.442380 7.217971 8.770379 31 C 8.192101 11.674815 14.702783 8.445779 10.007673 32 H 2.776649 2.370471 6.075146 3.303774 4.076692 33 H 3.337918 3.902274 7.420185 2.565763 2.075214 34 H 3.338703 2.313479 6.390841 3.351786 2.059529 35 H 4.386688 4.978507 6.951280 2.528425 5.199196 36 H 4.789372 3.945039 5.471988 3.109158 5.151975 37 H 3.829593 4.646930 7.094315 3.846516 5.928549 38 H 5.213277 4.582864 6.354686 0.972400 2.490744 39 H 6.454322 4.491387 4.493804 2.326747 3.856754 40 H 6.945962 2.570733 2.607768 5.835693 5.079378 41 H 8.348579 5.191265 2.597027 4.752314 5.400492 42 H 5.815962 3.132148 5.825140 4.845567 2.128366 43 H 2.453220 6.811755 11.101076 6.152353 6.676730 44 H 8.044315 6.176477 6.755981 4.637004 3.129602 45 H 4.442049 8.712700 12.664825 7.040962 8.071771 46 H 4.895419 7.379577 10.105407 3.875961 5.879315 47 H 6.783432 10.855027 14.514985 8.490537 9.718278 48 H 7.107696 9.837707 12.361179 6.141187 8.011482 6 7 8 9 10 6 N 0.000000 7 N 5.127514 0.000000 8 N 6.974589 2.255207 0.000000 9 N 7.611386 10.683680 12.751707 0.000000 10 C 3.200746 2.981468 4.423497 10.326553 0.000000 11 C 2.490471 4.472253 5.863573 10.043048 1.558557 12 C 3.542965 2.429482 3.603141 10.337792 1.548945 13 C 4.650409 3.361983 4.201703 11.773993 1.536019 14 C 3.033253 5.406527 6.925693 10.123517 2.553373 15 C 1.296796 4.929693 6.484666 8.868314 2.546306 16 C 5.508262 4.199758 4.379286 12.879343 2.574754 17 C 5.473651 3.651658 4.517680 12.162329 2.547829 18 C 1.379048 6.023127 7.795239 6.865112 4.408485 19 C 6.841122 5.095163 4.850963 14.178274 3.864487 20 C 6.813194 4.640986 4.975611 13.519014 3.842108 21 C 6.042144 2.199896 1.322903 12.284053 3.533341 22 C 2.313749 6.499830 7.978139 7.767719 4.790062 23 C 7.379492 5.254589 5.111343 14.444936 4.328791 24 C 2.457353 6.731577 8.659790 5.389628 5.511434 25 C 6.437516 1.321988 1.355175 11.788171 4.084865 26 C 3.735588 7.966080 9.809846 4.831765 6.814771 27 C 2.838814 6.452329 8.555180 4.833234 5.539416 28 C 4.872913 8.810320 10.734169 3.509115 7.906571 29 C 4.221539 7.463694 9.596534 3.510561 6.832801 30 C 5.068341 8.587466 10.637985 2.595271 7.915581 31 C 6.469702 9.717124 11.783340 1.159827 9.236669 32 H 3.327569 4.962341 5.977444 10.938609 2.141267 33 H 2.953633 2.718885 4.199688 9.349417 2.163696 34 H 3.978886 3.304609 3.917324 10.979143 2.197513 35 H 2.804705 5.331900 7.108639 9.339608 2.827951 36 H 4.066921 5.511173 6.830773 11.085364 2.770621 37 H 3.275105 6.411631 7.883364 10.192923 3.500309 38 H 3.765299 1.996139 4.086639 9.639122 1.934735 39 H 5.243141 3.552159 4.839665 11.457845 2.711172 40 H 7.577119 5.915349 5.373688 15.021295 4.726319 41 H 7.552835 5.227854 5.582040 13.926100 4.710897 42 H 6.366244 3.227667 2.152016 12.879506 3.923532 43 H 3.356132 7.347513 8.724720 7.732916 5.806318 44 H 7.160555 2.101074 2.149842 11.988145 4.924125 45 H 4.091042 8.424250 10.120882 5.633837 7.123529 46 H 2.468027 5.638125 7.807893 5.651741 4.735024 47 H 5.836212 9.791419 11.655547 3.490587 8.895303 48 H 4.853902 7.547534 9.735289 3.492850 7.144995 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526252 2.528755 0.000000 14 C 1.532114 3.909993 3.078112 0.000000 15 C 1.507329 2.897080 3.869495 2.494696 0.000000 16 C 3.169944 3.087172 1.393689 3.847568 4.491769 17 C 3.562864 3.641472 1.394819 3.623489 4.909771 18 C 3.672238 4.402781 5.887660 4.292492 2.217508 19 C 4.449366 4.387759 2.448824 4.869613 5.830852 20 C 4.740698 4.801024 2.438337 4.686302 6.165439 21 C 4.828560 2.528758 3.455046 6.032552 5.410088 22 C 3.915560 4.544750 6.179272 4.770780 2.436449 23 C 5.074580 5.075571 2.792875 5.197092 6.527615 24 C 4.939419 5.511986 7.017438 5.350464 3.585203 25 C 5.612334 3.474294 4.081736 6.530770 6.170852 26 C 6.159590 6.691762 8.323207 6.587707 4.722711 27 C 5.221369 5.696055 7.002987 5.436097 4.123584 28 C 7.352499 7.803620 9.419784 7.672020 5.972103 29 C 6.582595 6.965259 8.270775 6.703712 5.508377 30 C 7.535452 7.923767 9.398117 7.723663 6.301569 31 C 8.916109 9.246831 10.699519 9.037512 7.718825 32 H 1.093567 2.823434 2.632580 2.150535 2.110573 33 H 2.842562 1.091703 3.462093 4.180640 2.622264 34 H 2.744912 1.089057 2.864841 4.224335 3.064516 35 H 2.166401 4.186603 3.544980 1.090471 2.752860 36 H 2.171145 4.246146 2.707712 1.092585 3.447078 37 H 2.163945 4.705921 4.019984 1.092507 2.726522 38 H 3.223697 2.422519 2.716317 3.776986 3.753581 39 H 3.747120 3.882958 2.129605 3.621581 4.933987 40 H 5.163909 5.067191 3.424239 5.653255 6.474372 41 H 5.620680 5.709982 3.422457 5.386043 7.020784 42 H 4.985391 2.864712 3.750276 6.271228 5.563174 43 H 4.950675 5.415573 7.178690 5.814338 3.496194 44 H 6.468059 4.457379 4.879950 7.254395 7.021524 45 H 6.339456 6.911441 8.605118 6.862631 4.847039 46 H 4.575695 5.048214 6.140506 4.718269 3.721255 47 H 8.288944 8.730197 10.411784 8.629150 6.866648 48 H 7.048921 7.364375 8.505946 7.056857 6.141195 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627967 6.794394 0.000000 19 C 1.383786 2.782824 7.989662 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503146 4.153032 6.830210 4.224706 4.786073 22 C 6.652384 7.277872 1.367467 8.007324 8.547400 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896800 7.766724 1.475716 9.250554 9.139630 25 C 4.675780 4.180477 7.306993 5.288294 4.842674 26 C 9.120812 9.131344 2.510309 10.486273 10.498651 27 C 8.067678 7.524264 2.483249 9.374603 8.902695 28 C 10.308929 10.119094 3.780646 11.667213 11.499406 29 C 9.385742 8.689207 3.762905 10.674531 10.056101 30 C 10.429297 9.923378 4.269877 11.754473 11.300956 31 C 11.776653 11.142504 5.705296 13.086859 12.509681 32 H 2.753431 3.844324 4.310442 3.981216 4.814152 33 H 4.137565 4.473236 3.609988 5.461309 5.725487 34 H 2.924513 4.163911 4.685060 4.205070 5.162253 35 H 4.573153 3.832828 4.106378 5.595517 4.991232 36 H 3.389143 2.998904 5.355536 4.175109 3.850429 37 H 4.567137 4.625705 4.322651 5.534445 5.580568 38 H 3.998043 2.878848 4.908507 5.047147 4.192687 39 H 3.350037 1.083006 6.583922 3.865787 2.146102 40 H 2.151686 3.865191 8.644957 1.082420 3.409505 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403223 4.637624 7.079734 4.051979 5.151376 43 H 7.569215 8.314963 2.211930 8.913807 9.571533 44 H 5.560415 4.719855 8.034841 6.055924 5.273255 45 H 9.259946 9.533222 2.740589 10.625848 10.873237 46 H 7.289245 6.552383 2.671270 8.554098 7.922543 47 H 11.249152 11.154622 4.655520 12.615053 12.532639 48 H 9.710412 8.759420 4.630188 10.945420 10.094108 21 22 23 24 25 21 C 0.000000 22 C 6.879716 0.000000 23 C 4.794269 8.841028 0.000000 24 C 7.831685 2.538569 9.780702 0.000000 25 C 2.090242 7.712173 5.337711 8.008305 0.000000 26 C 8.956328 3.033329 11.088179 1.400292 9.210058 27 C 7.899108 3.763340 9.717084 1.400087 7.713768 28 C 9.984865 4.413439 12.185817 2.421515 10.026704 29 C 9.045076 4.946595 10.946910 2.421522 8.666619 30 C 10.026018 5.209404 12.123476 2.794359 9.781400 31 C 11.257006 6.620918 13.394929 4.229802 10.860558 32 H 4.832047 4.222210 4.842537 5.693605 5.970142 33 H 3.240697 3.837319 6.111863 4.603677 3.883705 34 H 2.645462 4.506828 5.150957 5.941785 4.135717 35 H 6.340955 4.877893 5.741587 4.913144 6.511714 36 H 6.021102 5.792351 4.342328 6.410440 6.494747 37 H 6.910496 4.659009 5.957931 5.393331 7.551700 38 H 3.707478 5.653482 5.091709 5.580997 3.188969 39 H 4.605852 7.257928 3.369882 7.385675 4.197516 40 H 4.711253 8.512578 2.161110 9.970309 6.014909 41 H 5.593952 9.417495 2.143793 9.809655 5.321477 42 H 1.080347 6.925065 4.875361 8.200758 3.149628 43 H 7.618089 1.079845 9.810922 2.943216 8.516107 44 H 3.134324 8.550970 5.900644 8.600380 1.080344 45 H 9.173175 2.746517 11.342641 2.161853 9.651684 46 H 7.210112 4.023732 8.801609 2.145956 6.906256 47 H 10.885119 5.077513 13.182005 3.404453 10.989014 48 H 9.312432 5.884864 11.087673 3.404658 8.695738 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805047 6.145930 8.074119 7.524358 8.389759 33 H 5.744741 4.810720 6.817063 6.048021 6.948024 34 H 7.008033 6.345522 8.214022 7.654719 8.499831 35 H 6.208014 4.753245 7.158074 5.933547 7.041437 36 H 7.668589 6.415674 8.736030 7.653707 8.731078 37 H 6.494402 5.650579 7.607812 6.897206 7.785076 38 H 6.940085 5.166866 7.779494 6.241419 7.477363 39 H 8.778625 6.965433 9.658684 8.037777 9.330828 40 H 11.148107 10.201862 12.377760 11.529010 12.553620 41 H 11.191359 9.445581 12.119488 10.520480 11.815850 42 H 9.257202 8.434521 10.368253 9.638414 10.542340 43 H 2.931362 4.299556 4.260163 5.300619 5.284877 44 H 9.805606 8.155504 10.514845 8.989027 10.142721 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261775 3.316123 0.000000 34 H 9.863788 2.595875 1.778730 0.000000 35 H 8.290706 3.058536 4.274442 4.726637 0.000000 36 H 10.018344 2.494292 4.741464 4.533668 1.776111 37 H 9.103960 2.475915 4.896140 4.856739 1.774527 38 H 8.643492 4.034869 2.566638 3.477956 3.475485 39 H 10.481066 4.297684 4.508464 4.620043 3.511440 40 H 13.912678 4.513627 6.141317 4.679872 6.473331 41 H 12.961101 5.788882 6.573286 6.162817 5.545000 42 H 11.821766 4.754466 3.634863 2.541871 6.739241 43 H 6.625176 5.158062 4.668438 5.281205 5.936032 44 H 11.126475 6.907395 4.773585 5.187333 7.119400 45 H 4.584070 6.830944 6.002430 7.062405 6.641860 46 H 4.598855 5.583467 4.264812 5.810381 3.948660 47 H 2.674809 8.949363 7.732870 9.072826 8.159133 48 H 2.675666 8.055521 6.498077 8.157955 6.177729 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975370 4.812362 0.000000 39 H 3.135359 4.678221 2.401710 0.000000 40 H 4.986880 6.192082 6.023744 4.948128 0.000000 41 H 4.510856 6.278306 4.741083 2.495395 4.297308 42 H 6.247479 7.042235 4.523978 5.261204 4.306523 43 H 6.831427 5.626114 6.641815 8.315983 9.351583 44 H 7.182076 8.308158 3.713298 4.573607 6.813162 45 H 7.950697 6.658863 7.493774 9.290993 11.199999 46 H 5.620691 5.092327 4.207809 5.937771 9.433589 47 H 9.705379 8.495285 8.826153 10.719880 13.288435 48 H 7.922181 7.343327 6.295845 8.002686 11.857133 41 42 43 44 45 41 H 0.000000 42 H 6.049620 0.000000 43 H 10.460685 7.595442 0.000000 44 H 5.553271 4.165320 9.357847 0.000000 45 H 11.635335 9.351951 2.297309 10.328833 0.000000 46 H 8.421683 7.814593 4.764758 7.318330 4.294074 47 H 13.172888 11.222000 4.718016 11.487171 2.455936 48 H 10.455784 9.999541 6.316583 8.894892 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833372 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6007711739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5586323008 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2530 2078. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000356 -0.000002836 -0.000001993 2 9 0.000000230 -0.000001885 -0.000000498 3 9 -0.000000384 0.000001525 0.000000130 4 8 -0.000000131 0.000001317 0.000000365 5 7 0.000000082 -0.000000710 0.000002725 6 7 0.000000160 -0.000000330 -0.000001288 7 7 0.000000129 0.000000515 0.000003217 8 7 0.000000085 -0.000000652 0.000004443 9 7 -0.000000273 0.000001698 -0.000000173 10 6 -0.000000067 0.000000065 0.000000263 11 6 0.000000064 -0.000000344 -0.000001446 12 6 0.000000126 -0.000001121 0.000001094 13 6 -0.000000102 0.000000501 -0.000000079 14 6 -0.000000196 0.000000956 -0.000002566 15 6 0.000000049 -0.000000972 -0.000001299 16 6 0.000000095 -0.000000556 0.000000063 17 6 -0.000000218 0.000001932 0.000000407 18 6 0.000000076 -0.000001221 -0.000001426 19 6 -0.000000029 -0.000000189 -0.000000162 20 6 -0.000000435 0.000002267 0.000000378 21 6 0.000000306 -0.000001457 0.000003276 22 6 0.000000415 -0.000002589 -0.000001651 23 6 0.000000091 0.000001274 0.000000178 24 6 0.000000082 -0.000000620 -0.000001147 25 6 -0.000000115 0.000000381 0.000004627 26 6 0.000000248 -0.000001352 -0.000001466 27 6 -0.000000112 0.000000789 -0.000000616 28 6 0.000000079 -0.000000842 -0.000001189 29 6 -0.000000236 0.000001376 -0.000000278 30 6 -0.000000120 0.000000598 -0.000000660 31 6 -0.000000138 0.000001176 -0.000000364 32 1 0.000000219 -0.000001185 -0.000001849 33 1 0.000000173 -0.000001171 0.000001309 34 1 0.000000302 -0.000002078 0.000000827 35 1 -0.000000283 0.000001757 -0.000002229 36 1 -0.000000243 0.000001432 -0.000002547 37 1 -0.000000134 0.000000585 -0.000003643 38 1 -0.000000164 0.000001505 0.000001555 39 1 -0.000000395 0.000002718 0.000000551 40 1 0.000000161 -0.000001041 -0.000000299 41 1 -0.000000482 0.000003386 0.000000588 42 1 0.000000352 -0.000002302 0.000002976 43 1 0.000000505 -0.000003537 -0.000001802 44 1 -0.000000138 0.000001270 0.000005287 45 1 0.000000348 -0.000002488 -0.000001977 46 1 -0.000000160 0.000001418 -0.000000275 47 1 0.000000195 -0.000001443 -0.000001501 48 1 -0.000000374 0.000002480 0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005287 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000047 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 46 DE= -4.37D-11 DEPred=-1.57D-11 R= 2.79D+00 Trust test= 2.79D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00141 0.00293 0.00350 0.00428 0.00591 Eigenvalues --- 0.00795 0.00996 0.01193 0.01453 0.01511 Eigenvalues --- 0.01754 0.01861 0.01940 0.02089 0.02100 Eigenvalues --- 0.02152 0.02161 0.02185 0.02197 0.02205 Eigenvalues --- 0.02212 0.02216 0.02219 0.02237 0.02250 Eigenvalues --- 0.02266 0.02278 0.02287 0.02324 0.02480 Eigenvalues --- 0.02513 0.02635 0.02743 0.02931 0.03900 Eigenvalues --- 0.04939 0.05161 0.05335 0.05561 0.05620 Eigenvalues --- 0.05692 0.05934 0.06338 0.06489 0.06916 Eigenvalues --- 0.07693 0.08233 0.08403 0.09315 0.12416 Eigenvalues --- 0.14565 0.15264 0.15502 0.15877 0.15959 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16024 0.16068 0.16131 0.16335 0.17101 Eigenvalues --- 0.17543 0.19350 0.20336 0.21983 0.22135 Eigenvalues --- 0.22714 0.23028 0.23341 0.24023 0.24099 Eigenvalues --- 0.24180 0.24795 0.24872 0.24979 0.25124 Eigenvalues --- 0.25269 0.25711 0.25904 0.26528 0.27403 Eigenvalues --- 0.28525 0.29025 0.29705 0.30685 0.31904 Eigenvalues --- 0.32419 0.32916 0.33206 0.34511 0.34562 Eigenvalues --- 0.34613 0.34707 0.34881 0.35036 0.35165 Eigenvalues --- 0.35480 0.35489 0.35507 0.35586 0.35648 Eigenvalues --- 0.35723 0.35771 0.35984 0.36052 0.36238 Eigenvalues --- 0.36271 0.39957 0.41980 0.42134 0.42588 Eigenvalues --- 0.43155 0.43541 0.44580 0.45875 0.46400 Eigenvalues --- 0.46789 0.47091 0.47364 0.47771 0.47855 Eigenvalues --- 0.48337 0.49252 0.49546 0.49988 0.51945 Eigenvalues --- 0.52503 0.53620 0.54895 0.56432 0.60981 Eigenvalues --- 0.64712 0.65620 1.28002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.73422334D-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: 0.47948 0.52052 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 -0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 -0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 -0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 -0.00000 0.00000 0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 0.00000 -0.00000 2.04658 R32 2.58414 0.00000 -0.00000 0.00000 -0.00000 2.58414 R33 2.78870 0.00000 -0.00000 0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 0.00000 2.61925 R35 2.04548 0.00000 0.00000 -0.00000 0.00000 2.04548 R36 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 -0.00000 0.00000 -0.00000 2.04156 R39 2.04061 0.00000 -0.00000 0.00000 -0.00000 2.04061 R40 2.64617 0.00000 -0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 0.00000 0.00000 -0.00000 0.00000 2.64578 R42 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 -0.00000 -0.00000 0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 0.00000 -0.00000 0.00000 2.04757 R47 2.64509 0.00000 0.00000 -0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 0.00000 0.00000 -0.00000 0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 -0.00000 0.00000 0.00000 2.71260 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 -0.00000 -0.00000 0.00000 -0.00000 2.09721 A4 1.91070 0.00000 -0.00000 0.00000 0.00000 1.91070 A5 2.26821 0.00000 -0.00000 0.00000 -0.00000 2.26821 A6 1.95297 0.00000 -0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 -0.00000 -0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 -0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 -0.00000 -0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 -0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85630 0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 0.00000 -0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 -0.00000 -0.00000 -0.00000 1.87472 A21 1.93250 -0.00000 -0.00000 0.00000 -0.00000 1.93250 A22 1.89715 0.00000 -0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 -0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A25 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 -0.00000 0.00000 0.00000 0.00000 1.90769 A27 2.14558 -0.00000 -0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 0.00000 0.00000 0.00000 0.00000 2.10632 A29 2.03128 0.00000 0.00000 0.00000 0.00000 2.03128 A30 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A31 1.92868 -0.00000 -0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 0.00000 -0.00000 0.00000 -0.00000 1.91882 A33 1.90060 -0.00000 0.00000 -0.00000 0.00000 1.90060 A34 1.89820 -0.00000 0.00000 -0.00000 0.00000 1.89820 A35 1.89261 0.00000 -0.00000 0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18366 0.00000 -0.00000 0.00000 -0.00000 2.18366 A39 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A40 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 A41 2.15878 -0.00000 -0.00000 -0.00000 -0.00000 2.15878 A42 2.13251 -0.00000 -0.00000 -0.00000 -0.00000 2.13251 A43 2.05890 0.00000 -0.00000 0.00000 -0.00000 2.05890 A44 2.09175 0.00000 0.00000 -0.00000 0.00000 2.09175 A45 2.00355 0.00000 0.00000 0.00000 0.00000 2.00355 A46 2.07296 0.00000 0.00000 0.00000 0.00000 2.07296 A47 2.20659 -0.00000 -0.00000 -0.00000 -0.00000 2.20659 A48 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 A49 2.11199 -0.00000 0.00000 -0.00000 -0.00000 2.11199 A50 2.12443 0.00000 -0.00000 0.00000 0.00000 2.12443 A51 2.06676 -0.00000 -0.00000 -0.00000 -0.00000 2.06676 A52 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A53 2.09606 0.00000 0.00000 0.00000 0.00000 2.09606 A54 1.92810 0.00000 0.00000 -0.00000 0.00000 1.92810 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0.00000 0.00000 0.00000 2.07690 A74 2.09931 -0.00000 0.00000 -0.00000 0.00000 2.09931 A75 2.08884 -0.00000 -0.00000 0.00000 -0.00000 2.08884 A76 2.09973 -0.00000 0.00000 -0.00000 0.00000 2.09973 A77 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A78 2.08907 -0.00000 -0.00000 0.00000 -0.00000 2.08907 A79 2.10003 -0.00000 0.00000 -0.00000 0.00000 2.10003 A80 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A81 2.09658 0.00000 0.00000 -0.00000 0.00000 2.09658 A82 2.09249 -0.00000 -0.00000 0.00000 -0.00000 2.09249 A83 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D1 0.00687 -0.00000 0.00000 -0.00000 0.00000 0.00687 D2 3.14068 -0.00000 -0.00000 0.00000 -0.00000 3.14068 D3 -0.00551 0.00000 -0.00000 0.00000 -0.00000 -0.00551 D4 3.12242 0.00000 -0.00000 -0.00000 -0.00000 3.12241 D5 -2.83878 -0.00000 0.00000 -0.00000 0.00000 -2.83878 D6 -0.75326 0.00000 0.00000 -0.00000 0.00000 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0.00088 -0.00000 0.00000 -0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.475272D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708874 2.595367 2 9 0 -3.549898 -0.981863 1.771365 3 9 0 -6.992977 -0.952898 -1.393270 4 8 0 -0.814896 0.231197 -1.270368 5 7 0 -2.111728 2.017694 0.699432 6 7 0 1.553706 -1.055947 0.250852 7 7 0 -1.843999 2.724643 -0.423026 8 7 0 -3.651466 3.571101 0.626988 9 7 0 8.626132 1.001720 -1.667485 10 6 0 -1.512632 -0.224614 -0.138027 11 6 0 -0.879756 -1.584675 0.284826 12 6 0 -1.359977 0.815571 0.999489 13 6 0 -2.998399 -0.432618 -0.467549 14 6 0 -0.817422 -2.562691 -0.892873 15 6 0 0.487348 -1.413737 0.896258 16 6 0 -3.943222 -0.796311 0.490265 17 6 0 -3.470654 -0.255251 -1.767947 18 6 0 2.655984 -0.987363 1.076717 19 6 0 -5.286857 -0.977080 0.213083 20 6 0 -4.810289 -0.426558 -2.099267 21 6 0 -3.195488 2.528524 1.301665 22 6 0 2.413458 -1.305267 2.384418 23 6 0 -5.696581 -0.784505 -1.096943 24 6 0 3.950457 -0.574592 0.500785 25 6 0 -2.794222 3.643729 -0.420082 26 6 0 5.148905 -0.723972 1.209465 27 6 0 3.985166 -0.018179 -0.783521 28 6 0 6.353261 -0.318268 0.657506 29 6 0 5.184385 0.389001 -1.346558 30 6 0 6.374173 0.241655 -0.625172 31 6 0 7.619622 0.661813 -1.202080 32 1 0 -1.533293 -2.001975 1.055954 33 1 0 -0.304793 1.077921 1.097330 34 1 0 -1.724108 0.427694 1.949755 35 1 0 -0.155896 -2.177026 -1.669257 36 1 0 -1.812400 -2.713207 -1.318439 37 1 0 -0.436368 -3.529172 -0.554815 38 1 0 -1.006737 1.179331 -1.369371 39 1 0 -2.756417 0.018042 -2.534810 40 1 0 -5.984388 -1.255950 0.992388 41 1 0 -5.164703 -0.286472 -3.113107 42 1 0 -3.603698 2.118387 2.213971 43 1 0 3.097933 -1.312026 3.219591 44 1 0 -2.863461 4.390510 -1.197685 45 1 0 5.150330 -1.171947 2.196981 46 1 0 3.058052 0.092318 -1.333328 47 1 0 7.277074 -0.438577 1.211715 48 1 0 5.203454 0.821581 -2.340411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446698 0.000000 3 F 8.750547 4.676596 0.000000 4 O 4.602669 4.266602 6.291731 0.000000 5 N 5.071716 3.494956 6.085262 2.958624 0.000000 6 N 2.560235 5.325807 8.703996 3.095339 4.804570 7 N 5.961692 4.632886 6.401379 2.827422 1.353280 8 N 7.155686 4.695678 5.976094 4.775044 2.188404 9 N 9.349482 12.806872 15.743325 9.480738 11.042469 10 C 3.851526 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114938 6.370763 2.391699 3.829715 12 C 3.661861 2.936377 6.370515 2.406420 1.449229 13 C 5.012730 2.370349 4.133316 2.419268 2.855181 14 C 3.921933 4.130812 6.401508 2.819276 5.019023 15 C 1.745798 4.153514 7.836426 3.015943 4.309136 16 C 5.232019 1.352905 3.587928 3.733902 3.364038 17 C 6.248241 3.613997 3.610243 2.745409 3.619519 18 C 2.534929 6.244641 9.960144 4.363565 5.648344 19 C 6.539250 2.333515 2.343459 4.864052 4.391657 20 C 7.395919 4.108375 2.353634 4.133145 4.592311 21 C 5.938541 3.559360 5.814113 4.190499 1.340958 22 C 1.716104 6.003502 10.142786 5.112773 5.861617 23 C 7.494041 3.588090 1.340451 4.989247 4.891877 24 C 3.982462 7.618108 11.112574 5.147316 6.596173 25 C 7.097032 5.173933 6.301239 4.035603 2.088803 26 C 4.707763 8.720745 12.419820 6.529076 7.777766 27 C 4.968323 8.014569 11.034723 4.831128 6.596669 28 C 6.081623 9.987672 13.517785 7.443190 8.781487 29 C 6.286884 9.374881 12.251164 6.001839 7.750611 30 C 6.760762 10.282391 13.442382 7.217970 8.770371 31 C 8.192099 11.674811 14.702785 8.445779 10.007664 32 H 2.776648 2.370472 6.075147 3.303774 4.076694 33 H 3.337926 3.902274 7.420184 2.565763 2.075214 34 H 3.338711 2.313478 6.390840 3.351786 2.059529 35 H 4.386685 4.978509 6.951283 2.528424 5.199196 36 H 4.789370 3.945040 5.471989 3.109155 5.151973 37 H 3.829589 4.646930 7.094315 3.846515 5.928549 38 H 5.213281 4.582864 6.354686 0.972400 2.490743 39 H 6.454324 4.491387 4.493804 2.326748 3.856754 40 H 6.945963 2.570733 2.607768 5.835693 5.079376 41 H 8.348580 5.191265 2.597027 4.752315 5.400490 42 H 5.815971 3.132147 5.825134 4.845567 2.128366 43 H 2.453221 6.811756 11.101077 6.152356 6.676736 44 H 8.044322 6.176475 6.755973 4.637002 3.129602 45 H 4.442048 8.712705 12.664824 7.040968 8.071799 46 H 4.895417 7.379565 10.105407 3.875948 5.879269 47 H 6.783432 10.855030 14.514986 8.490542 9.718297 48 H 7.107694 9.837697 12.361181 6.141179 8.011443 6 7 8 9 10 6 N 0.000000 7 N 5.127511 0.000000 8 N 6.974587 2.255207 0.000000 9 N 7.611387 10.683669 12.751695 0.000000 10 C 3.200745 2.981468 4.423496 10.326551 0.000000 11 C 2.490471 4.472253 5.863572 10.043050 1.558557 12 C 3.542963 2.429482 3.603141 10.337783 1.548945 13 C 4.650409 3.361982 4.201698 11.773992 1.536020 14 C 3.033255 5.406525 6.925690 10.123525 2.553372 15 C 1.296797 4.929694 6.484666 8.868315 2.546306 16 C 5.508261 4.199757 4.379281 12.879342 2.574754 17 C 5.473651 3.651656 4.517674 12.162331 2.547829 18 C 1.379048 6.023128 7.795241 6.865111 4.408485 19 C 6.841122 5.095161 4.850955 14.178274 3.864487 20 C 6.813195 4.640984 4.975602 13.519017 3.842108 21 C 6.042142 2.199896 1.322903 12.284041 3.533340 22 C 2.313750 6.499835 7.978146 7.767717 4.790064 23 C 7.379492 5.254586 5.111334 14.444938 4.328791 24 C 2.457353 6.731575 8.659788 5.389628 5.511434 25 C 6.437514 1.321988 1.355175 11.788160 4.084863 26 C 3.735585 7.966095 9.809865 4.831765 6.814775 27 C 2.838818 6.452302 8.555152 4.833233 5.539409 28 C 4.872911 8.810331 10.734183 3.509115 7.906574 29 C 4.221542 7.463666 9.596505 3.510561 6.832796 30 C 5.068342 8.587459 10.637977 2.595271 7.915580 31 C 6.469702 9.717115 11.783330 1.159827 9.236667 32 H 3.327570 4.962342 5.977444 10.938610 2.141268 33 H 2.953630 2.718885 4.199689 9.349407 2.163696 34 H 3.978885 3.304609 3.917324 10.979134 2.197513 35 H 2.804706 5.331899 7.108637 9.339616 2.827952 36 H 4.066923 5.511169 6.830767 11.085371 2.770619 37 H 3.275109 6.411630 7.883361 10.192935 3.500308 38 H 3.765297 1.996138 4.086637 9.639117 1.934735 39 H 5.243141 3.552158 4.839660 11.457848 2.711172 40 H 7.577119 5.915347 5.373681 15.021294 4.726319 41 H 7.552836 5.227851 5.582031 13.926104 4.710898 42 H 6.366243 3.227668 2.152016 12.879494 3.923532 43 H 3.356132 7.347519 8.724729 7.732911 5.806321 44 H 7.160552 2.101074 2.149841 11.988133 4.924123 45 H 4.091036 8.424280 10.120918 5.633837 7.123535 46 H 2.468035 5.638075 7.807842 5.651741 4.735012 47 H 5.836210 9.791441 11.655574 3.490587 8.895308 48 H 4.853907 7.547490 9.735242 3.492850 7.144986 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078112 0.000000 15 C 1.507330 2.897081 3.869496 2.494696 0.000000 16 C 3.169944 3.087171 1.393689 3.847569 4.491770 17 C 3.562864 3.641472 1.394819 3.623489 4.909772 18 C 3.672238 4.402781 5.887661 4.292492 2.217508 19 C 4.449366 4.387758 2.448824 4.869615 5.830853 20 C 4.740699 4.801023 2.438337 4.686303 6.165440 21 C 4.828559 2.528758 3.455043 6.032550 5.410088 22 C 3.915560 4.544754 6.179274 4.770780 2.436449 23 C 5.074580 5.075569 2.792874 5.197094 6.527616 24 C 4.939419 5.511984 7.017437 5.350466 3.585204 25 C 5.612333 3.474294 4.081733 6.530767 6.170852 26 C 6.159587 6.691773 8.323210 6.587698 4.722709 27 C 5.221373 5.696035 7.002984 5.436115 4.123587 28 C 7.352497 7.803626 9.419786 7.672015 5.972101 29 C 6.582599 6.965240 8.270772 6.703730 5.508379 30 C 7.535454 7.923761 9.398117 7.723669 6.301570 31 C 8.916110 9.246824 10.699518 9.037519 7.718825 32 H 1.093567 2.823436 2.632580 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180640 2.622266 34 H 2.744913 1.089057 2.864841 4.224336 3.064517 35 H 2.166401 4.186604 3.544981 1.090471 2.752860 36 H 2.171145 4.246145 2.707711 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726523 38 H 3.223697 2.422519 2.716317 3.776985 3.753580 39 H 3.747119 3.882958 2.129605 3.621579 4.933987 40 H 5.163910 5.067190 3.424239 5.653257 6.474373 41 H 5.620681 5.709981 3.422457 5.386043 7.020784 42 H 4.985392 2.864713 3.750274 6.271228 5.563176 43 H 4.950675 5.415577 7.178692 5.814338 3.496194 44 H 6.468057 4.457379 4.879946 7.254390 7.021524 45 H 6.339449 6.911462 8.605121 6.862611 4.847034 46 H 4.575703 5.048179 6.140500 4.718302 3.721260 47 H 8.288941 8.730211 10.411787 8.629138 6.866646 48 H 7.048928 7.364346 8.505941 7.056884 6.141199 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627967 6.794394 0.000000 19 C 1.383786 2.782825 7.989662 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503143 4.153028 6.830211 4.224701 4.786067 22 C 6.652385 7.277873 1.367467 8.007325 8.547402 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896799 7.766725 1.475716 9.250553 9.139631 25 C 4.675777 4.180472 7.306994 5.288289 4.842667 26 C 9.120814 9.131345 2.510309 10.486275 10.498652 27 C 8.067673 7.524264 2.483249 9.374600 8.902696 28 C 10.308931 10.119096 3.780646 11.667215 11.499408 29 C 9.385738 8.689207 3.762904 10.674529 10.056103 30 C 10.429296 9.923380 4.269876 11.754472 11.300958 31 C 11.776651 11.142506 5.705296 13.086859 12.509684 32 H 2.753432 3.844324 4.310442 3.981217 4.814152 33 H 4.137565 4.473236 3.609989 5.461308 5.725486 34 H 2.924512 4.163910 4.685060 4.205069 5.162252 35 H 4.573155 3.832829 4.106378 5.595520 4.991234 36 H 3.389144 2.998902 5.355536 4.175111 3.850428 37 H 4.567137 4.625704 4.322653 5.534445 5.580567 38 H 3.998043 2.878849 4.908506 5.047147 4.192688 39 H 3.350037 1.083006 6.583923 3.865787 2.146102 40 H 2.151686 3.865191 8.644956 1.082420 3.409506 41 H 3.838781 2.163384 8.899945 3.399324 1.083099 42 H 3.403220 4.637621 7.079735 4.051974 5.151372 43 H 7.569216 8.314964 2.211930 8.913808 9.571534 44 H 5.560411 4.719849 8.034842 6.055918 5.273247 45 H 9.259949 9.533223 2.740588 10.625850 10.873237 46 H 7.289238 6.552381 2.671270 8.554093 7.922543 47 H 11.249155 11.154625 4.655520 12.615055 12.532641 48 H 9.710406 8.759420 4.630188 10.945417 10.094110 21 22 23 24 25 21 C 0.000000 22 C 6.879722 0.000000 23 C 4.794263 8.841029 0.000000 24 C 7.831683 2.538568 9.780703 0.000000 25 C 2.090241 7.712179 5.337704 8.008304 0.000000 26 C 8.956345 3.033330 11.088180 1.400292 9.210076 27 C 7.899081 3.763337 9.717084 1.400087 7.713739 28 C 9.984877 4.413439 12.185818 2.421514 10.026718 29 C 9.045049 4.946592 10.946910 2.421522 8.666590 30 C 10.026010 5.209402 12.123476 2.794359 9.781393 31 C 11.256996 6.620916 13.394930 4.229802 10.860548 32 H 4.832048 4.222210 4.842537 5.693605 5.970142 33 H 3.240697 3.837325 6.111862 4.603674 3.883706 34 H 2.645461 4.506832 5.150956 5.941782 4.135717 35 H 6.340954 4.877892 5.741590 4.913146 6.511712 36 H 6.021099 5.792350 4.342328 6.410442 6.494741 37 H 6.910495 4.659008 5.957931 5.393336 7.551697 38 H 3.707477 5.653485 5.091709 5.580995 3.188967 39 H 4.605849 7.257930 3.369882 7.385676 4.197512 40 H 4.711248 8.512578 2.161110 9.970309 6.014904 41 H 5.593946 9.417497 2.143793 9.809657 5.321470 42 H 1.080347 6.925072 4.875356 8.200756 3.149627 43 H 7.618097 1.079845 9.810923 2.943214 8.516115 44 H 3.134324 8.550977 5.900636 8.600379 1.080344 45 H 9.173208 2.746521 11.342642 2.161853 9.651718 46 H 7.210066 4.023727 8.801608 2.145956 6.906204 47 H 10.885142 5.077514 13.182007 3.404453 10.989039 48 H 9.312389 5.884860 11.087673 3.404658 8.695689 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805043 6.145934 8.074117 7.524362 8.389760 33 H 5.744755 4.810695 6.817072 6.047997 6.948017 34 H 7.008043 6.345503 8.214028 7.654701 8.499824 35 H 6.208004 4.753266 7.158068 5.933567 7.041444 36 H 7.668580 6.415691 8.736024 7.653724 8.731083 37 H 6.494390 5.650606 7.607805 6.897232 7.785086 38 H 6.940092 5.166851 7.779500 6.241405 7.477360 39 H 8.778627 6.965434 9.658686 8.037779 9.330830 40 H 11.148108 10.201859 12.377761 11.529007 12.553619 41 H 11.191360 9.445584 12.119490 10.520483 11.815854 42 H 9.257218 8.434496 10.368264 9.638389 10.542332 43 H 2.931365 4.299550 4.260164 5.300612 5.284872 44 H 9.805626 8.155474 10.514860 8.988996 10.142714 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261766 3.316125 0.000000 34 H 9.863781 2.595878 1.778730 0.000000 35 H 8.290714 3.058536 4.274442 4.726638 0.000000 36 H 10.018351 2.494292 4.741463 4.533669 1.776111 37 H 9.103971 2.475914 4.896141 4.856741 1.774528 38 H 8.643488 4.034869 2.566637 3.477956 3.475484 39 H 10.481069 4.297683 4.508464 4.620043 3.511440 40 H 13.912677 4.513628 6.141316 4.679871 6.473334 41 H 12.961105 5.788882 6.573285 6.162816 5.545002 42 H 11.821756 4.754468 3.634864 2.541872 6.739241 43 H 6.625171 5.158062 4.668444 5.281210 5.936030 44 H 11.126465 6.907394 4.773586 5.187332 7.119397 45 H 4.584070 6.830937 6.002458 7.062426 6.641838 46 H 4.598855 5.583474 4.264767 5.810350 3.948700 47 H 2.674809 8.949359 7.732887 9.072839 8.159120 48 H 2.675666 8.055527 6.498042 8.157928 6.177760 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975367 4.812361 0.000000 39 H 3.135355 4.678219 2.401711 0.000000 40 H 4.986883 6.192083 6.023744 4.948128 0.000000 41 H 4.510855 6.278305 4.741083 2.495395 4.297308 42 H 6.247477 7.042235 4.523977 5.261202 4.306518 43 H 6.831427 5.626114 6.641818 8.315985 9.351584 44 H 7.182069 8.308154 3.713296 4.573602 6.813157 45 H 7.950677 6.658835 7.493787 9.290993 11.200001 46 H 5.620721 5.092372 4.207780 5.937771 9.433583 47 H 9.705368 8.495269 8.826163 10.719883 13.288437 48 H 7.922207 7.343365 6.295823 8.002688 11.857128 41 42 43 44 45 41 H 0.000000 42 H 6.049615 0.000000 43 H 10.460687 7.595450 0.000000 44 H 5.553262 4.165320 9.357855 0.000000 45 H 11.635334 9.351983 2.297321 10.328868 0.000000 46 H 8.421686 7.814550 4.764750 7.318276 4.294074 47 H 13.172890 11.222022 4.718019 11.487198 2.455936 48 H 10.455789 9.999501 6.316575 8.894841 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833374 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6009615058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5588226168 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3342 2933. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3470 3240. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000415 -0.000002836 -0.000001864 2 9 0.000000270 -0.000001899 -0.000000414 3 9 -0.000000260 0.000001548 0.000000149 4 8 -0.000000242 0.000001392 0.000000467 5 7 -0.000000020 -0.000000632 0.000002688 6 7 -0.000000105 -0.000000301 -0.000001309 7 7 -0.000000056 0.000000369 0.000003457 8 7 0.000000014 -0.000000640 0.000004631 9 7 -0.000000330 0.000001649 -0.000000133 10 6 -0.000000055 0.000000157 0.000000097 11 6 0.000000017 -0.000000305 -0.000001444 12 6 0.000000129 -0.000001063 0.000001165 13 6 -0.000000127 0.000000463 0.000000127 14 6 -0.000000158 0.000000939 -0.000002547 15 6 0.000000215 -0.000000993 -0.000001556 16 6 0.000000157 -0.000000472 -0.000000284 17 6 -0.000000206 0.000001914 0.000000464 18 6 0.000000150 -0.000001215 -0.000001403 19 6 0.000000034 -0.000000209 -0.000000097 20 6 -0.000000303 0.000002301 0.000000340 21 6 0.000000442 -0.000001622 0.000003313 22 6 0.000000341 -0.000002652 -0.000001581 23 6 -0.000000195 0.000001194 0.000000200 24 6 0.000000153 -0.000000599 -0.000001108 25 6 0.000000102 0.000000501 0.000004279 26 6 0.000000188 -0.000001376 -0.000001461 27 6 -0.000000153 0.000000759 -0.000000558 28 6 0.000000074 -0.000000815 -0.000001140 29 6 -0.000000220 0.000001369 -0.000000360 30 6 -0.000000187 0.000000549 -0.000000602 31 6 0.000000066 0.000001284 -0.000000482 32 1 0.000000165 -0.000001147 -0.000001822 33 1 0.000000174 -0.000001218 0.000001311 34 1 0.000000339 -0.000002099 0.000000799 35 1 -0.000000292 0.000001764 -0.000002213 36 1 -0.000000217 0.000001417 -0.000002541 37 1 -0.000000121 0.000000569 -0.000003640 38 1 -0.000000161 0.000001420 0.000001524 39 1 -0.000000390 0.000002746 0.000000555 40 1 0.000000143 -0.000001040 -0.000000320 41 1 -0.000000498 0.000003388 0.000000579 42 1 0.000000381 -0.000002338 0.000002902 43 1 0.000000497 -0.000003539 -0.000001805 44 1 -0.000000151 0.000001340 0.000005260 45 1 0.000000332 -0.000002406 -0.000001973 46 1 -0.000000212 0.000001345 -0.000000302 47 1 0.000000204 -0.000001372 -0.000001494 48 1 -0.000000342 0.000002410 0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005260 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000055 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 47 DE= 2.41D-11 DEPred=-1.48D-11 R=-1.63D+00 Trust test=-1.63D+00 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00198 0.00297 0.00329 0.00470 0.00587 Eigenvalues --- 0.00814 0.00989 0.01210 0.01459 0.01509 Eigenvalues --- 0.01736 0.01851 0.01939 0.02085 0.02101 Eigenvalues --- 0.02152 0.02162 0.02179 0.02199 0.02204 Eigenvalues --- 0.02210 0.02215 0.02219 0.02244 0.02253 Eigenvalues --- 0.02266 0.02278 0.02287 0.02325 0.02479 Eigenvalues --- 0.02511 0.02622 0.02730 0.02919 0.03895 Eigenvalues --- 0.04948 0.05165 0.05329 0.05568 0.05619 Eigenvalues --- 0.05689 0.05887 0.06311 0.06480 0.06899 Eigenvalues --- 0.07709 0.08234 0.08327 0.09304 0.12408 Eigenvalues --- 0.14423 0.15016 0.15438 0.15890 0.15956 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16022 0.16069 0.16134 0.16352 0.17079 Eigenvalues --- 0.17569 0.19376 0.19635 0.21973 0.22056 Eigenvalues --- 0.22736 0.22902 0.23325 0.23977 0.24078 Eigenvalues --- 0.24210 0.24788 0.24855 0.24975 0.25132 Eigenvalues --- 0.25257 0.25712 0.25900 0.26551 0.27427 Eigenvalues --- 0.28515 0.28980 0.29671 0.30689 0.31863 Eigenvalues --- 0.32502 0.32870 0.33235 0.34510 0.34547 Eigenvalues --- 0.34610 0.34704 0.34869 0.34955 0.35069 Eigenvalues --- 0.35470 0.35488 0.35506 0.35600 0.35649 Eigenvalues --- 0.35727 0.35770 0.35977 0.36050 0.36215 Eigenvalues --- 0.36339 0.40066 0.41965 0.42101 0.42599 Eigenvalues --- 0.43009 0.43520 0.44450 0.45849 0.46396 Eigenvalues --- 0.46782 0.47058 0.47386 0.47768 0.47843 Eigenvalues --- 0.48408 0.49286 0.49480 0.49976 0.51945 Eigenvalues --- 0.52447 0.53560 0.54872 0.56342 0.61108 Eigenvalues --- 0.64632 0.65814 1.28053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-6.41799591D-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= 1.98148846D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24296 R3 2.55662 -0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 -0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 -0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 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 0.000365 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-3.870372D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758883 -1.708868 2.595363 2 9 0 -3.549905 -0.981873 1.771352 3 9 0 -6.992966 -0.952898 -1.393303 4 8 0 -0.814891 0.231225 -1.270353 5 7 0 -2.111738 2.017692 0.699468 6 7 0 1.553708 -1.055943 0.250849 7 7 0 -1.844012 2.724660 -0.422978 8 7 0 -3.651497 3.571080 0.627036 9 7 0 8.626140 1.001672 -1.667512 10 6 0 -1.512631 -0.224602 -0.138021 11 6 0 -0.879754 -1.584666 0.284819 12 6 0 -1.359981 0.815569 0.999509 13 6 0 -2.998396 -0.432606 -0.467552 14 6 0 -0.817417 -2.562672 -0.892888 15 6 0 0.487349 -1.413732 0.896253 16 6 0 -3.943223 -0.796313 0.490251 17 6 0 -3.470644 -0.255230 -1.767952 18 6 0 2.655985 -0.987359 1.076715 19 6 0 -5.286855 -0.977086 0.213061 20 6 0 -4.810276 -0.426541 -2.099282 21 6 0 -3.195509 2.528499 1.301701 22 6 0 2.413456 -1.305261 2.384416 23 6 0 -5.696573 -0.784501 -1.096967 24 6 0 3.950460 -0.574593 0.500782 25 6 0 -2.794247 3.643733 -0.420028 26 6 0 5.148897 -0.723882 1.209499 27 6 0 3.985182 -0.018280 -0.783568 28 6 0 6.353254 -0.318189 0.657535 29 6 0 5.184402 0.388887 -1.346612 30 6 0 6.374179 0.241632 -0.625188 31 6 0 7.619629 0.661777 -1.202103 32 1 0 -1.533293 -2.001972 1.055942 33 1 0 -0.304798 1.077922 1.097351 34 1 0 -1.724107 0.427678 1.949771 35 1 0 -0.155890 -2.176999 -1.669269 36 1 0 -1.812393 -2.713188 -1.318456 37 1 0 -0.436361 -3.529155 -0.554836 38 1 0 -1.006741 1.179358 -1.369349 39 1 0 -2.756404 0.018073 -2.534809 40 1 0 -5.984390 -1.255965 0.992358 41 1 0 -5.164684 -0.286447 -3.113123 42 1 0 -3.603719 2.118342 2.213998 43 1 0 3.097928 -1.312025 3.219591 44 1 0 -2.863489 4.390525 -1.197621 45 1 0 5.150314 -1.171773 2.197053 46 1 0 3.058078 0.092149 -1.333403 47 1 0 7.277058 -0.438426 1.211774 48 1 0 5.203481 0.821388 -2.340499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446703 0.000000 3 F 8.750549 4.676596 0.000000 4 O 4.602661 4.266600 6.291730 0.000000 5 N 5.071700 3.494947 6.085268 2.958627 0.000000 6 N 2.560236 5.325813 8.703993 3.095339 4.804580 7 N 5.961679 4.632876 6.401382 2.827428 1.353280 8 N 7.155670 4.695653 5.976082 4.775044 2.188405 9 N 9.349485 12.806885 15.743316 9.480738 11.042505 10 C 3.851520 2.893035 5.669234 1.405985 2.467428 11 C 2.835344 3.114939 6.370760 2.391700 3.829713 12 C 3.661846 2.936376 6.370521 2.406419 1.449229 13 C 5.012728 2.370348 4.133316 2.419267 2.855182 14 C 3.921938 4.130811 6.401499 2.819281 5.019024 15 C 1.745798 4.153519 7.836424 3.015941 4.309136 16 C 5.232022 1.352905 3.587928 3.733901 3.364035 17 C 6.248238 3.613996 3.610243 2.745408 3.619526 18 C 2.534930 6.244648 9.960142 4.363560 5.648348 19 C 6.539252 2.333515 2.343459 4.864051 4.391658 20 C 7.395917 4.108375 2.353634 4.133144 4.592318 21 C 5.938524 3.559337 5.814108 4.190498 1.340958 22 C 1.716103 6.003507 10.142785 5.112764 5.861608 23 C 7.494042 3.588090 1.340450 4.989246 4.891882 24 C 3.982463 7.618116 11.112571 5.147313 6.596185 25 C 7.097017 5.173915 6.301232 4.035605 2.088803 26 C 4.707764 8.720745 12.419817 6.529063 7.777736 27 C 4.968327 8.014591 11.034719 4.831141 6.596743 28 C 6.081625 9.987674 13.517780 7.443179 8.781468 29 C 6.286888 9.374903 12.251157 6.001849 7.750684 30 C 6.760766 10.282403 13.442375 7.217969 8.770398 31 C 8.192103 11.674824 14.702777 8.445778 10.007696 32 H 2.776652 2.370472 6.075145 3.303773 4.076687 33 H 3.337913 3.902276 7.420187 2.565758 2.075214 34 H 3.338691 2.313483 6.390853 3.351786 2.059530 35 H 4.386689 4.978507 6.951272 2.528430 5.199201 36 H 4.789374 3.945037 5.471979 3.109163 5.151976 37 H 3.829596 4.646930 7.094307 3.846519 5.928548 38 H 5.213274 4.582860 6.354681 0.972400 2.490748 39 H 6.454319 4.491387 4.493804 2.326748 3.856763 40 H 6.945968 2.570734 2.607767 5.835693 5.079375 41 H 8.348577 5.191265 2.597027 4.752314 5.400500 42 H 5.815950 3.132118 5.825129 4.845562 2.128365 43 H 2.453218 6.811761 11.101076 6.152347 6.676725 44 H 8.044309 6.176457 6.755963 4.637005 3.129602 45 H 4.442048 8.712697 12.664825 7.040951 8.071731 46 H 4.895423 7.379598 10.105403 3.875978 5.879394 47 H 6.783432 10.855026 14.514981 8.490526 9.718254 48 H 7.107699 9.837725 12.361173 6.141198 8.011552 6 7 8 9 10 6 N 0.000000 7 N 5.127524 0.000000 8 N 6.974598 2.255207 0.000000 9 N 7.611385 10.683708 12.751752 0.000000 10 C 3.200747 2.981469 4.423489 10.326556 0.000000 11 C 2.490470 4.472255 5.863564 10.043046 1.558557 12 C 3.542970 2.429482 3.603140 10.337807 1.548945 13 C 4.650409 3.361982 4.201686 11.773992 1.536019 14 C 3.033249 5.406532 6.925683 10.123505 2.553374 15 C 1.296796 4.929696 6.484664 8.868314 2.546306 16 C 5.508264 4.199753 4.379261 12.879347 2.574754 17 C 5.473647 3.651662 4.517668 12.162322 2.547828 18 C 1.379048 6.023133 7.795249 6.865113 4.408485 19 C 6.841122 5.095158 4.850936 14.178275 3.864487 20 C 6.813190 4.640990 4.975595 13.519005 3.842107 21 C 6.042150 2.199896 1.322903 12.284088 3.533334 22 C 2.313749 6.499827 7.978141 7.767722 4.790060 23 C 7.379490 5.254589 5.111321 14.444932 4.328792 24 C 2.457353 6.731590 8.659809 5.389629 5.511436 25 C 6.437526 1.321988 1.355175 11.788212 4.084860 26 C 3.735593 7.966065 9.809836 4.831765 6.814766 27 C 2.838807 6.452383 8.555243 4.833234 5.539427 28 C 4.872916 8.810312 10.734169 3.509115 7.906568 29 C 4.221534 7.463748 9.596600 3.510562 6.832811 30 C 5.068341 8.587489 10.638019 2.595271 7.915584 31 C 6.469700 9.717150 11.783381 1.159827 9.236672 32 H 3.327570 4.962338 5.977429 10.938608 2.141266 33 H 2.953640 2.718883 4.199693 9.349435 2.163695 34 H 3.978887 3.304609 3.917325 10.979154 2.197514 35 H 2.804700 5.331909 7.108635 9.339593 2.827953 36 H 4.066918 5.511177 6.830759 11.085351 2.770622 37 H 3.275100 6.411635 7.883353 10.192907 3.500309 38 H 3.765304 1.996146 4.086639 9.639133 1.934734 39 H 5.243135 3.552168 4.839660 11.457835 2.711172 40 H 7.577121 5.915343 5.373659 15.021299 4.726319 41 H 7.552829 5.227860 5.582029 13.926086 4.710897 42 H 6.366246 3.227667 2.152017 12.879539 3.923523 43 H 3.356132 7.347510 8.724723 7.732923 5.806316 44 H 7.160566 2.101074 2.149842 11.988190 4.924120 45 H 4.091051 8.424212 10.120844 5.633835 7.123520 46 H 2.468014 5.638215 7.807987 5.651742 4.735044 47 H 5.836217 9.791396 11.655529 3.490586 8.895296 48 H 4.853895 7.547614 9.735384 3.492851 7.145010 11 12 13 14 15 11 C 0.000000 12 C 2.550005 0.000000 13 C 2.526252 2.528757 0.000000 14 C 1.532114 3.909994 3.078110 0.000000 15 C 1.507329 2.897080 3.869495 2.494695 0.000000 16 C 3.169944 3.087174 1.393689 3.847566 4.491772 17 C 3.562861 3.641476 1.394819 3.623484 4.909768 18 C 3.672238 4.402783 5.887660 4.292490 2.217508 19 C 4.449364 4.387761 2.448824 4.869609 5.830853 20 C 4.740696 4.801029 2.438337 4.686296 6.165437 21 C 4.828551 2.528757 3.455034 6.032543 5.410085 22 C 3.915560 4.544746 6.179271 4.770780 2.436449 23 C 5.074578 5.075575 2.792875 5.197087 6.527615 24 C 4.939418 5.511993 7.017438 5.350459 3.585204 25 C 5.612330 3.474293 4.081725 6.530767 6.170853 26 C 6.159595 6.691748 8.323204 6.587721 4.722715 27 C 5.221362 5.696090 7.002992 5.436068 4.123581 28 C 7.352502 7.803612 9.419781 7.672029 5.972105 29 C 6.582588 6.965292 8.270779 6.703685 5.508374 30 C 7.535451 7.923779 9.398117 7.723653 6.301569 31 C 8.916106 9.246845 10.699518 9.037501 7.718824 32 H 1.093566 2.823430 2.632579 2.150535 2.110573 33 H 2.842562 1.091703 3.462093 4.180641 2.622266 34 H 2.744909 1.089057 2.864848 4.224333 3.064511 35 H 2.166401 4.186606 3.544978 1.090471 2.752859 36 H 2.171145 4.246147 2.707710 1.092585 3.447077 37 H 2.163944 4.705920 4.019982 1.092507 2.726520 38 H 3.223698 2.422521 2.716313 3.776989 3.753582 39 H 3.747117 3.882962 2.129605 3.621577 4.933983 40 H 5.163910 5.067194 3.424240 5.653251 6.474375 41 H 5.620677 5.709986 3.422457 5.386036 7.020780 42 H 4.985377 2.864709 3.750262 6.271213 5.563168 43 H 4.950675 5.415568 7.178689 5.814338 3.496193 44 H 6.468055 4.457378 4.879938 7.254393 7.021525 45 H 6.339467 6.911410 8.605113 6.862663 4.847047 46 H 4.575682 5.048273 6.140516 4.718218 3.721248 47 H 8.288950 8.730178 10.411778 8.629168 6.866653 48 H 7.048910 7.364423 8.505952 7.056816 6.141191 16 17 18 19 20 16 C 0.000000 17 C 2.369722 0.000000 18 C 6.627970 6.794390 0.000000 19 C 1.383785 2.782824 7.989663 0.000000 20 C 2.755757 1.390590 8.133052 2.424285 0.000000 21 C 3.503127 4.153026 6.830217 4.224688 4.786065 22 C 6.652387 7.277868 1.367467 8.007326 8.547398 23 C 2.365087 2.384347 8.633150 1.386048 1.385025 24 C 7.896803 7.766719 1.475716 9.250555 9.139625 25 C 4.675763 4.180470 7.307002 5.288276 4.842664 26 C 9.120811 9.131338 2.510310 10.486273 10.498646 27 C 8.067686 7.524261 2.483250 9.374607 8.902689 28 C 10.308929 10.119087 3.780648 11.667213 11.499400 29 C 9.385750 8.689202 3.762905 10.674535 10.056094 30 C 10.429300 9.923372 4.269877 11.754473 11.300949 31 C 11.776656 11.142497 5.705297 13.086859 12.509672 32 H 2.753431 3.844322 4.310443 3.981215 4.814151 33 H 4.137567 4.473236 3.609993 5.461312 5.725488 34 H 2.924521 4.163919 4.685058 4.205080 5.162263 35 H 4.573151 3.832822 4.106374 5.595513 4.991225 36 H 3.389140 2.998900 5.355534 4.175103 3.850422 37 H 4.567134 4.625701 4.322649 5.534440 5.580561 38 H 3.998038 2.878844 4.908508 5.047142 4.192683 39 H 3.350037 1.083006 6.583916 3.865787 2.146102 40 H 2.151686 3.865191 8.644961 1.082420 3.409505 41 H 3.838781 2.163384 8.899938 3.399324 1.083100 42 H 3.403201 4.637616 7.079738 4.051959 5.151368 43 H 7.569218 8.314959 2.211931 8.913810 9.571530 44 H 5.560397 4.719847 8.034851 6.055903 5.273243 45 H 9.259943 9.533217 2.740591 10.625847 10.873234 46 H 7.289258 6.552382 2.671270 8.554105 7.922537 47 H 11.249150 11.154614 4.655521 12.615050 12.532633 48 H 9.710422 8.759416 4.630188 10.945425 10.094100 21 22 23 24 25 21 C 0.000000 22 C 6.879715 0.000000 23 C 4.794257 8.841029 0.000000 24 C 7.831700 2.538570 9.780701 0.000000 25 C 2.090241 7.712173 5.337696 8.008323 0.000000 26 C 8.956316 3.033326 11.088177 1.400292 9.210046 27 C 7.899162 3.763345 9.717083 1.400087 7.713829 28 C 9.984862 4.413439 12.185814 2.421515 10.026701 29 C 9.045132 4.946600 10.946907 2.421523 8.666684 30 C 10.026046 5.209407 12.123472 2.794359 9.781432 31 C 11.257037 6.620921 13.394925 4.229802 10.860594 32 H 4.832032 4.222212 4.842536 5.693606 5.970132 33 H 3.240701 3.837317 6.111865 4.603685 3.883707 34 H 2.645462 4.506819 5.150968 5.941787 4.135717 35 H 6.340951 4.877892 5.741581 4.913139 6.511716 36 H 6.021090 5.792351 4.342320 6.410436 6.494741 37 H 6.910485 4.659009 5.957925 5.393325 7.551697 38 H 3.707479 5.653480 5.091705 5.581001 3.188970 39 H 4.605851 7.257923 3.369882 7.385668 4.197516 40 H 4.711233 8.512583 2.161109 9.970314 6.014889 41 H 5.593948 9.417491 2.143794 9.809648 5.321471 42 H 1.080347 6.925062 4.875349 8.200770 3.149628 43 H 7.618089 1.079845 9.810923 2.943219 8.516108 44 H 3.134324 8.550971 5.900626 8.600399 1.080344 45 H 9.173136 2.746510 11.342641 2.161853 9.651645 46 H 7.210196 4.023739 8.801609 2.145955 6.906352 47 H 10.885099 5.077511 13.182001 3.404454 10.988993 48 H 9.312512 5.884870 11.087670 3.404659 8.695832 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805053 6.145925 8.074124 7.524353 8.389759 33 H 5.744724 4.810763 6.817053 6.048060 6.948039 34 H 7.008015 6.345550 8.214010 7.654747 8.499839 35 H 6.208028 4.753211 7.158083 5.933515 7.041426 36 H 7.668602 6.415646 8.736038 7.653679 8.731068 37 H 6.494423 5.650540 7.607826 6.897169 7.785064 38 H 6.940076 5.166892 7.779488 6.241443 7.477371 39 H 8.778617 6.965426 9.658675 8.037768 9.330819 40 H 11.148109 10.201870 12.377762 11.529017 12.553624 41 H 11.191352 9.445570 12.119479 10.520467 11.815839 42 H 9.257188 8.434570 10.368248 9.638466 10.542365 43 H 2.931356 4.299567 4.260163 5.300630 5.284883 44 H 9.805596 8.155568 10.514844 8.989096 10.142756 45 H 1.084376 3.401791 2.132085 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394177 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796443 0.000000 33 H 8.261791 3.316122 0.000000 34 H 9.863798 2.595869 1.778730 0.000000 35 H 8.290693 3.058536 4.274444 4.726637 0.000000 36 H 10.018332 2.494292 4.741465 4.533668 1.776111 37 H 9.103946 2.475915 4.896141 4.856735 1.774528 38 H 8.643502 4.034867 2.566636 3.477959 3.475490 39 H 10.481056 4.297682 4.508463 4.620051 3.511435 40 H 13.912682 4.513628 6.141321 4.679883 6.473328 41 H 12.961088 5.788880 6.573286 6.162828 5.544991 42 H 11.821796 4.754445 3.634867 2.541870 6.739231 43 H 6.625182 5.158062 4.668436 5.281196 5.936030 44 H 11.126515 6.907386 4.773587 5.187333 7.119404 45 H 4.584069 6.830956 6.002393 7.062369 6.641891 46 H 4.598855 5.583457 4.264885 5.810431 3.948598 47 H 2.674809 8.949370 7.732848 9.072803 8.159152 48 H 2.675666 8.055513 6.498135 8.157996 6.177680 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975372 4.812365 0.000000 39 H 3.135356 4.678218 2.401708 0.000000 40 H 4.986875 6.192078 6.023740 4.948128 0.000000 41 H 4.510849 6.278298 4.741078 2.495394 4.297308 42 H 6.247461 7.042217 4.523976 5.261201 4.306501 43 H 6.831427 5.626114 6.641812 8.315978 9.351589 44 H 7.182071 8.308155 3.713300 4.573606 6.813140 45 H 7.950727 6.658909 7.493755 9.290987 11.200000 46 H 5.620643 5.092259 4.207858 5.937766 9.433599 47 H 9.705397 8.495313 8.826140 10.719871 13.288435 48 H 7.922139 7.343271 6.295882 8.002678 11.857141 41 42 43 44 45 41 H 0.000000 42 H 6.049615 0.000000 43 H 10.460681 7.595440 0.000000 44 H 5.553262 4.165321 9.357848 0.000000 45 H 11.635332 9.351911 2.297290 10.328795 0.000000 46 H 8.421672 7.814668 4.764771 7.318430 4.294074 47 H 13.172880 11.221979 4.718011 11.487151 2.455934 48 H 10.455769 9.999615 6.316597 8.894994 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833376 0.0627950 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6010055058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5588665894 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 3342 2933. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 3450 3027. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002778 -0.000002139 2 9 0.000000190 -0.000001902 -0.000000374 3 9 -0.000000637 0.000001521 0.000000047 4 8 -0.000000149 0.000001290 0.000000320 5 7 -0.000000486 -0.000000590 0.000002694 6 7 0.000000016 -0.000000484 -0.000000980 7 7 0.000000100 0.000000388 0.000002966 8 7 0.000000375 -0.000000849 0.000004303 9 7 -0.000000540 0.000001631 -0.000000085 10 6 -0.000000012 -0.000000007 0.000000441 11 6 0.000000164 -0.000000267 -0.000001484 12 6 0.000000293 -0.000001173 0.000000832 13 6 -0.000000248 0.000000510 -0.000000118 14 6 -0.000000256 0.000000991 -0.000002596 15 6 0.000000151 -0.000000897 -0.000001343 16 6 0.000000463 -0.000000493 0.000000119 17 6 -0.000000230 0.000002042 0.000000375 18 6 0.000000160 -0.000001087 -0.000001368 19 6 -0.000000504 -0.000000169 -0.000000503 20 6 -0.000000493 0.000002203 0.000000377 21 6 0.000000537 -0.000001516 0.000003375 22 6 0.000000526 -0.000002619 -0.000001658 23 6 0.000000555 0.000001274 0.000000446 24 6 0.000000157 -0.000000732 -0.000001193 25 6 -0.000000059 0.000000496 0.000004865 26 6 0.000000242 -0.000001249 -0.000001662 27 6 -0.000000151 0.000000849 -0.000000575 28 6 -0.000000175 -0.000000826 -0.000001396 29 6 -0.000000070 0.000001281 -0.000000016 30 6 -0.000000120 0.000000612 -0.000000674 31 6 0.000000171 0.000001253 -0.000000471 32 1 0.000000290 -0.000001344 -0.000001774 33 1 0.000000220 -0.000001120 0.000001373 34 1 0.000000188 -0.000002074 0.000000808 35 1 -0.000000302 0.000001746 -0.000002174 36 1 -0.000000292 0.000001416 -0.000002570 37 1 -0.000000109 0.000000560 -0.000003695 38 1 -0.000000071 0.000001635 0.000001559 39 1 -0.000000409 0.000002686 0.000000577 40 1 0.000000259 -0.000001043 -0.000000253 41 1 -0.000000484 0.000003387 0.000000636 42 1 0.000000179 -0.000002229 0.000003014 43 1 0.000000556 -0.000003512 -0.000001837 44 1 -0.000000185 0.000001266 0.000005295 45 1 0.000000332 -0.000002556 -0.000001864 46 1 -0.000000186 0.000001411 -0.000000292 47 1 0.000000221 -0.000001438 -0.000001482 48 1 -0.000000371 0.000002505 0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005295 RMS 0.000001460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000108 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 48 DE= 3.23D-11 DEPred=-3.87D-11 R=-8.34D-01 Trust test=-8.34D-01 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00155 0.00293 0.00345 0.00424 0.00589 Eigenvalues --- 0.00798 0.00998 0.01178 0.01458 0.01512 Eigenvalues --- 0.01740 0.01854 0.01939 0.02090 0.02100 Eigenvalues --- 0.02152 0.02161 0.02177 0.02197 0.02205 Eigenvalues --- 0.02212 0.02216 0.02218 0.02244 0.02251 Eigenvalues --- 0.02266 0.02278 0.02287 0.02322 0.02475 Eigenvalues --- 0.02511 0.02625 0.02750 0.02943 0.03895 Eigenvalues --- 0.04951 0.05153 0.05322 0.05552 0.05620 Eigenvalues --- 0.05691 0.05936 0.06340 0.06477 0.06945 Eigenvalues --- 0.07718 0.08257 0.08356 0.09319 0.12406 Eigenvalues --- 0.14573 0.15088 0.15491 0.15907 0.15970 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16023 0.16070 0.16133 0.16322 0.17118 Eigenvalues --- 0.17568 0.19339 0.20168 0.21985 0.22078 Eigenvalues --- 0.22745 0.23020 0.23326 0.24035 0.24066 Eigenvalues --- 0.24203 0.24803 0.24850 0.24983 0.25177 Eigenvalues --- 0.25256 0.25741 0.25905 0.26557 0.27336 Eigenvalues --- 0.28473 0.28974 0.29686 0.30839 0.31897 Eigenvalues --- 0.32507 0.32912 0.32999 0.34511 0.34559 Eigenvalues --- 0.34616 0.34702 0.34883 0.35025 0.35076 Eigenvalues --- 0.35479 0.35489 0.35519 0.35591 0.35648 Eigenvalues --- 0.35720 0.35777 0.35987 0.36051 0.36202 Eigenvalues --- 0.36292 0.39945 0.41988 0.42109 0.42580 Eigenvalues --- 0.43108 0.43531 0.44613 0.45865 0.46389 Eigenvalues --- 0.46801 0.47037 0.47446 0.47777 0.47849 Eigenvalues --- 0.48364 0.49146 0.49555 0.50000 0.52001 Eigenvalues --- 0.52448 0.53571 0.54910 0.56364 0.60953 Eigenvalues --- 0.64553 0.65441 1.28104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.45069399D-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: 0.53572 0.46428 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24296 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 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-0.00000 3.13973 D98 -0.00241 -0.00000 -0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D101 -3.13027 0.00000 0.00000 0.00000 0.00000 -3.13027 D102 0.02489 0.00000 0.00000 0.00000 0.00001 0.02489 D103 0.00963 -0.00000 0.00000 0.00000 0.00000 0.00963 D104 -3.11840 0.00000 0.00000 0.00000 0.00000 -3.11839 D105 3.13232 -0.00000 -0.00000 -0.00000 -0.00000 3.13232 D106 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D107 -0.00762 -0.00000 -0.00000 -0.00000 -0.00000 -0.00762 D108 3.13607 0.00000 -0.00000 -0.00000 -0.00000 3.13607 D109 -0.00514 0.00000 -0.00000 0.00000 -0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 -0.00000 0.00000 -3.13997 D111 3.12309 0.00000 -0.00000 0.00000 -0.00000 3.12309 D112 -0.01174 -0.00000 -0.00000 -0.00000 -0.00000 -0.01174 D113 0.00116 0.00000 0.00000 -0.00000 0.00000 0.00116 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D115 3.14063 -0.00000 0.00000 -0.00000 0.00000 3.14063 D116 0.00087 -0.00000 0.00000 0.00000 0.00000 0.00087 D117 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D119 3.13339 -0.00000 -0.00000 0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.524850D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758883 -1.708870 2.595364 2 9 0 -3.549901 -0.981879 1.771357 3 9 0 -6.992974 -0.952895 -1.393284 4 8 0 -0.814895 0.231208 -1.270361 5 7 0 -2.111734 2.017691 0.699448 6 7 0 1.553707 -1.055947 0.250850 7 7 0 -1.844002 2.724649 -0.423004 8 7 0 -3.651473 3.571097 0.627012 9 7 0 8.626136 1.001701 -1.667497 10 6 0 -1.512632 -0.224611 -0.138024 11 6 0 -0.879755 -1.584673 0.284821 12 6 0 -1.359982 0.815567 0.999498 13 6 0 -2.998399 -0.432615 -0.467550 14 6 0 -0.817420 -2.562683 -0.892883 15 6 0 0.487349 -1.413736 0.896254 16 6 0 -3.943223 -0.796318 0.490258 17 6 0 -3.470652 -0.255239 -1.767948 18 6 0 2.655985 -0.987361 1.076715 19 6 0 -5.286857 -0.977087 0.213073 20 6 0 -4.810286 -0.426545 -2.099273 21 6 0 -3.195495 2.528516 1.301683 22 6 0 2.413456 -1.305262 2.384417 23 6 0 -5.696579 -0.784502 -1.096953 24 6 0 3.950458 -0.574593 0.500783 25 6 0 -2.794226 3.643734 -0.420055 26 6 0 5.148900 -0.723922 1.209484 27 6 0 3.985175 -0.018235 -0.783547 28 6 0 6.353257 -0.318222 0.657523 29 6 0 5.184395 0.388940 -1.346587 30 6 0 6.374176 0.241645 -0.625180 31 6 0 7.619626 0.661798 -1.202090 32 1 0 -1.533291 -2.001978 1.055947 33 1 0 -0.304798 1.077918 1.097344 34 1 0 -1.724115 0.427683 1.949761 35 1 0 -0.155894 -2.177013 -1.669265 36 1 0 -1.812397 -2.713199 -1.318449 37 1 0 -0.436365 -3.529166 -0.554829 38 1 0 -1.006736 1.179343 -1.369358 39 1 0 -2.756414 0.018062 -2.534807 40 1 0 -5.984389 -1.255964 0.992374 41 1 0 -5.164698 -0.286451 -3.113112 42 1 0 -3.603708 2.118372 2.213984 43 1 0 3.097930 -1.312022 3.219590 44 1 0 -2.863463 4.390521 -1.197653 45 1 0 5.150320 -1.171851 2.197021 46 1 0 3.058067 0.092225 -1.333370 47 1 0 7.277064 -0.438491 1.211749 48 1 0 5.203470 0.821477 -2.340458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446698 0.000000 3 F 8.750549 4.676596 0.000000 4 O 4.602664 4.266602 6.291731 0.000000 5 N 5.071706 3.494959 6.085262 2.958624 0.000000 6 N 2.560235 5.325810 8.703997 3.095340 4.804576 7 N 5.961682 4.632889 6.401381 2.827423 1.353280 8 N 7.155676 4.695683 5.976097 4.775045 2.188404 9 N 9.349484 12.806880 15.743323 9.480740 11.042486 10 C 3.851522 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114937 6.370764 2.391699 3.829715 12 C 3.661852 2.936379 6.370515 2.406420 1.449229 13 C 5.012728 2.370349 4.133316 2.419268 2.855182 14 C 3.921937 4.130807 6.401507 2.819277 5.019023 15 C 1.745798 4.153516 7.836427 3.015941 4.309136 16 C 5.232019 1.352905 3.587928 3.733902 3.364039 17 C 6.248240 3.613997 3.610243 2.745409 3.619518 18 C 2.534929 6.244644 9.960145 4.363563 5.648346 19 C 6.539250 2.333515 2.343459 4.864052 4.391659 20 C 7.395919 4.108375 2.353634 4.133144 4.592310 21 C 5.938532 3.559364 5.814113 4.190500 1.340958 22 C 1.716103 6.003503 10.142787 5.112768 5.861611 23 C 7.494041 3.588090 1.340451 4.989247 4.891877 24 C 3.982463 7.618112 11.112575 5.147316 6.596179 25 C 7.097021 5.173938 6.301242 4.035604 2.088803 26 C 4.707763 8.720744 12.419820 6.529070 7.777749 27 C 4.968325 8.014582 11.034724 4.831137 6.596709 28 C 6.081624 9.987672 13.517785 7.443186 8.781476 29 C 6.286886 9.374894 12.251164 6.001847 7.750650 30 C 6.760764 10.282398 13.442382 7.217972 8.770385 31 C 8.192101 11.674819 14.702784 8.445781 10.007680 32 H 2.776649 2.370470 6.075150 3.303774 4.076693 33 H 3.337914 3.902275 7.420184 2.565763 2.075213 34 H 3.338703 2.313480 6.390840 3.351786 2.059529 35 H 4.386688 4.978505 6.951281 2.528426 5.199198 36 H 4.789373 3.945034 5.471988 3.109157 5.151974 37 H 3.829596 4.646926 7.094315 3.846516 5.928549 38 H 5.213272 4.582866 6.354688 0.972400 2.490743 39 H 6.454322 4.491387 4.493804 2.326747 3.856752 40 H 6.945964 2.570733 2.607769 5.835693 5.079378 41 H 8.348580 5.191265 2.597027 4.752314 5.400488 42 H 5.815963 3.132151 5.825134 4.845567 2.128366 43 H 2.453220 6.811756 11.101078 6.152351 6.676729 44 H 8.044311 6.176480 6.755978 4.637003 3.129602 45 H 4.442048 8.712699 12.664826 7.040959 8.071762 46 H 4.895421 7.379585 10.105409 3.875967 5.879338 47 H 6.783431 10.855027 14.514986 8.490534 9.718272 48 H 7.107697 9.837714 12.361180 6.141192 8.011502 6 7 8 9 10 6 N 0.000000 7 N 5.127515 0.000000 8 N 6.974592 2.255207 0.000000 9 N 7.611386 10.683684 12.751715 0.000000 10 C 3.200747 2.981469 4.423497 10.326555 0.000000 11 C 2.490471 4.472253 5.863573 10.043049 1.558557 12 C 3.542969 2.429482 3.603141 10.337798 1.548945 13 C 4.650410 3.361984 4.201701 11.773994 1.536020 14 C 3.033253 5.406527 6.925691 10.123517 2.553373 15 C 1.296796 4.929693 6.484666 8.868314 2.546306 16 C 5.508263 4.199760 4.379285 12.879346 2.574753 17 C 5.473652 3.651656 4.517674 12.162329 2.547829 18 C 1.379048 6.023127 7.795242 6.865112 4.408486 19 C 6.841124 5.095164 4.850960 14.178276 3.864487 20 C 6.813195 4.640985 4.975603 13.519014 3.842108 21 C 6.042148 2.199896 1.322903 12.284061 3.533340 22 C 2.313749 6.499827 7.978140 7.767720 4.790061 23 C 7.379493 5.254588 5.111337 14.444937 4.328791 24 C 2.457353 6.731579 8.659794 5.389628 5.511436 25 C 6.437518 1.321988 1.355175 11.788177 4.084865 26 C 3.735589 7.966074 9.809843 4.831766 6.814771 27 C 2.838813 6.452342 8.555196 4.833234 5.539421 28 C 4.872914 8.810316 10.734167 3.509116 7.906571 29 C 4.221539 7.463706 9.596550 3.510561 6.832806 30 C 5.068342 8.587470 10.637992 2.595271 7.915584 31 C 6.469702 9.717129 11.783348 1.159827 9.236671 32 H 3.327569 4.962342 5.977445 10.938610 2.141268 33 H 2.953638 2.718884 4.199688 9.349424 2.163696 34 H 3.978891 3.304609 3.917324 10.979150 2.197512 35 H 2.804704 5.331901 7.108638 9.339607 2.827952 36 H 4.066921 5.511171 6.830768 11.085363 2.770619 37 H 3.275106 6.411631 7.883362 10.192924 3.500308 38 H 3.765297 1.996139 4.086638 9.639121 1.934735 39 H 5.243141 3.552157 4.839658 11.457845 2.711172 40 H 7.577121 5.915350 5.373687 15.021297 4.726319 41 H 7.552836 5.227851 5.582030 13.926099 4.710898 42 H 6.366249 3.227668 2.152016 12.879515 3.923532 43 H 3.356132 7.347510 8.724721 7.732916 5.806317 44 H 7.160556 2.101074 2.149842 11.988149 4.924125 45 H 4.091044 8.424238 10.120872 5.633837 7.123527 46 H 2.468025 5.638148 7.807918 5.651741 4.735032 47 H 5.836214 9.791411 11.655541 3.490588 8.895302 48 H 4.853901 7.547553 9.735312 3.492850 7.145001 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078111 0.000000 15 C 1.507330 2.897082 3.869496 2.494696 0.000000 16 C 3.169944 3.087172 1.393689 3.847566 4.491770 17 C 3.562865 3.641471 1.394819 3.623490 4.909772 18 C 3.672238 4.402783 5.887661 4.292492 2.217508 19 C 4.449366 4.387758 2.448824 4.869612 5.830854 20 C 4.740700 4.801022 2.438337 4.686304 6.165441 21 C 4.828559 2.528758 3.455044 6.032551 5.410089 22 C 3.915560 4.544750 6.179273 4.770782 2.436449 23 C 5.074581 5.075569 2.792875 5.197093 6.527617 24 C 4.939419 5.511991 7.017439 5.350464 3.585204 25 C 5.612334 3.474294 4.081736 6.530769 6.170851 26 C 6.159592 6.691761 8.323207 6.587712 4.722712 27 C 5.221368 5.696068 7.002991 5.436091 4.123584 28 C 7.352500 7.803620 9.419785 7.672025 5.972103 29 C 6.582595 6.965271 8.270778 6.703708 5.508377 30 C 7.535453 7.923773 9.398119 7.723663 6.301570 31 C 8.916110 9.246837 10.699521 9.037512 7.718825 32 H 1.093567 2.823434 2.632582 2.150535 2.110572 33 H 2.842562 1.091703 3.462093 4.180641 2.622265 34 H 2.744913 1.089057 2.864841 4.224335 3.064518 35 H 2.166401 4.186605 3.544979 1.090471 2.752861 36 H 2.171144 4.246145 2.707709 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223696 2.422518 2.716319 3.776986 3.753578 39 H 3.747121 3.882956 2.129605 3.621583 4.933987 40 H 5.163910 5.067191 3.424239 5.653253 6.474374 41 H 5.620682 5.709980 3.422457 5.386045 7.020785 42 H 4.985392 2.864713 3.750275 6.271227 5.563177 43 H 4.950675 5.415572 7.178690 5.814340 3.496194 44 H 6.468058 4.457379 4.879949 7.254394 7.021523 45 H 6.339458 6.911435 8.605117 6.862640 4.847041 46 H 4.575694 5.048233 6.140512 4.718258 3.721254 47 H 8.288946 8.730194 10.411783 8.629156 6.866649 48 H 7.048920 7.364391 8.505950 7.056849 6.141195 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627968 6.794394 0.000000 19 C 1.383786 2.782825 7.989663 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503146 4.153027 6.830214 4.224703 4.786066 22 C 6.652385 7.277872 1.367467 8.007326 8.547401 23 C 2.365087 2.384347 8.633152 1.386047 1.385025 24 C 7.896801 7.766724 1.475716 9.250556 9.139631 25 C 4.675781 4.180473 7.306994 5.288294 4.842669 26 C 9.120812 9.131344 2.510309 10.486274 10.498651 27 C 8.067682 7.524266 2.483250 9.374606 8.902696 28 C 10.308930 10.119094 3.780647 11.667215 11.499406 29 C 9.385746 8.689208 3.762905 10.674534 10.056102 30 C 10.429299 9.923379 4.269877 11.754475 11.300957 31 C 11.776655 11.142505 5.705297 13.086861 12.509682 32 H 2.753433 3.844327 4.310442 3.981218 4.814156 33 H 4.137565 4.473235 3.609991 5.461309 5.725485 34 H 2.924512 4.163909 4.685064 4.205069 5.162251 35 H 4.573152 3.832829 4.106377 5.595517 4.991234 36 H 3.389140 2.998904 5.355536 4.175107 3.850429 37 H 4.567134 4.625706 4.322653 5.534443 5.580569 38 H 3.998044 2.878850 4.908503 5.047149 4.192689 39 H 3.350037 1.083006 6.583922 3.865787 2.146102 40 H 2.151686 3.865191 8.644959 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403222 4.637619 7.079739 4.051975 5.151370 43 H 7.569216 8.314962 2.211930 8.913809 9.571533 44 H 5.560416 4.719852 8.034841 6.055923 5.273250 45 H 9.259945 9.533222 2.740590 10.625849 10.873237 46 H 7.289251 6.552386 2.671271 8.554103 7.922544 47 H 11.249152 11.154621 4.655520 12.615053 12.532639 48 H 9.710417 8.759422 4.630189 10.945424 10.094109 21 22 23 24 25 21 C 0.000000 22 C 6.879717 0.000000 23 C 4.794263 8.841030 0.000000 24 C 7.831691 2.538569 9.780703 0.000000 25 C 2.090242 7.712171 5.337707 8.008308 0.000000 26 C 8.956326 3.033327 11.088180 1.400292 9.210052 27 C 7.899124 3.763342 9.717086 1.400087 7.713781 28 C 9.984865 4.413438 12.185818 2.421515 10.026700 29 C 9.045091 4.946596 10.946912 2.421522 8.666633 30 C 10.026026 5.209405 12.123477 2.794359 9.781405 31 C 11.257014 6.620918 13.394930 4.229802 10.860563 32 H 4.832048 4.222210 4.842540 5.693605 5.970143 33 H 3.240697 3.837318 6.111861 4.603682 3.883705 34 H 2.645461 4.506830 5.150955 5.941791 4.135717 35 H 6.340955 4.877894 5.741588 4.913144 6.511714 36 H 6.021098 5.792352 4.342327 6.410440 6.494744 37 H 6.910495 4.659012 5.957930 5.393332 7.551699 38 H 3.707478 5.653477 5.091711 5.580994 3.188968 39 H 4.605847 7.257928 3.369882 7.385674 4.197511 40 H 4.711251 8.512580 2.161110 9.970312 6.014909 41 H 5.593944 9.417496 2.143793 9.809655 5.321471 42 H 1.080347 6.925069 4.875355 8.200765 3.149627 43 H 7.618091 1.079845 9.810923 2.943216 8.516105 44 H 3.134324 8.550968 5.900641 8.600382 1.080344 45 H 9.173166 2.746514 11.342642 2.161853 9.651672 46 H 7.210136 4.023734 8.801612 2.145956 6.906280 47 H 10.885115 5.077512 13.182005 3.404453 10.989005 48 H 9.312453 5.884865 11.087675 3.404658 8.695759 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805048 6.145929 8.074120 7.524358 8.389760 33 H 5.744739 4.810736 6.817063 6.048035 6.948032 34 H 7.008033 6.345535 8.214023 7.654732 8.499838 35 H 6.208019 4.753238 7.158078 5.933541 7.041437 36 H 7.668593 6.415668 8.736034 7.653702 8.731077 37 H 6.494411 5.650572 7.607819 6.897200 7.785077 38 H 6.940079 5.166870 7.779489 6.241423 7.477362 39 H 8.778624 6.965433 9.658683 8.037777 9.330828 40 H 11.148108 10.201866 12.377761 11.529014 12.553622 41 H 11.191359 9.445581 12.119488 10.520479 11.815850 42 H 9.257202 8.434538 10.368255 9.638431 10.542349 43 H 2.931359 4.299559 4.260162 5.300621 5.284877 44 H 9.805600 8.155517 10.514840 8.989040 10.142725 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261783 3.316122 0.000000 34 H 9.863796 2.595876 1.778730 0.000000 35 H 8.290706 3.058536 4.274444 4.726638 0.000000 36 H 10.018343 2.494292 4.741464 4.533667 1.776111 37 H 9.103961 2.475914 4.896142 4.856740 1.774527 38 H 8.643492 4.034869 2.566636 3.477956 3.475486 39 H 10.481066 4.297687 4.508463 4.620042 3.511443 40 H 13.912681 4.513629 6.141317 4.679871 6.473330 41 H 12.961100 5.788886 6.573284 6.162815 5.545002 42 H 11.821776 4.754467 3.634863 2.541872 6.739241 43 H 6.625176 5.158061 4.668437 5.281207 5.936032 44 H 11.126479 6.907396 4.773585 5.187332 7.119400 45 H 4.584070 6.830945 6.002422 7.062400 6.641869 46 H 4.598855 5.583466 4.264836 5.810400 3.948646 47 H 2.674810 8.949364 7.732867 9.072824 8.159140 48 H 2.675666 8.055520 6.498097 8.157971 6.177719 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975370 4.812363 0.000000 39 H 3.135360 4.678223 2.401712 0.000000 40 H 4.986877 6.192079 6.023746 4.948128 0.000000 41 H 4.510858 6.278308 4.741084 2.495395 4.297308 42 H 6.247475 7.042234 4.523977 5.261200 4.306520 43 H 6.831428 5.626118 6.641809 8.315982 9.351585 44 H 7.182073 8.308157 3.713298 4.573602 6.813163 45 H 7.950705 6.658878 7.493765 9.290992 11.199999 46 H 5.620680 5.092313 4.207820 5.937772 9.433594 47 H 9.705386 8.495296 8.826146 10.719879 13.288435 48 H 7.922173 7.343316 6.295853 8.002687 11.857137 41 42 43 44 45 41 H 0.000000 42 H 6.049612 0.000000 43 H 10.460685 7.595446 0.000000 44 H 5.553264 4.165320 9.357844 0.000000 45 H 11.635336 9.351944 2.297303 10.328819 0.000000 46 H 8.421683 7.814617 4.764761 7.318353 4.294074 47 H 13.172889 11.221997 4.718013 11.487161 2.455935 48 H 10.455783 9.999563 6.316586 8.894913 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833373 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6006604311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5585215573 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2382 721. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000441 -0.000002831 -0.000001812 2 9 0.000000275 -0.000001896 -0.000000410 3 9 -0.000000188 0.000001549 0.000000177 4 8 -0.000000147 0.000001329 0.000000488 5 7 0.000000137 -0.000000898 0.000002799 6 7 0.000000180 -0.000000266 -0.000001349 7 7 0.000000146 0.000000612 0.000003080 8 7 0.000000277 -0.000000886 0.000004513 9 7 -0.000000249 0.000001671 -0.000000167 10 6 -0.000000028 0.000000155 0.000000003 11 6 -0.000000015 -0.000000372 -0.000001531 12 6 0.000000223 -0.000001207 0.000001201 13 6 -0.000000056 0.000000541 0.000000094 14 6 -0.000000168 0.000000964 -0.000002538 15 6 0.000000062 -0.000001005 -0.000001427 16 6 0.000000006 -0.000000529 -0.000000085 17 6 -0.000000272 0.000001913 0.000000346 18 6 0.000000150 -0.000001231 -0.000001343 19 6 0.000000089 -0.000000200 -0.000000078 20 6 -0.000000313 0.000002289 0.000000391 21 6 -0.000000044 -0.000001099 0.000003292 22 6 0.000000340 -0.000002614 -0.000001721 23 6 -0.000000244 0.000001212 0.000000095 24 6 0.000000057 -0.000000594 -0.000001151 25 6 -0.000000210 0.000000503 0.000004582 26 6 0.000000145 -0.000001386 -0.000001466 27 6 -0.000000125 0.000000754 -0.000000515 28 6 0.000000113 -0.000000828 -0.000001131 29 6 -0.000000293 0.000001364 -0.000000347 30 6 -0.000000139 0.000000576 -0.000000643 31 6 -0.000000060 0.000001239 -0.000000430 32 1 0.000000143 -0.000001154 -0.000001806 33 1 0.000000238 -0.000001186 0.000001305 34 1 0.000000295 -0.000002110 0.000000861 35 1 -0.000000276 0.000001779 -0.000002225 36 1 -0.000000222 0.000001420 -0.000002535 37 1 -0.000000117 0.000000579 -0.000003631 38 1 -0.000000219 0.000001456 0.000001538 39 1 -0.000000394 0.000002734 0.000000548 40 1 0.000000141 -0.000001034 -0.000000325 41 1 -0.000000486 0.000003379 0.000000596 42 1 0.000000414 -0.000002392 0.000002911 43 1 0.000000474 -0.000003536 -0.000001827 44 1 -0.000000111 0.000001253 0.000005286 45 1 0.000000341 -0.000002416 -0.000001975 46 1 -0.000000184 0.000001356 -0.000000287 47 1 0.000000208 -0.000001378 -0.000001500 48 1 -0.000000334 0.000002419 0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005286 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000044 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 49 DE= -6.00D-11 DEPred=-3.52D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00159 0.00297 0.00308 0.00496 0.00589 Eigenvalues --- 0.00831 0.00993 0.01218 0.01456 0.01517 Eigenvalues --- 0.01742 0.01849 0.01938 0.02088 0.02101 Eigenvalues --- 0.02153 0.02162 0.02181 0.02200 0.02205 Eigenvalues --- 0.02210 0.02215 0.02219 0.02247 0.02256 Eigenvalues --- 0.02266 0.02279 0.02287 0.02325 0.02482 Eigenvalues --- 0.02512 0.02616 0.02728 0.02923 0.03895 Eigenvalues --- 0.04946 0.05204 0.05325 0.05570 0.05620 Eigenvalues --- 0.05689 0.05882 0.06320 0.06475 0.06865 Eigenvalues --- 0.07726 0.08252 0.08379 0.09317 0.12415 Eigenvalues --- 0.14472 0.15234 0.15480 0.15892 0.15959 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16024 0.16070 0.16135 0.16346 0.17091 Eigenvalues --- 0.17642 0.19392 0.19902 0.21981 0.22096 Eigenvalues --- 0.22741 0.22963 0.23328 0.24008 0.24092 Eigenvalues --- 0.24206 0.24789 0.24867 0.24982 0.25150 Eigenvalues --- 0.25267 0.25751 0.25900 0.26557 0.27485 Eigenvalues --- 0.28523 0.29030 0.29671 0.30802 0.31926 Eigenvalues --- 0.32510 0.32945 0.33254 0.34511 0.34553 Eigenvalues --- 0.34614 0.34704 0.34881 0.35029 0.35146 Eigenvalues --- 0.35479 0.35490 0.35514 0.35596 0.35649 Eigenvalues --- 0.35728 0.35780 0.35978 0.36046 0.36216 Eigenvalues --- 0.36348 0.40180 0.41956 0.42138 0.42593 Eigenvalues --- 0.43099 0.43524 0.44482 0.45874 0.46382 Eigenvalues --- 0.46775 0.47035 0.47393 0.47781 0.47848 Eigenvalues --- 0.48353 0.49283 0.49438 0.49990 0.52197 Eigenvalues --- 0.52451 0.53588 0.54854 0.56420 0.61077 Eigenvalues --- 0.64522 0.65855 1.28103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-3.72411455D-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: 0.63026 0.36974 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 -0.00000 0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 0.00000 -0.00000 2.65693 R6 1.83757 0.00000 -0.00000 0.00000 -0.00000 1.83757 R7 2.55733 0.00000 -0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 0.00000 2.19176 R16 2.94525 0.00000 -0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 -0.00000 0.00000 2.92708 R18 2.90266 0.00000 -0.00000 0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 0.00000 -0.00000 2.89528 R20 2.84844 0.00000 -0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 -0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 -0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 -0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 -0.00000 0.00000 2.63583 R26 2.06069 0.00000 0.00000 -0.00000 0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61925 0.00000 0.00000 -0.00000 0.00000 2.61925 R35 2.04548 -0.00000 0.00000 -0.00000 0.00000 2.04548 R36 2.61732 0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 0.00000 0.00000 -0.00000 0.00000 2.04676 R38 2.04156 -0.00000 -0.00000 0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 0.00000 0.00000 -0.00000 0.00000 2.64617 R41 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 -0.00000 -0.00000 0.00000 -0.00000 2.04917 R45 2.61912 0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 -0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 -0.00000 0.00000 0.00000 2.04846 R49 2.64407 0.00000 0.00000 -0.00000 0.00000 2.64407 R50 2.04862 0.00000 -0.00000 0.00000 -0.00000 2.04862 R51 2.71260 0.00000 -0.00000 0.00000 0.00000 2.71260 A1 1.56136 -0.00000 -0.00000 0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 -0.00000 0.00000 -0.00000 1.87569 A3 2.09721 0.00000 0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 -0.00000 -0.00000 0.00000 -0.00000 1.91070 A5 2.26821 -0.00000 -0.00000 0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 -0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 0.00000 -0.00000 0.00000 0.00000 1.79082 A9 1.87538 0.00000 0.00000 -0.00000 0.00000 1.87538 A10 1.90163 0.00000 -0.00000 0.00000 -0.00000 1.90163 A11 1.92960 0.00000 -0.00000 0.00000 0.00000 1.92960 A12 1.92490 -0.00000 -0.00000 0.00000 -0.00000 1.92490 A13 1.91008 0.00000 -0.00000 0.00000 -0.00000 1.91008 A14 1.92177 -0.00000 0.00000 -0.00000 0.00000 1.92177 A15 1.94445 0.00000 0.00000 -0.00000 0.00000 1.94445 A16 1.95992 -0.00000 -0.00000 0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 -0.00000 0.00000 -0.00000 1.85630 A18 1.92548 0.00000 -0.00000 0.00000 -0.00000 1.92548 A19 1.89944 -0.00000 0.00000 -0.00000 0.00000 1.89944 A20 1.87472 0.00000 0.00000 -0.00000 0.00000 1.87472 A21 1.93250 -0.00000 -0.00000 -0.00000 -0.00000 1.93250 A22 1.89715 0.00000 0.00000 -0.00000 0.00000 1.89715 A23 1.87827 -0.00000 0.00000 -0.00000 0.00000 1.87827 A24 1.89912 0.00000 -0.00000 0.00000 -0.00000 1.89912 A25 1.94837 -0.00000 0.00000 -0.00000 0.00000 1.94837 A26 1.90769 0.00000 -0.00000 0.00000 0.00000 1.90769 A27 2.14558 -0.00000 0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 0.00000 -0.00000 0.00000 0.00000 2.10632 A29 2.03128 0.00000 -0.00000 0.00000 -0.00000 2.03128 A30 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A31 1.92868 -0.00000 0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 -0.00000 -0.00000 0.00000 -0.00000 1.91882 A33 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 0.00000 0.00000 -0.00000 0.00000 1.89820 A35 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 0.00000 0.00000 -0.00000 0.00000 2.11377 A38 2.18366 -0.00000 -0.00000 0.00000 -0.00000 2.18366 A39 2.08228 -0.00000 -0.00000 0.00000 -0.00000 2.08228 A40 2.04210 0.00000 0.00000 -0.00000 0.00000 2.04210 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13251 -0.00000 0.00000 -0.00000 -0.00000 2.13251 A43 2.05890 0.00000 0.00000 -0.00000 0.00000 2.05890 A44 2.09175 0.00000 -0.00000 0.00000 -0.00000 2.09175 A45 2.00355 0.00000 -0.00000 -0.00000 -0.00000 2.00355 A46 2.07296 -0.00000 -0.00000 0.00000 -0.00000 2.07296 A47 2.20659 0.00000 0.00000 -0.00000 0.00000 2.20659 A48 2.04676 0.00000 0.00000 -0.00000 0.00000 2.04676 A49 2.11199 0.00000 0.00000 -0.00000 0.00000 2.11199 A50 2.12443 -0.00000 -0.00000 0.00000 -0.00000 2.12443 A51 2.06676 0.00000 0.00000 -0.00000 0.00000 2.06676 A52 2.12037 -0.00000 -0.00000 0.00000 -0.00000 2.12037 A53 2.09606 -0.00000 0.00000 0.00000 0.00000 2.09606 A54 1.92810 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 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.062401D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758883 -1.708864 2.595364 2 9 0 -3.549902 -0.981881 1.771355 3 9 0 -6.992971 -0.952895 -1.393290 4 8 0 -0.814894 0.231217 -1.270357 5 7 0 -2.111739 2.017691 0.699456 6 7 0 1.553709 -1.055945 0.250849 7 7 0 -1.844008 2.724654 -0.422992 8 7 0 -3.651488 3.571088 0.627019 9 7 0 8.626141 1.001685 -1.667504 10 6 0 -1.512632 -0.224607 -0.138022 11 6 0 -0.879753 -1.584670 0.284820 12 6 0 -1.359985 0.815568 0.999504 13 6 0 -2.998398 -0.432612 -0.467551 14 6 0 -0.817417 -2.562676 -0.892886 15 6 0 0.487350 -1.413732 0.896254 16 6 0 -3.943223 -0.796319 0.490255 17 6 0 -3.470649 -0.255234 -1.767949 18 6 0 2.655986 -0.987358 1.076715 19 6 0 -5.286857 -0.977088 0.213068 20 6 0 -4.810283 -0.426541 -2.099275 21 6 0 -3.195507 2.528507 1.301688 22 6 0 2.413457 -1.305257 2.384417 23 6 0 -5.696577 -0.784501 -1.096957 24 6 0 3.950461 -0.574594 0.500782 25 6 0 -2.794237 3.643733 -0.420045 26 6 0 5.148900 -0.723907 1.209490 27 6 0 3.985181 -0.018254 -0.783557 28 6 0 6.353258 -0.318211 0.657528 29 6 0 5.184400 0.388916 -1.346598 30 6 0 6.374180 0.241637 -0.625184 31 6 0 7.619630 0.661786 -1.202096 32 1 0 -1.533289 -2.001976 1.055945 33 1 0 -0.304801 1.077922 1.097350 34 1 0 -1.724116 0.427681 1.949766 35 1 0 -0.155891 -2.177004 -1.669267 36 1 0 -1.812395 -2.713192 -1.318453 37 1 0 -0.436361 -3.529159 -0.554834 38 1 0 -1.006737 1.179351 -1.369351 39 1 0 -2.756411 0.018070 -2.534806 40 1 0 -5.984389 -1.255968 0.992367 41 1 0 -5.164694 -0.286446 -3.113115 42 1 0 -3.603721 2.118357 2.213986 43 1 0 3.097930 -1.312018 3.219591 44 1 0 -2.863475 4.390522 -1.197640 45 1 0 5.150318 -1.171821 2.197034 46 1 0 3.058074 0.092194 -1.333385 47 1 0 7.277063 -0.438468 1.211760 48 1 0 5.203478 0.821438 -2.340476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446699 0.000000 3 F 8.750549 4.676596 0.000000 4 O 4.602661 4.266602 6.291731 0.000000 5 N 5.071702 3.494956 6.085261 2.958625 0.000000 6 N 2.560235 5.325812 8.703997 3.095340 4.804581 7 N 5.961678 4.632887 6.401381 2.827425 1.353280 8 N 7.155673 4.695674 5.976084 4.775043 2.188404 9 N 9.349484 12.806885 15.743323 9.480742 11.042501 10 C 3.851520 2.893036 5.669235 1.405986 2.467428 11 C 2.835343 3.114937 6.370764 2.391699 3.829715 12 C 3.661848 2.936378 6.370515 2.406420 1.449229 13 C 5.012727 2.370349 4.133316 2.419268 2.855181 14 C 3.921939 4.130807 6.401506 2.819278 5.019023 15 C 1.745798 4.153517 7.836427 3.015941 4.309137 16 C 5.232019 1.352905 3.587928 3.733902 3.364037 17 C 6.248239 3.613997 3.610243 2.745409 3.619518 18 C 2.534929 6.244646 9.960145 4.363562 5.648350 19 C 6.539251 2.333515 2.343459 4.864052 4.391657 20 C 7.395918 4.108375 2.353634 4.133145 4.592310 21 C 5.938528 3.559355 5.814104 4.190498 1.340958 22 C 1.716103 6.003505 10.142787 5.112766 5.861611 23 C 7.494042 3.588090 1.340451 4.989247 4.891876 24 C 3.982463 7.618116 11.112575 5.147316 6.596187 25 C 7.097017 5.173932 6.301235 4.035604 2.088803 26 C 4.707763 8.720745 12.419820 6.529068 7.777749 27 C 4.968326 8.014588 11.034725 4.831141 6.596729 28 C 6.081624 9.987675 13.517785 7.443185 8.781479 29 C 6.286887 9.374901 12.251164 6.001851 7.750671 30 C 6.760765 10.282403 13.442382 7.217973 8.770397 31 C 8.192102 11.674824 14.702785 8.445783 10.007694 32 H 2.776650 2.370471 6.075151 3.303774 4.076692 33 H 3.337911 3.902275 7.420184 2.565762 2.075214 34 H 3.338698 2.313481 6.390842 3.351786 2.059529 35 H 4.386690 4.978505 6.951279 2.528427 5.199198 36 H 4.789375 3.945033 5.471985 3.109158 5.151973 37 H 3.829600 4.646926 7.094314 3.846516 5.928549 38 H 5.213269 4.582865 6.354687 0.972400 2.490744 39 H 6.454320 4.491387 4.493804 2.326748 3.856753 40 H 6.945965 2.570733 2.607768 5.835693 5.079376 41 H 8.348579 5.191265 2.597027 4.752314 5.400489 42 H 5.815960 3.132140 5.825123 4.845565 2.128366 43 H 2.453219 6.811758 11.101078 6.152348 6.676728 44 H 8.044307 6.176475 6.755970 4.637003 3.129602 45 H 4.442047 8.712699 12.664827 7.040956 8.071754 46 H 4.895422 7.379593 10.105410 3.875975 5.879367 47 H 6.783431 10.855028 14.514986 8.490533 9.718271 48 H 7.107698 9.837722 12.361181 6.141198 8.011530 6 7 8 9 10 6 N 0.000000 7 N 5.127521 0.000000 8 N 6.974597 2.255207 0.000000 9 N 7.611386 10.683700 12.751738 0.000000 10 C 3.200749 2.981469 4.423493 10.326559 0.000000 11 C 2.490471 4.472254 5.863569 10.043048 1.558557 12 C 3.542973 2.429482 3.603141 10.337808 1.548945 13 C 4.650411 3.361984 4.201693 11.773997 1.536020 14 C 3.033251 5.406529 6.925686 10.123511 2.553373 15 C 1.296797 4.929694 6.484666 8.868314 2.546306 16 C 5.508265 4.199759 4.379275 12.879349 2.574754 17 C 5.473652 3.651658 4.517666 12.162329 2.547829 18 C 1.379048 6.023131 7.795248 6.865112 4.408487 19 C 6.841125 5.095162 4.850948 14.178279 3.864487 20 C 6.813195 4.640985 4.975593 13.519014 3.842108 21 C 6.042153 2.199897 1.322903 12.284080 3.533337 22 C 2.313749 6.499826 7.978142 7.767720 4.790061 23 C 7.379493 5.254588 5.111325 14.444938 4.328791 24 C 2.457353 6.731586 8.659805 5.389629 5.511438 25 C 6.437524 1.321988 1.355175 11.788198 4.084863 26 C 3.735590 7.966073 9.809846 4.831766 6.814771 27 C 2.838811 6.452363 8.555221 4.833234 5.539426 28 C 4.872915 8.810318 10.734175 3.509116 7.906572 29 C 4.221537 7.463728 9.596578 3.510561 6.832812 30 C 5.068342 8.587483 10.638011 2.595271 7.915587 31 C 6.469702 9.717143 11.783370 1.159827 9.236675 32 H 3.327569 4.962342 5.977440 10.938609 2.141267 33 H 2.953644 2.718883 4.199690 9.349436 2.163696 34 H 3.978894 3.304609 3.917324 10.979159 2.197513 35 H 2.804702 5.331903 7.108635 9.339601 2.827952 36 H 4.066919 5.511173 6.830761 11.085358 2.770619 37 H 3.275103 6.411633 7.883357 10.192915 3.500308 38 H 3.765299 1.996141 4.086637 9.639128 1.934735 39 H 5.243140 3.552160 4.839653 11.457844 2.711172 40 H 7.577122 5.915349 5.373674 15.021301 4.726319 41 H 7.552835 5.227852 5.582021 13.926097 4.710898 42 H 6.366253 3.227668 2.152016 12.879535 3.923528 43 H 3.356132 7.347508 8.724723 7.732918 5.806316 44 H 7.160562 2.101074 2.149842 11.988172 4.924123 45 H 4.091046 8.424230 10.120866 5.633836 7.123525 46 H 2.468022 5.638179 7.807952 5.651741 4.735041 47 H 5.836215 9.791409 11.655543 3.490588 8.895302 48 H 4.853899 7.547584 9.735349 3.492850 7.145008 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078110 0.000000 15 C 1.507330 2.897082 3.869496 2.494696 0.000000 16 C 3.169944 3.087172 1.393689 3.847565 4.491771 17 C 3.562865 3.641472 1.394819 3.623489 4.909771 18 C 3.672238 4.402786 5.887662 4.292491 2.217508 19 C 4.449366 4.387758 2.448824 4.869611 5.830854 20 C 4.740700 4.801023 2.438337 4.686302 6.165440 21 C 4.828556 2.528758 3.455038 6.032546 5.410089 22 C 3.915560 4.544749 6.179272 4.770782 2.436449 23 C 5.074581 5.075569 2.792875 5.197091 6.527617 24 C 4.939419 5.511996 7.017440 5.350462 3.585204 25 C 5.612333 3.474294 4.081731 6.530767 6.170852 26 C 6.159593 6.691760 8.323207 6.587715 4.722713 27 C 5.221367 5.696082 7.002994 5.436081 4.123583 28 C 7.352501 7.803621 9.419785 7.672026 5.972104 29 C 6.582593 6.965285 8.270782 6.703698 5.508376 30 C 7.535453 7.923781 9.398121 7.723659 6.301570 31 C 8.916109 9.246847 10.699523 9.037507 7.718825 32 H 1.093567 2.823433 2.632582 2.150535 2.110573 33 H 2.842563 1.091703 3.462093 4.180642 2.622267 34 H 2.744913 1.089057 2.864842 4.224335 3.064518 35 H 2.166401 4.186605 3.544978 1.090471 2.752860 36 H 2.171144 4.246145 2.707708 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726524 38 H 3.223696 2.422518 2.716318 3.776987 3.753577 39 H 3.747121 3.882957 2.129605 3.621582 4.933986 40 H 5.163910 5.067191 3.424239 5.653252 6.474375 41 H 5.620682 5.709980 3.422457 5.386043 7.020784 42 H 4.985387 2.864713 3.750267 6.271221 5.563177 43 H 4.950675 5.415571 7.178690 5.814340 3.496193 44 H 6.468057 4.457379 4.879945 7.254392 7.021524 45 H 6.339461 6.911428 8.605116 6.862649 4.847043 46 H 4.575690 5.048255 6.140517 4.718242 3.721253 47 H 8.288948 8.730192 10.411783 8.629160 6.866650 48 H 7.048917 7.364410 8.505954 7.056835 6.141194 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627970 6.794393 0.000000 19 C 1.383786 2.782825 7.989665 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503137 4.153021 6.830219 4.224694 4.786059 22 C 6.652386 7.277871 1.367467 8.007327 8.547401 23 C 2.365087 2.384347 8.633152 1.386048 1.385025 24 C 7.896804 7.766724 1.475716 9.250557 9.139630 25 C 4.675775 4.180469 7.306999 5.288287 4.842663 26 C 9.120813 9.131343 2.510310 10.486275 10.498651 27 C 8.067686 7.524267 2.483250 9.374609 8.902696 28 C 10.308931 10.119093 3.780647 11.667216 11.499406 29 C 9.385751 8.689209 3.762905 10.674538 10.056102 30 C 10.429302 9.923379 4.269877 11.754477 11.300956 31 C 11.776658 11.142505 5.705297 13.086864 12.509681 32 H 2.753433 3.844327 4.310442 3.981219 4.814156 33 H 4.137566 4.473235 3.609996 5.461309 5.725485 34 H 2.924514 4.163911 4.685066 4.205070 5.162253 35 H 4.573151 3.832827 4.106376 5.595515 4.991231 36 H 3.389138 2.998903 5.355535 4.175105 3.850427 37 H 4.567133 4.625705 4.322652 5.534442 5.580567 38 H 3.998044 2.878850 4.908503 5.047148 4.192689 39 H 3.350037 1.083006 6.583921 3.865787 2.146102 40 H 2.151686 3.865191 8.644961 1.082420 3.409506 41 H 3.838781 2.163384 8.899943 3.399324 1.083099 42 H 3.403211 4.637612 7.079745 4.051963 5.151361 43 H 7.569217 8.314961 2.211931 8.913810 9.571533 44 H 5.560410 4.719847 8.034846 6.055916 5.273244 45 H 9.259945 9.533221 2.740590 10.625849 10.873237 46 H 7.289257 6.552387 2.671271 8.554107 7.922545 47 H 11.249153 11.154621 4.655520 12.615054 12.532638 48 H 9.710422 8.759423 4.630189 10.945428 10.094109 21 22 23 24 25 21 C 0.000000 22 C 6.879719 0.000000 23 C 4.794254 8.841030 0.000000 24 C 7.831701 2.538569 9.780704 0.000000 25 C 2.090241 7.712172 5.337701 8.008318 0.000000 26 C 8.956328 3.033327 11.088180 1.400292 9.210054 27 C 7.899146 3.763343 9.717087 1.400087 7.713806 28 C 9.984871 4.413438 12.185818 2.421515 10.026706 29 C 9.045115 4.946597 10.946913 2.421522 8.666660 30 C 10.026042 5.209405 12.123477 2.794359 9.781422 31 C 11.257032 6.620919 13.394931 4.229803 10.860582 32 H 4.832043 4.222211 4.842541 5.693605 5.970140 33 H 3.240699 3.837318 6.111861 4.603689 3.883705 34 H 2.645462 4.506829 5.150957 5.941795 4.135717 35 H 6.340952 4.877894 5.741586 4.913141 6.511713 36 H 6.021092 5.792353 4.342325 6.410438 6.494740 37 H 6.910491 4.659013 5.957929 5.393328 7.551697 38 H 3.707477 5.653475 5.091711 5.580997 3.188968 39 H 4.605843 7.257926 3.369882 7.385674 4.197509 40 H 4.711241 8.512581 2.161110 9.970314 6.014902 41 H 5.593938 9.417495 2.143793 9.809654 5.321466 42 H 1.080347 6.925071 4.875344 8.200775 3.149627 43 H 7.618092 1.079845 9.810923 2.943217 8.516105 44 H 3.134324 8.550968 5.900633 8.600392 1.080344 45 H 9.173160 2.746512 11.342642 2.161853 9.651664 46 H 7.210167 4.023736 8.801614 2.145956 6.906314 47 H 10.885116 5.077511 13.182005 3.404454 10.989005 48 H 9.312485 5.884867 11.087677 3.404658 8.695795 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805049 6.145928 8.074121 7.524356 8.389759 33 H 5.744738 4.810754 6.817065 6.048053 6.948042 34 H 7.008031 6.345548 8.214024 7.654744 8.499845 35 H 6.208022 4.753226 7.158080 5.933530 7.041432 36 H 7.668596 6.415659 8.736035 7.653693 8.731073 37 H 6.494415 5.650558 7.607821 6.897186 7.785071 38 H 6.940077 5.166880 7.779489 6.241433 7.477368 39 H 8.778623 6.965433 9.658682 8.037777 9.330827 40 H 11.148109 10.201870 12.377763 11.529018 12.553625 41 H 11.191358 9.445579 12.119487 10.520478 11.815849 42 H 9.257205 8.434559 10.368261 9.638454 10.542365 43 H 2.931358 4.299561 4.260161 5.300624 5.284879 44 H 9.805601 8.155542 10.514846 8.989068 10.142743 45 H 1.084376 3.401791 2.132086 3.872258 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261793 3.316123 0.000000 34 H 9.863804 2.595874 1.778730 0.000000 35 H 8.290700 3.058536 4.274445 4.726638 0.000000 36 H 10.018338 2.494292 4.741464 4.533666 1.776111 37 H 9.103953 2.475914 4.896143 4.856739 1.774527 38 H 8.643498 4.034868 2.566635 3.477956 3.475487 39 H 10.481065 4.297687 4.508463 4.620044 3.511440 40 H 13.912684 4.513630 6.141317 4.679873 6.473329 41 H 12.961099 5.788886 6.573284 6.162817 5.544999 42 H 11.821794 4.754460 3.634866 2.541872 6.739237 43 H 6.625178 5.158062 4.668436 5.281206 5.936033 44 H 11.126500 6.907393 4.773585 5.187333 7.119399 45 H 4.584069 6.830948 6.002414 7.062393 6.641877 46 H 4.598855 5.583463 4.264863 5.810419 3.948626 47 H 2.674810 8.949366 7.732865 9.072821 8.159144 48 H 2.675666 8.055518 6.498120 8.157988 6.177703 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975370 4.812363 0.000000 39 H 3.135359 4.678222 2.401712 0.000000 40 H 4.986876 6.192079 6.023746 4.948128 0.000000 41 H 4.510856 6.278306 4.741084 2.495395 4.297308 42 H 6.247467 7.042228 4.523976 5.261195 4.306507 43 H 6.831429 5.626119 6.641807 8.315981 9.351587 44 H 7.182070 8.308155 3.713298 4.573600 6.813155 45 H 7.950713 6.658890 7.493760 9.290991 11.200000 46 H 5.620665 5.092290 4.207837 5.937773 9.433599 47 H 9.705390 8.495301 8.826144 10.719878 13.288436 48 H 7.922159 7.343296 6.295868 8.002687 11.857142 41 42 43 44 45 41 H 0.000000 42 H 6.049605 0.000000 43 H 10.460684 7.595448 0.000000 44 H 5.553259 4.165320 9.357844 0.000000 45 H 11.635336 9.351939 2.297298 10.328812 0.000000 46 H 8.421681 7.814646 4.764765 7.318388 4.294074 47 H 13.172888 11.221999 4.718011 11.487161 2.455935 48 H 10.455781 9.999593 6.316590 8.894952 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833377 0.0627950 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6006867465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5585478534 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 3340 2795. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000370 -0.000002833 -0.000001901 2 9 0.000000268 -0.000001887 -0.000000408 3 9 -0.000000261 0.000001555 0.000000159 4 8 -0.000000194 0.000001356 0.000000477 5 7 0.000000103 -0.000000715 0.000002489 6 7 -0.000000010 -0.000000341 -0.000001249 7 7 -0.000000166 0.000000323 0.000003354 8 7 0.000000125 -0.000000526 0.000004558 9 7 -0.000000218 0.000001722 -0.000000177 10 6 -0.000000025 0.000000137 0.000000171 11 6 0.000000074 -0.000000336 -0.000001465 12 6 0.000000156 -0.000001049 0.000001165 13 6 -0.000000085 0.000000504 0.000000086 14 6 -0.000000160 0.000000952 -0.000002533 15 6 0.000000117 -0.000000989 -0.000001508 16 6 0.000000118 -0.000000515 -0.000000127 17 6 -0.000000280 0.000001917 0.000000373 18 6 0.000000181 -0.000001202 -0.000001389 19 6 -0.000000032 -0.000000187 -0.000000175 20 6 -0.000000340 0.000002275 0.000000401 21 6 0.000000375 -0.000001476 0.000003355 22 6 0.000000374 -0.000002625 -0.000001684 23 6 -0.000000098 0.000001218 0.000000166 24 6 0.000000071 -0.000000623 -0.000001151 25 6 0.000000069 0.000000393 0.000004445 26 6 0.000000208 -0.000001436 -0.000001523 27 6 -0.000000108 0.000000839 -0.000000529 28 6 0.000000117 -0.000000819 -0.000001365 29 6 -0.000000134 0.000001434 -0.000000205 30 6 -0.000000028 0.000000613 -0.000000653 31 6 -0.000000337 0.000001116 -0.000000308 32 1 0.000000167 -0.000001166 -0.000001822 33 1 0.000000166 -0.000001216 0.000001315 34 1 0.000000312 -0.000002107 0.000000817 35 1 -0.000000281 0.000001765 -0.000002222 36 1 -0.000000231 0.000001411 -0.000002543 37 1 -0.000000116 0.000000574 -0.000003646 38 1 -0.000000197 0.000001484 0.000001509 39 1 -0.000000388 0.000002724 0.000000550 40 1 0.000000155 -0.000001027 -0.000000311 41 1 -0.000000482 0.000003378 0.000000604 42 1 0.000000354 -0.000002358 0.000002982 43 1 0.000000511 -0.000003526 -0.000001787 44 1 -0.000000155 0.000001315 0.000005270 45 1 0.000000342 -0.000002525 -0.000001987 46 1 -0.000000218 0.000001438 -0.000000256 47 1 0.000000180 -0.000001470 -0.000001537 48 1 -0.000000371 0.000002509 0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005270 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000451 RMS 0.000000097 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 50 DE= 1.50D-11 DEPred=-1.06D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 3.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00094 0.00293 0.00368 0.00471 0.00618 Eigenvalues --- 0.00832 0.01018 0.01167 0.01486 0.01511 Eigenvalues --- 0.01753 0.01870 0.01936 0.02093 0.02100 Eigenvalues --- 0.02151 0.02162 0.02179 0.02196 0.02206 Eigenvalues --- 0.02213 0.02216 0.02218 0.02250 0.02258 Eigenvalues --- 0.02275 0.02281 0.02287 0.02321 0.02476 Eigenvalues --- 0.02512 0.02621 0.02793 0.03030 0.03900 Eigenvalues --- 0.04957 0.05119 0.05335 0.05534 0.05621 Eigenvalues --- 0.05696 0.05989 0.06364 0.06488 0.07061 Eigenvalues --- 0.07717 0.08267 0.08349 0.09318 0.12379 Eigenvalues --- 0.14566 0.15044 0.15386 0.15905 0.15977 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16012 Eigenvalues --- 0.16030 0.16069 0.16135 0.16317 0.17129 Eigenvalues --- 0.17554 0.19320 0.20670 0.21986 0.22102 Eigenvalues --- 0.22729 0.23045 0.23317 0.24042 0.24073 Eigenvalues --- 0.24222 0.24829 0.24839 0.24984 0.25176 Eigenvalues --- 0.25257 0.25762 0.25903 0.26540 0.27297 Eigenvalues --- 0.28426 0.28976 0.29685 0.30844 0.31970 Eigenvalues --- 0.32470 0.32904 0.33011 0.34512 0.34557 Eigenvalues --- 0.34622 0.34712 0.34884 0.35022 0.35109 Eigenvalues --- 0.35483 0.35490 0.35514 0.35589 0.35650 Eigenvalues --- 0.35722 0.35781 0.35984 0.36049 0.36202 Eigenvalues --- 0.36289 0.39881 0.41996 0.42133 0.42576 Eigenvalues --- 0.43149 0.43533 0.44637 0.45884 0.46382 Eigenvalues --- 0.46814 0.47005 0.47473 0.47773 0.47830 Eigenvalues --- 0.48421 0.49109 0.49610 0.50027 0.52081 Eigenvalues --- 0.52433 0.53583 0.54870 0.56354 0.60862 Eigenvalues --- 0.64388 0.65417 1.28001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.74908852D-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: 0.21302 0.78698 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 -0.00000 0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 0.00000 -0.00000 0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 0.00000 -0.00000 0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 0.00000 0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 0.00000 0.00000 2.06302 R23 2.05802 -0.00000 -0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 0.00000 0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 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D116 0.00087 -0.00000 0.00000 -0.00000 0.00000 0.00087 D117 -0.00146 -0.00000 -0.00000 0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 -0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.207629D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758883 -1.708871 2.595363 2 9 0 -3.549900 -0.981874 1.771358 3 9 0 -6.992974 -0.952893 -1.393282 4 8 0 -0.814895 0.231211 -1.270361 5 7 0 -2.111735 2.017691 0.699450 6 7 0 1.553708 -1.055946 0.250849 7 7 0 -1.844007 2.724650 -0.423002 8 7 0 -3.651481 3.571091 0.627014 9 7 0 8.626138 1.001697 -1.667496 10 6 0 -1.512632 -0.224609 -0.138025 11 6 0 -0.879754 -1.584672 0.284819 12 6 0 -1.359981 0.815568 0.999498 13 6 0 -2.998399 -0.432613 -0.467550 14 6 0 -0.817418 -2.562680 -0.892886 15 6 0 0.487349 -1.413735 0.896253 16 6 0 -3.943222 -0.796315 0.490259 17 6 0 -3.470651 -0.255238 -1.767949 18 6 0 2.655985 -0.987361 1.076714 19 6 0 -5.286857 -0.977083 0.213074 20 6 0 -4.810286 -0.426545 -2.099272 21 6 0 -3.195499 2.528511 1.301685 22 6 0 2.413456 -1.305263 2.384416 23 6 0 -5.696579 -0.784500 -1.096952 24 6 0 3.950460 -0.574594 0.500783 25 6 0 -2.794235 3.643731 -0.420053 26 6 0 5.148900 -0.723917 1.209487 27 6 0 3.985178 -0.018241 -0.783550 28 6 0 6.353257 -0.318219 0.657526 29 6 0 5.184397 0.388932 -1.346590 30 6 0 6.374178 0.241643 -0.625179 31 6 0 7.619628 0.661795 -1.202090 32 1 0 -1.533290 -2.001977 1.055945 33 1 0 -0.304797 1.077921 1.097342 34 1 0 -1.724111 0.427683 1.949762 35 1 0 -0.155892 -2.177009 -1.669267 36 1 0 -1.812396 -2.713195 -1.318453 37 1 0 -0.436364 -3.529163 -0.554833 38 1 0 -1.006738 1.179345 -1.369358 39 1 0 -2.756414 0.018061 -2.534808 40 1 0 -5.984388 -1.255959 0.992375 41 1 0 -5.164698 -0.286453 -3.113112 42 1 0 -3.603710 2.118365 2.213986 43 1 0 3.097930 -1.312025 3.219590 44 1 0 -2.863474 4.390518 -1.197651 45 1 0 5.150319 -1.171842 2.197026 46 1 0 3.058070 0.092214 -1.333375 47 1 0 7.277064 -0.438483 1.211755 48 1 0 5.203474 0.821464 -2.340463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446698 0.000000 3 F 8.750548 4.676596 0.000000 4 O 4.602664 4.266601 6.291731 0.000000 5 N 5.071706 3.494953 6.085260 2.958625 0.000000 6 N 2.560235 5.325810 8.703997 3.095341 4.804578 7 N 5.961683 4.632884 6.401377 2.827424 1.353280 8 N 7.155676 4.695671 5.976086 4.775045 2.188404 9 N 9.349484 12.806880 15.743325 9.480742 11.042491 10 C 3.851522 2.893036 5.669235 1.405986 2.467428 11 C 2.835343 3.114939 6.370764 2.391699 3.829715 12 C 3.661852 2.936377 6.370515 2.406419 1.449229 13 C 5.012727 2.370349 4.133316 2.419268 2.855180 14 C 3.921937 4.130811 6.401508 2.819277 5.019023 15 C 1.745798 4.153516 7.836427 3.015942 4.309137 16 C 5.232018 1.352905 3.587928 3.733902 3.364036 17 C 6.248239 3.613997 3.610243 2.745409 3.619519 18 C 2.534929 6.244644 9.960145 4.363564 5.648347 19 C 6.539249 2.333515 2.343459 4.864052 4.391655 20 C 7.395918 4.108375 2.353634 4.133145 4.592310 21 C 5.938531 3.559354 5.814107 4.190499 1.340958 22 C 1.716103 6.003502 10.142786 5.112769 5.861612 23 C 7.494040 3.588090 1.340451 4.989247 4.891875 24 C 3.982463 7.618112 11.112575 5.147317 6.596182 25 C 7.097022 5.173929 6.301233 4.035604 2.088803 26 C 4.707763 8.720743 12.419820 6.529071 7.777749 27 C 4.968325 8.014583 11.034725 4.831139 6.596716 28 C 6.081624 9.987672 13.517785 7.443187 8.781476 29 C 6.286887 9.374895 12.251165 6.001849 7.750657 30 C 6.760764 10.282398 13.442383 7.217973 8.770389 31 C 8.192101 11.674819 14.702786 8.445782 10.007684 32 H 2.776649 2.370473 6.075149 3.303774 4.076693 33 H 3.337917 3.902274 7.420183 2.565762 2.075214 34 H 3.338701 2.313479 6.390842 3.351786 2.059529 35 H 4.386688 4.978508 6.951282 2.528426 5.199198 36 H 4.789373 3.945038 5.471988 3.109156 5.151973 37 H 3.829597 4.646930 7.094315 3.846515 5.928549 38 H 5.213274 4.582864 6.354686 0.972400 2.490745 39 H 6.454321 4.491387 4.493804 2.326748 3.856755 40 H 6.945963 2.570733 2.607769 5.835693 5.079373 41 H 8.348579 5.191265 2.597027 4.752315 5.400490 42 H 5.815961 3.132139 5.825128 4.845566 2.128366 43 H 2.453219 6.811756 11.101077 6.152352 6.676730 44 H 8.044313 6.176471 6.755966 4.637003 3.129602 45 H 4.442047 8.712697 12.664826 7.040959 8.071759 46 H 4.895421 7.379587 10.105411 3.875971 5.879348 47 H 6.783431 10.855025 14.514986 8.490535 9.718271 48 H 7.107697 9.837716 12.361183 6.141195 8.011511 6 7 8 9 10 6 N 0.000000 7 N 5.127519 0.000000 8 N 6.974594 2.255207 0.000000 9 N 7.611386 10.683692 12.751725 0.000000 10 C 3.200748 2.981468 4.423494 10.326556 0.000000 11 C 2.490471 4.472254 5.863570 10.043049 1.558557 12 C 3.542968 2.429482 3.603141 10.337799 1.548945 13 C 4.650411 3.361981 4.201694 11.773996 1.536019 14 C 3.033252 5.406527 6.925688 10.123516 2.553372 15 C 1.296797 4.929695 6.484666 8.868315 2.546306 16 C 5.508264 4.199755 4.379275 12.879347 2.574754 17 C 5.473652 3.651656 4.517670 12.162331 2.547829 18 C 1.379048 6.023131 7.795245 6.865112 4.408486 19 C 6.841124 5.095159 4.850947 14.178277 3.864487 20 C 6.813196 4.640983 4.975597 13.519016 3.842108 21 C 6.042149 2.199897 1.322902 12.284067 3.533338 22 C 2.313749 6.499830 7.978142 7.767720 4.790062 23 C 7.379493 5.254585 5.111326 14.444939 4.328791 24 C 2.457353 6.731584 8.659800 5.389629 5.511436 25 C 6.437521 1.321988 1.355175 11.788188 4.084863 26 C 3.735590 7.966077 9.809845 4.831766 6.814771 27 C 2.838812 6.452352 8.555206 4.833234 5.539423 28 C 4.872915 8.810319 10.734172 3.509116 7.906572 29 C 4.221538 7.463716 9.596561 3.510561 6.832808 30 C 5.068342 8.587477 10.638000 2.595271 7.915585 31 C 6.469702 9.717136 11.783358 1.159827 9.236672 32 H 3.327569 4.962342 5.977441 10.938610 2.141268 33 H 2.953638 2.718884 4.199690 9.349425 2.163696 34 H 3.978889 3.304609 3.917324 10.979148 2.197513 35 H 2.804704 5.331902 7.108636 9.339606 2.827952 36 H 4.066920 5.511170 6.830763 11.085362 2.770619 37 H 3.275105 6.411632 7.883359 10.192922 3.500308 38 H 3.765300 1.996141 4.086639 9.639126 1.934735 39 H 5.243141 3.552160 4.839657 11.457847 2.711172 40 H 7.577121 5.915345 5.373672 15.021298 4.726319 41 H 7.552836 5.227851 5.582026 13.926101 4.710898 42 H 6.366249 3.227668 2.152016 12.879520 3.923530 43 H 3.356132 7.347514 8.724724 7.732917 5.806318 44 H 7.160560 2.101074 2.149841 11.988163 4.924123 45 H 4.091045 8.424238 10.120871 5.633837 7.123526 46 H 2.468024 5.638161 7.807931 5.651741 4.735035 47 H 5.836214 9.791413 11.655543 3.490588 8.895302 48 H 4.853901 7.547566 9.735327 3.492850 7.145004 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078111 0.000000 15 C 1.507330 2.897081 3.869496 2.494697 0.000000 16 C 3.169944 3.087171 1.393689 3.847568 4.491771 17 C 3.562864 3.641472 1.394819 3.623488 4.909771 18 C 3.672238 4.402783 5.887661 4.292492 2.217508 19 C 4.449367 4.387757 2.448824 4.869614 5.830854 20 C 4.740699 4.801024 2.438337 4.686302 6.165440 21 C 4.828557 2.528758 3.455040 6.032548 5.410088 22 C 3.915560 4.544750 6.179272 4.770782 2.436449 23 C 5.074581 5.075569 2.792875 5.197093 6.527616 24 C 4.939419 5.511991 7.017439 5.350463 3.585204 25 C 5.612333 3.474294 4.081730 6.530767 6.170853 26 C 6.159592 6.691759 8.323207 6.587714 4.722713 27 C 5.221368 5.696071 7.002992 5.436088 4.123584 28 C 7.352501 7.803618 9.419785 7.672025 5.972104 29 C 6.582594 6.965274 8.270780 6.703705 5.508377 30 C 7.535453 7.923773 9.398120 7.723662 6.301570 31 C 8.916110 9.246838 10.699522 9.037511 7.718825 32 H 1.093567 2.823435 2.632581 2.150535 2.110572 33 H 2.842564 1.091703 3.462093 4.180641 2.622267 34 H 2.744913 1.089057 2.864842 4.224335 3.064516 35 H 2.166401 4.186605 3.544980 1.090471 2.752860 36 H 2.171144 4.246145 2.707709 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223696 2.422518 2.716317 3.776986 3.753579 39 H 3.747119 3.882958 2.129605 3.621579 4.933986 40 H 5.163911 5.067190 3.424239 5.653256 6.474374 41 H 5.620681 5.709981 3.422457 5.386042 7.020784 42 H 4.985389 2.864713 3.750270 6.271224 5.563175 43 H 4.950675 5.415573 7.178690 5.814339 3.496193 44 H 6.468057 4.457379 4.879943 7.254391 7.021525 45 H 6.339460 6.911431 8.605116 6.862644 4.847041 46 H 4.575692 5.048239 6.140514 4.718252 3.721254 47 H 8.288947 8.730191 10.411783 8.629158 6.866650 48 H 7.048919 7.364395 8.505952 7.056844 6.141195 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627969 6.794394 0.000000 19 C 1.383786 2.782825 7.989663 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503137 4.153025 6.830215 4.224695 4.786063 22 C 6.652385 7.277871 1.367467 8.007325 8.547401 23 C 2.365087 2.384347 8.633152 1.386048 1.385025 24 C 7.896802 7.766725 1.475716 9.250556 9.139631 25 C 4.675772 4.180470 7.306998 5.288284 4.842663 26 C 9.120812 9.131344 2.510309 10.486274 10.498652 27 C 8.067683 7.524267 2.483250 9.374607 8.902697 28 C 10.308930 10.119095 3.780647 11.667215 11.499407 29 C 9.385748 8.689210 3.762905 10.674536 10.056104 30 C 10.429300 9.923380 4.269877 11.754476 11.300958 31 C 11.776656 11.142506 5.705297 13.086862 12.509683 32 H 2.753433 3.844325 4.310442 3.981218 4.814154 33 H 4.137565 4.473236 3.609993 5.461309 5.725486 34 H 2.924513 4.163912 4.685062 4.205070 5.162254 35 H 4.573154 3.832828 4.106377 5.595519 4.991233 36 H 3.389143 2.998901 5.355536 4.175109 3.850427 37 H 4.567136 4.625703 4.322653 5.534444 5.580566 38 H 3.998043 2.878850 4.908506 5.047147 4.192688 39 H 3.350037 1.083006 6.583922 3.865787 2.146102 40 H 2.151686 3.865191 8.644959 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403214 4.637618 7.079739 4.051966 5.151367 43 H 7.569216 8.314962 2.211930 8.913808 9.571533 44 H 5.560407 4.719847 8.034846 6.055912 5.273243 45 H 9.259944 9.533222 2.740590 10.625848 10.873238 46 H 7.289254 6.552388 2.671271 8.554105 7.922546 47 H 11.249152 11.154622 4.655520 12.615053 12.532640 48 H 9.710419 8.759424 4.630189 10.945426 10.094111 21 22 23 24 25 21 C 0.000000 22 C 6.879718 0.000000 23 C 4.794257 8.841029 0.000000 24 C 7.831694 2.538569 9.780704 0.000000 25 C 2.090241 7.712175 5.337699 8.008315 0.000000 26 C 8.956327 3.033327 11.088180 1.400292 9.210056 27 C 7.899131 3.763342 9.717088 1.400087 7.713793 28 C 9.984866 4.413438 12.185818 2.421515 10.026706 29 C 9.045099 4.946597 10.946913 2.421522 8.666646 30 C 10.026031 5.209405 12.123478 2.794359 9.781415 31 C 11.257020 6.620919 13.394932 4.229803 10.860574 32 H 4.832045 4.222210 4.842539 5.693605 5.970140 33 H 3.240699 3.837321 6.111861 4.603683 3.883706 34 H 2.645462 4.506827 5.150957 5.941788 4.135717 35 H 6.340953 4.877893 5.741589 4.913143 6.511713 36 H 6.021095 5.792352 4.342327 6.410440 6.494740 37 H 6.910492 4.659012 5.957930 5.393331 7.551697 38 H 3.707478 5.653480 5.091709 5.580998 3.188969 39 H 4.605847 7.257928 3.369882 7.385675 4.197511 40 H 4.711241 8.512579 2.161110 9.970312 6.014898 41 H 5.593943 9.417495 2.143793 9.809656 5.321467 42 H 1.080347 6.925068 4.875350 8.200766 3.149627 43 H 7.618092 1.079845 9.810922 2.943217 8.516109 44 H 3.134324 8.550972 5.900630 8.600390 1.080344 45 H 9.173164 2.746513 11.342642 2.161853 9.651672 46 H 7.210147 4.023735 8.801614 2.145956 6.906295 47 H 10.885114 5.077511 13.182005 3.404454 10.989009 48 H 9.312464 5.884866 11.087677 3.404658 8.695775 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805048 6.145929 8.074120 7.524357 8.389760 33 H 5.744737 4.810739 6.817062 6.048038 6.948032 34 H 7.008029 6.345535 8.214019 7.654732 8.499836 35 H 6.208020 4.753234 7.158079 5.933538 7.041435 36 H 7.668595 6.415665 8.736035 7.653699 8.731076 37 H 6.494413 5.650567 7.607821 6.897196 7.785076 38 H 6.940081 5.166876 7.779491 6.241428 7.477366 39 H 8.778625 6.965435 9.658685 8.037779 9.330830 40 H 11.148108 10.201868 12.377761 11.529015 12.553623 41 H 11.191360 9.445582 12.119489 10.520481 11.815852 42 H 9.257201 8.434544 10.368254 9.638437 10.542352 43 H 2.931359 4.299560 4.260162 5.300622 5.284878 44 H 9.805605 8.155530 10.514848 8.989055 10.142737 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261783 3.316125 0.000000 34 H 9.863794 2.595876 1.778730 0.000000 35 H 8.290704 3.058536 4.274444 4.726638 0.000000 36 H 10.018342 2.494292 4.741464 4.533668 1.776111 37 H 9.103959 2.475914 4.896143 4.856740 1.774527 38 H 8.643496 4.034869 2.566635 3.477956 3.475486 39 H 10.481068 4.297684 4.508463 4.620044 3.511440 40 H 13.912682 4.513630 6.141316 4.679872 6.473333 41 H 12.961102 5.788884 6.573285 6.162818 5.545000 42 H 11.821780 4.754463 3.634865 2.541872 6.739239 43 H 6.625177 5.158061 4.668440 5.281205 5.936032 44 H 11.126492 6.907393 4.773586 5.187332 7.119399 45 H 4.584070 6.830947 6.002419 7.062394 6.641872 46 H 4.598855 5.583465 4.264842 5.810403 3.948639 47 H 2.674810 8.949365 7.732864 9.072819 8.159142 48 H 2.675666 8.055520 6.498101 8.157973 6.177714 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975368 4.812362 0.000000 39 H 3.135355 4.678219 2.401712 0.000000 40 H 4.986881 6.192082 6.023744 4.948128 0.000000 41 H 4.510854 6.278304 4.741084 2.495395 4.297308 42 H 6.247472 7.042231 4.523978 5.261200 4.306510 43 H 6.831428 5.626118 6.641812 8.315982 9.351584 44 H 7.182068 8.308154 3.713298 4.573601 6.813151 45 H 7.950708 6.658883 7.493766 9.290993 11.199999 46 H 5.620675 5.092305 4.207828 5.937774 9.433596 47 H 9.705388 8.495299 8.826148 10.719881 13.288435 48 H 7.922168 7.343310 6.295860 8.002689 11.857139 41 42 43 44 45 41 H 0.000000 42 H 6.049611 0.000000 43 H 10.460685 7.595445 0.000000 44 H 5.553258 4.165320 9.357850 0.000000 45 H 11.635337 9.351940 2.297301 10.328822 0.000000 46 H 8.421684 7.814626 4.764763 7.318369 4.294074 47 H 13.172890 11.221995 4.718012 11.487167 2.455935 48 H 10.455786 9.999572 6.316587 8.894932 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833377 0.0627950 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6007988510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5586599580 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3342 2933. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000351 -0.000002806 -0.000001883 2 9 0.000000272 -0.000001911 -0.000000403 3 9 -0.000000237 0.000001543 0.000000155 4 8 -0.000000206 0.000001358 0.000000466 5 7 0.000000205 -0.000000747 0.000002522 6 7 -0.000000013 -0.000000376 -0.000001227 7 7 -0.000000114 0.000000441 0.000003475 8 7 0.000000068 -0.000000576 0.000004432 9 7 -0.000000241 0.000001672 -0.000000181 10 6 -0.000000011 0.000000145 0.000000164 11 6 0.000000094 -0.000000346 -0.000001435 12 6 0.000000150 -0.000001020 0.000001181 13 6 -0.000000059 0.000000497 0.000000112 14 6 -0.000000154 0.000000938 -0.000002523 15 6 0.000000129 -0.000000990 -0.000001549 16 6 0.000000087 -0.000000524 -0.000000137 17 6 -0.000000322 0.000001934 0.000000331 18 6 0.000000198 -0.000001185 -0.000001405 19 6 -0.000000021 -0.000000216 -0.000000185 20 6 -0.000000350 0.000002288 0.000000416 21 6 0.000000316 -0.000001512 0.000003302 22 6 0.000000374 -0.000002604 -0.000001706 23 6 -0.000000103 0.000001217 0.000000165 24 6 0.000000054 -0.000000605 -0.000001139 25 6 0.000000056 0.000000438 0.000004453 26 6 0.000000184 -0.000001340 -0.000001499 27 6 -0.000000104 0.000000751 -0.000000529 28 6 0.000000109 -0.000000768 -0.000001258 29 6 -0.000000189 0.000001342 -0.000000293 30 6 -0.000000094 0.000000563 -0.000000620 31 6 -0.000000198 0.000001194 -0.000000362 32 1 0.000000153 -0.000001146 -0.000001827 33 1 0.000000154 -0.000001221 0.000001307 34 1 0.000000320 -0.000002120 0.000000822 35 1 -0.000000277 0.000001773 -0.000002229 36 1 -0.000000240 0.000001408 -0.000002551 37 1 -0.000000119 0.000000576 -0.000003644 38 1 -0.000000193 0.000001486 0.000001517 39 1 -0.000000380 0.000002755 0.000000557 40 1 0.000000158 -0.000001046 -0.000000317 41 1 -0.000000481 0.000003390 0.000000610 42 1 0.000000336 -0.000002405 0.000002988 43 1 0.000000514 -0.000003524 -0.000001777 44 1 -0.000000141 0.000001316 0.000005285 45 1 0.000000334 -0.000002440 -0.000001951 46 1 -0.000000199 0.000001371 -0.000000284 47 1 0.000000179 -0.000001395 -0.000001513 48 1 -0.000000347 0.000002425 0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005285 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000043 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 51 DE= -1.36D-11 DEPred=-2.21D-11 R= 6.18D-01 Trust test= 6.18D-01 RLast= 2.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00162 0.00263 0.00290 0.00488 0.00619 Eigenvalues --- 0.00881 0.00979 0.01204 0.01464 0.01511 Eigenvalues --- 0.01736 0.01845 0.01939 0.02077 0.02101 Eigenvalues --- 0.02153 0.02161 0.02175 0.02197 0.02205 Eigenvalues --- 0.02210 0.02215 0.02218 0.02246 0.02259 Eigenvalues --- 0.02270 0.02282 0.02288 0.02319 0.02486 Eigenvalues --- 0.02511 0.02616 0.02750 0.02934 0.03895 Eigenvalues --- 0.04940 0.05170 0.05276 0.05510 0.05619 Eigenvalues --- 0.05689 0.05902 0.06332 0.06484 0.06870 Eigenvalues --- 0.07738 0.08265 0.08394 0.09317 0.12404 Eigenvalues --- 0.14009 0.15017 0.15467 0.15895 0.15967 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16010 Eigenvalues --- 0.16019 0.16068 0.16134 0.16327 0.17067 Eigenvalues --- 0.17581 0.19340 0.19979 0.21599 0.21999 Eigenvalues --- 0.22691 0.22748 0.23319 0.23917 0.24067 Eigenvalues --- 0.24222 0.24784 0.24855 0.24991 0.25159 Eigenvalues --- 0.25260 0.25732 0.25897 0.26548 0.27256 Eigenvalues --- 0.28510 0.28895 0.29627 0.30901 0.31835 Eigenvalues --- 0.32548 0.32604 0.32991 0.34506 0.34555 Eigenvalues --- 0.34614 0.34701 0.34879 0.35022 0.35154 Eigenvalues --- 0.35483 0.35489 0.35498 0.35580 0.35635 Eigenvalues --- 0.35710 0.35778 0.35988 0.36051 0.36142 Eigenvalues --- 0.36367 0.40017 0.41976 0.42139 0.42564 Eigenvalues --- 0.42949 0.43546 0.44223 0.45785 0.46153 Eigenvalues --- 0.46732 0.47011 0.47397 0.47785 0.47838 Eigenvalues --- 0.48379 0.48706 0.49466 0.49997 0.51960 Eigenvalues --- 0.52406 0.53524 0.54904 0.56366 0.60939 Eigenvalues --- 0.64516 0.65636 1.28010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-4.96480243D-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: 0.78315 0.21685 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 -0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 -0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 -0.00000 0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 -0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 -0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 -0.00000 0.00000 -0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 -0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 0.00000 0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 -0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 0.00000 -0.00000 0.00000 0.00000 2.61830 R44 2.04917 0.00000 -0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 -0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 -0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 -0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 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1.89261 A36 1.98573 -0.00000 -0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18366 -0.00000 -0.00000 -0.00000 -0.00000 2.18366 A39 2.08228 0.00000 -0.00000 -0.00000 -0.00000 2.08228 A40 2.04210 0.00000 -0.00000 -0.00000 -0.00000 2.04210 A41 2.15878 -0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13251 -0.00000 0.00000 -0.00000 -0.00000 2.13251 A43 2.05890 -0.00000 0.00000 -0.00000 -0.00000 2.05890 A44 2.09175 0.00000 -0.00000 0.00000 0.00000 2.09175 A45 2.00355 -0.00000 -0.00000 0.00000 -0.00000 2.00355 A46 2.07296 -0.00000 -0.00000 0.00000 -0.00000 2.07296 A47 2.20659 0.00000 0.00000 -0.00000 0.00000 2.20659 A48 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 A49 2.11199 -0.00000 0.00000 -0.00000 -0.00000 2.11199 A50 2.12443 0.00000 -0.00000 0.00000 0.00000 2.12443 A51 2.06676 0.00000 0.00000 0.00000 0.00000 2.06676 A52 2.12037 -0.00000 -0.00000 0.00000 0.00000 2.12037 A53 2.09606 -0.00000 -0.00000 -0.00000 -0.00000 2.09606 A54 1.92810 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0.00000 2.10697 A73 2.07690 -0.00000 -0.00000 0.00000 0.00000 2.07690 A74 2.09931 -0.00000 -0.00000 -0.00000 -0.00000 2.09931 A75 2.08884 0.00000 0.00000 -0.00000 -0.00000 2.08884 A76 2.09973 0.00000 -0.00000 -0.00000 -0.00000 2.09973 A77 2.09460 -0.00000 0.00000 0.00000 0.00000 2.09460 A78 2.08907 0.00000 0.00000 -0.00000 -0.00000 2.08907 A79 2.10003 0.00000 -0.00000 0.00000 -0.00000 2.10003 A80 2.09408 -0.00000 0.00000 0.00000 0.00000 2.09408 A81 2.09658 0.00000 -0.00000 0.00000 0.00000 2.09658 A82 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09249 A83 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D3 -0.00551 -0.00000 -0.00000 0.00000 0.00000 -0.00551 D4 3.12242 0.00000 0.00000 0.00000 0.00000 3.12242 D5 -2.83878 0.00000 0.00000 0.00000 0.00000 -2.83878 D6 -0.75326 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0.00000 -0.00000 -0.00000 -0.00000 3.13833 D78 -0.00162 0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D79 0.00299 -0.00000 -0.00000 -0.00000 -0.00000 0.00299 D80 -3.13697 -0.00000 -0.00000 -0.00000 -0.00000 -3.13697 D81 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 D82 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D83 3.13442 0.00000 -0.00000 -0.00000 -0.00000 3.13442 D84 -0.00711 0.00000 -0.00000 0.00000 0.00000 -0.00711 D85 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D86 -3.12311 -0.00000 -0.00000 -0.00000 -0.00000 -3.12311 D87 3.13051 0.00000 0.00000 0.00000 0.00000 3.13051 D88 0.00399 0.00000 -0.00000 0.00000 0.00000 0.00399 D89 -2.92819 -0.00000 -0.00000 0.00000 0.00000 -2.92819 D90 0.21510 -0.00000 -0.00000 0.00000 0.00000 0.21510 D91 0.22842 -0.00000 -0.00000 0.00000 0.00000 0.22842 D92 -2.91148 -0.00000 -0.00000 0.00000 0.00000 -2.91148 D93 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00069 0.00000 -0.00000 -0.00000 -0.00000 0.00069 D95 -0.00150 0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D96 3.14063 0.00000 -0.00000 -0.00000 -0.00000 3.14063 D97 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D101 -3.13027 -0.00000 -0.00000 -0.00000 -0.00000 -3.13027 D102 0.02489 -0.00000 -0.00000 -0.00000 -0.00000 0.02489 D103 0.00963 -0.00000 -0.00000 -0.00000 -0.00000 0.00963 D104 -3.11839 -0.00000 -0.00000 0.00000 0.00000 -3.11839 D105 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D106 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D107 -0.00762 0.00000 0.00000 -0.00000 0.00000 -0.00762 D108 3.13607 -0.00000 0.00000 0.00000 0.00000 3.13607 D109 -0.00514 -0.00000 0.00000 0.00000 0.00000 -0.00514 D110 -3.13997 -0.00000 0.00000 0.00000 0.00000 -3.13997 D111 3.12309 -0.00000 0.00000 -0.00000 -0.00000 3.12309 D112 -0.01174 -0.00000 0.00000 -0.00000 -0.00000 -0.01174 D113 0.00116 -0.00000 -0.00000 0.00000 0.00000 0.00116 D114 -3.13860 -0.00000 -0.00000 0.00000 0.00000 -3.13860 D115 3.14063 0.00000 -0.00000 0.00000 0.00000 3.14063 D116 0.00087 0.00000 -0.00000 -0.00000 -0.00000 0.00087 D117 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13338 0.00000 0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 0.00000 -0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 -0.00000 -0.00000 -0.00000 -0.00135 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 0.000010 0.000004 NO Predicted change in Energy=-7.150976D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758885 -1.708856 2.595369 2 9 0 -3.549904 -0.981891 1.771353 3 9 0 -6.992969 -0.952899 -1.393297 4 8 0 -0.814893 0.231218 -1.270352 5 7 0 -2.111742 2.017692 0.699457 6 7 0 1.553710 -1.055943 0.250851 7 7 0 -1.844004 2.724656 -0.422989 8 7 0 -3.651492 3.571088 0.627011 9 7 0 8.626141 1.001678 -1.667510 10 6 0 -1.512633 -0.224607 -0.138019 11 6 0 -0.879753 -1.584668 0.284825 12 6 0 -1.359989 0.815569 0.999507 13 6 0 -2.998398 -0.432613 -0.467550 14 6 0 -0.817416 -2.562677 -0.892880 15 6 0 0.487351 -1.413729 0.896257 16 6 0 -3.943223 -0.796324 0.490254 17 6 0 -3.470648 -0.255230 -1.767948 18 6 0 2.655987 -0.987355 1.076716 19 6 0 -5.286856 -0.977096 0.213064 20 6 0 -4.810281 -0.426539 -2.099277 21 6 0 -3.195514 2.528507 1.301682 22 6 0 2.413458 -1.305250 2.384419 23 6 0 -5.696576 -0.784504 -1.096961 24 6 0 3.950461 -0.574592 0.500781 25 6 0 -2.794234 3.643735 -0.420047 26 6 0 5.148902 -0.723916 1.209484 27 6 0 3.985179 -0.018245 -0.783554 28 6 0 6.353260 -0.318222 0.657521 29 6 0 5.184399 0.388924 -1.346596 30 6 0 6.374180 0.241634 -0.625187 31 6 0 7.619630 0.661781 -1.202101 32 1 0 -1.533288 -2.001975 1.055951 33 1 0 -0.304806 1.077922 1.097357 34 1 0 -1.724124 0.427681 1.949768 35 1 0 -0.155891 -2.177005 -1.669262 36 1 0 -1.812394 -2.713194 -1.318446 37 1 0 -0.436360 -3.529159 -0.554827 38 1 0 -1.006734 1.179353 -1.369346 39 1 0 -2.756409 0.018077 -2.534804 40 1 0 -5.984389 -1.255979 0.992362 41 1 0 -5.164691 -0.286440 -3.113116 42 1 0 -3.603733 2.118356 2.213977 43 1 0 3.097932 -1.312008 3.219593 44 1 0 -2.863467 4.390525 -1.197642 45 1 0 5.150322 -1.171836 2.197025 46 1 0 3.058071 0.092210 -1.333378 47 1 0 7.277067 -0.438486 1.211748 48 1 0 5.203475 0.821451 -2.340471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446700 0.000000 3 F 8.750552 4.676596 0.000000 4 O 4.602658 4.266602 6.291731 0.000000 5 N 5.071700 3.494964 6.085262 2.958624 0.000000 6 N 2.560235 5.325813 8.703997 3.095339 4.804583 7 N 5.961673 4.632896 6.401387 2.827424 1.353280 8 N 7.155673 4.695684 5.976083 4.775040 2.188404 9 N 9.349484 12.806889 15.743321 9.480742 11.042506 10 C 3.851519 2.893036 5.669235 1.405986 2.467428 11 C 2.835343 3.114934 6.370765 2.391699 3.829715 12 C 3.661847 2.936381 6.370514 2.406420 1.449229 13 C 5.012728 2.370349 4.133316 2.419268 2.855182 14 C 3.921940 4.130800 6.401504 2.819280 5.019023 15 C 1.745798 4.153517 7.836428 3.015939 4.309138 16 C 5.232021 1.352905 3.587928 3.733902 3.364042 17 C 6.248241 3.613997 3.610243 2.745409 3.619515 18 C 2.534929 6.244649 9.960146 4.363560 5.648351 19 C 6.539253 2.333515 2.343459 4.864052 4.391661 20 C 7.395920 4.108375 2.353634 4.133145 4.592307 21 C 5.938530 3.559364 5.814100 4.190495 1.340958 22 C 1.716103 6.003508 10.142789 5.112763 5.861611 23 C 7.494044 3.588090 1.340451 4.989247 4.891876 24 C 3.982463 7.618118 11.112575 5.147314 6.596190 25 C 7.097014 5.173943 6.301241 4.035602 2.088803 26 C 4.707763 8.720750 12.419821 6.529067 7.777757 27 C 4.968325 8.014590 11.034723 4.831138 6.596727 28 C 6.081624 9.987679 13.517785 7.443184 8.781487 29 C 6.286887 9.374902 12.251162 6.001849 7.750671 30 C 6.760764 10.282406 13.442380 7.217972 8.770402 31 C 8.192101 11.674827 14.702783 8.445782 10.007698 32 H 2.776650 2.370467 6.075154 3.303774 4.076692 33 H 3.337905 3.902276 7.420183 2.565764 2.075213 34 H 3.338701 2.313482 6.390839 3.351786 2.059529 35 H 4.386690 4.978499 6.951275 2.528428 5.199199 36 H 4.789375 3.945024 5.471983 3.109161 5.151973 37 H 3.829601 4.646918 7.094313 3.846517 5.928549 38 H 5.213264 4.582868 6.354690 0.972400 2.490743 39 H 6.454321 4.491387 4.493804 2.326747 3.856747 40 H 6.945968 2.570733 2.607769 5.835693 5.079381 41 H 8.348582 5.191265 2.597027 4.752314 5.400485 42 H 5.815965 3.132147 5.825114 4.845562 2.128366 43 H 2.453219 6.811762 11.101081 6.152345 6.676728 44 H 8.044303 6.176486 6.755979 4.637001 3.129602 45 H 4.442048 8.712704 12.664828 7.040955 8.071764 46 H 4.895421 7.379593 10.105408 3.875971 5.879360 47 H 6.783431 10.855033 14.514986 8.490532 9.718281 48 H 7.107697 9.837723 12.361178 6.141196 8.011527 6 7 8 9 10 6 N 0.000000 7 N 5.127519 0.000000 8 N 6.974599 2.255207 0.000000 9 N 7.611386 10.683699 12.751743 0.000000 10 C 3.200749 2.981471 4.423492 10.326560 0.000000 11 C 2.490471 4.472254 5.863569 10.043048 1.558557 12 C 3.542977 2.429482 3.603141 10.337815 1.548945 13 C 4.650411 3.361988 4.201692 11.773997 1.536020 14 C 3.033250 5.406530 6.925685 10.123510 2.553373 15 C 1.296797 4.929692 6.484667 8.868314 2.546306 16 C 5.508265 4.199766 4.379281 12.879350 2.574754 17 C 5.473652 3.651659 4.517659 12.162327 2.547829 18 C 1.379048 6.023127 7.795250 6.865112 4.408487 19 C 6.841125 5.095171 4.850953 14.178279 3.864487 20 C 6.813195 4.640988 4.975586 13.519011 3.842108 21 C 6.042156 2.199896 1.322903 12.284088 3.533336 22 C 2.313749 6.499821 7.978144 7.767720 4.790060 23 C 7.379493 5.254594 5.111324 14.444936 4.328791 24 C 2.457353 6.731584 8.659808 5.389628 5.511438 25 C 6.437522 1.321988 1.355175 11.788197 4.084863 26 C 3.735590 7.966075 9.809855 4.831766 6.814772 27 C 2.838812 6.452356 8.555217 4.833233 5.539426 28 C 4.872914 8.810320 10.734184 3.509116 7.906574 29 C 4.221538 7.463722 9.596575 3.510561 6.832812 30 C 5.068342 8.587481 10.638015 2.595271 7.915588 31 C 6.469702 9.717142 11.783374 1.159827 9.236676 32 H 3.327569 4.962343 5.977441 10.938609 2.141267 33 H 2.953648 2.718881 4.199691 9.349445 2.163696 34 H 3.978901 3.304609 3.917325 10.979169 2.197513 35 H 2.804701 5.331904 7.108633 9.339599 2.827952 36 H 4.066919 5.511175 6.830760 11.085356 2.770619 37 H 3.275101 6.411634 7.883357 10.192912 3.500308 38 H 3.765296 1.996140 4.086634 9.639126 1.934735 39 H 5.243140 3.552156 4.839641 11.457841 2.711172 40 H 7.577122 5.915358 5.373683 15.021302 4.726319 41 H 7.552835 5.227853 5.582011 13.926093 4.710898 42 H 6.366259 3.227668 2.152016 12.879547 3.923526 43 H 3.356132 7.347503 8.724725 7.732917 5.806316 44 H 7.160559 2.101074 2.149842 11.988167 4.924124 45 H 4.091044 8.424234 10.120879 5.633837 7.123527 46 H 2.468024 5.638167 7.807941 5.651741 4.735039 47 H 5.836214 9.791413 11.655556 3.490588 8.895304 48 H 4.853901 7.547575 9.735342 3.492850 7.145008 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909994 3.078109 0.000000 15 C 1.507329 2.897083 3.869497 2.494696 0.000000 16 C 3.169943 3.087173 1.393689 3.847561 4.491772 17 C 3.562867 3.641470 1.394819 3.623491 4.909772 18 C 3.672238 4.402790 5.887662 4.292491 2.217508 19 C 4.449366 4.387758 2.448824 4.869607 5.830855 20 C 4.740702 4.801021 2.438337 4.686304 6.165442 21 C 4.828556 2.528758 3.455035 6.032545 5.410091 22 C 3.915560 4.544751 6.179273 4.770782 2.436449 23 C 5.074582 5.075569 2.792875 5.197090 6.527618 24 C 4.939419 5.512001 7.017440 5.350460 3.585204 25 C 5.612333 3.474294 4.081734 6.530767 6.170850 26 C 6.159592 6.691769 8.323209 6.587711 4.722713 27 C 5.221368 5.696084 7.002993 5.436084 4.123584 28 C 7.352500 7.803630 9.419786 7.672022 5.972103 29 C 6.582594 6.965289 8.270781 6.703700 5.508377 30 C 7.535453 7.923788 9.398121 7.723657 6.301570 31 C 8.916109 9.246853 10.699523 9.037505 7.718825 32 H 1.093566 2.823432 2.632584 2.150535 2.110573 33 H 2.842562 1.091703 3.462093 4.180642 2.622266 34 H 2.744913 1.089057 2.864840 4.224335 3.064522 35 H 2.166401 4.186607 3.544977 1.090471 2.752860 36 H 2.171144 4.246144 2.707707 1.092585 3.447078 37 H 2.163945 4.705922 4.019981 1.092507 2.726524 38 H 3.223696 2.422518 2.716320 3.776989 3.753574 39 H 3.747124 3.882954 2.129605 3.621588 4.933987 40 H 5.163909 5.067192 3.424239 5.653247 6.474375 41 H 5.620685 5.709978 3.422457 5.386047 7.020786 42 H 4.985387 2.864713 3.750262 6.271219 5.563180 43 H 4.950675 5.415572 7.178691 5.814340 3.496193 44 H 6.468057 4.457379 4.879949 7.254393 7.021521 45 H 6.339459 6.911438 8.605118 6.862642 4.847041 46 H 4.575693 5.048253 6.140515 4.718248 3.721254 47 H 8.288946 8.730203 10.411785 8.629154 6.866650 48 H 7.048919 7.364411 8.505953 7.056839 6.141195 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627971 6.794393 0.000000 19 C 1.383786 2.782825 7.989666 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503139 4.153013 6.830224 4.224695 4.786051 22 C 6.652388 7.277871 1.367467 8.007329 8.547402 23 C 2.365087 2.384347 8.633153 1.386048 1.385025 24 C 7.896805 7.766723 1.475716 9.250558 9.139629 25 C 4.675783 4.180467 7.306997 5.288296 4.842663 26 C 9.120816 9.131342 2.510309 10.486277 10.498650 27 C 8.067686 7.524264 2.483250 9.374609 8.902693 28 C 10.308934 10.119093 3.780647 11.667217 11.499405 29 C 9.385751 8.689207 3.762905 10.674537 10.056099 30 C 10.429304 9.923377 4.269877 11.754478 11.300954 31 C 11.776660 11.142503 5.705297 13.086864 12.509679 32 H 2.753433 3.844331 4.310442 3.981220 4.814160 33 H 4.137566 4.473234 3.609999 5.461309 5.725485 34 H 2.924513 4.163908 4.685074 4.205069 5.162250 35 H 4.573147 3.832828 4.106376 5.595511 4.991231 36 H 3.389132 2.998907 5.355534 4.175099 3.850430 37 H 4.567129 4.625708 4.322651 5.534438 5.580570 38 H 3.998047 2.878851 4.908499 5.047151 4.192690 39 H 3.350037 1.083006 6.583920 3.865787 2.146102 40 H 2.151686 3.865191 8.644962 1.082420 3.409506 41 H 3.838781 2.163384 8.899943 3.399324 1.083099 42 H 3.403210 4.637602 7.079753 4.051960 5.151350 43 H 7.569220 8.314962 2.211930 8.913813 9.571534 44 H 5.560420 4.719847 8.034841 6.055927 5.273247 45 H 9.259948 9.533221 2.740590 10.625851 10.873237 46 H 7.289256 6.552384 2.671270 8.554105 7.922542 47 H 11.249156 11.154620 4.655520 12.615056 12.532638 48 H 9.710422 8.759420 4.630188 10.945427 10.094105 21 22 23 24 25 21 C 0.000000 22 C 6.879723 0.000000 23 C 4.794251 8.841032 0.000000 24 C 7.831707 2.538569 9.780704 0.000000 25 C 2.090241 7.712169 5.337706 8.008316 0.000000 26 C 8.956340 3.033327 11.088181 1.400292 9.210057 27 C 7.899146 3.763342 9.717086 1.400087 7.713798 28 C 9.984883 4.413438 12.185818 2.421515 10.026709 29 C 9.045117 4.946596 10.946911 2.421522 8.666653 30 C 10.026049 5.209405 12.123476 2.794359 9.781421 31 C 11.257040 6.620919 13.394930 4.229802 10.860582 32 H 4.832043 4.222211 4.842543 5.693605 5.970141 33 H 3.240700 3.837317 6.111861 4.603695 3.883705 34 H 2.645463 4.506835 5.150954 5.941804 4.135717 35 H 6.340951 4.877894 5.741583 4.913140 6.511713 36 H 6.021089 5.792353 4.342323 6.410437 6.494742 37 H 6.910490 4.659013 5.957928 5.393327 7.551698 38 H 3.707474 5.653470 5.091713 5.580993 3.188966 39 H 4.605832 7.257926 3.369882 7.385672 4.197502 40 H 4.711246 8.512584 2.161110 9.970315 6.014913 41 H 5.593927 9.417495 2.143793 9.809653 5.321462 42 H 1.080347 6.925079 4.875336 8.200784 3.149627 43 H 7.618097 1.079845 9.810926 2.943217 8.516102 44 H 3.134324 8.550963 5.900641 8.600387 1.080344 45 H 9.173176 2.746514 11.342643 2.161853 9.651671 46 H 7.210160 4.023735 8.801612 2.145956 6.906300 47 H 10.885132 5.077512 13.182006 3.404454 10.989012 48 H 9.312483 5.884866 11.087674 3.404658 8.695784 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805048 6.145929 8.074120 7.524357 8.389759 33 H 5.744748 4.810757 6.817075 6.048058 6.948050 34 H 7.008044 6.345553 8.214037 7.654751 8.499855 35 H 6.208018 4.753229 7.158075 5.933532 7.041430 36 H 7.668592 6.415662 8.736031 7.653694 8.731072 37 H 6.494408 5.650561 7.607814 6.897188 7.785068 38 H 6.940076 5.166875 7.779488 6.241428 7.477365 39 H 8.778621 6.965430 9.658680 8.037773 9.330824 40 H 11.148112 10.201870 12.377766 11.529018 12.553627 41 H 11.191357 9.445576 12.119484 10.520474 11.815845 42 H 9.257221 8.434563 10.368277 9.638459 10.542376 43 H 2.931359 4.299560 4.260162 5.300622 5.284878 44 H 9.805602 8.155531 10.514846 8.989057 10.142738 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394177 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261802 3.316119 0.000000 34 H 9.863814 2.595873 1.778730 0.000000 35 H 8.290698 3.058536 4.274448 4.726640 0.000000 36 H 10.018337 2.494292 4.741465 4.533665 1.776111 37 H 9.103951 2.475914 4.896143 4.856740 1.774527 38 H 8.643496 4.034869 2.566635 3.477955 3.475488 39 H 10.481062 4.297691 4.508461 4.620040 3.511445 40 H 13.912685 4.513629 6.141318 4.679872 6.473323 41 H 12.961095 5.788891 6.573283 6.162813 5.545000 42 H 11.821806 4.754460 3.634868 2.541873 6.739235 43 H 6.625177 5.158062 4.668434 5.281212 5.936033 44 H 11.126495 6.907395 4.773584 5.187333 7.119399 45 H 4.584070 6.830946 6.002425 7.062407 6.641870 46 H 4.598855 5.583465 4.264862 5.810420 3.948634 47 H 2.674810 8.949364 7.732877 9.072836 8.159138 48 H 2.675666 8.055520 6.498123 8.157992 6.177707 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975374 4.812364 0.000000 39 H 3.135368 4.678228 2.401711 0.000000 40 H 4.986868 6.192073 6.023749 4.948128 0.000000 41 H 4.510861 6.278311 4.741085 2.495395 4.297308 42 H 6.247462 7.042227 4.523973 5.261183 4.306507 43 H 6.831429 5.626120 6.641801 8.315980 9.351591 44 H 7.182072 8.308156 3.713296 4.573594 6.813169 45 H 7.950706 6.658879 7.493759 9.290990 11.200004 46 H 5.620671 5.092298 4.207828 5.937769 9.433598 47 H 9.705384 8.495293 8.826144 10.719876 13.288440 48 H 7.922163 7.343301 6.295862 8.002683 11.857141 41 42 43 44 45 41 H 0.000000 42 H 6.049591 0.000000 43 H 10.460685 7.595458 0.000000 44 H 5.553258 4.165320 9.357838 0.000000 45 H 11.635335 9.351959 2.297302 10.328816 0.000000 46 H 8.421678 7.814642 4.764763 7.318371 4.294074 47 H 13.172885 11.222019 4.718013 11.487164 2.455935 48 H 10.455777 9.999594 6.316587 8.894937 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833376 0.0627950 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6005681360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5584292458 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2498 969. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1295 818. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000394 -0.000002882 -0.000001890 2 9 0.000000273 -0.000001876 -0.000000378 3 9 -0.000000232 0.000001555 0.000000173 4 8 -0.000000182 0.000001352 0.000000504 5 7 0.000000064 -0.000000735 0.000002487 6 7 0.000000010 -0.000000302 -0.000001242 7 7 -0.000000114 0.000000362 0.000003257 8 7 0.000000263 -0.000000626 0.000004573 9 7 -0.000000242 0.000001717 -0.000000150 10 6 -0.000000020 0.000000119 0.000000103 11 6 0.000000040 -0.000000291 -0.000001505 12 6 0.000000190 -0.000001093 0.000001192 13 6 -0.000000073 0.000000537 0.000000079 14 6 -0.000000173 0.000000966 -0.000002538 15 6 0.000000149 -0.000000973 -0.000001490 16 6 0.000000096 -0.000000502 -0.000000117 17 6 -0.000000241 0.000001890 0.000000376 18 6 0.000000162 -0.000001224 -0.000001372 19 6 -0.000000018 -0.000000160 -0.000000155 20 6 -0.000000341 0.000002249 0.000000395 21 6 0.000000283 -0.000001353 0.000003437 22 6 0.000000386 -0.000002629 -0.000001690 23 6 -0.000000152 0.000001231 0.000000145 24 6 0.000000082 -0.000000633 -0.000001147 25 6 -0.000000042 0.000000381 0.000004440 26 6 0.000000209 -0.000001405 -0.000001525 27 6 -0.000000113 0.000000813 -0.000000548 28 6 0.000000074 -0.000000757 -0.000001355 29 6 -0.000000112 0.000001369 -0.000000209 30 6 -0.000000019 0.000000621 -0.000000655 31 6 -0.000000304 0.000001124 -0.000000336 32 1 0.000000147 -0.000001177 -0.000001814 33 1 0.000000200 -0.000001194 0.000001318 34 1 0.000000299 -0.000002101 0.000000822 35 1 -0.000000278 0.000001777 -0.000002217 36 1 -0.000000237 0.000001411 -0.000002548 37 1 -0.000000110 0.000000574 -0.000003648 38 1 -0.000000205 0.000001469 0.000001523 39 1 -0.000000408 0.000002685 0.000000532 40 1 0.000000150 -0.000001007 -0.000000315 41 1 -0.000000477 0.000003364 0.000000598 42 1 0.000000371 -0.000002352 0.000002969 43 1 0.000000498 -0.000003527 -0.000001803 44 1 -0.000000163 0.000001277 0.000005271 45 1 0.000000329 -0.000002478 -0.000001949 46 1 -0.000000221 0.000001381 -0.000000282 47 1 0.000000177 -0.000001415 -0.000001508 48 1 -0.000000366 0.000002464 0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005271 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000075 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 52 DE= 3.18D-12 DEPred=-7.15D-12 R=-4.45D-01 Trust test=-4.45D-01 RLast= 3.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00144 0.00293 0.00315 0.00410 0.00635 Eigenvalues --- 0.00829 0.01025 0.01156 0.01458 0.01520 Eigenvalues --- 0.01768 0.01878 0.01954 0.02096 0.02100 Eigenvalues --- 0.02151 0.02160 0.02183 0.02200 0.02208 Eigenvalues --- 0.02213 0.02217 0.02223 0.02247 0.02255 Eigenvalues --- 0.02272 0.02283 0.02288 0.02327 0.02466 Eigenvalues --- 0.02512 0.02638 0.02780 0.02964 0.03899 Eigenvalues --- 0.04954 0.05149 0.05314 0.05527 0.05620 Eigenvalues --- 0.05694 0.05898 0.06328 0.06474 0.06937 Eigenvalues --- 0.07729 0.08218 0.08359 0.09319 0.12346 Eigenvalues --- 0.14627 0.15091 0.15419 0.15891 0.15975 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16010 Eigenvalues --- 0.16026 0.16062 0.16137 0.16317 0.17102 Eigenvalues --- 0.17680 0.19387 0.20100 0.21986 0.22069 Eigenvalues --- 0.22706 0.23103 0.23326 0.23965 0.24085 Eigenvalues --- 0.24191 0.24828 0.24841 0.24967 0.25131 Eigenvalues --- 0.25295 0.25782 0.25901 0.26550 0.27276 Eigenvalues --- 0.28472 0.28947 0.29612 0.30683 0.31950 Eigenvalues --- 0.32272 0.32768 0.33079 0.34511 0.34552 Eigenvalues --- 0.34621 0.34706 0.34865 0.35034 0.35056 Eigenvalues --- 0.35477 0.35487 0.35511 0.35581 0.35646 Eigenvalues --- 0.35717 0.35778 0.35988 0.36050 0.36165 Eigenvalues --- 0.36296 0.39871 0.41975 0.42125 0.42585 Eigenvalues --- 0.43104 0.43535 0.44644 0.45917 0.46320 Eigenvalues --- 0.46788 0.47006 0.47405 0.47779 0.47837 Eigenvalues --- 0.48397 0.49093 0.49481 0.50023 0.51968 Eigenvalues --- 0.52394 0.53589 0.54867 0.56341 0.60658 Eigenvalues --- 0.64301 0.65310 1.27908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.49758094D-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: 0.44764 0.55236 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 -0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 0.00000 2.45059 R11 2.60602 0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 0.00000 -0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 -0.00000 0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 -0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 -0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 -0.00000 0.00000 2.06302 R23 2.05802 -0.00000 -0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 -0.00000 0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 0.00000 2.62783 R31 2.04658 -0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 0.00000 -0.00000 0.00000 2.04676 R38 2.04156 0.00000 -0.00000 0.00000 0.00000 2.04156 R39 2.04061 -0.00000 -0.00000 0.00000 -0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 -0.00000 0.00000 2.61912 R46 2.04757 0.00000 0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 -0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 -0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 0.00000 -0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 -0.00000 0.00000 0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 0.00000 -0.00000 1.79173 A8 1.79082 0.00000 0.00000 -0.00000 0.00000 1.79082 A9 1.87538 -0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 -0.00000 -0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 -0.00000 -0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A15 1.94445 -0.00000 -0.00000 0.00000 0.00000 1.94445 A16 1.95992 0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85630 0.00000 0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 0.00000 -0.00000 0.00000 1.92548 A19 1.89944 0.00000 -0.00000 0.00000 0.00000 1.89944 A20 1.87472 -0.00000 -0.00000 0.00000 -0.00000 1.87472 A21 1.93250 -0.00000 -0.00000 0.00000 -0.00000 1.93250 A22 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A23 1.87827 -0.00000 -0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 -0.00000 -0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 -0.00000 0.00000 -0.00000 0.00000 1.90769 A27 2.14558 0.00000 -0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 -0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 0.00000 0.00000 -0.00000 0.00000 2.03128 A30 1.92431 -0.00000 -0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 0.00000 0.00000 -0.00000 0.00000 1.90060 A34 1.89820 -0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A36 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0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D117 -0.00146 -0.00000 -0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 -0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.890925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758881 -1.708871 2.595361 2 9 0 -3.549900 -0.981873 1.771358 3 9 0 -6.992975 -0.952891 -1.393282 4 8 0 -0.814895 0.231211 -1.270363 5 7 0 -2.111733 2.017690 0.699451 6 7 0 1.553708 -1.055948 0.250847 7 7 0 -1.844009 2.724648 -0.423002 8 7 0 -3.651476 3.571093 0.627023 9 7 0 8.626138 1.001699 -1.667494 10 6 0 -1.512632 -0.224610 -0.138026 11 6 0 -0.879755 -1.584673 0.284817 12 6 0 -1.359979 0.815566 0.999498 13 6 0 -2.998399 -0.432613 -0.467551 14 6 0 -0.817419 -2.562680 -0.892889 15 6 0 0.487349 -1.413737 0.896251 16 6 0 -3.943222 -0.796314 0.490258 17 6 0 -3.470652 -0.255239 -1.767950 18 6 0 2.655984 -0.987362 1.076714 19 6 0 -5.286857 -0.977082 0.213074 20 6 0 -4.810286 -0.426545 -2.099273 21 6 0 -3.195493 2.528513 1.301691 22 6 0 2.413455 -1.305263 2.384416 23 6 0 -5.696579 -0.784499 -1.096952 24 6 0 3.950459 -0.574594 0.500782 25 6 0 -2.794235 3.643731 -0.420049 26 6 0 5.148898 -0.723911 1.209490 27 6 0 3.985178 -0.018248 -0.783553 28 6 0 6.353255 -0.318211 0.657530 29 6 0 5.184398 0.388926 -1.346592 30 6 0 6.374177 0.241643 -0.625178 31 6 0 7.619627 0.661796 -1.202088 32 1 0 -1.533291 -2.001979 1.055942 33 1 0 -0.304795 1.077919 1.097340 34 1 0 -1.724108 0.427681 1.949762 35 1 0 -0.155892 -2.177009 -1.669270 36 1 0 -1.812396 -2.713195 -1.318457 37 1 0 -0.436365 -3.529164 -0.554836 38 1 0 -1.006740 1.179345 -1.369360 39 1 0 -2.756414 0.018060 -2.534809 40 1 0 -5.984389 -1.255957 0.992375 41 1 0 -5.164698 -0.286454 -3.113112 42 1 0 -3.603700 2.118368 2.213994 43 1 0 3.097927 -1.312024 3.219590 44 1 0 -2.863477 4.390518 -1.197647 45 1 0 5.150317 -1.171830 2.197031 46 1 0 3.058072 0.092201 -1.333381 47 1 0 7.277061 -0.438470 1.211761 48 1 0 5.203475 0.821452 -2.340468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446696 0.000000 3 F 8.750546 4.676596 0.000000 4 O 4.602664 4.266601 6.291731 0.000000 5 N 5.071703 3.494951 6.085261 2.958625 0.000000 6 N 2.560235 5.325810 8.703997 3.095342 4.804577 7 N 5.961682 4.632880 6.401374 2.827424 1.353280 8 N 7.155672 4.695670 5.976092 4.775047 2.188404 9 N 9.349484 12.806879 15.743325 9.480742 11.042488 10 C 3.851520 2.893036 5.669234 1.405986 2.467428 11 C 2.835343 3.114940 6.370763 2.391699 3.829715 12 C 3.661849 2.936376 6.370516 2.406419 1.449229 13 C 5.012726 2.370349 4.133316 2.419268 2.855181 14 C 3.921938 4.130813 6.401508 2.819277 5.019023 15 C 1.745798 4.153516 7.836426 3.015942 4.309136 16 C 5.232017 1.352905 3.587928 3.733902 3.364035 17 C 6.248238 3.613997 3.610243 2.745409 3.619521 18 C 2.534929 6.244643 9.960144 4.363564 5.648345 19 C 6.539248 2.333515 2.343459 4.864052 4.391655 20 C 7.395916 4.108375 2.353634 4.133145 4.592312 21 C 5.938526 3.559354 5.814114 4.190502 1.340958 22 C 1.716103 6.003501 10.142785 5.112768 5.861608 23 C 7.494039 3.588090 1.340451 4.989247 4.891876 24 C 3.982463 7.618111 11.112575 5.147317 6.596179 25 C 7.097020 5.173925 6.301233 4.035605 2.088803 26 C 4.707763 8.720741 12.419820 6.529070 7.777743 27 C 4.968326 8.014583 11.034726 4.831140 6.596717 28 C 6.081624 9.987670 13.517785 7.443186 8.781471 29 C 6.286887 9.374895 12.251166 6.001850 7.750658 30 C 6.760764 10.282397 13.442383 7.217973 8.770386 31 C 8.192101 11.674818 14.702786 8.445782 10.007681 32 H 2.776649 2.370474 6.075148 3.303774 4.076693 33 H 3.337915 3.902274 7.420184 2.565761 2.075214 34 H 3.338696 2.313479 6.390843 3.351786 2.059529 35 H 4.386689 4.978510 6.951283 2.528426 5.199198 36 H 4.789374 3.945041 5.471989 3.109156 5.151973 37 H 3.829598 4.646932 7.094315 3.846516 5.928549 38 H 5.213274 4.582863 6.354684 0.972400 2.490745 39 H 6.454320 4.491387 4.493804 2.326748 3.856757 40 H 6.945962 2.570733 2.607768 5.835693 5.079373 41 H 8.348577 5.191265 2.597027 4.752314 5.400492 42 H 5.815954 3.132142 5.825140 4.845569 2.128366 43 H 2.453219 6.811753 11.101075 6.152351 6.676725 44 H 8.044311 6.176467 6.755964 4.637004 3.129602 45 H 4.442047 8.712695 12.664826 7.040958 8.071751 46 H 4.895422 7.379588 10.105411 3.875973 5.879353 47 H 6.783431 10.855023 14.514985 8.490534 9.718264 48 H 7.107697 9.837717 12.361183 6.141196 8.011515 6 7 8 9 10 6 N 0.000000 7 N 5.127520 0.000000 8 N 6.974594 2.255207 0.000000 9 N 7.611386 10.683692 12.751721 0.000000 10 C 3.200748 2.981467 4.423496 10.326556 0.000000 11 C 2.490471 4.472253 5.863572 10.043048 1.558557 12 C 3.542968 2.429482 3.603141 10.337796 1.548945 13 C 4.650411 3.361979 4.201698 11.773995 1.536019 14 C 3.033252 5.406526 6.925691 10.123516 2.553373 15 C 1.296797 4.929695 6.484666 8.868314 2.546306 16 C 5.508264 4.199752 4.379277 12.879346 2.574754 17 C 5.473652 3.651654 4.517677 12.162331 2.547829 18 C 1.379048 6.023131 7.795242 6.865112 4.408485 19 C 6.841124 5.095155 4.850951 14.178277 3.864487 20 C 6.813196 4.640981 4.975605 13.519016 3.842108 21 C 6.042148 2.199896 1.322903 12.284062 3.533340 22 C 2.313749 6.499829 7.978137 7.767720 4.790060 23 C 7.379493 5.254581 5.111333 14.444938 4.328791 24 C 2.457353 6.731585 8.659796 5.389628 5.511436 25 C 6.437522 1.321988 1.355175 11.788187 4.084863 26 C 3.735590 7.966074 9.809837 4.831766 6.814769 27 C 2.838812 6.452356 8.555208 4.833234 5.539423 28 C 4.872915 8.810317 10.734164 3.509116 7.906570 29 C 4.221538 7.463721 9.596563 3.510561 6.832808 30 C 5.068342 8.587478 10.637997 2.595271 7.915584 31 C 6.469702 9.717137 11.783354 1.159827 9.236671 32 H 3.327569 4.962341 5.977442 10.938610 2.141267 33 H 2.953637 2.718885 4.199689 9.349421 2.163696 34 H 3.978887 3.304609 3.917324 10.979145 2.197513 35 H 2.804703 5.331901 7.108639 9.339605 2.827952 36 H 4.066920 5.511168 6.830767 11.085362 2.770619 37 H 3.275105 6.411631 7.883361 10.192923 3.500308 38 H 3.765302 1.996140 4.086641 9.639127 1.934735 39 H 5.243141 3.552159 4.839666 11.457847 2.711172 40 H 7.577121 5.915340 5.373674 15.021298 4.726319 41 H 7.552836 5.227849 5.582036 13.926102 4.710898 42 H 6.366246 3.227668 2.152016 12.879512 3.923533 43 H 3.356132 7.347512 8.724717 7.732917 5.806316 44 H 7.160562 2.101074 2.149842 11.988164 4.924123 45 H 4.091046 8.424233 10.120860 5.633836 7.123524 46 H 2.468023 5.638170 7.807938 5.651741 4.735037 47 H 5.836215 9.791409 11.655533 3.490588 8.895300 48 H 4.853900 7.547573 9.735332 3.492850 7.145004 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078112 0.000000 15 C 1.507330 2.897081 3.869496 2.494696 0.000000 16 C 3.169945 3.087171 1.393689 3.847570 4.491770 17 C 3.562863 3.641473 1.394819 3.623488 4.909771 18 C 3.672238 4.402781 5.887661 4.292492 2.217508 19 C 4.449367 4.387758 2.448824 4.869615 5.830854 20 C 4.740698 4.801025 2.438337 4.686302 6.165440 21 C 4.828559 2.528758 3.455045 6.032551 5.410087 22 C 3.915560 4.544746 6.179271 4.770782 2.436449 23 C 5.074580 5.075570 2.792875 5.197093 6.527616 24 C 4.939419 5.511989 7.017439 5.350464 3.585204 25 C 5.612333 3.474294 4.081730 6.530767 6.170853 26 C 6.159593 6.691754 8.323206 6.587716 4.722713 27 C 5.221367 5.696071 7.002993 5.436086 4.123584 28 C 7.352501 7.803614 9.419784 7.672028 5.972104 29 C 6.582593 6.965274 8.270780 6.703703 5.508376 30 C 7.535453 7.923771 9.398120 7.723662 6.301570 31 C 8.916109 9.246835 10.699521 9.037511 7.718825 32 H 1.093567 2.823435 2.632580 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180640 2.622266 34 H 2.744912 1.089057 2.864843 4.224335 3.064514 35 H 2.166401 4.186604 3.544981 1.090471 2.752860 36 H 2.171144 4.246145 2.707710 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223697 2.422519 2.716316 3.776986 3.753581 39 H 3.747118 3.882959 2.129605 3.621578 4.933986 40 H 5.163911 5.067190 3.424239 5.653258 6.474374 41 H 5.620680 5.709982 3.422457 5.386041 7.020784 42 H 4.985390 2.864712 3.750277 6.271228 5.563173 43 H 4.950675 5.415568 7.178688 5.814341 3.496193 44 H 6.468057 4.457379 4.879942 7.254391 7.021525 45 H 6.339461 6.911424 8.605115 6.862648 4.847042 46 H 4.575691 5.048243 6.140515 4.718247 3.721253 47 H 8.288947 8.730185 10.411782 8.629161 6.866650 48 H 7.048918 7.364397 8.505953 7.056841 6.141194 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627968 6.794393 0.000000 19 C 1.383786 2.782824 7.989663 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503141 4.153033 6.830211 4.224699 4.786072 22 C 6.652383 7.277870 1.367467 8.007324 8.547399 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896801 7.766725 1.475716 9.250555 9.139631 25 C 4.675770 4.180472 7.306998 5.288282 4.842665 26 C 9.120811 9.131343 2.510309 10.486273 10.498651 27 C 8.067683 7.524268 2.483250 9.374608 8.902697 28 C 10.308929 10.119094 3.780647 11.667213 11.499407 29 C 9.385748 8.689210 3.762905 10.674536 10.056104 30 C 10.429300 9.923380 4.269877 11.754475 11.300958 31 C 11.776655 11.142506 5.705297 13.086862 12.509683 32 H 2.753433 3.844324 4.310442 3.981218 4.814152 33 H 4.137565 4.473236 3.609990 5.461309 5.725486 34 H 2.924514 4.163913 4.685058 4.205072 5.162255 35 H 4.573156 3.832828 4.106377 5.595520 4.991234 36 H 3.389145 2.998900 5.355536 4.175111 3.850426 37 H 4.567137 4.625703 4.322654 5.534445 5.580566 38 H 3.998041 2.878848 4.908508 5.047145 4.192686 39 H 3.350037 1.083006 6.583922 3.865787 2.146102 40 H 2.151686 3.865191 8.644958 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403221 4.637627 7.079733 4.051976 5.151379 43 H 7.569214 8.314961 2.211931 8.913806 9.571531 44 H 5.560404 4.719848 8.034847 6.055909 5.273243 45 H 9.259943 9.533221 2.740590 10.625846 10.873237 46 H 7.289255 6.552388 2.671270 8.554106 7.922546 47 H 11.249150 11.154621 4.655520 12.615051 12.532639 48 H 9.710420 8.759425 4.630189 10.945427 10.094112 21 22 23 24 25 21 C 0.000000 22 C 6.879711 0.000000 23 C 4.794264 8.841028 0.000000 24 C 7.831689 2.538569 9.780704 0.000000 25 C 2.090241 7.712172 5.337699 8.008314 0.000000 26 C 8.956318 3.033327 11.088180 1.400292 9.210052 27 C 7.899132 3.763343 9.717088 1.400087 7.713798 28 C 9.984858 4.413438 12.185818 2.421515 10.026701 29 C 9.045099 4.946597 10.946914 2.421522 8.666650 30 C 10.026026 5.209405 12.123478 2.794359 9.781414 31 C 11.257014 6.620919 13.394931 4.229802 10.860573 32 H 4.832046 4.222210 4.842538 5.693606 5.970140 33 H 3.240697 3.837317 6.111862 4.603680 3.883706 34 H 2.645461 4.506822 5.150959 5.941785 4.135717 35 H 6.340956 4.877894 5.741590 4.913143 6.511715 36 H 6.021099 5.792353 4.342328 6.410440 6.494740 37 H 6.910494 4.659014 5.957930 5.393332 7.551698 38 H 3.707480 5.653480 5.091707 5.581000 3.188970 39 H 4.605855 7.257927 3.369882 7.385675 4.197515 40 H 4.711244 8.512578 2.161110 9.970311 6.014895 41 H 5.593952 9.417494 2.143793 9.809656 5.321470 42 H 1.080347 6.925059 4.875361 8.200760 3.149627 43 H 7.618084 1.079845 9.810921 2.943217 8.516106 44 H 3.134324 8.550970 5.900628 8.600390 1.080344 45 H 9.173152 2.746512 11.342641 2.161853 9.651665 46 H 7.210152 4.023735 8.801615 2.145956 6.906304 47 H 10.885103 5.077511 13.182005 3.404454 10.989002 48 H 9.312467 5.884866 11.087678 3.404658 8.695782 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805049 6.145928 8.074121 7.524357 8.389760 33 H 5.744731 4.810739 6.817056 6.048038 6.948029 34 H 7.008022 6.345535 8.214013 7.654731 8.499832 35 H 6.208023 4.753231 7.158081 5.933535 7.041435 36 H 7.668597 6.415663 8.736037 7.653697 8.731076 37 H 6.494417 5.650565 7.607824 6.897193 7.785077 38 H 6.940081 5.166880 7.779492 6.241432 7.477368 39 H 8.778625 6.965435 9.658685 8.037780 9.330830 40 H 11.148107 10.201868 12.377760 11.529016 12.553622 41 H 11.191360 9.445582 12.119489 10.520481 11.815852 42 H 9.257189 8.434542 10.368243 9.638434 10.542345 43 H 2.931358 4.299561 4.260161 5.300623 5.284878 44 H 9.805602 8.155536 10.514845 8.989061 10.142738 45 H 1.084376 3.401791 2.132086 3.872258 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394177 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261779 3.316125 0.000000 34 H 9.863790 2.595876 1.778730 0.000000 35 H 8.290704 3.058536 4.274442 4.726638 0.000000 36 H 10.018342 2.494292 4.741463 4.533668 1.776111 37 H 9.103960 2.475914 4.896142 4.856739 1.774528 38 H 8.643498 4.034869 2.566636 3.477957 3.475486 39 H 10.481068 4.297683 4.508463 4.620046 3.511439 40 H 13.912681 4.513630 6.141317 4.679874 6.473335 41 H 12.961102 5.788882 6.573285 6.162820 5.545000 42 H 11.821772 4.754465 3.634863 2.541871 6.739242 43 H 6.625177 5.158061 4.668436 5.281199 5.936033 44 H 11.126493 6.907392 4.773586 5.187332 7.119400 45 H 4.584069 6.830948 6.002411 7.062386 6.641876 46 H 4.598855 5.583464 4.264846 5.810405 3.948633 47 H 2.674809 8.949366 7.732857 9.072811 8.159145 48 H 2.675666 8.055519 6.498103 8.157973 6.177709 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975366 4.812362 0.000000 39 H 3.135353 4.678217 2.401710 0.000000 40 H 4.986884 6.192084 6.023742 4.948128 0.000000 41 H 4.510853 6.278303 4.741081 2.495395 4.297308 42 H 6.247478 7.042234 4.523980 5.261209 4.306518 43 H 6.831429 5.626120 6.641813 8.315981 9.351582 44 H 7.182068 8.308155 3.713299 4.573604 6.813146 45 H 7.950713 6.658889 7.493765 9.290993 11.199997 46 H 5.620670 5.092298 4.207834 5.937775 9.433597 47 H 9.705391 8.495304 8.826147 10.719880 13.288433 48 H 7.922164 7.343305 6.295865 8.002690 11.857140 41 42 43 44 45 41 H 0.000000 42 H 6.049624 0.000000 43 H 10.460683 7.595434 0.000000 44 H 5.553259 4.165320 9.357847 0.000000 45 H 11.635336 9.351925 2.297299 10.328816 0.000000 46 H 8.421685 7.814629 4.764764 7.318380 4.294074 47 H 13.172890 11.221981 4.718011 11.487161 2.455935 48 H 10.455786 9.999573 6.316588 8.894941 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833376 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6008549695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5587160835 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1451 420. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3039 1916. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000363 -0.000002778 -0.000001867 2 9 0.000000259 -0.000001931 -0.000000404 3 9 -0.000000301 0.000001534 0.000000132 4 8 -0.000000200 0.000001338 0.000000449 5 7 0.000000053 -0.000000691 0.000002623 6 7 0.000000002 -0.000000356 -0.000001246 7 7 0.000000041 0.000000538 0.000003467 8 7 0.000000022 -0.000000762 0.000004404 9 7 -0.000000336 0.000001629 -0.000000162 10 6 -0.000000050 0.000000147 0.000000146 11 6 0.000000087 -0.000000359 -0.000001463 12 6 0.000000169 -0.000001056 0.000001128 13 6 -0.000000100 0.000000479 0.000000096 14 6 -0.000000182 0.000000968 -0.000002531 15 6 0.000000137 -0.000000972 -0.000001513 16 6 0.000000161 -0.000000497 -0.000000163 17 6 -0.000000273 0.000001970 0.000000381 18 6 0.000000197 -0.000001190 -0.000001379 19 6 -0.000000056 -0.000000245 -0.000000191 20 6 -0.000000345 0.000002306 0.000000384 21 6 0.000000281 -0.000001566 0.000003292 22 6 0.000000375 -0.000002614 -0.000001689 23 6 -0.000000054 0.000001202 0.000000227 24 6 0.000000082 -0.000000615 -0.000001140 25 6 0.000000092 0.000000525 0.000004469 26 6 0.000000160 -0.000001376 -0.000001516 27 6 -0.000000135 0.000000792 -0.000000498 28 6 0.000000070 -0.000000881 -0.000001207 29 6 -0.000000268 0.000001402 -0.000000294 30 6 -0.000000156 0.000000547 -0.000000606 31 6 0.000000071 0.000001287 -0.000000462 32 1 0.000000170 -0.000001177 -0.000001813 33 1 0.000000187 -0.000001206 0.000001318 34 1 0.000000299 -0.000002112 0.000000824 35 1 -0.000000286 0.000001766 -0.000002220 36 1 -0.000000236 0.000001411 -0.000002547 37 1 -0.000000113 0.000000571 -0.000003645 38 1 -0.000000160 0.000001477 0.000001544 39 1 -0.000000392 0.000002773 0.000000565 40 1 0.000000170 -0.000001065 -0.000000313 41 1 -0.000000490 0.000003407 0.000000606 42 1 0.000000317 -0.000002384 0.000002923 43 1 0.000000496 -0.000003533 -0.000001801 44 1 -0.000000139 0.000001322 0.000005291 45 1 0.000000348 -0.000002479 -0.000001975 46 1 -0.000000203 0.000001422 -0.000000270 47 1 0.000000214 -0.000001448 -0.000001522 48 1 -0.000000349 0.000002477 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005291 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000098 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 53 DE= 8.64D-12 DEPred=-1.89D-11 R=-4.57D-01 Trust test=-4.57D-01 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00140 0.00218 0.00290 0.00522 0.00680 Eigenvalues --- 0.00854 0.00992 0.01182 0.01462 0.01503 Eigenvalues --- 0.01743 0.01850 0.01967 0.02098 0.02102 Eigenvalues --- 0.02153 0.02162 0.02188 0.02196 0.02206 Eigenvalues --- 0.02213 0.02216 0.02220 0.02243 0.02254 Eigenvalues --- 0.02270 0.02281 0.02288 0.02320 0.02487 Eigenvalues --- 0.02516 0.02726 0.02803 0.02959 0.03896 Eigenvalues --- 0.04929 0.05194 0.05342 0.05557 0.05620 Eigenvalues --- 0.05694 0.05937 0.06371 0.06492 0.06870 Eigenvalues --- 0.07750 0.08253 0.08403 0.09332 0.12456 Eigenvalues --- 0.14297 0.15122 0.15312 0.15888 0.15969 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16024 0.16079 0.16135 0.16337 0.17053 Eigenvalues --- 0.17491 0.19377 0.20532 0.21928 0.22059 Eigenvalues --- 0.22751 0.22881 0.23297 0.23910 0.24068 Eigenvalues --- 0.24201 0.24776 0.24845 0.24987 0.25198 Eigenvalues --- 0.25523 0.25828 0.25950 0.26503 0.27477 Eigenvalues --- 0.28479 0.29120 0.29651 0.30972 0.31929 Eigenvalues --- 0.32583 0.32883 0.33389 0.34513 0.34555 Eigenvalues --- 0.34617 0.34706 0.34885 0.35030 0.35299 Eigenvalues --- 0.35484 0.35493 0.35515 0.35593 0.35649 Eigenvalues --- 0.35725 0.35781 0.35982 0.36050 0.36186 Eigenvalues --- 0.36406 0.40121 0.41980 0.42186 0.42563 Eigenvalues --- 0.43088 0.43532 0.44391 0.45828 0.46317 Eigenvalues --- 0.46754 0.47070 0.47425 0.47800 0.47883 Eigenvalues --- 0.48434 0.48987 0.49422 0.50036 0.51944 Eigenvalues --- 0.52428 0.53537 0.54923 0.56409 0.60989 Eigenvalues --- 0.64489 0.65867 1.28067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.16623306D-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: 0.32351 0.67649 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 -0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 -0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 -0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 0.00000 -0.00000 0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 0.00000 -0.00000 2.84844 R21 2.06654 0.00000 -0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 -0.00000 0.00000 0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 0.00000 0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 -0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 0.00000 -0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 0.00000 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3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D116 0.00087 0.00000 0.00000 0.00000 0.00000 0.00088 D117 -0.00146 0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 -0.00000 0.00000 0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 -0.00000 -0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000370 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.095640D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708876 2.595367 2 9 0 -3.549895 -0.981849 1.771371 3 9 0 -6.992980 -0.952900 -1.393258 4 8 0 -0.814897 0.231189 -1.270374 5 7 0 -2.111724 2.017696 0.699419 6 7 0 1.553705 -1.055948 0.250853 7 7 0 -1.844001 2.724637 -0.423044 8 7 0 -3.651458 3.571107 0.626978 9 7 0 8.626130 1.001735 -1.667472 10 6 0 -1.512631 -0.224617 -0.138030 11 6 0 -0.879756 -1.584677 0.284826 12 6 0 -1.359973 0.815573 0.999480 13 6 0 -2.998400 -0.432620 -0.467548 14 6 0 -0.817423 -2.562695 -0.892871 15 6 0 0.487347 -1.413738 0.896258 16 6 0 -3.943221 -0.796306 0.490270 17 6 0 -3.470657 -0.255263 -1.767947 18 6 0 2.655983 -0.987365 1.076717 19 6 0 -5.286858 -0.977074 0.213092 20 6 0 -4.810293 -0.426570 -2.099263 21 6 0 -3.195477 2.528533 1.301658 22 6 0 2.413457 -1.305269 2.384419 23 6 0 -5.696584 -0.784508 -1.096935 24 6 0 3.950456 -0.574593 0.500787 25 6 0 -2.794222 3.643726 -0.420099 26 6 0 5.148907 -0.724005 1.209453 27 6 0 3.985161 -0.018144 -0.783504 28 6 0 6.353264 -0.318297 0.657498 29 6 0 5.184380 0.389040 -1.346539 30 6 0 6.374172 0.241662 -0.625165 31 6 0 7.619621 0.661825 -1.202070 32 1 0 -1.533293 -2.001975 1.055955 33 1 0 -0.304788 1.077923 1.097318 34 1 0 -1.724102 0.427701 1.949750 35 1 0 -0.155896 -2.177032 -1.669256 36 1 0 -1.812401 -2.713212 -1.318436 37 1 0 -0.436369 -3.529176 -0.554810 38 1 0 -1.006741 1.179321 -1.369383 39 1 0 -2.756421 0.018024 -2.534812 40 1 0 -5.984387 -1.255937 0.992400 41 1 0 -5.164708 -0.286491 -3.113103 42 1 0 -3.603683 2.118403 2.213969 43 1 0 3.097933 -1.312027 3.219590 44 1 0 -2.863464 4.390502 -1.197707 45 1 0 5.150335 -1.172011 2.196956 46 1 0 3.058044 0.092378 -1.333301 47 1 0 7.277080 -0.438632 1.211695 48 1 0 5.203446 0.821648 -2.340379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446697 0.000000 3 F 8.750544 4.676596 0.000000 4 O 4.602673 4.266602 6.291731 0.000000 5 N 5.071720 3.494951 6.085261 2.958624 0.000000 6 N 2.560236 5.325806 8.703997 3.095340 4.804568 7 N 5.961699 4.632879 6.401373 2.827421 1.353280 8 N 7.155689 4.695674 5.976100 4.775047 2.188404 9 N 9.349480 12.806867 15.743329 9.480740 11.042458 10 C 3.851528 2.893036 5.669234 1.405986 2.467428 11 C 2.835342 3.114941 6.370763 2.391699 3.829715 12 C 3.661865 2.936375 6.370515 2.406419 1.449229 13 C 5.012729 2.370349 4.133316 2.419268 2.855180 14 C 3.921932 4.130818 6.401510 2.819273 5.019022 15 C 1.745798 4.153514 7.836425 3.015945 4.309136 16 C 5.232018 1.352905 3.587928 3.733902 3.364035 17 C 6.248241 3.613997 3.610243 2.745409 3.619521 18 C 2.534929 6.244638 9.960144 4.363567 5.648343 19 C 6.539247 2.333515 2.343459 4.864052 4.391655 20 C 7.395917 4.108375 2.353634 4.133145 4.592312 21 C 5.938543 3.559358 5.814119 4.190502 1.340958 22 C 1.716104 6.003499 10.142784 5.112777 5.861620 23 C 7.494038 3.588090 1.340451 4.989247 4.891876 24 C 3.982462 7.618104 11.112575 5.147318 6.596169 25 C 7.097037 5.173928 6.301237 4.035604 2.088803 26 C 4.707763 8.720745 12.419820 6.529081 7.777778 27 C 4.968321 8.014561 11.034725 4.831125 6.596644 28 C 6.081623 9.987671 13.517787 7.443195 8.781494 29 C 6.286882 9.374873 12.251167 6.001836 7.750587 30 C 6.760761 10.282386 13.442385 7.217972 8.770362 31 C 8.192098 11.674806 14.702789 8.445780 10.007653 32 H 2.776648 2.370477 6.075145 3.303774 4.076696 33 H 3.337934 3.902272 7.420184 2.565762 2.075214 34 H 3.338713 2.313476 6.390840 3.351786 2.059529 35 H 4.386684 4.978514 6.951287 2.528421 5.199194 36 H 4.789369 3.945049 5.471992 3.109151 5.151973 37 H 3.829587 4.646938 7.094317 3.846512 5.928549 38 H 5.213287 4.582862 6.354683 0.972400 2.490743 39 H 6.454324 4.491387 4.493804 2.326748 3.856757 40 H 6.945960 2.570733 2.607768 5.835693 5.079372 41 H 8.348578 5.191265 2.597027 4.752315 5.400492 42 H 5.815971 3.132148 5.825147 4.845570 2.128366 43 H 2.453221 6.811753 11.101075 6.152360 6.676739 44 H 8.044329 6.176469 6.755968 4.637002 3.129602 45 H 4.442049 8.712708 12.664823 7.040975 8.071824 46 H 4.895415 7.379554 10.105409 3.875939 5.879227 47 H 6.783432 10.855032 14.514988 8.490549 9.718313 48 H 7.107692 9.837687 12.361185 6.141173 8.011406 6 7 8 9 10 6 N 0.000000 7 N 5.127511 0.000000 8 N 6.974584 2.255206 0.000000 9 N 7.611388 10.683663 12.751680 0.000000 10 C 3.200744 2.981466 4.423498 10.326549 0.000000 11 C 2.490471 4.472252 5.863574 10.043051 1.558557 12 C 3.542959 2.429482 3.603141 10.337773 1.548945 13 C 4.650409 3.361977 4.201702 11.773992 1.536019 14 C 3.033256 5.406522 6.925692 10.123530 2.553372 15 C 1.296797 4.929695 6.484666 8.868315 2.546306 16 C 5.508261 4.199750 4.379281 12.879340 2.574753 17 C 5.473652 3.651653 4.517682 12.162335 2.547829 18 C 1.379047 6.023131 7.795239 6.865111 4.408485 19 C 6.841122 5.095154 4.850957 14.178273 3.864487 20 C 6.813195 4.640980 4.975611 13.519022 3.842108 21 C 6.042138 2.199896 1.322903 12.284024 3.533342 22 C 2.313750 6.499842 7.978147 7.767715 4.790065 23 C 7.379492 5.254580 5.111340 14.444941 4.328791 24 C 2.457353 6.731576 8.659783 5.389627 5.511433 25 C 6.437513 1.321988 1.355175 11.788150 4.084864 26 C 3.735583 7.966113 9.809877 4.831765 6.814778 27 C 2.838822 6.452280 8.555123 4.833234 5.539403 28 C 4.872910 8.810345 10.734191 3.509115 7.906576 29 C 4.221545 7.463645 9.596475 3.510561 6.832790 30 C 5.068342 8.587455 10.637965 2.595271 7.915578 31 C 6.469703 9.717110 11.783317 1.159827 9.236666 32 H 3.327570 4.962342 5.977448 10.938611 2.141268 33 H 2.953626 2.718887 4.199688 9.349394 2.163696 34 H 3.978880 3.304609 3.917323 10.979122 2.197513 35 H 2.804707 5.331894 7.108638 9.339622 2.827951 36 H 4.066923 5.511164 6.830771 11.085377 2.770619 37 H 3.275110 6.411627 7.883364 10.192942 3.500308 38 H 3.765299 1.996136 4.086639 9.639119 1.934735 39 H 5.243142 3.552158 4.839670 11.457855 2.711172 40 H 7.577118 5.915339 5.373680 15.021292 4.726319 41 H 7.552837 5.227849 5.582042 13.926112 4.710898 42 H 6.366238 3.227668 2.152016 12.879474 3.923536 43 H 3.356132 7.347527 8.724729 7.732906 5.806322 44 H 7.160553 2.101074 2.149841 11.988127 4.924123 45 H 4.091030 8.424310 10.120946 5.633838 7.123540 46 H 2.468042 5.638032 7.807795 5.651742 4.735001 47 H 5.836207 9.791464 11.655592 3.490587 8.895312 48 H 4.853911 7.547454 9.735197 3.492850 7.144978 11 12 13 14 15 11 C 0.000000 12 C 2.550008 0.000000 13 C 2.526252 2.528755 0.000000 14 C 1.532115 3.909993 3.078113 0.000000 15 C 1.507330 2.897081 3.869495 2.494697 0.000000 16 C 3.169945 3.087170 1.393689 3.847574 4.491769 17 C 3.562862 3.641473 1.394819 3.623486 4.909771 18 C 3.672237 4.402779 5.887660 4.292492 2.217508 19 C 4.449367 4.387757 2.448824 4.869619 5.830852 20 C 4.740697 4.801024 2.438337 4.686302 6.165439 21 C 4.828562 2.528758 3.455049 6.032554 5.410088 22 C 3.915560 4.544756 6.179274 4.770779 2.436449 23 C 5.074580 5.075569 2.792874 5.197096 6.527615 24 C 4.939419 5.511979 7.017437 5.350467 3.585203 25 C 5.612334 3.474294 4.081732 6.530766 6.170853 26 C 6.159584 6.691780 8.323212 6.587689 4.722707 27 C 5.221377 5.696014 7.002981 5.436130 4.123589 28 C 7.352495 7.803630 9.419788 7.672008 5.972099 29 C 6.582602 6.965220 8.270770 6.703744 5.508381 30 C 7.535454 7.923752 9.398117 7.723673 6.301570 31 C 8.916112 9.246814 10.699519 9.037524 7.718826 32 H 1.093567 2.823439 2.632579 2.150535 2.110572 33 H 2.842564 1.091703 3.462093 4.180639 2.622266 34 H 2.744915 1.089057 2.864841 4.224338 3.064515 35 H 2.166401 4.186602 3.544982 1.090471 2.752861 36 H 2.171145 4.246146 2.707712 1.092585 3.447078 37 H 2.163945 4.705922 4.019984 1.092507 2.726524 38 H 3.223697 2.422519 2.716315 3.776982 3.753584 39 H 3.747116 3.882960 2.129605 3.621574 4.933986 40 H 5.163912 5.067189 3.424239 5.653263 6.474372 41 H 5.620678 5.709982 3.422457 5.386040 7.020784 42 H 4.985395 2.864713 3.750283 6.271234 5.563174 43 H 4.950676 5.415579 7.178692 5.814337 3.496194 44 H 6.468057 4.457379 4.879944 7.254389 7.021526 45 H 6.339442 6.911479 8.605124 6.862591 4.847029 46 H 4.575710 5.048144 6.140494 4.718330 3.721263 47 H 8.288937 8.730220 10.411790 8.629126 6.866644 48 H 7.048933 7.364318 8.505937 7.056906 6.141202 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627965 6.794395 0.000000 19 C 1.383786 2.782825 7.989660 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503145 4.153037 6.830207 4.224705 4.786077 22 C 6.652383 7.277874 1.367467 8.007323 8.547402 23 C 2.365087 2.384347 8.633150 1.386048 1.385025 24 C 7.896797 7.766726 1.475716 9.250553 9.139633 25 C 4.675773 4.180474 7.306996 5.288285 4.842669 26 C 9.120814 9.131348 2.510308 10.486275 10.498654 27 C 8.067669 7.524265 2.483249 9.374598 8.902698 28 C 10.308931 10.119099 3.780646 11.667215 11.499411 29 C 9.385734 8.689210 3.762904 10.674527 10.056107 30 C 10.429294 9.923383 4.269876 11.754471 11.300962 31 C 11.776650 11.142510 5.705295 13.086858 12.509689 32 H 2.753433 3.844321 4.310441 3.981216 4.814149 33 H 4.137564 4.473237 3.609987 5.461308 5.725487 34 H 2.924511 4.163911 4.685056 4.205068 5.162253 35 H 4.573159 3.832828 4.106378 5.595525 4.991235 36 H 3.389151 2.998898 5.355536 4.175117 3.850426 37 H 4.567141 4.625701 4.322653 5.534450 5.580565 38 H 3.998040 2.878847 4.908512 5.047144 4.192686 39 H 3.350037 1.083006 6.583925 3.865787 2.146102 40 H 2.151686 3.865191 8.644954 1.082420 3.409506 41 H 3.838781 2.163384 8.899946 3.399324 1.083099 42 H 3.403227 4.637633 7.079729 4.051983 5.151385 43 H 7.569215 8.314965 2.211929 8.913806 9.571534 44 H 5.560406 4.719850 8.034846 6.055911 5.273247 45 H 9.259951 9.533224 2.740587 10.625850 10.873237 46 H 7.289231 6.552382 2.671270 8.554089 7.922546 47 H 11.249157 11.154628 4.655519 12.615056 12.532644 48 H 9.710400 8.759422 4.630188 10.945414 10.094115 21 22 23 24 25 21 C 0.000000 22 C 6.879721 0.000000 23 C 4.794270 8.841028 0.000000 24 C 7.831676 2.538567 9.780703 0.000000 25 C 2.090242 7.712184 5.337702 8.008303 0.000000 26 C 8.956353 3.033331 11.088181 1.400292 9.210093 27 C 7.899053 3.763334 9.717085 1.400087 7.713714 28 C 9.984881 4.413439 12.185820 2.421514 10.026731 29 C 9.045020 4.946588 10.946912 2.421522 8.666565 30 C 10.025997 5.209400 12.123478 2.794358 9.781386 31 C 11.256980 6.620914 13.394933 4.229801 10.860540 32 H 4.832052 4.222210 4.842535 5.693605 5.970143 33 H 3.240696 3.837329 6.111861 4.603668 3.883706 34 H 2.645461 4.506831 5.150956 5.941776 4.135717 35 H 6.340956 4.877891 5.741593 4.913148 6.511710 36 H 6.021104 5.792350 4.342331 6.410443 6.494739 37 H 6.910499 4.659006 5.957932 5.393337 7.551697 38 H 3.707479 5.653492 5.091706 5.581000 3.188967 39 H 4.605859 7.257932 3.369882 7.385679 4.197518 40 H 4.711249 8.512575 2.161110 9.970307 6.014898 41 H 5.593957 9.417497 2.143793 9.809660 5.321473 42 H 1.080347 6.925067 4.875368 8.200746 3.149627 43 H 7.618095 1.079845 9.810922 2.943212 8.516120 44 H 3.134324 8.550984 5.900631 8.600381 1.080344 45 H 9.173231 2.746525 11.342641 2.161852 9.651749 46 H 7.210020 4.023723 8.801608 2.145956 6.906158 47 H 10.885156 5.077516 13.182008 3.404453 10.989063 48 H 9.312347 5.884856 11.087675 3.404658 8.695647 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805040 6.145937 8.074114 7.524364 8.389760 33 H 5.744764 4.810667 6.817076 6.047971 6.948006 34 H 7.008047 6.345482 8.214029 7.654680 8.499814 35 H 6.207994 4.753284 7.158061 5.933584 7.041448 36 H 7.668571 6.415705 8.736018 7.653737 8.731087 37 H 6.494376 5.650626 7.607795 6.897251 7.785091 38 H 6.940105 5.166843 7.779511 6.241398 7.477362 39 H 8.778630 6.965437 9.658691 8.037783 9.330835 40 H 11.148108 10.201855 12.377760 11.529004 12.553617 41 H 11.191362 9.445589 12.119493 10.520490 11.815859 42 H 9.257223 8.434467 10.368264 9.638358 10.542316 43 H 2.931368 4.299543 4.260164 5.300606 5.284869 44 H 9.805646 8.155451 10.514877 8.988972 10.142711 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156872 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261754 3.316128 0.000000 34 H 9.863769 2.595882 1.778730 0.000000 35 H 8.290720 3.058536 4.274439 4.726638 0.000000 36 H 10.018356 2.494292 4.741463 4.533671 1.776111 37 H 9.103978 2.475914 4.896141 4.856743 1.774527 38 H 8.643490 4.034869 2.566638 3.477957 3.475481 39 H 10.481075 4.297679 4.508465 4.620045 3.511436 40 H 13.912675 4.513629 6.141315 4.679870 6.473340 41 H 12.961112 5.788878 6.573286 6.162818 5.545001 42 H 11.821738 4.754474 3.634861 2.541871 6.739245 43 H 6.625167 5.158062 4.668449 5.281209 5.936030 44 H 11.126460 6.907395 4.773587 5.187332 7.119394 45 H 4.584071 6.830930 6.002480 7.062441 6.641818 46 H 4.598856 5.583479 4.264721 5.810317 3.948734 47 H 2.674809 8.949356 7.732900 9.072846 8.159108 48 H 2.675666 8.055532 6.498006 8.157900 6.177786 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975362 4.812359 0.000000 39 H 3.135346 4.678213 2.401711 0.000000 40 H 4.986891 6.192090 6.023741 4.948128 0.000000 41 H 4.510850 6.278300 4.741081 2.495395 4.297308 42 H 6.247486 7.042241 4.523980 5.261214 4.306524 43 H 6.831426 5.626113 6.641825 8.315987 9.351580 44 H 7.182065 8.308152 3.713296 4.573606 6.813149 45 H 7.950658 6.658807 7.493806 9.290995 11.200001 46 H 5.620747 5.092409 4.207758 5.937774 9.433578 47 H 9.705356 8.495252 8.826179 10.719888 13.288438 48 H 7.922229 7.343395 6.295808 8.002693 11.857124 41 42 43 44 45 41 H 0.000000 42 H 6.049630 0.000000 43 H 10.460687 7.595444 0.000000 44 H 5.553263 4.165320 9.357863 0.000000 45 H 11.635333 9.352001 2.297333 10.328903 0.000000 46 H 8.421692 7.814506 4.764742 7.318231 4.294074 47 H 13.172893 11.222030 4.718022 11.487226 2.455937 48 H 10.455798 9.999459 6.316567 8.894799 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479676 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833375 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6010484033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5589095170 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1992 882. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000394 -0.000002844 -0.000001827 2 9 0.000000293 -0.000001890 -0.000000455 3 9 -0.000000245 0.000001549 0.000000151 4 8 -0.000000286 0.000001388 0.000000357 5 7 0.000000254 -0.000000669 0.000002638 6 7 0.000000062 -0.000000210 -0.000001302 7 7 0.000000006 0.000000472 0.000003398 8 7 0.000000060 -0.000000512 0.000004561 9 7 -0.000000130 0.000001716 -0.000000216 10 6 0.000000017 0.000000131 0.000000094 11 6 0.000000022 -0.000000259 -0.000001361 12 6 0.000000115 -0.000001091 0.000001178 13 6 -0.000000077 0.000000467 0.000000162 14 6 -0.000000137 0.000000885 -0.000002541 15 6 0.000000089 -0.000001116 -0.000001562 16 6 0.000000077 -0.000000523 -0.000000164 17 6 -0.000000345 0.000001905 0.000000302 18 6 0.000000264 -0.000001214 -0.000001324 19 6 0.000000018 -0.000000205 -0.000000123 20 6 -0.000000279 0.000002310 0.000000374 21 6 0.000000178 -0.000001501 0.000003263 22 6 0.000000361 -0.000002637 -0.000001778 23 6 -0.000000164 0.000001205 0.000000171 24 6 -0.000000036 -0.000000597 -0.000001153 25 6 -0.000000034 0.000000346 0.000004424 26 6 0.000000175 -0.000001400 -0.000001458 27 6 -0.000000103 0.000000750 -0.000000522 28 6 0.000000172 -0.000000798 -0.000001195 29 6 -0.000000207 0.000001385 -0.000000335 30 6 -0.000000035 0.000000597 -0.000000668 31 6 -0.000000367 0.000001146 -0.000000296 32 1 0.000000136 -0.000001100 -0.000001827 33 1 0.000000175 -0.000001225 0.000001297 34 1 0.000000336 -0.000002143 0.000000852 35 1 -0.000000278 0.000001771 -0.000002228 36 1 -0.000000231 0.000001418 -0.000002540 37 1 -0.000000132 0.000000571 -0.000003621 38 1 -0.000000155 0.000001460 0.000001542 39 1 -0.000000340 0.000002763 0.000000571 40 1 0.000000148 -0.000001039 -0.000000311 41 1 -0.000000487 0.000003384 0.000000595 42 1 0.000000391 -0.000002384 0.000002959 43 1 0.000000478 -0.000003543 -0.000001781 44 1 -0.000000122 0.000001296 0.000005292 45 1 0.000000343 -0.000002412 -0.000001978 46 1 -0.000000180 0.000001376 -0.000000279 47 1 0.000000167 -0.000001408 -0.000001508 48 1 -0.000000360 0.000002429 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005292 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000034 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 54 DE= -1.82D-12 DEPred=-2.10D-11 R= 8.68D-02 Trust test= 8.68D-02 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00135 0.00288 0.00350 0.00434 0.00599 Eigenvalues --- 0.00819 0.01013 0.01203 0.01460 0.01504 Eigenvalues --- 0.01762 0.01860 0.01961 0.02078 0.02100 Eigenvalues --- 0.02151 0.02157 0.02170 0.02197 0.02206 Eigenvalues --- 0.02211 0.02216 0.02222 0.02244 0.02252 Eigenvalues --- 0.02267 0.02279 0.02287 0.02326 0.02471 Eigenvalues --- 0.02509 0.02669 0.02752 0.02945 0.03896 Eigenvalues --- 0.04955 0.05183 0.05311 0.05511 0.05619 Eigenvalues --- 0.05693 0.05903 0.06341 0.06477 0.06856 Eigenvalues --- 0.07765 0.08211 0.08337 0.09321 0.12397 Eigenvalues --- 0.14542 0.14833 0.15444 0.15931 0.15976 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16010 Eigenvalues --- 0.16024 0.16082 0.16138 0.16349 0.17067 Eigenvalues --- 0.17563 0.19468 0.19701 0.22000 0.22068 Eigenvalues --- 0.22749 0.22949 0.23356 0.24047 0.24067 Eigenvalues --- 0.24255 0.24794 0.24847 0.24997 0.25174 Eigenvalues --- 0.25506 0.25801 0.25897 0.26520 0.27390 Eigenvalues --- 0.28750 0.28900 0.29727 0.30969 0.31876 Eigenvalues --- 0.32563 0.32978 0.33155 0.34512 0.34560 Eigenvalues --- 0.34623 0.34713 0.34874 0.35053 0.35095 Eigenvalues --- 0.35483 0.35491 0.35509 0.35605 0.35649 Eigenvalues --- 0.35724 0.35757 0.35990 0.36046 0.36226 Eigenvalues --- 0.36310 0.39949 0.41954 0.42154 0.42591 Eigenvalues --- 0.43111 0.43542 0.44683 0.45942 0.46439 Eigenvalues --- 0.46772 0.47196 0.47514 0.47815 0.47884 Eigenvalues --- 0.48450 0.49273 0.49493 0.50114 0.51950 Eigenvalues --- 0.52387 0.53561 0.54908 0.56466 0.61033 Eigenvalues --- 0.64400 0.65562 1.27999 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.88623605D-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: 0.73321 0.26679 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 -0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 -0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 -0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 -0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 -0.00000 0.00000 0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 -0.00000 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-3.12354 -0.00000 0.00000 -0.00000 -0.00000 -3.12354 D61 1.05766 -0.00000 0.00000 -0.00000 -0.00000 1.05766 D62 -1.03085 0.00000 0.00000 -0.00000 -0.00000 -1.03085 D63 1.93034 -0.00000 -0.00000 -0.00001 -0.00001 1.93033 D64 -1.21997 -0.00000 -0.00000 -0.00001 -0.00001 -1.21998 D65 -2.17244 0.00000 -0.00000 -0.00000 -0.00001 -2.17245 D66 0.96044 0.00000 -0.00000 -0.00001 -0.00001 0.96043 D67 -0.10456 -0.00000 -0.00000 -0.00000 -0.00001 -0.10457 D68 3.02832 0.00000 -0.00000 -0.00001 -0.00001 3.02831 D69 -0.00322 -0.00000 0.00000 0.00000 0.00000 -0.00322 D70 3.13198 0.00000 -0.00000 0.00000 0.00000 3.13198 D71 -3.13983 -0.00000 0.00000 0.00000 0.00000 -3.13983 D72 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D73 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D74 0.01524 -0.00000 -0.00000 -0.00000 -0.00000 0.01524 D75 0.00273 0.00000 0.00000 -0.00000 -0.00000 0.00273 D76 -3.13122 -0.00000 -0.00000 -0.00000 -0.00000 -3.13122 D77 3.13833 0.00000 -0.00000 -0.00000 -0.00000 3.13833 D78 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D96 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 D97 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D101 -3.13027 -0.00000 -0.00000 -0.00000 -0.00000 -3.13027 D102 0.02490 -0.00000 -0.00000 -0.00000 -0.00000 0.02489 D103 0.00963 0.00000 -0.00000 -0.00000 -0.00000 0.00963 D104 -3.11839 -0.00000 -0.00000 -0.00000 -0.00000 -3.11839 D105 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D106 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D107 -0.00762 0.00000 0.00000 0.00000 0.00000 -0.00762 D108 3.13607 -0.00000 0.00000 0.00000 0.00000 3.13607 D109 -0.00514 -0.00000 0.00000 0.00000 0.00000 -0.00514 D110 -3.13997 -0.00000 -0.00000 0.00000 0.00000 -3.13997 D111 3.12308 0.00000 0.00000 0.00000 0.00000 3.12309 D112 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D113 0.00116 -0.00000 -0.00000 0.00000 -0.00000 0.00116 D114 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D115 3.14063 0.00000 -0.00000 0.00000 0.00000 3.14063 D116 0.00088 0.00000 -0.00000 -0.00000 -0.00000 0.00088 D117 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 -0.00000 0.00000 0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 -0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.374377D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758888 -1.708858 2.595374 2 9 0 -3.549903 -0.981882 1.771359 3 9 0 -6.992970 -0.952907 -1.393290 4 8 0 -0.814893 0.231209 -1.270355 5 7 0 -2.111738 2.017696 0.699443 6 7 0 1.553708 -1.055941 0.250856 7 7 0 -1.843994 2.724655 -0.423004 8 7 0 -3.651487 3.571091 0.626982 9 7 0 8.626136 1.001692 -1.667506 10 6 0 -1.512632 -0.224609 -0.138018 11 6 0 -0.879754 -1.584669 0.284833 12 6 0 -1.359988 0.815573 0.999502 13 6 0 -2.998398 -0.432616 -0.467548 14 6 0 -0.817419 -2.562684 -0.892866 15 6 0 0.487350 -1.413728 0.896264 16 6 0 -3.943223 -0.796322 0.490258 17 6 0 -3.470648 -0.255240 -1.767946 18 6 0 2.655987 -0.987356 1.076719 19 6 0 -5.286856 -0.977095 0.213070 20 6 0 -4.810281 -0.426550 -2.099273 21 6 0 -3.195514 2.528513 1.301660 22 6 0 2.413461 -1.305253 2.384422 23 6 0 -5.696576 -0.784510 -1.096956 24 6 0 3.950460 -0.574591 0.500783 25 6 0 -2.794224 3.643734 -0.420072 26 6 0 5.148908 -0.723965 1.209464 27 6 0 3.985169 -0.018190 -0.783529 28 6 0 6.353265 -0.318268 0.657501 29 6 0 5.184388 0.388983 -1.346570 30 6 0 6.374177 0.241642 -0.625184 31 6 0 7.619626 0.661793 -1.202097 32 1 0 -1.533289 -2.001970 1.055961 33 1 0 -0.304804 1.077925 1.097351 34 1 0 -1.724124 0.427692 1.949764 35 1 0 -0.155896 -2.177016 -1.669252 36 1 0 -1.812397 -2.713204 -1.318430 37 1 0 -0.436361 -3.529164 -0.554809 38 1 0 -1.006731 1.179344 -1.369352 39 1 0 -2.756410 0.018064 -2.534803 40 1 0 -5.984388 -1.255974 0.992370 41 1 0 -5.164692 -0.286456 -3.113113 42 1 0 -3.603738 2.118366 2.213955 43 1 0 3.097937 -1.312010 3.219594 44 1 0 -2.863453 4.390520 -1.197670 45 1 0 5.150333 -1.171930 2.196984 46 1 0 3.058055 0.092303 -1.333335 47 1 0 7.277078 -0.438572 1.211710 48 1 0 5.203457 0.821553 -2.340427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446703 0.000000 3 F 8.750554 4.676596 0.000000 4 O 4.602662 4.266602 6.291731 0.000000 5 N 5.071711 3.494966 6.085263 2.958622 0.000000 6 N 2.560236 5.325811 8.703995 3.095336 4.804578 7 N 5.961681 4.632901 6.401395 2.827424 1.353280 8 N 7.155685 4.695687 5.976082 4.775036 2.188404 9 N 9.349482 12.806884 15.743319 9.480738 11.042493 10 C 3.851523 2.893036 5.669235 1.405986 2.467428 11 C 2.835343 3.114933 6.370763 2.391699 3.829715 12 C 3.661856 2.936381 6.370515 2.406420 1.449229 13 C 5.012731 2.370349 4.133316 2.419268 2.855182 14 C 3.921936 4.130799 6.401502 2.819280 5.019023 15 C 1.745798 4.153516 7.836428 3.015939 4.309138 16 C 5.232024 1.352905 3.587928 3.733902 3.364044 17 C 6.248243 3.613997 3.610243 2.745408 3.619514 18 C 2.534929 6.244648 9.960145 4.363560 5.648352 19 C 6.539256 2.333515 2.343459 4.864052 4.391663 20 C 7.395923 4.108375 2.353634 4.133144 4.592307 21 C 5.938543 3.559365 5.814096 4.190492 1.340958 22 C 1.716103 6.003509 10.142790 5.112766 5.861618 23 C 7.494046 3.588090 1.340451 4.989246 4.891878 24 C 3.982462 7.618116 11.112573 5.147313 6.596185 25 C 7.097024 5.173948 6.301248 4.035599 2.088803 26 C 4.707764 8.720754 12.419820 6.529072 7.777776 27 C 4.968323 8.014578 11.034720 4.831128 6.596690 28 C 6.081624 9.987682 13.517784 7.443187 8.781501 29 C 6.286884 9.374892 12.251159 6.001839 7.750634 30 C 6.760763 10.282402 13.442378 7.217969 8.770391 31 C 8.192100 11.674823 14.702781 8.445778 10.007686 32 H 2.776649 2.370465 6.075152 3.303774 4.076693 33 H 3.337914 3.902276 7.420184 2.565765 2.075213 34 H 3.338713 2.313481 6.390837 3.351787 2.059529 35 H 4.386688 4.978497 6.951272 2.528427 5.199197 36 H 4.789372 3.945022 5.471981 3.109163 5.151974 37 H 3.829594 4.646918 7.094312 3.846517 5.928549 38 H 5.213269 4.582869 6.354693 0.972400 2.490741 39 H 6.454324 4.491387 4.493804 2.326747 3.856745 40 H 6.945970 2.570733 2.607769 5.835693 5.079384 41 H 8.348584 5.191265 2.597027 4.752314 5.400484 42 H 5.815979 3.132143 5.825102 4.845557 2.128366 43 H 2.453220 6.811765 11.101083 6.152349 6.676737 44 H 8.044312 6.176492 6.755989 4.636998 3.129602 45 H 4.442049 8.712714 12.664827 7.040963 8.071804 46 H 4.895417 7.379574 10.105403 3.875950 5.879293 47 H 6.783432 10.855040 14.514986 8.490538 9.718309 48 H 7.107694 9.837707 12.361174 6.141181 8.011470 6 7 8 9 10 6 N 0.000000 7 N 5.127512 0.000000 8 N 6.974594 2.255207 0.000000 9 N 7.611386 10.683679 12.751726 0.000000 10 C 3.200747 2.981472 4.423490 10.326556 0.000000 11 C 2.490471 4.472255 5.863568 10.043049 1.558558 12 C 3.542973 2.429482 3.603141 10.337806 1.548945 13 C 4.650409 3.361993 4.201689 11.773994 1.536019 14 C 3.033252 5.406531 6.925682 10.123516 2.553373 15 C 1.296797 4.929690 6.484667 8.868314 2.546306 16 C 5.508263 4.199772 4.379281 12.879347 2.574754 17 C 5.473650 3.651663 4.517653 12.162325 2.547829 18 C 1.379048 6.023124 7.795250 6.865111 4.408487 19 C 6.841123 5.095178 4.850954 14.178276 3.864487 20 C 6.813193 4.640995 4.975581 13.519009 3.842108 21 C 6.042153 2.199896 1.322903 12.284076 3.533333 22 C 2.313750 6.499825 7.978153 7.767718 4.790063 23 C 7.379491 5.254602 5.111322 14.444934 4.328791 24 C 2.457353 6.731575 8.659804 5.389628 5.511437 25 C 6.437515 1.321987 1.355175 11.788176 4.084863 26 C 3.735586 7.966091 9.809880 4.831766 6.814777 27 C 2.838817 6.452311 8.555174 4.833234 5.539415 28 C 4.872912 8.810330 10.734202 3.509115 7.906577 29 C 4.221541 7.463678 9.596531 3.510561 6.832801 30 C 5.068341 8.587465 10.638002 2.595271 7.915584 31 C 6.469702 9.717124 11.783358 1.159827 9.236672 32 H 3.327569 4.962344 5.977441 10.938609 2.141268 33 H 2.953643 2.718880 4.199692 9.349435 2.163696 34 H 3.978900 3.304609 3.917326 10.979162 2.197512 35 H 2.804704 5.331903 7.108628 9.339607 2.827951 36 H 4.066921 5.511179 6.830757 11.085363 2.770620 37 H 3.275103 6.411634 7.883355 10.192919 3.500308 38 H 3.765292 1.996139 4.086629 9.639117 1.934736 39 H 5.243139 3.552159 4.839633 11.457839 2.711172 40 H 7.577120 5.915366 5.373686 15.021298 4.726319 41 H 7.552833 5.227859 5.582005 13.926092 4.710897 42 H 6.366257 3.227667 2.152016 12.879538 3.923522 43 H 3.356132 7.347507 8.724737 7.732913 5.806320 44 H 7.160551 2.101074 2.149842 11.988142 4.924124 45 H 4.091037 8.424270 10.120929 5.633837 7.123536 46 H 2.468033 5.638091 7.807866 5.651741 4.735019 47 H 5.836210 9.791437 11.655592 3.490587 8.895311 48 H 4.853906 7.547508 9.735272 3.492850 7.144993 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532114 3.909994 3.078109 0.000000 15 C 1.507329 2.897084 3.869496 2.494696 0.000000 16 C 3.169942 3.087173 1.393689 3.847560 4.491771 17 C 3.562867 3.641469 1.394819 3.623491 4.909772 18 C 3.672238 4.402791 5.887662 4.292490 2.217508 19 C 4.449365 4.387759 2.448824 4.869605 5.830854 20 C 4.740701 4.801021 2.438337 4.686303 6.165441 21 C 4.828555 2.528758 3.455030 6.032542 5.410092 22 C 3.915560 4.544757 6.179275 4.770780 2.436449 23 C 5.074581 5.075569 2.792875 5.197088 6.527617 24 C 4.939419 5.511999 7.017439 5.350462 3.585203 25 C 5.612333 3.474294 4.081736 6.530766 6.170850 26 C 6.159587 6.691785 8.323211 6.587696 4.722710 27 C 5.221372 5.696056 7.002985 5.436107 4.123586 28 C 7.352497 7.803642 9.419788 7.672011 5.972101 29 C 6.582598 6.965263 8.270773 6.703721 5.508378 30 C 7.535453 7.923780 9.398118 7.723662 6.301569 31 C 8.916109 9.246845 10.699520 9.037511 7.718825 32 H 1.093567 2.823432 2.632583 2.150535 2.110573 33 H 2.842562 1.091703 3.462093 4.180643 2.622266 34 H 2.744914 1.089057 2.864839 4.224335 3.064524 35 H 2.166401 4.186606 3.544975 1.090471 2.752861 36 H 2.171145 4.246145 2.707707 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726522 38 H 3.223696 2.422517 2.716322 3.776989 3.753573 39 H 3.747124 3.882954 2.129605 3.621589 4.933987 40 H 5.163907 5.067192 3.424239 5.653245 6.474374 41 H 5.620684 5.709978 3.422457 5.386046 7.020785 42 H 4.985385 2.864713 3.750253 6.271214 5.563182 43 H 4.950675 5.415580 7.178693 5.814338 3.496194 44 H 6.468057 4.457379 4.879953 7.254392 7.021520 45 H 6.339450 6.911469 8.605122 6.862612 4.847035 46 H 4.575702 5.048203 6.140501 4.718291 3.721259 47 H 8.288941 8.730224 10.411788 8.629135 6.866646 48 H 7.048926 7.364372 8.505942 7.056872 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627971 6.794393 0.000000 19 C 1.383786 2.782825 7.989665 0.000000 20 C 2.755757 1.390590 8.133055 2.424285 0.000000 21 C 3.503137 4.153006 6.830226 4.224693 4.786044 22 C 6.652390 7.277873 1.367467 8.007330 8.547403 23 C 2.365087 2.384347 8.633152 1.386047 1.385025 24 C 7.896803 7.766722 1.475716 9.250557 9.139628 25 C 4.675788 4.180468 7.306994 5.288302 4.842666 26 C 9.120818 9.131343 2.510309 10.486279 10.498650 27 C 8.067677 7.524260 2.483249 9.374602 8.902690 28 C 10.308936 10.119093 3.780646 11.667218 11.499404 29 C 9.385742 8.689202 3.762904 10.674530 10.056096 30 C 10.429300 9.923375 4.269876 11.754475 11.300952 31 C 11.776656 11.142501 5.705296 13.086861 12.509677 32 H 2.753431 3.844331 4.310442 3.981218 4.814159 33 H 4.137566 4.473235 3.609999 5.461309 5.725485 34 H 2.924511 4.163907 4.685076 4.205067 5.162248 35 H 4.573144 3.832826 4.106377 5.595508 4.991228 36 H 3.389131 2.998908 5.355534 4.175097 3.850430 37 H 4.567129 4.625709 4.322648 5.534437 5.580570 38 H 3.998048 2.878853 4.908498 5.047154 4.192693 39 H 3.350037 1.083006 6.583920 3.865787 2.146102 40 H 2.151686 3.865191 8.644961 1.082420 3.409506 41 H 3.838781 2.163384 8.899942 3.399324 1.083099 42 H 3.403202 4.637591 7.079757 4.051950 5.151338 43 H 7.569223 8.314964 2.211930 8.913815 9.571536 44 H 5.560426 4.719850 8.034837 6.055936 5.273253 45 H 9.259954 9.533222 2.740589 10.625855 10.873236 46 H 7.289241 6.552377 2.671270 8.554094 7.922537 47 H 11.249161 11.154621 4.655520 12.615059 12.532637 48 H 9.710410 8.759414 4.630188 10.945417 10.094101 21 22 23 24 25 21 C 0.000000 22 C 6.879733 0.000000 23 C 4.794246 8.841033 0.000000 24 C 7.831704 2.538568 9.780702 0.000000 25 C 2.090242 7.712174 5.337712 8.008308 0.000000 26 C 8.956365 3.033330 11.088181 1.400292 9.210077 27 C 7.899108 3.763337 9.717081 1.400087 7.713751 28 C 9.984902 4.413440 12.185818 2.421515 10.026723 29 C 9.045079 4.946592 10.946907 2.421522 8.666605 30 C 10.026040 5.209403 12.123474 2.794359 9.781404 31 C 11.257028 6.620917 13.394927 4.229802 10.860562 32 H 4.832042 4.222210 4.842542 5.693605 5.970142 33 H 3.240702 3.837324 6.111861 4.603692 3.883704 34 H 2.645463 4.506843 5.150953 5.941803 4.135718 35 H 6.340946 4.877893 5.741579 4.913143 6.511709 36 H 6.021086 5.792350 4.342321 6.410439 6.494743 37 H 6.910488 4.659007 5.957928 5.393327 7.551697 38 H 3.707470 5.653473 5.091716 5.580989 3.188963 39 H 4.605824 7.257928 3.369882 7.385671 4.197499 40 H 4.711245 8.512585 2.161110 9.970313 6.014921 41 H 5.593920 9.417497 2.143793 9.809652 5.321465 42 H 1.080347 6.925092 4.875324 8.200785 3.149628 43 H 7.618110 1.079845 9.810928 2.943214 8.516109 44 H 3.134324 8.550967 5.900650 8.600377 1.080344 45 H 9.173224 2.746521 11.342644 2.161853 9.651714 46 H 7.210093 4.023728 8.801605 2.145956 6.906220 47 H 10.885167 5.077515 13.182007 3.404453 10.989042 48 H 9.312423 5.884860 11.087668 3.404658 8.695710 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805044 6.145933 8.074117 7.524361 8.389759 33 H 5.744767 4.810722 6.817089 6.048027 6.948041 34 H 7.008061 6.345528 8.214050 7.654728 8.499850 35 H 6.208003 4.753257 7.158065 5.933557 7.041437 36 H 7.668578 6.415684 8.736021 7.653715 8.731077 37 H 6.494384 5.650591 7.607797 6.897215 7.785073 38 H 6.940084 5.166850 7.779493 6.241406 7.477357 39 H 8.778621 6.965427 9.658680 8.037770 9.330822 40 H 11.148114 10.201862 12.377767 11.529011 12.553623 41 H 11.191355 9.445575 12.119483 10.520473 11.815844 42 H 9.257248 8.434529 10.368299 9.638426 10.542370 43 H 2.931365 4.299551 4.260165 5.300614 5.284874 44 H 9.805620 8.155481 10.514858 8.989005 10.142718 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261793 3.316119 0.000000 34 H 9.863807 2.595873 1.778730 0.000000 35 H 8.290706 3.058536 4.274448 4.726640 0.000000 36 H 10.018343 2.494291 4.741466 4.533665 1.776111 37 H 9.103957 2.475915 4.896142 4.856740 1.774527 38 H 8.643487 4.034869 2.566635 3.477955 3.475487 39 H 10.481060 4.297692 4.508461 4.620039 3.511443 40 H 13.912682 4.513628 6.141317 4.679870 6.473320 41 H 12.961094 5.788891 6.573284 6.162812 5.544997 42 H 11.821798 4.754458 3.634870 2.541874 6.739229 43 H 6.625173 5.158062 4.668442 5.281221 5.936032 44 H 11.126472 6.907396 4.773583 5.187333 7.119396 45 H 4.584070 6.830937 6.002463 7.062441 6.641840 46 H 4.598855 5.583472 4.264799 5.810376 3.948687 47 H 2.674809 8.949360 7.732902 9.072859 8.159119 48 H 2.675666 8.055526 6.498076 8.157957 6.177747 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975377 4.812364 0.000000 39 H 3.135371 4.678230 2.401713 0.000000 40 H 4.986865 6.192072 6.023751 4.948128 0.000000 41 H 4.510862 6.278311 4.741088 2.495395 4.297308 42 H 6.247456 7.042224 4.523969 5.261172 4.306499 43 H 6.831426 5.626113 6.641804 8.315982 9.351593 44 H 7.182075 8.308155 3.713293 4.573593 6.813180 45 H 7.950678 6.658834 7.493776 9.290990 11.200008 46 H 5.620712 5.092354 4.207783 5.937764 9.433586 47 H 9.705365 8.495262 8.826155 10.719877 13.288444 48 H 7.922197 7.343345 6.295827 8.002679 11.857131 41 42 43 44 45 41 H 0.000000 42 H 6.049578 0.000000 43 H 10.460687 7.595474 0.000000 44 H 5.553263 4.165320 9.357844 0.000000 45 H 11.635332 9.352010 2.297321 10.328858 0.000000 46 H 8.421677 7.814581 4.764751 7.318288 4.294074 47 H 13.172884 11.222057 4.718020 11.487193 2.455936 48 H 10.455776 9.999540 6.316576 8.894856 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833374 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6007243126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5585854111 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 -0.000002 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2129 1018. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2637 203. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000352 -0.000002850 -0.000001988 2 9 0.000000234 -0.000001898 -0.000000441 3 9 -0.000000261 0.000001535 0.000000161 4 8 -0.000000117 0.000001335 0.000000492 5 7 0.000000029 -0.000000692 0.000002533 6 7 0.000000080 -0.000000341 -0.000001253 7 7 0.000000094 0.000000374 0.000003198 8 7 0.000000186 -0.000000650 0.000004608 9 7 -0.000000293 0.000001694 -0.000000142 10 6 -0.000000035 0.000000022 0.000000147 11 6 -0.000000018 -0.000000199 -0.000001502 12 6 0.000000191 -0.000001093 0.000001162 13 6 -0.000000100 0.000000559 -0.000000076 14 6 -0.000000161 0.000000910 -0.000002593 15 6 0.000000173 -0.000001002 -0.000001361 16 6 0.000000064 -0.000000552 0.000000023 17 6 -0.000000199 0.000001923 0.000000449 18 6 0.000000016 -0.000001212 -0.000001448 19 6 0.000000056 -0.000000185 -0.000000111 20 6 -0.000000414 0.000002263 0.000000400 21 6 0.000000287 -0.000001387 0.000003314 22 6 0.000000425 -0.000002646 -0.000001600 23 6 -0.000000094 0.000001275 0.000000063 24 6 0.000000146 -0.000000623 -0.000001124 25 6 -0.000000119 0.000000348 0.000004616 26 6 0.000000257 -0.000001369 -0.000001498 27 6 -0.000000123 0.000000829 -0.000000650 28 6 0.000000022 -0.000000812 -0.000001225 29 6 -0.000000154 0.000001339 -0.000000220 30 6 -0.000000067 0.000000629 -0.000000695 31 6 -0.000000181 0.000001154 -0.000000372 32 1 0.000000180 -0.000001164 -0.000001829 33 1 0.000000173 -0.000001186 0.000001320 34 1 0.000000293 -0.000002095 0.000000827 35 1 -0.000000277 0.000001782 -0.000002213 36 1 -0.000000233 0.000001424 -0.000002542 37 1 -0.000000124 0.000000588 -0.000003644 38 1 -0.000000207 0.000001495 0.000001531 39 1 -0.000000419 0.000002693 0.000000539 40 1 0.000000142 -0.000001032 -0.000000318 41 1 -0.000000484 0.000003382 0.000000594 42 1 0.000000353 -0.000002298 0.000002948 43 1 0.000000504 -0.000003516 -0.000001797 44 1 -0.000000138 0.000001277 0.000005276 45 1 0.000000328 -0.000002470 -0.000001957 46 1 -0.000000197 0.000001392 -0.000000271 47 1 0.000000199 -0.000001423 -0.000001506 48 1 -0.000000369 0.000002475 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005276 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000042 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 55 DE= 4.41D-11 DEPred=-6.37D-12 R=-6.92D+00 Trust test=-6.92D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00138 0.00292 0.00365 0.00447 0.00596 Eigenvalues --- 0.00812 0.01000 0.01206 0.01461 0.01510 Eigenvalues --- 0.01753 0.01868 0.01946 0.02096 0.02100 Eigenvalues --- 0.02152 0.02161 0.02187 0.02200 0.02205 Eigenvalues --- 0.02212 0.02218 0.02221 0.02243 0.02250 Eigenvalues --- 0.02270 0.02278 0.02287 0.02325 0.02479 Eigenvalues --- 0.02514 0.02695 0.02755 0.02949 0.03905 Eigenvalues --- 0.04945 0.05146 0.05329 0.05531 0.05620 Eigenvalues --- 0.05694 0.05953 0.06344 0.06490 0.06963 Eigenvalues --- 0.07693 0.08253 0.08385 0.09306 0.12404 Eigenvalues --- 0.14473 0.15242 0.15367 0.15866 0.15969 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16023 0.16060 0.16139 0.16342 0.17087 Eigenvalues --- 0.17561 0.19417 0.20348 0.21974 0.22112 Eigenvalues --- 0.22682 0.23017 0.23325 0.24042 0.24100 Eigenvalues --- 0.24216 0.24789 0.24848 0.24987 0.25116 Eigenvalues --- 0.25259 0.25823 0.25901 0.26546 0.27402 Eigenvalues --- 0.28618 0.29061 0.29728 0.30538 0.31996 Eigenvalues --- 0.32345 0.32826 0.33124 0.34512 0.34559 Eigenvalues --- 0.34620 0.34711 0.34891 0.35038 0.35166 Eigenvalues --- 0.35474 0.35485 0.35493 0.35592 0.35643 Eigenvalues --- 0.35721 0.35784 0.35988 0.36053 0.36218 Eigenvalues --- 0.36235 0.39908 0.41962 0.42150 0.42587 Eigenvalues --- 0.43117 0.43537 0.44593 0.45862 0.46381 Eigenvalues --- 0.46772 0.47120 0.47389 0.47755 0.47867 Eigenvalues --- 0.48407 0.49138 0.49493 0.50014 0.51862 Eigenvalues --- 0.52419 0.53568 0.54921 0.56433 0.60929 Eigenvalues --- 0.64496 0.65593 1.27859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.51852416D-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= 1.37694267D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 -0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 0.00000 0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 -0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 -0.00000 0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 -0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 -0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 -0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 -0.00000 0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A15 1.94445 -0.00000 0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85630 0.00000 0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87472 -0.00000 0.00000 -0.00000 -0.00000 1.87472 A21 1.93250 0.00000 0.00000 -0.00000 -0.00000 1.93250 A22 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A23 1.87827 -0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A27 2.14558 -0.00000 0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 0.00000 0.00000 0.00000 0.00000 2.10632 A29 2.03128 0.00000 0.00000 0.00000 0.00000 2.03128 A30 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 -0.00000 0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 0.00000 0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11377 -0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18366 0.00000 0.00000 -0.00000 -0.00000 2.18366 A39 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A40 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 A41 2.15879 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13251 0.00000 0.00000 0.00000 0.00000 2.13251 A43 2.05890 0.00000 0.00000 0.00000 0.00000 2.05890 A44 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A45 2.00355 0.00000 0.00000 0.00000 0.00000 2.00355 A46 2.07296 0.00000 0.00000 0.00000 0.00000 2.07296 A47 2.20659 -0.00000 0.00000 -0.00000 -0.00000 2.20659 A48 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 A49 2.11199 -0.00000 0.00000 0.00000 0.00000 2.11199 A50 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A51 2.06676 -0.00000 0.00000 -0.00000 -0.00000 2.06676 A52 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A53 2.09606 0.00000 0.00000 0.00000 0.00000 2.09606 A54 1.92810 0.00000 0.00000 0.00000 0.00000 1.92810 A55 2.14125 0.00000 0.00000 0.00000 0.00000 2.14125 A56 2.21383 -0.00000 0.00000 -0.00000 -0.00000 2.21382 A57 1.92114 -0.00000 0.00000 -0.00000 -0.00000 1.92114 A58 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A59 2.25062 0.00000 0.00000 -0.00000 -0.00000 2.25062 A60 2.06846 -0.00000 0.00000 -0.00000 -0.00000 2.06846 A61 2.08445 0.00000 0.00000 0.00000 0.00000 2.08445 A62 2.13027 0.00000 0.00000 -0.00000 -0.00000 2.13027 A63 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A64 2.08392 0.00000 0.00000 -0.00000 -0.00000 2.08392 A65 2.07764 0.00000 0.00000 0.00000 0.00000 2.07764 A66 2.00330 0.00000 0.00000 0.00000 0.00000 2.00330 A67 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A68 2.15632 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10725 -0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A71 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A72 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A73 2.07690 0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A75 2.08884 0.00000 0.00000 -0.00000 -0.00000 2.08884 A76 2.09973 -0.00000 0.00000 0.00000 0.00000 2.09973 A77 2.09460 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0.00344 -0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.532156D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758885 -1.708877 2.595369 2 9 0 -3.549896 -0.981848 1.771370 3 9 0 -6.992978 -0.952903 -1.393261 4 8 0 -0.814896 0.231189 -1.270373 5 7 0 -2.111723 2.017697 0.699420 6 7 0 1.553705 -1.055947 0.250854 7 7 0 -1.843998 2.724638 -0.423044 8 7 0 -3.651460 3.571104 0.626974 9 7 0 8.626129 1.001734 -1.667475 10 6 0 -1.512631 -0.224616 -0.138029 11 6 0 -0.879757 -1.584676 0.284829 12 6 0 -1.359973 0.815574 0.999481 13 6 0 -2.998399 -0.432620 -0.467548 14 6 0 -0.817424 -2.562696 -0.892866 15 6 0 0.487347 -1.413738 0.896260 16 6 0 -3.943221 -0.796305 0.490269 17 6 0 -3.470655 -0.255262 -1.767947 18 6 0 2.655983 -0.987365 1.076718 19 6 0 -5.286857 -0.977074 0.213091 20 6 0 -4.810291 -0.426571 -2.099265 21 6 0 -3.195479 2.528532 1.301656 22 6 0 2.413458 -1.305269 2.384420 23 6 0 -5.696582 -0.784509 -1.096937 24 6 0 3.950455 -0.574592 0.500787 25 6 0 -2.794221 3.643724 -0.420101 26 6 0 5.148908 -0.724012 1.209450 27 6 0 3.985158 -0.018135 -0.783501 28 6 0 6.353264 -0.318304 0.657493 29 6 0 5.184377 0.389049 -1.346536 30 6 0 6.374170 0.241663 -0.625166 31 6 0 7.619619 0.661824 -1.202072 32 1 0 -1.533295 -2.001972 1.055958 33 1 0 -0.304787 1.077923 1.097318 34 1 0 -1.724101 0.427703 1.949751 35 1 0 -0.155897 -2.177035 -1.669252 36 1 0 -1.812402 -2.713214 -1.318432 37 1 0 -0.436372 -3.529177 -0.554803 38 1 0 -1.006740 1.179321 -1.369383 39 1 0 -2.756419 0.018024 -2.534812 40 1 0 -5.984387 -1.255937 0.992398 41 1 0 -5.164705 -0.286492 -3.113105 42 1 0 -3.603685 2.118401 2.213966 43 1 0 3.097934 -1.312026 3.219591 44 1 0 -2.863463 4.390500 -1.197710 45 1 0 5.150336 -1.172023 2.196949 46 1 0 3.058040 0.092392 -1.333294 47 1 0 7.277081 -0.438645 1.211687 48 1 0 5.203442 0.821663 -2.340374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446699 0.000000 3 F 8.750546 4.676596 0.000000 4 O 4.602673 4.266601 6.291731 0.000000 5 N 5.071722 3.494952 6.085264 2.958624 0.000000 6 N 2.560236 5.325805 8.703995 3.095338 4.804566 7 N 5.961700 4.632880 6.401377 2.827421 1.353280 8 N 7.155691 4.695672 5.976097 4.775045 2.188404 9 N 9.349480 12.806866 15.743326 9.480737 11.042455 10 C 3.851529 2.893035 5.669234 1.405986 2.467428 11 C 2.835342 3.114940 6.370761 2.391699 3.829715 12 C 3.661866 2.936376 6.370517 2.406419 1.449229 13 C 5.012731 2.370349 4.133316 2.419268 2.855181 14 C 3.921931 4.130816 6.401508 2.819275 5.019023 15 C 1.745798 4.153514 7.836425 3.015944 4.309136 16 C 5.232020 1.352905 3.587928 3.733902 3.364036 17 C 6.248242 3.613997 3.610243 2.745409 3.619522 18 C 2.534929 6.244638 9.960143 4.363566 5.648342 19 C 6.539249 2.333515 2.343459 4.864052 4.391657 20 C 7.395918 4.108375 2.353634 4.133145 4.592314 21 C 5.938545 3.559355 5.814118 4.190500 1.340958 22 C 1.716104 6.003501 10.142784 5.112776 5.861620 23 C 7.494040 3.588090 1.340451 4.989247 4.891878 24 C 3.982462 7.618104 11.112573 5.147316 6.596167 25 C 7.097039 5.173926 6.301237 4.035603 2.088803 26 C 4.707763 8.720747 12.419819 6.529080 7.777779 27 C 4.968321 8.014559 11.034722 4.831121 6.596637 28 C 6.081623 9.987672 13.517785 7.443193 8.781495 29 C 6.286882 9.374872 12.251163 6.001832 7.750580 30 C 6.760761 10.282386 13.442381 7.217968 8.770359 31 C 8.192098 11.674806 14.702786 8.445777 10.007651 32 H 2.776648 2.370475 6.075144 3.303774 4.076695 33 H 3.337935 3.902273 7.420185 2.565761 2.075214 34 H 3.338714 2.313478 6.390843 3.351786 2.059529 35 H 4.386683 4.978512 6.951285 2.528424 5.199196 36 H 4.789368 3.945046 5.471989 3.109153 5.151974 37 H 3.829584 4.646935 7.094314 3.846514 5.928549 38 H 5.213288 4.582862 6.354683 0.972400 2.490744 39 H 6.454324 4.491387 4.493804 2.326749 3.856758 40 H 6.945962 2.570734 2.607768 5.835693 5.079375 41 H 8.348579 5.191265 2.597027 4.752315 5.400494 42 H 5.815973 3.132144 5.825144 4.845568 2.128366 43 H 2.453221 6.811755 11.101076 6.152359 6.676738 44 H 8.044330 6.176467 6.755968 4.637001 3.129602 45 H 4.442049 8.712711 12.664822 7.040974 8.071828 46 H 4.895414 7.379550 10.105405 3.875933 5.879215 47 H 6.783432 10.855034 14.514986 8.490547 9.718316 48 H 7.107691 9.837684 12.361180 6.141168 8.011397 6 7 8 9 10 6 N 0.000000 7 N 5.127509 0.000000 8 N 6.974583 2.255207 0.000000 9 N 7.611387 10.683659 12.751680 0.000000 10 C 3.200743 2.981466 4.423496 10.326548 0.000000 11 C 2.490471 4.472252 5.863572 10.043051 1.558557 12 C 3.542958 2.429482 3.603141 10.337772 1.548945 13 C 4.650407 3.361978 4.201698 11.773990 1.536019 14 C 3.033256 5.406524 6.925690 10.123530 2.553372 15 C 1.296797 4.929695 6.484666 8.868315 2.546306 16 C 5.508260 4.199752 4.379278 12.879338 2.574754 17 C 5.473650 3.651655 4.517678 12.162332 2.547829 18 C 1.379047 6.023129 7.795239 6.865111 4.408484 19 C 6.841121 5.095156 4.850954 14.178271 3.864487 20 C 6.813194 4.640983 4.975607 13.519018 3.842108 21 C 6.042137 2.199896 1.322903 12.284024 3.533340 22 C 2.313750 6.499841 7.978149 7.767714 4.790066 23 C 7.379491 5.254583 5.111336 14.444938 4.328791 24 C 2.457353 6.731573 8.659783 5.389627 5.511432 25 C 6.437511 1.321988 1.355175 11.788148 4.084862 26 C 3.735582 7.966113 9.809881 4.831765 6.814778 27 C 2.838822 6.452272 8.555117 4.833234 5.539400 28 C 4.872909 8.810345 10.734195 3.509115 7.906576 29 C 4.221545 7.463637 9.596469 3.510561 6.832787 30 C 5.068342 8.587451 10.637965 2.595271 7.915577 31 C 6.469703 9.717106 11.783316 1.159827 9.236664 32 H 3.327570 4.962341 5.977444 10.938611 2.141267 33 H 2.953624 2.718886 4.199690 9.349393 2.163695 34 H 3.978879 3.304609 3.917324 10.979120 2.197513 35 H 2.804707 5.331897 7.108637 9.339622 2.827952 36 H 4.066923 5.511166 6.830768 11.085377 2.770619 37 H 3.275111 6.411628 7.883361 10.192944 3.500308 38 H 3.765298 1.996137 4.086638 9.639116 1.934735 39 H 5.243140 3.552160 4.839667 11.457851 2.711172 40 H 7.577118 5.915342 5.373678 15.021291 4.726319 41 H 7.552835 5.227852 5.582039 13.926108 4.710898 42 H 6.366236 3.227667 2.152016 12.879475 3.923534 43 H 3.356132 7.347526 8.724732 7.732906 5.806322 44 H 7.160551 2.101074 2.149842 11.988124 4.924121 45 H 4.091029 8.424313 10.120954 5.633837 7.123541 46 H 2.468043 5.638019 7.807783 5.651742 4.734996 47 H 5.836206 9.791466 11.655599 3.490586 8.895313 48 H 4.853912 7.547442 9.735187 3.492850 7.144974 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526252 2.528755 0.000000 14 C 1.532115 3.909994 3.078113 0.000000 15 C 1.507330 2.897081 3.869495 2.494696 0.000000 16 C 3.169944 3.087171 1.393689 3.847572 4.491769 17 C 3.562862 3.641474 1.394819 3.623486 4.909771 18 C 3.672237 4.402778 5.887660 4.292492 2.217508 19 C 4.449366 4.387758 2.448824 4.869617 5.830852 20 C 4.740697 4.801025 2.438337 4.686301 6.165439 21 C 4.828559 2.528758 3.455045 6.032551 5.410087 22 C 3.915560 4.544756 6.179274 4.770778 2.436449 23 C 5.074579 5.075571 2.792875 5.197094 6.527614 24 C 4.939419 5.511978 7.017436 5.350468 3.585203 25 C 5.612332 3.474294 4.081730 6.530765 6.170853 26 C 6.159583 6.691781 8.323211 6.587686 4.722707 27 C 5.221377 5.696009 7.002978 5.436134 4.123589 28 C 7.352494 7.803631 9.419788 7.672006 5.972099 29 C 6.582603 6.965215 8.270767 6.703747 5.508381 30 C 7.535454 7.923750 9.398115 7.723673 6.301569 31 C 8.916111 9.246813 10.699516 9.037524 7.718825 32 H 1.093567 2.823437 2.632578 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180639 2.622265 34 H 2.744914 1.089057 2.864843 4.224337 3.064514 35 H 2.166401 4.186603 3.544982 1.090471 2.752860 36 H 2.171145 4.246146 2.707712 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726523 38 H 3.223697 2.422520 2.716315 3.776984 3.753584 39 H 3.747117 3.882960 2.129605 3.621575 4.933986 40 H 5.163911 5.067191 3.424239 5.653260 6.474372 41 H 5.620678 5.709983 3.422457 5.386039 7.020783 42 H 4.985392 2.864712 3.750279 6.271230 5.563173 43 H 4.950676 5.415579 7.178692 5.814336 3.496194 44 H 6.468055 4.457379 4.879941 7.254388 7.021525 45 H 6.339441 6.911483 8.605124 6.862587 4.847029 46 H 4.575711 5.048135 6.140490 4.718336 3.721264 47 H 8.288936 8.730223 10.411790 8.629123 6.866643 48 H 7.048934 7.364311 8.505933 7.056911 6.141202 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627965 6.794394 0.000000 19 C 1.383786 2.782824 7.989660 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503143 4.153034 6.830207 4.224702 4.786074 22 C 6.652384 7.277874 1.367467 8.007323 8.547402 23 C 2.365087 2.384347 8.633150 1.386048 1.385025 24 C 7.896797 7.766724 1.475716 9.250551 9.139631 25 C 4.675771 4.180472 7.306995 5.288284 4.842667 26 C 9.120815 9.131346 2.510308 10.486275 10.498652 27 C 8.067667 7.524262 2.483249 9.374595 8.902695 28 C 10.308931 10.119097 3.780646 11.667215 11.499408 29 C 9.385732 8.689206 3.762904 10.674524 10.056103 30 C 10.429292 9.923380 4.269875 11.754469 11.300959 31 C 11.776648 11.142506 5.705295 13.086856 12.509685 32 H 2.753431 3.844321 4.310441 3.981215 4.814149 33 H 4.137565 4.473237 3.609986 5.461309 5.725487 34 H 2.924513 4.163913 4.685055 4.205071 5.162255 35 H 4.573158 3.832828 4.106377 5.595523 4.991234 36 H 3.389149 2.998898 5.355535 4.175114 3.850425 37 H 4.567139 4.625701 4.322653 5.534446 5.580564 38 H 3.998040 2.878847 4.908510 5.047144 4.192686 39 H 3.350037 1.083006 6.583923 3.865787 2.146102 40 H 2.151686 3.865191 8.644955 1.082420 3.409505 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403223 4.637629 7.079729 4.051980 5.151382 43 H 7.569216 8.314965 2.211929 8.913807 9.571534 44 H 5.560405 4.719848 8.034845 6.055911 5.273245 45 H 9.259952 9.533223 2.740587 10.625851 10.873235 46 H 7.289227 6.552378 2.671270 8.554085 7.922542 47 H 11.249158 11.154626 4.655519 12.615057 12.532642 48 H 9.710397 8.759418 4.630188 10.945410 10.094110 21 22 23 24 25 21 C 0.000000 22 C 6.879722 0.000000 23 C 4.794268 8.841028 0.000000 24 C 7.831676 2.538567 9.780702 0.000000 25 C 2.090241 7.712185 5.337701 8.008301 0.000000 26 C 8.956357 3.033332 11.088180 1.400292 9.210095 27 C 7.899047 3.763333 9.717082 1.400087 7.713706 28 C 9.984884 4.413440 12.185819 2.421514 10.026733 29 C 9.045014 4.946588 10.946908 2.421522 8.666557 30 C 10.025996 5.209400 12.123476 2.794358 9.781384 31 C 11.256980 6.620914 13.394930 4.229801 10.860538 32 H 4.832048 4.222210 4.842534 5.693605 5.970140 33 H 3.240697 3.837329 6.111862 4.603666 3.883707 34 H 2.645461 4.506830 5.150958 5.941774 4.135717 35 H 6.340955 4.877890 5.741591 4.913148 6.511711 36 H 6.021101 5.792349 4.342329 6.410444 6.494738 37 H 6.910496 4.659005 5.957930 5.393338 7.551696 38 H 3.707478 5.653492 5.091706 5.580997 3.188966 39 H 4.605856 7.257931 3.369882 7.385676 4.197516 40 H 4.711248 8.512577 2.161110 9.970306 6.014898 41 H 5.593955 9.417497 2.143793 9.809657 5.321472 42 H 1.080347 6.925069 4.875365 8.200746 3.149627 43 H 7.618097 1.079845 9.810923 2.943212 8.516121 44 H 3.134324 8.550984 5.900631 8.600378 1.080344 45 H 9.173238 2.746526 11.342641 2.161852 9.651755 46 H 7.210010 4.023722 8.801604 2.145956 6.906145 47 H 10.885162 5.077516 13.182007 3.404453 10.989068 48 H 9.312339 5.884855 11.087671 3.404658 8.695636 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454035 2.454727 1.435444 32 H 6.805040 6.145937 8.074114 7.524365 8.389760 33 H 5.744766 4.810661 6.817078 6.047966 6.948004 34 H 7.008049 6.345477 8.214030 7.654676 8.499812 35 H 6.207991 4.753287 7.158058 5.933587 7.041448 36 H 7.668569 6.415708 8.736016 7.653740 8.731087 37 H 6.494374 5.650632 7.607794 6.897256 7.785093 38 H 6.940105 5.166838 7.779510 6.241392 7.477359 39 H 8.778628 6.965433 9.658688 8.037779 9.330832 40 H 11.148108 10.201853 12.377761 11.529001 12.553616 41 H 11.191359 9.445585 12.119490 10.520486 11.815855 42 H 9.257227 8.434461 10.368268 9.638353 10.542315 43 H 2.931369 4.299542 4.260165 5.300605 5.284868 44 H 9.805648 8.155443 10.514878 8.988964 10.142707 45 H 1.084376 3.401791 2.132088 3.872259 3.385353 46 H 3.391724 1.083530 3.871745 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261752 3.316127 0.000000 34 H 9.863767 2.595880 1.778730 0.000000 35 H 8.290719 3.058536 4.274439 4.726638 0.000000 36 H 10.018355 2.494292 4.741463 4.533671 1.776111 37 H 9.103979 2.475914 4.896141 4.856741 1.774528 38 H 8.643487 4.034869 2.566638 3.477957 3.475483 39 H 10.481070 4.297680 4.508465 4.620046 3.511438 40 H 13.912674 4.513628 6.141317 4.679873 6.473338 41 H 12.961107 5.788878 6.573287 6.162820 5.545000 42 H 11.821738 4.754469 3.634862 2.541871 6.739243 43 H 6.625166 5.158062 4.668448 5.281209 5.936029 44 H 11.126457 6.907392 4.773587 5.187332 7.119395 45 H 4.584071 6.830930 6.002485 7.062444 6.641812 46 H 4.598856 5.583480 4.264711 5.810309 3.948742 47 H 2.674808 8.949356 7.732903 9.072848 8.159104 48 H 2.675666 8.055532 6.497998 8.157893 6.177791 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975364 4.812361 0.000000 39 H 3.135348 4.678214 2.401711 0.000000 40 H 4.986888 6.192086 6.023741 4.948128 0.000000 41 H 4.510850 6.278300 4.741081 2.495395 4.297308 42 H 6.247482 7.042237 4.523978 5.261211 4.306522 43 H 6.831426 5.626111 6.641825 8.315987 9.351582 44 H 7.182065 8.308152 3.713295 4.573604 6.813149 45 H 7.950654 6.658801 7.493807 9.290993 11.200003 46 H 5.620752 5.092419 4.207750 5.937770 9.433575 47 H 9.705353 8.495248 8.826179 10.719885 13.288439 48 H 7.922233 7.343403 6.295801 8.002689 11.857121 41 42 43 44 45 41 H 0.000000 42 H 6.049627 0.000000 43 H 10.460687 7.595446 0.000000 44 H 5.553262 4.165320 9.357863 0.000000 45 H 11.635331 9.352009 2.297336 10.328908 0.000000 46 H 8.421688 7.814496 4.764740 7.318218 4.294074 47 H 13.172890 11.222037 4.718024 11.487230 2.455938 48 H 10.455793 9.999451 6.316565 8.894787 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479676 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833375 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6012020118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5590631141 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 0.000002 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2715 42. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1511 417. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000355 -0.000002799 -0.000001838 2 9 0.000000288 -0.000001885 -0.000000397 3 9 -0.000000327 0.000001562 0.000000131 4 8 -0.000000313 0.000001336 0.000000342 5 7 0.000000036 -0.000000733 0.000002768 6 7 -0.000000086 -0.000000234 -0.000001214 7 7 -0.000000099 0.000000479 0.000003285 8 7 0.000000157 -0.000000709 0.000004415 9 7 -0.000000267 0.000001674 -0.000000170 10 6 0.000000060 0.000000174 0.000000161 11 6 0.000000076 -0.000000301 -0.000001387 12 6 0.000000199 -0.000001154 0.000001120 13 6 -0.000000106 0.000000442 0.000000170 14 6 -0.000000170 0.000000937 -0.000002540 15 6 0.000000172 -0.000001048 -0.000001626 16 6 0.000000202 -0.000000476 -0.000000192 17 6 -0.000000334 0.000001935 0.000000286 18 6 0.000000280 -0.000001192 -0.000001314 19 6 -0.000000165 -0.000000193 -0.000000268 20 6 -0.000000290 0.000002281 0.000000369 21 6 0.000000278 -0.000001461 0.000003345 22 6 0.000000378 -0.000002673 -0.000001729 23 6 -0.000000019 0.000001174 0.000000318 24 6 0.000000035 -0.000000632 -0.000001158 25 6 0.000000026 0.000000551 0.000004470 26 6 0.000000179 -0.000001371 -0.000001508 27 6 -0.000000131 0.000000763 -0.000000512 28 6 0.000000079 -0.000000780 -0.000001280 29 6 -0.000000141 0.000001354 -0.000000262 30 6 -0.000000057 0.000000589 -0.000000645 31 6 -0.000000174 0.000001207 -0.000000358 32 1 0.000000158 -0.000001166 -0.000001795 33 1 0.000000215 -0.000001207 0.000001324 34 1 0.000000297 -0.000002117 0.000000810 35 1 -0.000000291 0.000001763 -0.000002212 36 1 -0.000000248 0.000001411 -0.000002559 37 1 -0.000000121 0.000000560 -0.000003649 38 1 -0.000000131 0.000001485 0.000001546 39 1 -0.000000338 0.000002776 0.000000577 40 1 0.000000186 -0.000001041 -0.000000301 41 1 -0.000000490 0.000003394 0.000000600 42 1 0.000000342 -0.000002388 0.000002952 43 1 0.000000494 -0.000003549 -0.000001803 44 1 -0.000000144 0.000001301 0.000005293 45 1 0.000000335 -0.000002424 -0.000001937 46 1 -0.000000205 0.000001358 -0.000000299 47 1 0.000000178 -0.000001390 -0.000001487 48 1 -0.000000357 0.000002420 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005293 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000038 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 56 DE= -5.46D-12 DEPred=-1.53D-11 R= 3.56D-01 Trust test= 3.56D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00179 0.00291 0.00341 0.00444 0.00588 Eigenvalues --- 0.00819 0.00995 0.01210 0.01461 0.01507 Eigenvalues --- 0.01737 0.01855 0.01945 0.02090 0.02100 Eigenvalues --- 0.02152 0.02163 0.02184 0.02199 0.02205 Eigenvalues --- 0.02211 0.02216 0.02220 0.02243 0.02252 Eigenvalues --- 0.02269 0.02279 0.02287 0.02324 0.02484 Eigenvalues --- 0.02513 0.02671 0.02755 0.02943 0.03899 Eigenvalues --- 0.04953 0.05169 0.05332 0.05561 0.05620 Eigenvalues --- 0.05693 0.05918 0.06335 0.06487 0.06911 Eigenvalues --- 0.07717 0.08253 0.08354 0.09305 0.12418 Eigenvalues --- 0.14380 0.15056 0.15387 0.15895 0.15966 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16023 0.16073 0.16138 0.16345 0.17080 Eigenvalues --- 0.17559 0.19409 0.20016 0.21974 0.22097 Eigenvalues --- 0.22735 0.22952 0.23318 0.24033 0.24082 Eigenvalues --- 0.24202 0.24787 0.24848 0.24990 0.25153 Eigenvalues --- 0.25267 0.25831 0.25902 0.26542 0.27509 Eigenvalues --- 0.28593 0.29083 0.29686 0.30827 0.31957 Eigenvalues --- 0.32530 0.32880 0.33384 0.34513 0.34555 Eigenvalues --- 0.34617 0.34711 0.34887 0.35049 0.35118 Eigenvalues --- 0.35481 0.35488 0.35492 0.35611 0.35650 Eigenvalues --- 0.35735 0.35781 0.35988 0.36050 0.36229 Eigenvalues --- 0.36358 0.39972 0.41968 0.42140 0.42584 Eigenvalues --- 0.43036 0.43536 0.44529 0.45864 0.46449 Eigenvalues --- 0.46773 0.47067 0.47437 0.47786 0.47848 Eigenvalues --- 0.48386 0.49186 0.49462 0.50021 0.51966 Eigenvalues --- 0.52382 0.53546 0.54893 0.56372 0.61095 Eigenvalues --- 0.64410 0.65982 1.27936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-3.22137245D-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= 1.78699946D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 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0.00000 1.87569 A3 2.09721 0.00000 0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 -0.00000 0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 -0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 -0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87472 0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 0.00000 0.00000 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0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.154918D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708875 2.595366 2 9 0 -3.549900 -0.981869 1.771361 3 9 0 -6.992974 -0.952896 -1.393281 4 8 0 -0.814894 0.231206 -1.270363 5 7 0 -2.111731 2.017693 0.699444 6 7 0 1.553707 -1.055945 0.250852 7 7 0 -1.843999 2.724650 -0.423009 8 7 0 -3.651476 3.571093 0.627001 9 7 0 8.626133 1.001706 -1.667495 10 6 0 -1.512631 -0.224611 -0.138024 11 6 0 -0.879755 -1.584673 0.284824 12 6 0 -1.359979 0.815569 0.999496 13 6 0 -2.998398 -0.432614 -0.467549 14 6 0 -0.817421 -2.562685 -0.892878 15 6 0 0.487349 -1.413736 0.896256 16 6 0 -3.943222 -0.796313 0.490260 17 6 0 -3.470651 -0.255242 -1.767948 18 6 0 2.655984 -0.987362 1.076716 19 6 0 -5.286857 -0.977083 0.213076 20 6 0 -4.810285 -0.426550 -2.099272 21 6 0 -3.195496 2.528515 1.301674 22 6 0 2.413457 -1.305267 2.384418 23 6 0 -5.696579 -0.784503 -1.096950 24 6 0 3.950458 -0.574593 0.500784 25 6 0 -2.794227 3.643731 -0.420064 26 6 0 5.148902 -0.723939 1.209477 27 6 0 3.985171 -0.018215 -0.783538 28 6 0 6.353258 -0.318238 0.657517 29 6 0 5.184390 0.388961 -1.346578 30 6 0 6.374174 0.241648 -0.625178 31 6 0 7.619623 0.661803 -1.202089 32 1 0 -1.533292 -2.001974 1.055950 33 1 0 -0.304795 1.077920 1.097339 34 1 0 -1.724109 0.427688 1.949761 35 1 0 -0.155895 -2.177017 -1.669261 36 1 0 -1.812399 -2.713202 -1.318444 37 1 0 -0.436366 -3.529167 -0.554822 38 1 0 -1.006737 1.179340 -1.369362 39 1 0 -2.756413 0.018056 -2.534808 40 1 0 -5.984388 -1.255957 0.992378 41 1 0 -5.164697 -0.286460 -3.113111 42 1 0 -3.603709 2.118370 2.213975 43 1 0 3.097932 -1.312029 3.219590 44 1 0 -2.863464 4.390517 -1.197663 45 1 0 5.150324 -1.171884 2.197007 46 1 0 3.058061 0.092257 -1.333355 47 1 0 7.277068 -0.438520 1.211736 48 1 0 5.203463 0.821513 -2.340442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446700 0.000000 3 F 8.750548 4.676596 0.000000 4 O 4.602667 4.266601 6.291730 0.000000 5 N 5.071711 3.494955 6.085263 2.958624 0.000000 6 N 2.560235 5.325808 8.703995 3.095338 4.804572 7 N 5.961688 4.632886 6.401383 2.827424 1.353280 8 N 7.155682 4.695673 5.976088 4.775043 2.188404 9 N 9.349483 12.806876 15.743321 9.480738 11.042479 10 C 3.851525 2.893036 5.669234 1.405986 2.467428 11 C 2.835343 3.114938 6.370762 2.391700 3.829715 12 C 3.661857 2.936378 6.370516 2.406420 1.449229 13 C 5.012730 2.370349 4.133316 2.419268 2.855181 14 C 3.921934 4.130809 6.401506 2.819278 5.019023 15 C 1.745798 4.153516 7.836426 3.015942 4.309136 16 C 5.232020 1.352905 3.587928 3.733902 3.364038 17 C 6.248241 3.613997 3.610243 2.745408 3.619520 18 C 2.534929 6.244643 9.960144 4.363564 5.648345 19 C 6.539251 2.333515 2.343459 4.864051 4.391658 20 C 7.395919 4.108375 2.353634 4.133144 4.592312 21 C 5.938537 3.559354 5.814107 4.190497 1.340958 22 C 1.716103 6.003504 10.142786 5.112770 5.861615 23 C 7.494042 3.588090 1.340450 4.989246 4.891878 24 C 3.982463 7.618110 11.112573 5.147315 6.596176 25 C 7.097028 5.173931 6.301239 4.035603 2.088803 26 C 4.707764 8.720745 12.419819 6.529071 7.777754 27 C 4.968324 8.014576 11.034721 4.831132 6.596694 28 C 6.081624 9.987672 13.517783 7.443186 8.781479 29 C 6.286886 9.374888 12.251161 6.001842 7.750635 30 C 6.760764 10.282395 13.442379 7.217969 8.770379 31 C 8.192100 11.674815 14.702782 8.445778 10.007673 32 H 2.776649 2.370471 6.075147 3.303774 4.076692 33 H 3.337922 3.902275 7.420185 2.565762 2.075214 34 H 3.338706 2.313480 6.390843 3.351786 2.059529 35 H 4.386686 4.978507 6.951279 2.528426 5.199198 36 H 4.789371 3.945037 5.471986 3.109158 5.151974 37 H 3.829591 4.646928 7.094314 3.846516 5.928549 38 H 5.213278 4.582864 6.354686 0.972400 2.490744 39 H 6.454323 4.491387 4.493804 2.326747 3.856754 40 H 6.945965 2.570734 2.607768 5.835693 5.079377 41 H 8.348580 5.191265 2.597027 4.752314 5.400491 42 H 5.815968 3.132137 5.825125 4.845563 2.128366 43 H 2.453220 6.811758 11.101078 6.152354 6.676733 44 H 8.044318 6.176474 6.755974 4.637002 3.129602 45 H 4.442048 8.712702 12.664825 7.040962 8.071774 46 H 4.895419 7.379576 10.105406 3.875959 5.879312 47 H 6.783432 10.855028 14.514984 8.490536 9.718280 48 H 7.107695 9.837706 12.361177 6.141185 8.011480 6 7 8 9 10 6 N 0.000000 7 N 5.127513 0.000000 8 N 6.974589 2.255207 0.000000 9 N 7.611386 10.683677 12.751711 0.000000 10 C 3.200745 2.981469 4.423493 10.326552 0.000000 11 C 2.490471 4.472254 5.863569 10.043048 1.558557 12 C 3.542964 2.429482 3.603141 10.337791 1.548945 13 C 4.650408 3.361984 4.201693 11.773991 1.536019 14 C 3.033254 5.406529 6.925687 10.123518 2.553373 15 C 1.296797 4.929694 6.484666 8.868314 2.546306 16 C 5.508262 4.199759 4.379276 12.879343 2.574754 17 C 5.473650 3.651659 4.517668 12.162327 2.547829 18 C 1.379048 6.023127 7.795243 6.865112 4.408485 19 C 6.841122 5.095164 4.850950 14.178273 3.864487 20 C 6.813194 4.640988 4.975596 13.519012 3.842108 21 C 6.042144 2.199896 1.322903 12.284056 3.533336 22 C 2.313749 6.499831 7.978146 7.767719 4.790063 23 C 7.379491 5.254590 5.111328 14.444935 4.328791 24 C 2.457353 6.731577 8.659794 5.389628 5.511434 25 C 6.437515 1.321988 1.355175 11.788172 4.084863 26 C 3.735588 7.966080 9.809853 4.831765 6.814771 27 C 2.838814 6.452327 8.555182 4.833233 5.539415 28 C 4.872913 8.810320 10.734176 3.509115 7.906571 29 C 4.221539 7.463691 9.596536 3.510561 6.832801 30 C 5.068341 8.587465 10.637989 2.595271 7.915581 31 C 6.469702 9.717122 11.783345 1.159827 9.236668 32 H 3.327570 4.962342 5.977439 10.938609 2.141267 33 H 2.953633 2.718883 4.199691 9.349416 2.163696 34 H 3.978886 3.304609 3.917325 10.979142 2.197513 35 H 2.804705 5.331903 7.108635 9.339609 2.827952 36 H 4.066922 5.511174 6.830763 11.085365 2.770620 37 H 3.275107 6.411632 7.883358 10.192926 3.500308 38 H 3.765297 1.996141 4.086636 9.639119 1.934735 39 H 5.243139 3.552161 4.839654 11.457843 2.711172 40 H 7.577119 5.915350 5.373676 15.021295 4.726319 41 H 7.552834 5.227855 5.582024 13.926097 4.710897 42 H 6.366244 3.227667 2.152016 12.879511 3.923527 43 H 3.356132 7.347515 8.724729 7.732915 5.806319 44 H 7.160554 2.101074 2.149842 11.988145 4.924123 45 H 4.091042 8.424252 10.120891 5.633836 7.123530 46 H 2.468027 5.638121 7.807892 5.651741 4.735023 47 H 5.836212 9.791420 11.655556 3.490587 8.895303 48 H 4.853902 7.547530 9.735289 3.492850 7.144994 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526252 2.528755 0.000000 14 C 1.532115 3.909994 3.078111 0.000000 15 C 1.507329 2.897081 3.869496 2.494696 0.000000 16 C 3.169944 3.087172 1.393689 3.847567 4.491770 17 C 3.562864 3.641472 1.394819 3.623489 4.909771 18 C 3.672238 4.402782 5.887660 4.292492 2.217508 19 C 4.449366 4.387759 2.448824 4.869612 5.830853 20 C 4.740699 4.801024 2.438337 4.686302 6.165440 21 C 4.828556 2.528758 3.455038 6.032547 5.410088 22 C 3.915560 4.544752 6.179273 4.770780 2.436449 23 C 5.074580 5.075571 2.792875 5.197092 6.527615 24 C 4.939419 5.511987 7.017437 5.350464 3.585204 25 C 5.612332 3.474294 4.081732 6.530767 6.170852 26 C 6.159590 6.691764 8.323207 6.587707 4.722711 27 C 5.221369 5.696054 7.002986 5.436099 4.123585 28 C 7.352499 7.803621 9.419784 7.672021 5.972103 29 C 6.582595 6.965258 8.270774 6.703715 5.508377 30 C 7.535453 7.923767 9.398116 7.723664 6.301569 31 C 8.916109 9.246830 10.699518 9.037513 7.718825 32 H 1.093567 2.823434 2.632580 2.150535 2.110573 33 H 2.842563 1.091703 3.462093 4.180640 2.622265 34 H 2.744912 1.089057 2.864842 4.224335 3.064516 35 H 2.166401 4.186605 3.544980 1.090471 2.752860 36 H 2.171145 4.246146 2.707711 1.092585 3.447078 37 H 2.163945 4.705921 4.019983 1.092507 2.726522 38 H 3.223697 2.422519 2.716317 3.776987 3.753580 39 H 3.747120 3.882958 2.129605 3.621581 4.933986 40 H 5.163910 5.067192 3.424239 5.653254 6.474373 41 H 5.620680 5.709981 3.422457 5.386042 7.020784 42 H 4.985386 2.864712 3.750266 6.271221 5.563174 43 H 4.950675 5.415576 7.178691 5.814337 3.496194 44 H 6.468057 4.457379 4.879946 7.254392 7.021524 45 H 6.339456 6.911443 8.605118 6.862630 4.847039 46 H 4.575696 5.048212 6.140505 4.718272 3.721255 47 H 8.288944 8.730198 10.411784 8.629149 6.866648 48 H 7.048921 7.364373 8.505944 7.056860 6.141196 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627968 6.794393 0.000000 19 C 1.383786 2.782825 7.989662 0.000000 20 C 2.755757 1.390590 8.133055 2.424285 0.000000 21 C 3.503137 4.153023 6.830214 4.224695 4.786061 22 C 6.652386 7.277872 1.367467 8.007326 8.547401 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896800 7.766723 1.475716 9.250554 9.139629 25 C 4.675776 4.180471 7.306995 5.288288 4.842666 26 C 9.120812 9.131343 2.510309 10.486274 10.498650 27 C 8.067677 7.524263 2.483249 9.374602 8.902693 28 C 10.308930 10.119093 3.780647 11.667214 11.499405 29 C 9.385742 8.689205 3.762905 10.674530 10.056099 30 C 10.429297 9.923377 4.269877 11.754472 11.300954 31 C 11.776652 11.142502 5.705296 13.086858 12.509679 32 H 2.753431 3.844325 4.310442 3.981216 4.814153 33 H 4.137566 4.473236 3.609990 5.461310 5.725486 34 H 2.924514 4.163912 4.685061 4.205071 5.162254 35 H 4.573152 3.832828 4.106377 5.595517 4.991232 36 H 3.389141 2.998903 5.355536 4.175107 3.850428 37 H 4.567135 4.625705 4.322652 5.534443 5.580567 38 H 3.998043 2.878849 4.908505 5.047147 4.192688 39 H 3.350037 1.083006 6.583921 3.865787 2.146102 40 H 2.151686 3.865191 8.644958 1.082420 3.409506 41 H 3.838781 2.163384 8.899943 3.399324 1.083099 42 H 3.403210 4.637613 7.079738 4.051964 5.151363 43 H 7.569217 8.314963 2.211930 8.913809 9.571534 44 H 5.560411 4.719849 8.034842 6.055918 5.273248 45 H 9.259947 9.533221 2.740589 10.625849 10.873236 46 H 7.289245 6.552381 2.671270 8.554097 7.922541 47 H 11.249153 11.154621 4.655520 12.615053 12.532638 48 H 9.710411 8.759418 4.630188 10.945419 10.094105 21 22 23 24 25 21 C 0.000000 22 C 6.879722 0.000000 23 C 4.794257 8.841029 0.000000 24 C 7.831689 2.538569 9.780702 0.000000 25 C 2.090241 7.712177 5.337704 8.008307 0.000000 26 C 8.956335 3.033329 11.088179 1.400292 9.210061 27 C 7.899109 3.763340 9.717083 1.400087 7.713767 28 C 9.984871 4.413439 12.185817 2.421515 10.026707 29 C 9.045077 4.946595 10.946909 2.421522 8.666619 30 C 10.026022 5.209404 12.123474 2.794359 9.781401 31 C 11.257009 6.620918 13.394928 4.229802 10.860558 32 H 4.832042 4.222210 4.842538 5.693606 5.970140 33 H 3.240700 3.837323 6.111862 4.603678 3.883706 34 H 2.645462 4.506830 5.150958 5.941785 4.135717 35 H 6.340952 4.877892 5.741587 4.913145 6.511713 36 H 6.021094 5.792350 4.342326 6.410441 6.494742 37 H 6.910491 4.659008 5.957929 5.393332 7.551697 38 H 3.707476 5.653482 5.091710 5.580995 3.188967 39 H 4.605844 7.257928 3.369882 7.385673 4.197510 40 H 4.711243 8.512580 2.161110 9.970310 6.014904 41 H 5.593940 9.417495 2.143793 9.809654 5.321469 42 H 1.080347 6.925073 4.875346 8.200763 3.149627 43 H 7.618098 1.079845 9.810924 2.943216 8.516112 44 H 3.134324 8.550974 5.900637 8.600381 1.080344 45 H 9.173183 2.746517 11.342642 2.161853 9.651689 46 H 7.210111 4.023732 8.801608 2.145956 6.906253 47 H 10.885127 5.077513 13.182004 3.404453 10.989018 48 H 9.312431 5.884864 11.087671 3.404658 8.695735 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805047 6.145930 8.074119 7.524358 8.389760 33 H 5.744743 4.810719 6.817064 6.048019 6.948024 34 H 7.008034 6.345521 8.214022 7.654718 8.499830 35 H 6.208014 4.753247 7.158074 5.933549 7.041438 36 H 7.668589 6.415676 8.736030 7.653709 8.731079 37 H 6.494403 5.650583 7.607814 6.897210 7.785079 38 H 6.940084 5.166863 7.779492 6.241415 7.477360 39 H 8.778623 6.965431 9.658682 8.037774 9.330826 40 H 11.148108 10.201862 12.377761 11.529010 12.553620 41 H 11.191357 9.445579 12.119486 10.520477 11.815848 42 H 9.257210 8.434523 10.368260 9.638417 10.542345 43 H 2.931362 4.299556 4.260163 5.300619 5.284877 44 H 9.805610 8.155502 10.514848 8.989025 10.142722 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261774 3.316123 0.000000 34 H 9.863787 2.595875 1.778730 0.000000 35 H 8.290707 3.058536 4.274443 4.726638 0.000000 36 H 10.018345 2.494292 4.741464 4.533668 1.776111 37 H 9.103963 2.475914 4.896141 4.856739 1.774528 38 H 8.643489 4.034868 2.566636 3.477956 3.475486 39 H 10.481063 4.297685 4.508463 4.620044 3.511441 40 H 13.912678 4.513628 6.141318 4.679874 6.473331 41 H 12.961098 5.788883 6.573285 6.162818 5.544999 42 H 11.821771 4.754459 3.634866 2.541872 6.739236 43 H 6.625175 5.158062 4.668442 5.281208 5.936030 44 H 11.126475 6.907393 4.773585 5.187333 7.119399 45 H 4.584070 6.830944 6.002434 7.062407 6.641858 46 H 4.598855 5.583467 4.264809 5.810379 3.948664 47 H 2.674809 8.949363 7.732872 9.072827 8.159133 48 H 2.675666 8.055522 6.498075 8.157953 6.177732 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975370 4.812363 0.000000 39 H 3.135359 4.678221 2.401710 0.000000 40 H 4.986878 6.192080 6.023745 4.948128 0.000000 41 H 4.510855 6.278305 4.741083 2.495395 4.297308 42 H 6.247468 7.042228 4.523975 5.261195 4.306508 43 H 6.831426 5.626113 6.641815 8.315983 9.351586 44 H 7.182071 8.308155 3.713297 4.573601 6.813157 45 H 7.950696 6.658863 7.493773 9.290992 11.200001 46 H 5.620694 5.092332 4.207805 5.937769 9.433588 47 H 9.705379 8.495286 8.826152 10.719879 13.288436 48 H 7.922184 7.343332 6.295841 8.002684 11.857132 41 42 43 44 45 41 H 0.000000 42 H 6.049606 0.000000 43 H 10.460685 7.595452 0.000000 44 H 5.553263 4.165320 9.357852 0.000000 45 H 11.635334 9.351960 2.297310 10.328837 0.000000 46 H 8.421681 7.814593 4.764758 7.318326 4.294074 47 H 13.172887 11.222009 4.718016 11.487175 2.455935 48 H 10.455781 9.999542 6.316583 8.894888 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833374 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6009916526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5588527536 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3450 3027. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000324 -0.000002863 -0.000001987 2 9 0.000000241 -0.000001911 -0.000000423 3 9 -0.000000346 0.000001530 0.000000128 4 8 -0.000000135 0.000001353 0.000000433 5 7 -0.000000035 -0.000000713 0.000002616 6 7 0.000000105 -0.000000407 -0.000001209 7 7 0.000000054 0.000000440 0.000003236 8 7 0.000000218 -0.000000705 0.000004482 9 7 -0.000000317 0.000001675 -0.000000142 10 6 -0.000000032 0.000000073 0.000000195 11 6 0.000000069 -0.000000315 -0.000001470 12 6 0.000000181 -0.000001086 0.000001078 13 6 -0.000000138 0.000000519 -0.000000005 14 6 -0.000000193 0.000000940 -0.000002559 15 6 0.000000102 -0.000000924 -0.000001379 16 6 0.000000158 -0.000000521 -0.000000024 17 6 -0.000000252 0.000001948 0.000000379 18 6 0.000000115 -0.000001174 -0.000001405 19 6 -0.000000081 -0.000000192 -0.000000199 20 6 -0.000000397 0.000002263 0.000000392 21 6 0.000000325 -0.000001441 0.000003334 22 6 0.000000419 -0.000002588 -0.000001669 23 6 0.000000042 0.000001265 0.000000177 24 6 0.000000105 -0.000000637 -0.000001145 25 6 -0.000000075 0.000000431 0.000004582 26 6 0.000000216 -0.000001338 -0.000001523 27 6 -0.000000117 0.000000805 -0.000000586 28 6 0.000000023 -0.000000822 -0.000001253 29 6 -0.000000207 0.000001348 -0.000000212 30 6 -0.000000101 0.000000588 -0.000000647 31 6 -0.000000081 0.000001210 -0.000000410 32 1 0.000000196 -0.000001199 -0.000001817 33 1 0.000000181 -0.000001177 0.000001322 34 1 0.000000277 -0.000002105 0.000000835 35 1 -0.000000281 0.000001773 -0.000002216 36 1 -0.000000244 0.000001423 -0.000002550 37 1 -0.000000122 0.000000579 -0.000003653 38 1 -0.000000162 0.000001517 0.000001540 39 1 -0.000000408 0.000002701 0.000000562 40 1 0.000000170 -0.000001035 -0.000000299 41 1 -0.000000485 0.000003380 0.000000607 42 1 0.000000325 -0.000002314 0.000002974 43 1 0.000000520 -0.000003525 -0.000001809 44 1 -0.000000150 0.000001285 0.000005278 45 1 0.000000335 -0.000002508 -0.000001954 46 1 -0.000000186 0.000001407 -0.000000271 47 1 0.000000204 -0.000001437 -0.000001509 48 1 -0.000000362 0.000002483 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005278 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000044 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 57 DE= -4.14D-11 DEPred=-2.15D-11 R= 1.92D+00 Trust test= 1.92D+00 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00139 0.00292 0.00364 0.00432 0.00591 Eigenvalues --- 0.00809 0.01002 0.01201 0.01468 0.01511 Eigenvalues --- 0.01754 0.01859 0.01945 0.02093 0.02100 Eigenvalues --- 0.02152 0.02162 0.02184 0.02198 0.02206 Eigenvalues --- 0.02212 0.02217 0.02220 0.02244 0.02252 Eigenvalues --- 0.02269 0.02279 0.02287 0.02322 0.02481 Eigenvalues --- 0.02514 0.02664 0.02759 0.02956 0.03902 Eigenvalues --- 0.04955 0.05160 0.05339 0.05555 0.05621 Eigenvalues --- 0.05694 0.05953 0.06350 0.06487 0.06943 Eigenvalues --- 0.07735 0.08264 0.08378 0.09325 0.12419 Eigenvalues --- 0.14509 0.15246 0.15400 0.15899 0.15975 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16023 0.16078 0.16139 0.16337 0.17110 Eigenvalues --- 0.17556 0.19361 0.20433 0.21989 0.22110 Eigenvalues --- 0.22748 0.23031 0.23325 0.24059 0.24100 Eigenvalues --- 0.24213 0.24806 0.24841 0.24992 0.25169 Eigenvalues --- 0.25308 0.25844 0.25906 0.26545 0.27477 Eigenvalues --- 0.28626 0.29064 0.29697 0.30943 0.31984 Eigenvalues --- 0.32574 0.32958 0.33245 0.34513 0.34560 Eigenvalues --- 0.34620 0.34712 0.34883 0.35049 0.35191 Eigenvalues --- 0.35483 0.35491 0.35506 0.35610 0.35648 Eigenvalues --- 0.35729 0.35788 0.35993 0.36054 0.36234 Eigenvalues --- 0.36321 0.39975 0.41976 0.42150 0.42581 Eigenvalues --- 0.43197 0.43544 0.44613 0.45901 0.46421 Eigenvalues --- 0.46772 0.47095 0.47496 0.47803 0.47873 Eigenvalues --- 0.48437 0.49155 0.49465 0.50056 0.52006 Eigenvalues --- 0.52392 0.53568 0.54935 0.56408 0.61019 Eigenvalues --- 0.64400 0.65810 1.28010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.64305758D-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: 0.51033 0.48967 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 -0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 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3.13973 D98 -0.00241 -0.00000 -0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00193 -0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13912 -0.00000 -0.00000 0.00000 -0.00000 3.13912 D101 -3.13027 0.00000 0.00000 0.00000 0.00000 -3.13027 D102 0.02489 0.00000 0.00000 0.00000 0.00000 0.02489 D103 0.00963 -0.00000 0.00000 0.00000 0.00000 0.00963 D104 -3.11839 0.00000 0.00000 0.00000 0.00000 -3.11839 D105 3.13232 -0.00000 -0.00000 -0.00000 -0.00000 3.13232 D106 -0.00718 0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D107 -0.00762 -0.00000 -0.00000 -0.00000 -0.00000 -0.00762 D108 3.13607 0.00000 -0.00000 -0.00000 -0.00000 3.13607 D109 -0.00514 0.00000 -0.00000 0.00000 -0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 -0.00000 0.00000 -3.13997 D111 3.12309 -0.00000 -0.00000 0.00000 -0.00000 3.12309 D112 -0.01174 -0.00000 -0.00000 -0.00000 -0.00000 -0.01174 D113 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D115 3.14063 -0.00000 0.00000 -0.00000 0.00000 3.14063 D116 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.698620D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758885 -1.708876 2.595367 2 9 0 -3.549898 -0.981862 1.771365 3 9 0 -6.992977 -0.952897 -1.393269 4 8 0 -0.814895 0.231195 -1.270368 5 7 0 -2.111726 2.017695 0.699431 6 7 0 1.553706 -1.055947 0.250853 7 7 0 -1.843996 2.724644 -0.423026 8 7 0 -3.651466 3.571099 0.626983 9 7 0 8.626130 1.001724 -1.667485 10 6 0 -1.512631 -0.224615 -0.138026 11 6 0 -0.879756 -1.584676 0.284827 12 6 0 -1.359977 0.815571 0.999488 13 6 0 -2.998399 -0.432618 -0.467548 14 6 0 -0.817423 -2.562692 -0.892871 15 6 0 0.487348 -1.413738 0.896259 16 6 0 -3.943222 -0.796311 0.490265 17 6 0 -3.470654 -0.255251 -1.767947 18 6 0 2.655984 -0.987364 1.076717 19 6 0 -5.286857 -0.977079 0.213084 20 6 0 -4.810289 -0.426558 -2.099267 21 6 0 -3.195488 2.528523 1.301662 22 6 0 2.413458 -1.305269 2.384418 23 6 0 -5.696581 -0.784504 -1.096942 24 6 0 3.950457 -0.574592 0.500785 25 6 0 -2.794220 3.643729 -0.420085 26 6 0 5.148905 -0.723975 1.209463 27 6 0 3.985165 -0.018175 -0.783519 28 6 0 6.353261 -0.318270 0.657505 29 6 0 5.184383 0.389006 -1.346557 30 6 0 6.374172 0.241657 -0.625172 31 6 0 7.619621 0.661816 -1.202080 32 1 0 -1.533293 -2.001975 1.055955 33 1 0 -0.304792 1.077920 1.097330 34 1 0 -1.724108 0.427695 1.949755 35 1 0 -0.155896 -2.177028 -1.669256 36 1 0 -1.812401 -2.713209 -1.318437 37 1 0 -0.436370 -3.529174 -0.554812 38 1 0 -1.006736 1.179330 -1.369371 39 1 0 -2.756417 0.018042 -2.534809 40 1 0 -5.984388 -1.255948 0.992388 41 1 0 -5.164703 -0.286472 -3.113107 42 1 0 -3.603701 2.118386 2.213966 43 1 0 3.097934 -1.312028 3.219590 44 1 0 -2.863456 4.390510 -1.197688 45 1 0 5.150331 -1.171954 2.196978 46 1 0 3.058050 0.092325 -1.333324 47 1 0 7.277074 -0.438582 1.211712 48 1 0 5.203452 0.821589 -2.340408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446699 0.000000 3 F 8.750548 4.676596 0.000000 4 O 4.602670 4.266601 6.291731 0.000000 5 N 5.071717 3.494957 6.085262 2.958624 0.000000 6 N 2.560235 5.325806 8.703996 3.095338 4.804569 7 N 5.961693 4.632887 6.401382 2.827423 1.353280 8 N 7.155688 4.695678 5.976090 4.775043 2.188404 9 N 9.349481 12.806871 15.743323 9.480737 11.042465 10 C 3.851527 2.893036 5.669234 1.405986 2.467428 11 C 2.835342 3.114938 6.370763 2.391699 3.829715 12 C 3.661862 2.936378 6.370515 2.406420 1.449229 13 C 5.012731 2.370349 4.133316 2.419268 2.855181 14 C 3.921933 4.130811 6.401508 2.819276 5.019023 15 C 1.745798 4.153514 7.836426 3.015943 4.309136 16 C 5.232020 1.352905 3.587928 3.733902 3.364038 17 C 6.248242 3.613997 3.610243 2.745409 3.619519 18 C 2.534929 6.244640 9.960144 4.363565 5.648343 19 C 6.539250 2.333515 2.343459 4.864052 4.391658 20 C 7.395920 4.108375 2.353634 4.133144 4.592310 21 C 5.938543 3.559359 5.814109 4.190498 1.340958 22 C 1.716104 6.003502 10.142786 5.112773 5.861618 23 C 7.494041 3.588090 1.340451 4.989246 4.891877 24 C 3.982462 7.618107 11.112574 5.147315 6.596171 25 C 7.097033 5.173934 6.301239 4.035603 2.088803 26 C 4.707763 8.720746 12.419820 6.529075 7.777767 27 C 4.968323 8.014568 11.034722 4.831126 6.596665 28 C 6.081623 9.987672 13.517785 7.443190 8.781486 29 C 6.286884 9.374880 12.251162 6.001837 7.750606 30 C 6.760762 10.282390 13.442381 7.217969 8.770368 31 C 8.192099 11.674810 14.702784 8.445777 10.007660 32 H 2.776648 2.370471 6.075148 3.303774 4.076694 33 H 3.337928 3.902274 7.420184 2.565763 2.075214 34 H 3.338713 2.313479 6.390840 3.351786 2.059529 35 H 4.386684 4.978508 6.951283 2.528425 5.199197 36 H 4.789369 3.945039 5.471989 3.109155 5.151973 37 H 3.829588 4.646929 7.094315 3.846515 5.928549 38 H 5.213281 4.582865 6.354687 0.972400 2.490743 39 H 6.454324 4.491387 4.493804 2.326747 3.856753 40 H 6.945963 2.570733 2.607769 5.835693 5.079377 41 H 8.348581 5.191265 2.597027 4.752314 5.400489 42 H 5.815974 3.132144 5.825128 4.845565 2.128366 43 H 2.453221 6.811756 11.101078 6.152357 6.676737 44 H 8.044323 6.176477 6.755974 4.637001 3.129602 45 H 4.442049 8.712706 12.664825 7.040968 8.071801 46 H 4.895417 7.379563 10.105406 3.875946 5.879263 47 H 6.783432 10.855031 14.514986 8.490541 9.718297 48 H 7.107693 9.837695 12.361179 6.141177 8.011436 6 7 8 9 10 6 N 0.000000 7 N 5.127509 0.000000 8 N 6.974585 2.255207 0.000000 9 N 7.611387 10.683663 12.751691 0.000000 10 C 3.200744 2.981468 4.423494 10.326550 0.000000 11 C 2.490471 4.472253 5.863571 10.043050 1.558557 12 C 3.542961 2.429482 3.603141 10.337781 1.548945 13 C 4.650408 3.361983 4.201696 11.773991 1.536020 14 C 3.033256 5.406526 6.925688 10.123526 2.553372 15 C 1.296797 4.929693 6.484666 8.868314 2.546306 16 C 5.508261 4.199759 4.379280 12.879340 2.574754 17 C 5.473651 3.651657 4.517670 12.162329 2.547829 18 C 1.379048 6.023126 7.795240 6.865111 4.408485 19 C 6.841122 5.095163 4.850953 14.178272 3.864487 20 C 6.813195 4.640986 4.975598 13.519015 3.842108 21 C 6.042141 2.199896 1.322903 12.284038 3.533338 22 C 2.313750 6.499835 7.978148 7.767717 4.790064 23 C 7.379491 5.254588 5.111331 14.444936 4.328791 24 C 2.457353 6.731572 8.659787 5.389628 5.511433 25 C 6.437512 1.321988 1.355175 11.788154 4.084863 26 C 3.735585 7.966094 9.809866 4.831765 6.814774 27 C 2.838818 6.452296 8.555147 4.833233 5.539408 28 C 4.872911 8.810329 10.734183 3.509115 7.906573 29 C 4.221543 7.463660 9.596500 3.510561 6.832794 30 C 5.068342 8.587454 10.637974 2.595271 7.915579 31 C 6.469702 9.717109 11.783327 1.159827 9.236666 32 H 3.327570 4.962343 5.977443 10.938610 2.141268 33 H 2.953629 2.718884 4.199690 9.349404 2.163696 34 H 3.978884 3.304609 3.917324 10.979132 2.197513 35 H 2.804707 5.331900 7.108635 9.339617 2.827952 36 H 4.066923 5.511170 6.830765 11.085373 2.770619 37 H 3.275111 6.411631 7.883360 10.192938 3.500308 38 H 3.765295 1.996138 4.086636 9.639114 1.934735 39 H 5.243140 3.552159 4.839655 11.457847 2.711172 40 H 7.577119 5.915349 5.373680 15.021292 4.726319 41 H 7.552836 5.227853 5.582026 13.926103 4.710898 42 H 6.366242 3.227668 2.152016 12.879493 3.923530 43 H 3.356132 7.347519 8.724732 7.732910 5.806321 44 H 7.160550 2.101074 2.149841 11.988126 4.924123 45 H 4.091035 8.424280 10.120922 5.633837 7.123535 46 H 2.468035 5.638067 7.807835 5.651741 4.735010 47 H 5.836209 9.791439 11.655576 3.490587 8.895308 48 H 4.853907 7.547482 9.735234 3.492850 7.144984 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078112 0.000000 15 C 1.507329 2.897081 3.869496 2.494696 0.000000 16 C 3.169944 3.087171 1.393689 3.847568 4.491770 17 C 3.562864 3.641472 1.394819 3.623489 4.909772 18 C 3.672237 4.402780 5.887660 4.292493 2.217508 19 C 4.449366 4.387758 2.448824 4.869614 5.830853 20 C 4.740699 4.801023 2.438337 4.686303 6.165440 21 C 4.828558 2.528758 3.455041 6.032549 5.410088 22 C 3.915560 4.544755 6.179274 4.770779 2.436449 23 C 5.074580 5.075569 2.792874 5.197093 6.527616 24 C 4.939419 5.511983 7.017437 5.350467 3.585204 25 C 5.612333 3.474294 4.081733 6.530766 6.170852 26 C 6.159587 6.691773 8.323209 6.587697 4.722709 27 C 5.221374 5.696032 7.002982 5.436118 4.123587 28 C 7.352497 7.803626 9.419786 7.672015 5.972101 29 C 6.582599 6.965237 8.270770 6.703733 5.508379 30 C 7.535454 7.923759 9.398116 7.723670 6.301570 31 C 8.916110 9.246822 10.699517 9.037520 7.718825 32 H 1.093567 2.823435 2.632580 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180640 2.622265 34 H 2.744913 1.089057 2.864841 4.224336 3.064517 35 H 2.166401 4.186604 3.544981 1.090471 2.752860 36 H 2.171145 4.246145 2.707710 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726523 38 H 3.223697 2.422518 2.716318 3.776985 3.753580 39 H 3.747120 3.882957 2.129605 3.621581 4.933987 40 H 5.163910 5.067190 3.424239 5.653256 6.474373 41 H 5.620681 5.709981 3.422457 5.386044 7.020785 42 H 4.985390 2.864713 3.750270 6.271225 5.563176 43 H 4.950675 5.415579 7.178692 5.814337 3.496194 44 H 6.468057 4.457379 4.879946 7.254391 7.021523 45 H 6.339448 6.911464 8.605121 6.862609 4.847034 46 H 4.575704 5.048174 6.140498 4.718306 3.721260 47 H 8.288940 8.730211 10.411787 8.629137 6.866646 48 H 7.048928 7.364342 8.505939 7.056887 6.141199 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627966 6.794394 0.000000 19 C 1.383786 2.782825 7.989662 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503141 4.153024 6.830212 4.224698 4.786063 22 C 6.652385 7.277874 1.367467 8.007325 8.547402 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896798 7.766724 1.475716 9.250553 9.139630 25 C 4.675778 4.180471 7.306993 5.288290 4.842666 26 C 9.120814 9.131345 2.510309 10.486275 10.498652 27 C 8.067672 7.524263 2.483249 9.374599 8.902695 28 C 10.308930 10.119095 3.780646 11.667214 11.499407 29 C 9.385737 8.689206 3.762904 10.674527 10.056102 30 C 10.429295 9.923379 4.269876 11.754471 11.300957 31 C 11.776650 11.142504 5.705296 13.086857 12.509682 32 H 2.753432 3.844325 4.310441 3.981217 4.814153 33 H 4.137565 4.473236 3.609989 5.461308 5.725486 34 H 2.924512 4.163910 4.685060 4.205068 5.162252 35 H 4.573154 3.832830 4.106378 5.595519 4.991235 36 H 3.389143 2.998903 5.355536 4.175110 3.850428 37 H 4.567136 4.625705 4.322654 5.534444 5.580567 38 H 3.998044 2.878850 4.908505 5.047148 4.192689 39 H 3.350037 1.083006 6.583923 3.865787 2.146103 40 H 2.151686 3.865191 8.644956 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403216 4.637616 7.079736 4.051968 5.151366 43 H 7.569217 8.314965 2.211930 8.913809 9.571535 44 H 5.560413 4.719849 8.034841 6.055920 5.273248 45 H 9.259950 9.533223 2.740588 10.625850 10.873236 46 H 7.289236 6.552380 2.671270 8.554092 7.922542 47 H 11.249155 11.154624 4.655520 12.615055 12.532640 48 H 9.710404 8.759418 4.630188 10.945415 10.094108 21 22 23 24 25 21 C 0.000000 22 C 6.879724 0.000000 23 C 4.794259 8.841030 0.000000 24 C 7.831683 2.538568 9.780702 0.000000 25 C 2.090241 7.712180 5.337704 8.008301 0.000000 26 C 8.956347 3.033330 11.088180 1.400292 9.210075 27 C 7.899078 3.763337 9.717083 1.400087 7.713733 28 C 9.984878 4.413439 12.185818 2.421514 10.026716 29 C 9.045045 4.946591 10.946909 2.421522 8.666583 30 C 10.026008 5.209402 12.123475 2.794359 9.781388 31 C 11.256993 6.620916 13.394929 4.229802 10.860543 32 H 4.832047 4.222210 4.842538 5.693605 5.970142 33 H 3.240698 3.837326 6.111861 4.603673 3.883705 34 H 2.645462 4.506833 5.150955 5.941782 4.135717 35 H 6.340953 4.877891 5.741590 4.913147 6.511712 36 H 6.021096 5.792350 4.342328 6.410443 6.494741 37 H 6.910493 4.659007 5.957930 5.393337 7.551697 38 H 3.707476 5.653485 5.091710 5.580993 3.188966 39 H 4.605845 7.257931 3.369882 7.385675 4.197510 40 H 4.711246 8.512578 2.161110 9.970308 6.014905 41 H 5.593941 9.417497 2.143793 9.809656 5.321469 42 H 1.080347 6.925075 4.875349 8.200757 3.149627 43 H 7.618100 1.079845 9.810924 2.943214 8.516116 44 H 3.134324 8.550977 5.900637 8.600376 1.080344 45 H 9.173212 2.746521 11.342642 2.161853 9.651720 46 H 7.210059 4.023727 8.801607 2.145956 6.906195 47 H 10.885145 5.077514 13.182006 3.404453 10.989039 48 H 9.312383 5.884859 11.087672 3.404658 8.695680 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805043 6.145934 8.074116 7.524362 8.389760 33 H 5.744755 4.810691 6.817071 6.047993 6.948014 34 H 7.008044 6.345501 8.214028 7.654698 8.499823 35 H 6.208003 4.753269 7.158067 5.933570 7.041445 36 H 7.668579 6.415693 8.736024 7.653726 8.731084 37 H 6.494390 5.650610 7.607806 6.897236 7.785088 38 H 6.940091 5.166847 7.779497 6.241400 7.477356 39 H 8.778626 6.965432 9.658685 8.037777 9.330829 40 H 11.148108 10.201858 12.377761 11.529006 12.553618 41 H 11.191359 9.445583 12.119489 10.520482 11.815852 42 H 9.257221 8.434494 10.368266 9.638386 10.542332 43 H 2.931365 4.299549 4.260164 5.300612 5.284872 44 H 9.805624 8.155467 10.514858 8.988988 10.142708 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261764 3.316124 0.000000 34 H 9.863779 2.595877 1.778730 0.000000 35 H 8.290715 3.058536 4.274442 4.726638 0.000000 36 H 10.018352 2.494292 4.741463 4.533668 1.776111 37 H 9.103974 2.475914 4.896142 4.856741 1.774528 38 H 8.643485 4.034869 2.566636 3.477956 3.475485 39 H 10.481067 4.297684 4.508463 4.620043 3.511442 40 H 13.912676 4.513628 6.141316 4.679871 6.473333 41 H 12.961103 5.788883 6.573285 6.162816 5.545002 42 H 11.821756 4.754466 3.634865 2.541872 6.739239 43 H 6.625171 5.158062 4.668446 5.281212 5.936030 44 H 11.126458 6.907395 4.773586 5.187333 7.119397 45 H 4.584070 6.830936 6.002460 7.062428 6.641836 46 H 4.598855 5.583474 4.264761 5.810346 3.948705 47 H 2.674809 8.949359 7.732888 9.072840 8.159119 48 H 2.675666 8.055527 6.498037 8.157924 6.177764 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975367 4.812362 0.000000 39 H 3.135356 4.678220 2.401712 0.000000 40 H 4.986882 6.192082 6.023745 4.948128 0.000000 41 H 4.510856 6.278306 4.741084 2.495395 4.297308 42 H 6.247473 7.042232 4.523976 5.261197 4.306513 43 H 6.831426 5.626113 6.641817 8.315986 9.351584 44 H 7.182069 8.308154 3.713296 4.573601 6.813159 45 H 7.950675 6.658833 7.493787 9.290993 11.200002 46 H 5.620724 5.092378 4.207774 5.937770 9.433582 47 H 9.705367 8.495269 8.826162 10.719882 13.288437 48 H 7.922210 7.343370 6.295817 8.002686 11.857126 41 42 43 44 45 41 H 0.000000 42 H 6.049609 0.000000 43 H 10.460687 7.595454 0.000000 44 H 5.553262 4.165320 9.357855 0.000000 45 H 11.635334 9.351988 2.297323 10.328869 0.000000 46 H 8.421685 7.814545 4.764749 7.318267 4.294074 47 H 13.172889 11.222026 4.718019 11.487197 2.455936 48 H 10.455787 9.999496 6.316574 8.894830 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833374 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6010623342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5589234385 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2060 123. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000427 -0.000002857 -0.000001836 2 9 0.000000271 -0.000001908 -0.000000399 3 9 -0.000000240 0.000001544 0.000000150 4 8 -0.000000199 0.000001363 0.000000488 5 7 0.000000016 -0.000000753 0.000002730 6 7 -0.000000078 -0.000000324 -0.000001292 7 7 0.000000084 0.000000470 0.000003276 8 7 0.000000157 -0.000000744 0.000004592 9 7 -0.000000392 0.000001624 -0.000000103 10 6 -0.000000031 0.000000139 0.000000060 11 6 -0.000000012 -0.000000304 -0.000001473 12 6 0.000000189 -0.000001138 0.000001173 13 6 -0.000000105 0.000000496 0.000000142 14 6 -0.000000158 0.000000952 -0.000002536 15 6 0.000000262 -0.000000954 -0.000001576 16 6 0.000000091 -0.000000496 -0.000000234 17 6 -0.000000232 0.000001920 0.000000408 18 6 0.000000081 -0.000001213 -0.000001418 19 6 0.000000045 -0.000000207 -0.000000114 20 6 -0.000000326 0.000002297 0.000000360 21 6 0.000000225 -0.000001379 0.000003298 22 6 0.000000348 -0.000002651 -0.000001578 23 6 -0.000000188 0.000001206 0.000000194 24 6 0.000000162 -0.000000598 -0.000001112 25 6 -0.000000079 0.000000490 0.000004443 26 6 0.000000186 -0.000001355 -0.000001450 27 6 -0.000000168 0.000000741 -0.000000568 28 6 0.000000046 -0.000000847 -0.000001032 29 6 -0.000000316 0.000001350 -0.000000407 30 6 -0.000000257 0.000000525 -0.000000571 31 6 0.000000292 0.000001361 -0.000000590 32 1 0.000000151 -0.000001149 -0.000001818 33 1 0.000000185 -0.000001194 0.000001310 34 1 0.000000318 -0.000002099 0.000000822 35 1 -0.000000286 0.000001772 -0.000002216 36 1 -0.000000221 0.000001417 -0.000002541 37 1 -0.000000118 0.000000574 -0.000003641 38 1 -0.000000178 0.000001443 0.000001528 39 1 -0.000000397 0.000002739 0.000000548 40 1 0.000000150 -0.000001039 -0.000000325 41 1 -0.000000494 0.000003389 0.000000582 42 1 0.000000392 -0.000002360 0.000002897 43 1 0.000000491 -0.000003536 -0.000001809 44 1 -0.000000129 0.000001298 0.000005277 45 1 0.000000331 -0.000002383 -0.000001969 46 1 -0.000000197 0.000001328 -0.000000302 47 1 0.000000223 -0.000001350 -0.000001486 48 1 -0.000000327 0.000002401 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005277 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000076 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 58 DE= 4.14D-11 DEPred=-1.70D-11 R=-2.44D+00 Trust test=-2.44D+00 RLast= 7.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00204 0.00295 0.00313 0.00511 0.00597 Eigenvalues --- 0.00850 0.00997 0.01212 0.01485 0.01517 Eigenvalues --- 0.01742 0.01849 0.01945 0.02089 0.02100 Eigenvalues --- 0.02153 0.02164 0.02183 0.02201 0.02205 Eigenvalues --- 0.02209 0.02216 0.02220 0.02249 0.02260 Eigenvalues --- 0.02268 0.02280 0.02288 0.02326 0.02485 Eigenvalues --- 0.02513 0.02670 0.02752 0.02947 0.03898 Eigenvalues --- 0.04952 0.05173 0.05336 0.05575 0.05619 Eigenvalues --- 0.05690 0.05870 0.06317 0.06475 0.06882 Eigenvalues --- 0.07750 0.08243 0.08336 0.09315 0.12412 Eigenvalues --- 0.14306 0.14825 0.15348 0.15904 0.15964 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16023 0.16078 0.16142 0.16353 0.17076 Eigenvalues --- 0.17586 0.19390 0.19657 0.21971 0.22032 Eigenvalues --- 0.22742 0.22895 0.23310 0.23961 0.24076 Eigenvalues --- 0.24231 0.24773 0.24849 0.24984 0.25145 Eigenvalues --- 0.25281 0.25847 0.25901 0.26556 0.27493 Eigenvalues --- 0.28613 0.29049 0.29675 0.30741 0.31945 Eigenvalues --- 0.32560 0.32818 0.33327 0.34510 0.34546 Eigenvalues --- 0.34619 0.34708 0.34871 0.34985 0.35079 Eigenvalues --- 0.35478 0.35488 0.35496 0.35613 0.35644 Eigenvalues --- 0.35729 0.35785 0.35983 0.36049 0.36210 Eigenvalues --- 0.36391 0.40196 0.41968 0.42136 0.42592 Eigenvalues --- 0.43017 0.43526 0.44439 0.45864 0.46343 Eigenvalues --- 0.46749 0.46992 0.47461 0.47783 0.47831 Eigenvalues --- 0.48416 0.49043 0.49452 0.50030 0.51999 Eigenvalues --- 0.52366 0.53520 0.54858 0.56378 0.61070 Eigenvalues --- 0.64356 0.66008 1.27989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.51884792D-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: 0.34457 0.65543 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 -0.00000 0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 -0.00000 0.00000 2.55662 R4 2.53308 0.00000 -0.00000 0.00000 0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 0.00000 -0.00000 1.83757 R7 2.55733 0.00000 -0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 0.00000 2.60602 R12 2.49819 0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 -0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 0.00000 0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 0.00000 -0.00000 2.89528 R20 2.84844 0.00000 -0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 -0.00000 0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 -0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.62783 0.00000 -0.00000 0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 0.00000 0.00000 -0.00000 0.00000 2.61732 R37 2.04676 0.00000 0.00000 -0.00000 0.00000 2.04676 R38 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 -0.00000 0.00000 -0.00000 2.04061 R40 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 -0.00000 -0.00000 0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 -0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 -0.00000 0.00000 0.00000 2.04846 R49 2.64407 0.00000 -0.00000 0.00000 -0.00000 2.64407 R50 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 -0.00000 0.00000 0.00000 2.71260 A1 1.56136 -0.00000 -0.00000 0.00000 -0.00000 1.56136 A2 1.87569 0.00000 -0.00000 0.00000 0.00000 1.87569 A3 2.09721 0.00000 0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 0.00000 -0.00000 0.00000 0.00000 1.91070 A5 2.26821 -0.00000 -0.00000 0.00000 0.00000 2.26821 A6 1.95297 -0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 -0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 0.00000 -0.00000 0.00000 0.00000 1.79082 A9 1.87538 0.00000 0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 -0.00000 -0.00000 0.00000 0.00000 1.92960 A12 1.92490 -0.00000 -0.00000 0.00000 -0.00000 1.92490 A13 1.91008 0.00000 -0.00000 0.00000 0.00000 1.91008 A14 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 0.00000 0.00000 -0.00000 0.00000 1.94445 A16 1.95992 -0.00000 -0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 -0.00000 0.00000 -0.00000 1.85630 A18 1.92548 0.00000 -0.00000 0.00000 0.00000 1.92548 A19 1.89944 -0.00000 0.00000 -0.00000 0.00000 1.89944 A20 1.87472 0.00000 0.00000 -0.00000 0.00000 1.87472 A21 1.93250 0.00000 -0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 -0.00000 0.00000 -0.00000 0.00000 1.87827 A24 1.89912 -0.00000 -0.00000 0.00000 0.00000 1.89912 A25 1.94837 -0.00000 0.00000 -0.00000 0.00000 1.94837 A26 1.90769 0.00000 -0.00000 0.00000 -0.00000 1.90769 A27 2.14558 0.00000 0.00000 -0.00000 0.00000 2.14558 A28 2.10632 -0.00000 -0.00000 0.00000 0.00000 2.10632 A29 2.03128 -0.00000 -0.00000 0.00000 -0.00000 2.03128 A30 1.92431 -0.00000 0.00000 -0.00000 0.00000 1.92431 A31 1.92868 -0.00000 0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 0.00000 -0.00000 0.00000 0.00000 1.91882 A33 1.90060 -0.00000 -0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 -0.00000 0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 -0.00000 0.00000 0.00000 1.89261 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.091482D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708875 2.595366 2 9 0 -3.549899 -0.981871 1.771362 3 9 0 -6.992976 -0.952895 -1.393277 4 8 0 -0.814895 0.231202 -1.270364 5 7 0 -2.111730 2.017693 0.699439 6 7 0 1.553706 -1.055946 0.250851 7 7 0 -1.843998 2.724646 -0.423015 8 7 0 -3.651469 3.571098 0.626997 9 7 0 8.626132 1.001713 -1.667491 10 6 0 -1.512632 -0.224613 -0.138025 11 6 0 -0.879756 -1.584674 0.284824 12 6 0 -1.359979 0.815569 0.999494 13 6 0 -2.998399 -0.432617 -0.467549 14 6 0 -0.817422 -2.562688 -0.892877 15 6 0 0.487348 -1.413737 0.896257 16 6 0 -3.943222 -0.796315 0.490261 17 6 0 -3.470653 -0.255245 -1.767948 18 6 0 2.655984 -0.987363 1.076716 19 6 0 -5.286857 -0.977083 0.213078 20 6 0 -4.810287 -0.426551 -2.099270 21 6 0 -3.195492 2.528520 1.301672 22 6 0 2.413457 -1.305267 2.384418 23 6 0 -5.696580 -0.784503 -1.096948 24 6 0 3.950457 -0.574593 0.500784 25 6 0 -2.794223 3.643731 -0.420071 26 6 0 5.148902 -0.723948 1.209474 27 6 0 3.985170 -0.018205 -0.783533 28 6 0 6.353259 -0.318246 0.657514 29 6 0 5.184388 0.388973 -1.346572 30 6 0 6.374174 0.241651 -0.625176 31 6 0 7.619623 0.661808 -1.202085 32 1 0 -1.533292 -2.001976 1.055952 33 1 0 -0.304795 1.077919 1.097337 34 1 0 -1.724111 0.427689 1.949759 35 1 0 -0.155895 -2.177021 -1.669260 36 1 0 -1.812400 -2.713204 -1.318443 37 1 0 -0.436368 -3.529170 -0.554820 38 1 0 -1.006735 1.179336 -1.369364 39 1 0 -2.756415 0.018052 -2.534808 40 1 0 -5.984388 -1.255956 0.992381 41 1 0 -5.164700 -0.286462 -3.113109 42 1 0 -3.603705 2.118379 2.213974 43 1 0 3.097932 -1.312027 3.219590 44 1 0 -2.863459 4.390515 -1.197671 45 1 0 5.150325 -1.171902 2.196999 46 1 0 3.058058 0.092275 -1.333347 47 1 0 7.277069 -0.438536 1.211730 48 1 0 5.203460 0.821533 -2.340433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446699 0.000000 3 F 8.750549 4.676596 0.000000 4 O 4.602667 4.266602 6.291731 0.000000 5 N 5.071713 3.494958 6.085262 2.958624 0.000000 6 N 2.560235 5.325808 8.703996 3.095338 4.804572 7 N 5.961689 4.632888 6.401382 2.827423 1.353280 8 N 7.155684 4.695680 5.976093 4.775044 2.188404 9 N 9.349483 12.806875 15.743323 9.480738 11.042475 10 C 3.851525 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114937 6.370764 2.391699 3.829715 12 C 3.661858 2.936378 6.370515 2.406420 1.449229 13 C 5.012730 2.370349 4.133316 2.419268 2.855181 14 C 3.921934 4.130809 6.401508 2.819277 5.019023 15 C 1.745798 4.153515 7.836427 3.015942 4.309136 16 C 5.232020 1.352905 3.587928 3.733902 3.364039 17 C 6.248242 3.613997 3.610243 2.745409 3.619519 18 C 2.534929 6.244642 9.960145 4.363563 5.648345 19 C 6.539251 2.333515 2.343459 4.864052 4.391658 20 C 7.395920 4.108375 2.353634 4.133145 4.592310 21 C 5.938539 3.559361 5.814110 4.190498 1.340958 22 C 1.716103 6.003503 10.142787 5.112771 5.861615 23 C 7.494042 3.588090 1.340451 4.989247 4.891877 24 C 3.982462 7.618110 11.112574 5.147315 6.596175 25 C 7.097029 5.173936 6.301240 4.035603 2.088803 26 C 4.707763 8.720745 12.419820 6.529072 7.777757 27 C 4.968324 8.014575 11.034723 4.831131 6.596687 28 C 6.081624 9.987672 13.517784 7.443187 8.781481 29 C 6.286885 9.374887 12.251163 6.001841 7.750628 30 C 6.760763 10.282394 13.442381 7.217970 8.770376 31 C 8.192100 11.674814 14.702784 8.445778 10.007669 32 H 2.776648 2.370471 6.075149 3.303774 4.076694 33 H 3.337922 3.902274 7.420184 2.565763 2.075214 34 H 3.338709 2.313479 6.390840 3.351786 2.059529 35 H 4.386686 4.978506 6.951282 2.528426 5.199197 36 H 4.789371 3.945036 5.471988 3.109156 5.151973 37 H 3.829591 4.646927 7.094315 3.846516 5.928549 38 H 5.213277 4.582865 6.354688 0.972400 2.490743 39 H 6.454323 4.491387 4.493804 2.326747 3.856752 40 H 6.945964 2.570733 2.607769 5.835693 5.079377 41 H 8.348581 5.191265 2.597027 4.752315 5.400489 42 H 5.815971 3.132148 5.825130 4.845566 2.128366 43 H 2.453220 6.811757 11.101078 6.152354 6.676734 44 H 8.044318 6.176478 6.755975 4.637002 3.129602 45 H 4.442048 8.712703 12.664826 7.040963 8.071781 46 H 4.895419 7.379574 10.105407 3.875956 5.879300 47 H 6.783432 10.855029 14.514986 8.490537 9.718284 48 H 7.107695 9.837704 12.361179 6.141184 8.011468 6 7 8 9 10 6 N 0.000000 7 N 5.127512 0.000000 8 N 6.974588 2.255207 0.000000 9 N 7.611387 10.683672 12.751703 0.000000 10 C 3.200745 2.981468 4.423495 10.326552 0.000000 11 C 2.490471 4.472253 5.863572 10.043049 1.558557 12 C 3.542965 2.429482 3.603141 10.337789 1.548945 13 C 4.650409 3.361984 4.201698 11.773992 1.536020 14 C 3.033254 5.406527 6.925689 10.123522 2.553372 15 C 1.296797 4.929693 6.484666 8.868314 2.546306 16 C 5.508262 4.199760 4.379282 12.879343 2.574754 17 C 5.473651 3.651657 4.517672 12.162329 2.547829 18 C 1.379048 6.023126 7.795241 6.865112 4.408485 19 C 6.841123 5.095164 4.850956 14.178274 3.864487 20 C 6.813195 4.640986 4.975600 13.519014 3.842108 21 C 6.042144 2.199896 1.322903 12.284049 3.533339 22 C 2.313750 6.499831 7.978145 7.767718 4.790063 23 C 7.379492 5.254589 5.111333 14.444936 4.328791 24 C 2.457353 6.731575 8.659791 5.389628 5.511434 25 C 6.437514 1.321988 1.355175 11.788165 4.084863 26 C 3.735587 7.966083 9.809854 4.831766 6.814772 27 C 2.838815 6.452318 8.555171 4.833234 5.539414 28 C 4.872913 8.810321 10.734175 3.509116 7.906572 29 C 4.221541 7.463682 9.596524 3.510561 6.832800 30 C 5.068342 8.587461 10.637983 2.595271 7.915581 31 C 6.469702 9.717118 11.783337 1.159827 9.236668 32 H 3.327569 4.962342 5.977444 10.938610 2.141267 33 H 2.953633 2.718884 4.199689 9.349414 2.163696 34 H 3.978888 3.304609 3.917324 10.979141 2.197513 35 H 2.804706 5.331900 7.108636 9.339612 2.827952 36 H 4.066922 5.511171 6.830766 11.085368 2.770619 37 H 3.275109 6.411631 7.883361 10.192931 3.500308 38 H 3.765295 1.996138 4.086637 9.639116 1.934735 39 H 5.243140 3.552158 4.839656 11.457845 2.711172 40 H 7.577120 5.915350 5.373683 15.021295 4.726319 41 H 7.552836 5.227852 5.582028 13.926100 4.710898 42 H 6.366245 3.227668 2.152016 12.879504 3.923531 43 H 3.356132 7.347515 8.724728 7.732914 5.806320 44 H 7.160553 2.101074 2.149841 11.988137 4.924123 45 H 4.091040 8.424259 10.120897 5.633837 7.123531 46 H 2.468030 5.638107 7.807876 5.651741 4.735021 47 H 5.836212 9.791424 11.655558 3.490588 8.895305 48 H 4.853904 7.547516 9.735272 3.492850 7.144992 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078111 0.000000 15 C 1.507330 2.897082 3.869496 2.494696 0.000000 16 C 3.169944 3.087172 1.393689 3.847567 4.491770 17 C 3.562865 3.641471 1.394819 3.623490 4.909772 18 C 3.672238 4.402782 5.887661 4.292493 2.217508 19 C 4.449366 4.387758 2.448824 4.869613 5.830853 20 C 4.740700 4.801023 2.438337 4.686303 6.165441 21 C 4.828559 2.528758 3.455042 6.032549 5.410089 22 C 3.915560 4.544753 6.179274 4.770780 2.436449 23 C 5.074581 5.075569 2.792875 5.197093 6.527616 24 C 4.939419 5.511987 7.017438 5.350466 3.585204 25 C 5.612333 3.474294 4.081734 6.530767 6.170851 26 C 6.159589 6.691767 8.323208 6.587705 4.722711 27 C 5.221371 5.696050 7.002986 5.436105 4.123586 28 C 7.352499 7.803623 9.419785 7.672020 5.972102 29 C 6.582597 6.965253 8.270774 6.703720 5.508378 30 C 7.535453 7.923765 9.398117 7.723667 6.301570 31 C 8.916110 9.246829 10.699519 9.037516 7.718825 32 H 1.093567 2.823435 2.632581 2.150535 2.110572 33 H 2.842562 1.091703 3.462093 4.180640 2.622265 34 H 2.744913 1.089057 2.864841 4.224336 3.064518 35 H 2.166401 4.186604 3.544980 1.090471 2.752860 36 H 2.171145 4.246145 2.707710 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223696 2.422518 2.716319 3.776986 3.753578 39 H 3.747120 3.882957 2.129605 3.621582 4.933987 40 H 5.163910 5.067191 3.424239 5.653255 6.474373 41 H 5.620682 5.709980 3.422457 5.386044 7.020785 42 H 4.985391 2.864713 3.750272 6.271226 5.563177 43 H 4.950675 5.415576 7.178692 5.814338 3.496194 44 H 6.468057 4.457379 4.879947 7.254391 7.021523 45 H 6.339453 6.911449 8.605119 6.862625 4.847037 46 H 4.575698 5.048203 6.140504 4.718282 3.721257 47 H 8.288943 8.730202 10.411785 8.629147 6.866648 48 H 7.048924 7.364366 8.505944 7.056868 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627968 6.794394 0.000000 19 C 1.383786 2.782825 7.989663 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503143 4.153025 6.830213 4.224700 4.786064 22 C 6.652386 7.277873 1.367467 8.007326 8.547402 23 C 2.365087 2.384347 8.633151 1.386047 1.385025 24 C 7.896800 7.766724 1.475716 9.250554 9.139630 25 C 4.675779 4.180472 7.306993 5.288291 4.842667 26 C 9.120813 9.131344 2.510309 10.486275 10.498651 27 C 8.067677 7.524264 2.483250 9.374602 8.902695 28 C 10.308930 10.119094 3.780646 11.667214 11.499406 29 C 9.385741 8.689207 3.762905 10.674531 10.056102 30 C 10.429297 9.923379 4.269876 11.754473 11.300957 31 C 11.776653 11.142504 5.705296 13.086859 12.509682 32 H 2.753432 3.844326 4.310442 3.981218 4.814154 33 H 4.137565 4.473236 3.609990 5.461309 5.725486 34 H 2.924512 4.163910 4.685062 4.205069 5.162251 35 H 4.573153 3.832829 4.106378 5.595518 4.991234 36 H 3.389141 2.998903 5.355536 4.175108 3.850429 37 H 4.567135 4.625705 4.322654 5.534443 5.580568 38 H 3.998044 2.878851 4.908503 5.047149 4.192690 39 H 3.350037 1.083006 6.583922 3.865787 2.146102 40 H 2.151686 3.865191 8.644957 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403218 4.637617 7.079738 4.051971 5.151367 43 H 7.569217 8.314964 2.211930 8.913809 9.571534 44 H 5.560414 4.719850 8.034840 6.055921 5.273248 45 H 9.259947 9.533222 2.740589 10.625850 10.873237 46 H 7.289243 6.552382 2.671270 8.554097 7.922543 47 H 11.249154 11.154623 4.655520 12.615054 12.532640 48 H 9.710410 8.759419 4.630188 10.945419 10.094108 21 22 23 24 25 21 C 0.000000 22 C 6.879721 0.000000 23 C 4.794261 8.841030 0.000000 24 C 7.831687 2.538568 9.780703 0.000000 25 C 2.090241 7.712176 5.337705 8.008304 0.000000 26 C 8.956336 3.033329 11.088180 1.400292 9.210063 27 C 7.899100 3.763339 9.717084 1.400087 7.713756 28 C 9.984871 4.413439 12.185818 2.421515 10.026708 29 C 9.045067 4.946594 10.946910 2.421522 8.666608 30 C 10.026017 5.209403 12.123476 2.794359 9.781396 31 C 11.257003 6.620917 13.394930 4.229802 10.860552 32 H 4.832047 4.222210 4.842539 5.693605 5.970142 33 H 3.240698 3.837323 6.111861 4.603677 3.883705 34 H 2.645462 4.506832 5.150955 5.941786 4.135717 35 H 6.340954 4.877892 5.741589 4.913145 6.511712 36 H 6.021097 5.792351 4.342327 6.410442 6.494741 37 H 6.910494 4.659009 5.957930 5.393335 7.551698 38 H 3.707476 5.653481 5.091711 5.580993 3.188967 39 H 4.605846 7.257929 3.369882 7.385675 4.197510 40 H 4.711248 8.512579 2.161110 9.970310 6.014907 41 H 5.593942 9.417497 2.143793 9.809656 5.321469 42 H 1.080347 6.925073 4.875352 8.200761 3.149627 43 H 7.618097 1.079845 9.810924 2.943215 8.516112 44 H 3.134324 8.550973 5.900638 8.600378 1.080344 45 H 9.173189 2.746518 11.342642 2.161853 9.651695 46 H 7.210097 4.023731 8.801609 2.145956 6.906237 47 H 10.885129 5.077513 13.182005 3.404453 10.989022 48 H 9.312418 5.884862 11.087673 3.404658 8.695719 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805045 6.145931 8.074118 7.524360 8.389760 33 H 5.744747 4.810713 6.817067 6.048014 6.948023 34 H 7.008038 6.345518 8.214026 7.654715 8.499830 35 H 6.208011 4.753253 7.158073 5.933556 7.041441 36 H 7.668587 6.415681 8.736029 7.653714 8.731081 37 H 6.494401 5.650591 7.607813 6.897218 7.785083 38 H 6.940084 5.166858 7.779492 6.241411 7.477358 39 H 8.778625 6.965432 9.658684 8.037777 9.330828 40 H 11.148108 10.201862 12.377761 11.529010 12.553620 41 H 11.191359 9.445581 12.119488 10.520480 11.815851 42 H 9.257212 8.434516 10.368261 9.638408 10.542340 43 H 2.931362 4.299554 4.260163 5.300617 5.284875 44 H 9.805611 8.155491 10.514848 8.989013 10.142716 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261773 3.316123 0.000000 34 H 9.863787 2.595876 1.778730 0.000000 35 H 8.290711 3.058536 4.274443 4.726638 0.000000 36 H 10.018348 2.494292 4.741464 4.533667 1.776111 37 H 9.103968 2.475914 4.896142 4.856740 1.774528 38 H 8.643487 4.034869 2.566636 3.477956 3.475486 39 H 10.481066 4.297685 4.508463 4.620042 3.511442 40 H 13.912678 4.513629 6.141316 4.679871 6.473332 41 H 12.961101 5.788885 6.573285 6.162816 5.545002 42 H 11.821766 4.754466 3.634864 2.541872 6.739240 43 H 6.625174 5.158061 4.668442 5.281210 5.936031 44 H 11.126468 6.907395 4.773585 5.187333 7.119398 45 H 4.584070 6.830941 6.002441 7.062414 6.641852 46 H 4.598855 5.583470 4.264798 5.810373 3.948675 47 H 2.674809 8.949362 7.732877 9.072832 8.159130 48 H 2.675666 8.055524 6.498067 8.157947 6.177741 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975369 4.812362 0.000000 39 H 3.135358 4.678221 2.401713 0.000000 40 H 4.986879 6.192080 6.023746 4.948128 0.000000 41 H 4.510856 6.278306 4.741085 2.495395 4.297308 42 H 6.247474 7.042233 4.523976 5.261198 4.306516 43 H 6.831427 5.626115 6.641813 8.315984 9.351585 44 H 7.182070 8.308155 3.713296 4.573601 6.813161 45 H 7.950691 6.658856 7.493775 9.290993 11.200001 46 H 5.620702 5.092345 4.207796 5.937771 9.433588 47 H 9.705377 8.495283 8.826153 10.719880 13.288436 48 H 7.922191 7.343343 6.295834 8.002686 11.857131 41 42 43 44 45 41 H 0.000000 42 H 6.049610 0.000000 43 H 10.460686 7.595451 0.000000 44 H 5.553262 4.165320 9.357851 0.000000 45 H 11.635335 9.351967 2.297313 10.328844 0.000000 46 H 8.421684 7.814581 4.764755 7.318309 4.294074 47 H 13.172889 11.222011 4.718016 11.487178 2.455936 48 H 10.455785 9.999529 6.316580 8.894871 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833374 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6008554771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5587165918 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2498 969. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2977 209. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000365 -0.000002800 -0.000001867 2 9 0.000000274 -0.000001891 -0.000000416 3 9 -0.000000218 0.000001555 0.000000171 4 8 -0.000000201 0.000001326 0.000000454 5 7 0.000000219 -0.000000756 0.000002559 6 7 0.000000113 -0.000000254 -0.000001268 7 7 -0.000000126 0.000000425 0.000003352 8 7 0.000000089 -0.000000632 0.000004455 9 7 -0.000000212 0.000001698 -0.000000181 10 6 -0.000000012 0.000000158 0.000000123 11 6 0.000000062 -0.000000353 -0.000001473 12 6 0.000000149 -0.000001060 0.000001207 13 6 -0.000000039 0.000000514 0.000000073 14 6 -0.000000162 0.000000944 -0.000002533 15 6 0.000000046 -0.000001070 -0.000001466 16 6 0.000000063 -0.000000528 -0.000000079 17 6 -0.000000300 0.000001916 0.000000336 18 6 0.000000237 -0.000001222 -0.000001373 19 6 0.000000015 -0.000000197 -0.000000139 20 6 -0.000000329 0.000002283 0.000000409 21 6 0.000000242 -0.000001406 0.000003334 22 6 0.000000378 -0.000002618 -0.000001765 23 6 -0.000000156 0.000001214 0.000000113 24 6 0.000000020 -0.000000608 -0.000001152 25 6 0.000000046 0.000000455 0.000004498 26 6 0.000000134 -0.000001404 -0.000001513 27 6 -0.000000106 0.000000774 -0.000000474 28 6 0.000000136 -0.000000817 -0.000001237 29 6 -0.000000239 0.000001392 -0.000000292 30 6 -0.000000088 0.000000585 -0.000000635 31 6 -0.000000213 0.000001178 -0.000000360 32 1 0.000000145 -0.000001146 -0.000001822 33 1 0.000000193 -0.000001221 0.000001309 34 1 0.000000312 -0.000002117 0.000000835 35 1 -0.000000274 0.000001778 -0.000002233 36 1 -0.000000235 0.000001415 -0.000002547 37 1 -0.000000118 0.000000579 -0.000003639 38 1 -0.000000213 0.000001477 0.000001525 39 1 -0.000000379 0.000002743 0.000000550 40 1 0.000000146 -0.000001032 -0.000000318 41 1 -0.000000478 0.000003382 0.000000606 42 1 0.000000362 -0.000002391 0.000002980 43 1 0.000000492 -0.000003534 -0.000001798 44 1 -0.000000144 0.000001295 0.000005284 45 1 0.000000345 -0.000002465 -0.000001975 46 1 -0.000000191 0.000001397 -0.000000275 47 1 0.000000194 -0.000001421 -0.000001519 48 1 -0.000000346 0.000002461 0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005284 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000029 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 59 DE= -5.46D-11 DEPred=-3.09D-11 R= 1.77D+00 Trust test= 1.77D+00 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00146 0.00292 0.00356 0.00418 0.00592 Eigenvalues --- 0.00810 0.01005 0.01182 0.01471 0.01513 Eigenvalues --- 0.01752 0.01856 0.01942 0.02093 0.02100 Eigenvalues --- 0.02152 0.02162 0.02180 0.02198 0.02206 Eigenvalues --- 0.02211 0.02216 0.02220 0.02247 0.02253 Eigenvalues --- 0.02269 0.02279 0.02287 0.02321 0.02475 Eigenvalues --- 0.02512 0.02668 0.02779 0.02980 0.03902 Eigenvalues --- 0.04953 0.05170 0.05326 0.05526 0.05621 Eigenvalues --- 0.05694 0.05943 0.06347 0.06476 0.06932 Eigenvalues --- 0.07737 0.08264 0.08384 0.09319 0.12413 Eigenvalues --- 0.14499 0.15073 0.15405 0.15913 0.15982 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16010 Eigenvalues --- 0.16023 0.16073 0.16140 0.16314 0.17103 Eigenvalues --- 0.17571 0.19361 0.20386 0.21983 0.22053 Eigenvalues --- 0.22728 0.23020 0.23324 0.24028 0.24085 Eigenvalues --- 0.24220 0.24816 0.24839 0.25000 0.25172 Eigenvalues --- 0.25295 0.25858 0.25908 0.26554 0.27349 Eigenvalues --- 0.28529 0.29022 0.29677 0.30928 0.31998 Eigenvalues --- 0.32539 0.32907 0.33012 0.34512 0.34560 Eigenvalues --- 0.34623 0.34708 0.34883 0.35040 0.35229 Eigenvalues --- 0.35484 0.35492 0.35515 0.35601 0.35646 Eigenvalues --- 0.35720 0.35772 0.35993 0.36052 0.36203 Eigenvalues --- 0.36303 0.40007 0.41967 0.42158 0.42570 Eigenvalues --- 0.43200 0.43535 0.44625 0.45889 0.46331 Eigenvalues --- 0.46767 0.47063 0.47493 0.47799 0.47873 Eigenvalues --- 0.48426 0.48960 0.49479 0.50057 0.51978 Eigenvalues --- 0.52388 0.53557 0.54944 0.56392 0.60876 Eigenvalues --- 0.64354 0.65573 1.28035 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.07347723D-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: 0.74750 0.25250 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.214702D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758885 -1.708876 2.595366 2 9 0 -3.549899 -0.981867 1.771363 3 9 0 -6.992976 -0.952895 -1.393275 4 8 0 -0.814895 0.231201 -1.270365 5 7 0 -2.111729 2.017694 0.699437 6 7 0 1.553706 -1.055946 0.250852 7 7 0 -1.843998 2.724646 -0.423018 8 7 0 -3.651470 3.571097 0.626993 9 7 0 8.626132 1.001716 -1.667489 10 6 0 -1.512631 -0.224613 -0.138025 11 6 0 -0.879756 -1.584674 0.284825 12 6 0 -1.359978 0.815570 0.999492 13 6 0 -2.998399 -0.432617 -0.467549 14 6 0 -0.817422 -2.562688 -0.892875 15 6 0 0.487349 -1.413737 0.896257 16 6 0 -3.943222 -0.796313 0.490263 17 6 0 -3.470653 -0.255246 -1.767947 18 6 0 2.655984 -0.987363 1.076716 19 6 0 -5.286857 -0.977081 0.213080 20 6 0 -4.810287 -0.426553 -2.099269 21 6 0 -3.195492 2.528519 1.301668 22 6 0 2.413458 -1.305268 2.384418 23 6 0 -5.696580 -0.784503 -1.096946 24 6 0 3.950457 -0.574593 0.500784 25 6 0 -2.794223 3.643730 -0.420074 26 6 0 5.148903 -0.723955 1.209471 27 6 0 3.985169 -0.018197 -0.783530 28 6 0 6.353260 -0.318252 0.657512 29 6 0 5.184387 0.388981 -1.346568 30 6 0 6.374174 0.241653 -0.625175 31 6 0 7.619623 0.661810 -1.202084 32 1 0 -1.533292 -2.001975 1.055953 33 1 0 -0.304794 1.077920 1.097335 34 1 0 -1.724110 0.427691 1.949758 35 1 0 -0.155896 -2.177022 -1.669259 36 1 0 -1.812400 -2.713205 -1.318441 37 1 0 -0.436368 -3.529170 -0.554818 38 1 0 -1.006736 1.179335 -1.369366 39 1 0 -2.756415 0.018049 -2.534808 40 1 0 -5.984388 -1.255953 0.992383 41 1 0 -5.164701 -0.286464 -3.113109 42 1 0 -3.603705 2.118379 2.213971 43 1 0 3.097933 -1.312029 3.219590 44 1 0 -2.863460 4.390513 -1.197676 45 1 0 5.150327 -1.171916 2.196994 46 1 0 3.058056 0.092287 -1.333341 47 1 0 7.277071 -0.438548 1.211726 48 1 0 5.203458 0.821547 -2.340426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446700 0.000000 3 F 8.750549 4.676596 0.000000 4 O 4.602668 4.266602 6.291730 0.000000 5 N 5.071714 3.494957 6.085262 2.958624 0.000000 6 N 2.560235 5.325808 8.703996 3.095338 4.804571 7 N 5.961690 4.632887 6.401381 2.827423 1.353280 8 N 7.155686 4.695677 5.976089 4.775043 2.188404 9 N 9.349482 12.806874 15.743323 9.480738 11.042473 10 C 3.851525 2.893036 5.669234 1.405986 2.467428 11 C 2.835342 3.114938 6.370763 2.391699 3.829715 12 C 3.661860 2.936378 6.370515 2.406420 1.449229 13 C 5.012730 2.370349 4.133316 2.419268 2.855181 14 C 3.921934 4.130810 6.401508 2.819277 5.019023 15 C 1.745798 4.153515 7.836427 3.015943 4.309137 16 C 5.232020 1.352905 3.587928 3.733902 3.364038 17 C 6.248242 3.613997 3.610243 2.745408 3.619519 18 C 2.534929 6.244642 9.960144 4.363564 5.648345 19 C 6.539251 2.333515 2.343459 4.864052 4.391658 20 C 7.395919 4.108375 2.353634 4.133144 4.592310 21 C 5.938541 3.559358 5.814108 4.190498 1.340958 22 C 1.716104 6.003503 10.142787 5.112772 5.861617 23 C 7.494042 3.588090 1.340451 4.989246 4.891876 24 C 3.982462 7.618109 11.112574 5.147315 6.596174 25 C 7.097030 5.173934 6.301238 4.035603 2.088803 26 C 4.707763 8.720745 12.419820 6.529073 7.777760 27 C 4.968323 8.014573 11.034723 4.831130 6.596681 28 C 6.081624 9.987672 13.517784 7.443188 8.781483 29 C 6.286885 9.374885 12.251162 6.001840 7.750623 30 C 6.760763 10.282393 13.442381 7.217970 8.770374 31 C 8.192100 11.674814 14.702784 8.445778 10.007668 32 H 2.776648 2.370471 6.075149 3.303774 4.076694 33 H 3.337924 3.902274 7.420184 2.565763 2.075214 34 H 3.338710 2.313479 6.390840 3.351786 2.059529 35 H 4.386686 4.978507 6.951282 2.528425 5.199197 36 H 4.789370 3.945037 5.471988 3.109156 5.151973 37 H 3.829590 4.646928 7.094315 3.846515 5.928549 38 H 5.213278 4.582865 6.354687 0.972400 2.490743 39 H 6.454323 4.491387 4.493804 2.326747 3.856753 40 H 6.945964 2.570733 2.607769 5.835693 5.079376 41 H 8.348581 5.191265 2.597027 4.752314 5.400489 42 H 5.815972 3.132144 5.825127 4.845565 2.128366 43 H 2.453220 6.811757 11.101078 6.152355 6.676736 44 H 8.044320 6.176476 6.755973 4.637001 3.129602 45 H 4.442048 8.712704 12.664825 7.040965 8.071787 46 H 4.895418 7.379571 10.105407 3.875953 5.879291 47 H 6.783432 10.855029 14.514986 8.490539 9.718288 48 H 7.107695 9.837702 12.361179 6.141182 8.011461 6 7 8 9 10 6 N 0.000000 7 N 5.127511 0.000000 8 N 6.974588 2.255207 0.000000 9 N 7.611387 10.683671 12.751701 0.000000 10 C 3.200745 2.981469 4.423494 10.326552 0.000000 11 C 2.490471 4.472253 5.863571 10.043049 1.558557 12 C 3.542964 2.429482 3.603141 10.337787 1.548945 13 C 4.650409 3.361983 4.201696 11.773992 1.536020 14 C 3.033255 5.406527 6.925688 10.123523 2.553372 15 C 1.296797 4.929693 6.484666 8.868315 2.546306 16 C 5.508262 4.199759 4.379279 12.879342 2.574754 17 C 5.473651 3.651657 4.517669 12.162329 2.547829 18 C 1.379048 6.023127 7.795242 6.865112 4.408485 19 C 6.841122 5.095163 4.850952 14.178274 3.864487 20 C 6.813195 4.640986 4.975597 13.519014 3.842108 21 C 6.042143 2.199896 1.322903 12.284048 3.533338 22 C 2.313750 6.499833 7.978147 7.767718 4.790064 23 C 7.379492 5.254588 5.111329 14.444936 4.328791 24 C 2.457353 6.731575 8.659791 5.389628 5.511434 25 C 6.437514 1.321988 1.355175 11.788163 4.084863 26 C 3.735587 7.966087 9.809859 4.831766 6.814773 27 C 2.838816 6.452313 8.555166 4.833234 5.539412 28 C 4.872912 8.810324 10.734179 3.509116 7.906573 29 C 4.221541 7.463677 9.596519 3.510561 6.832798 30 C 5.068342 8.587460 10.637982 2.595271 7.915580 31 C 6.469702 9.717116 11.783336 1.159827 9.236668 32 H 3.327570 4.962342 5.977443 10.938610 2.141267 33 H 2.953632 2.718884 4.199690 9.349412 2.163696 34 H 3.978886 3.304609 3.917324 10.979139 2.197513 35 H 2.804706 5.331900 7.108635 9.339614 2.827952 36 H 4.066923 5.511171 6.830764 11.085369 2.770619 37 H 3.275109 6.411631 7.883359 10.192933 3.500308 38 H 3.765295 1.996139 4.086636 9.639116 1.934735 39 H 5.243140 3.552159 4.839655 11.457846 2.711172 40 H 7.577119 5.915349 5.373679 15.021294 4.726319 41 H 7.552836 5.227852 5.582025 13.926101 4.710898 42 H 6.366244 3.227668 2.152016 12.879502 3.923530 43 H 3.356132 7.347518 8.724731 7.732913 5.806320 44 H 7.160552 2.101074 2.149841 11.988136 4.924123 45 H 4.091039 8.424265 10.120905 5.633837 7.123532 46 H 2.468031 5.638097 7.807866 5.651741 4.735018 47 H 5.836211 9.791429 11.655564 3.490588 8.895306 48 H 4.853905 7.547508 9.735264 3.492850 7.144990 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078111 0.000000 15 C 1.507329 2.897082 3.869496 2.494696 0.000000 16 C 3.169944 3.087171 1.393689 3.847568 4.491770 17 C 3.562864 3.641471 1.394819 3.623489 4.909772 18 C 3.672238 4.402782 5.887661 4.292492 2.217508 19 C 4.449366 4.387758 2.448824 4.869614 5.830853 20 C 4.740699 4.801023 2.438337 4.686303 6.165440 21 C 4.828558 2.528758 3.455040 6.032548 5.410089 22 C 3.915560 4.544754 6.179274 4.770780 2.436449 23 C 5.074580 5.075569 2.792874 5.197093 6.527616 24 C 4.939419 5.511986 7.017437 5.350466 3.585204 25 C 5.612333 3.474294 4.081733 6.530766 6.170852 26 C 6.159589 6.691769 8.323209 6.587703 4.722710 27 C 5.221371 5.696045 7.002985 5.436108 4.123586 28 C 7.352498 7.803624 9.419785 7.672019 5.972102 29 C 6.582597 6.965249 8.270773 6.703723 5.508378 30 C 7.535453 7.923764 9.398117 7.723668 6.301570 31 C 8.916110 9.246827 10.699518 9.037517 7.718825 32 H 1.093567 2.823435 2.632581 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180641 2.622266 34 H 2.744913 1.089057 2.864841 4.224336 3.064518 35 H 2.166401 4.186604 3.544980 1.090471 2.752860 36 H 2.171145 4.246145 2.707710 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726523 38 H 3.223696 2.422518 2.716318 3.776986 3.753579 39 H 3.747120 3.882957 2.129605 3.621581 4.933987 40 H 5.163910 5.067190 3.424239 5.653255 6.474373 41 H 5.620681 5.709980 3.422457 5.386043 7.020785 42 H 4.985390 2.864713 3.750270 6.271225 5.563177 43 H 4.950675 5.415578 7.178692 5.814338 3.496194 44 H 6.468057 4.457379 4.879946 7.254391 7.021523 45 H 6.339452 6.911453 8.605120 6.862621 4.847036 46 H 4.575700 5.048196 6.140503 4.718288 3.721258 47 H 8.288942 8.730205 10.411785 8.629144 6.866647 48 H 7.048925 7.364360 8.505942 7.056873 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627967 6.794394 0.000000 19 C 1.383786 2.782825 7.989662 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503140 4.153024 6.830213 4.224697 4.786062 22 C 6.652386 7.277873 1.367467 8.007326 8.547402 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896799 7.766724 1.475716 9.250554 9.139630 25 C 4.675777 4.180471 7.306994 5.288289 4.842666 26 C 9.120813 9.131344 2.510309 10.486275 10.498651 27 C 8.067675 7.524263 2.483249 9.374601 8.902694 28 C 10.308930 10.119094 3.780646 11.667214 11.499406 29 C 9.385740 8.689206 3.762905 10.674530 10.056101 30 C 10.429296 9.923378 4.269876 11.754472 11.300956 31 C 11.776652 11.142504 5.705296 13.086859 12.509682 32 H 2.753432 3.844325 4.310442 3.981217 4.814154 33 H 4.137565 4.473236 3.609990 5.461309 5.725486 34 H 2.924512 4.163910 4.685062 4.205069 5.162252 35 H 4.573153 3.832829 4.106378 5.595518 4.991234 36 H 3.389142 2.998902 5.355536 4.175109 3.850428 37 H 4.567135 4.625704 4.322654 5.534444 5.580567 38 H 3.998044 2.878850 4.908504 5.047148 4.192689 39 H 3.350037 1.083006 6.583922 3.865787 2.146102 40 H 2.151686 3.865191 8.644957 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403215 4.637615 7.079738 4.051968 5.151365 43 H 7.569217 8.314964 2.211930 8.913809 9.571535 44 H 5.560412 4.719849 8.034842 6.055919 5.273247 45 H 9.259948 9.533222 2.740589 10.625850 10.873237 46 H 7.289241 6.552382 2.671270 8.554096 7.922542 47 H 11.249154 11.154623 4.655520 12.615054 12.532640 48 H 9.710408 8.759419 4.630188 10.945418 10.094108 21 22 23 24 25 21 C 0.000000 22 C 6.879723 0.000000 23 C 4.794258 8.841030 0.000000 24 C 7.831687 2.538568 9.780702 0.000000 25 C 2.090241 7.712178 5.337703 8.008304 0.000000 26 C 8.956340 3.033329 11.088180 1.400292 9.210067 27 C 7.899095 3.763338 9.717084 1.400087 7.713751 28 C 9.984874 4.413439 12.185818 2.421515 10.026711 29 C 9.045063 4.946593 10.946909 2.421522 8.666602 30 C 10.026015 5.209403 12.123476 2.794359 9.781395 31 C 11.257002 6.620917 13.394929 4.229802 10.860551 32 H 4.832046 4.222210 4.842539 5.693605 5.970141 33 H 3.240699 3.837325 6.111861 4.603676 3.883705 34 H 2.645462 4.506833 5.150955 5.941785 4.135717 35 H 6.340953 4.877892 5.741589 4.913146 6.511712 36 H 6.021095 5.792350 4.342327 6.410442 6.494740 37 H 6.910493 4.659008 5.957930 5.393335 7.551697 38 H 3.707476 5.653483 5.091710 5.580993 3.188967 39 H 4.605844 7.257930 3.369882 7.385675 4.197510 40 H 4.711245 8.512579 2.161110 9.970310 6.014905 41 H 5.593941 9.417497 2.143793 9.809656 5.321468 42 H 1.080347 6.925075 4.875349 8.200761 3.149627 43 H 7.618099 1.079845 9.810924 2.943215 8.516114 44 H 3.134324 8.550975 5.900636 8.600379 1.080344 45 H 9.173196 2.746518 11.342642 2.161853 9.651703 46 H 7.210088 4.023730 8.801608 2.145956 6.906227 47 H 10.885134 5.077513 13.182006 3.404453 10.989027 48 H 9.312410 5.884862 11.087672 3.404658 8.695710 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805045 6.145932 8.074118 7.524360 8.389760 33 H 5.744749 4.810707 6.817068 6.048009 6.948021 34 H 7.008040 6.345513 8.214026 7.654710 8.499828 35 H 6.208009 4.753257 7.158072 5.933559 7.041442 36 H 7.668585 6.415684 8.736028 7.653717 8.731082 37 H 6.494398 5.650596 7.607811 6.897222 7.785084 38 H 6.940086 5.166855 7.779494 6.241408 7.477358 39 H 8.778625 6.965432 9.658684 8.037776 9.330828 40 H 11.148108 10.201861 12.377761 11.529009 12.553619 41 H 11.191359 9.445581 12.119488 10.520480 11.815851 42 H 9.257215 8.434511 10.368263 9.638403 10.542339 43 H 2.931363 4.299553 4.260163 5.300616 5.284874 44 H 9.805616 8.155486 10.514852 8.989008 10.142715 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261771 3.316124 0.000000 34 H 9.863785 2.595877 1.778730 0.000000 35 H 8.290712 3.058536 4.274443 4.726638 0.000000 36 H 10.018349 2.494292 4.741464 4.533668 1.776111 37 H 9.103970 2.475914 4.896142 4.856740 1.774528 38 H 8.643487 4.034869 2.566636 3.477956 3.475485 39 H 10.481066 4.297685 4.508463 4.620043 3.511441 40 H 13.912678 4.513629 6.141316 4.679871 6.473332 41 H 12.961102 5.788884 6.573285 6.162816 5.545001 42 H 11.821764 4.754465 3.634865 2.541872 6.739239 43 H 6.625173 5.158061 4.668444 5.281211 5.936030 44 H 11.126467 6.907394 4.773585 5.187333 7.119397 45 H 4.584070 6.830940 6.002446 7.062418 6.641848 46 H 4.598855 5.583471 4.264789 5.810366 3.948683 47 H 2.674809 8.949361 7.732880 9.072834 8.159127 48 H 2.675666 8.055525 6.498059 8.157941 6.177747 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975368 4.812362 0.000000 39 H 3.135357 4.678220 2.401712 0.000000 40 H 4.986880 6.192081 6.023745 4.948128 0.000000 41 H 4.510856 6.278305 4.741084 2.495395 4.297308 42 H 6.247472 7.042232 4.523976 5.261197 4.306512 43 H 6.831426 5.626114 6.641815 8.315985 9.351585 44 H 7.182069 8.308154 3.713296 4.573600 6.813158 45 H 7.950687 6.658850 7.493779 9.290992 11.200001 46 H 5.620708 5.092353 4.207791 5.937770 9.433586 47 H 9.705374 8.495279 8.826156 10.719881 13.288437 48 H 7.922196 7.343350 6.295830 8.002686 11.857130 41 42 43 44 45 41 H 0.000000 42 H 6.049608 0.000000 43 H 10.460687 7.595454 0.000000 44 H 5.553261 4.165320 9.357854 0.000000 45 H 11.635334 9.351973 2.297315 10.328852 0.000000 46 H 8.421684 7.814572 4.764754 7.318299 4.294074 47 H 13.172889 11.222016 4.718017 11.487184 2.455936 48 H 10.455785 9.999522 6.316579 8.894862 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833374 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6009591932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5588202997 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3342 2933. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2752 1646. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000375 -0.000002859 -0.000001882 2 9 0.000000270 -0.000001910 -0.000000427 3 9 -0.000000225 0.000001545 0.000000163 4 8 -0.000000184 0.000001364 0.000000466 5 7 0.000000180 -0.000000749 0.000002464 6 7 0.000000148 -0.000000344 -0.000001284 7 7 -0.000000071 0.000000457 0.000003387 8 7 0.000000145 -0.000000554 0.000004528 9 7 -0.000000218 0.000001686 -0.000000184 10 6 -0.000000011 0.000000141 0.000000117 11 6 0.000000065 -0.000000333 -0.000001474 12 6 0.000000144 -0.000001057 0.000001183 13 6 -0.000000060 0.000000515 0.000000083 14 6 -0.000000162 0.000000933 -0.000002536 15 6 0.000000003 -0.000000995 -0.000001440 16 6 0.000000081 -0.000000530 -0.000000062 17 6 -0.000000326 0.000001927 0.000000313 18 6 0.000000276 -0.000001174 -0.000001342 19 6 -0.000000010 -0.000000212 -0.000000163 20 6 -0.000000327 0.000002289 0.000000416 21 6 0.000000236 -0.000001442 0.000003362 22 6 0.000000372 -0.000002578 -0.000001782 23 6 -0.000000139 0.000001230 0.000000124 24 6 0.000000000 -0.000000612 -0.000001158 25 6 0.000000018 0.000000350 0.000004445 26 6 0.000000096 -0.000001340 -0.000001508 27 6 -0.000000104 0.000000704 -0.000000466 28 6 0.000000118 -0.000000784 -0.000001175 29 6 -0.000000257 0.000001334 -0.000000326 30 6 -0.000000081 0.000000585 -0.000000650 31 6 -0.000000179 0.000001195 -0.000000370 32 1 0.000000145 -0.000001149 -0.000001819 33 1 0.000000183 -0.000001209 0.000001309 34 1 0.000000310 -0.000002128 0.000000834 35 1 -0.000000273 0.000001781 -0.000002230 36 1 -0.000000235 0.000001415 -0.000002547 37 1 -0.000000118 0.000000577 -0.000003638 38 1 -0.000000192 0.000001479 0.000001538 39 1 -0.000000391 0.000002739 0.000000558 40 1 0.000000152 -0.000001042 -0.000000317 41 1 -0.000000481 0.000003388 0.000000610 42 1 0.000000351 -0.000002387 0.000002983 43 1 0.000000487 -0.000003529 -0.000001798 44 1 -0.000000141 0.000001304 0.000005288 45 1 0.000000345 -0.000002415 -0.000001951 46 1 -0.000000176 0.000001355 -0.000000297 47 1 0.000000195 -0.000001373 -0.000001499 48 1 -0.000000334 0.000002413 0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005288 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000058 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 60 DE= 7.28D-12 DEPred=-3.21D-12 R=-2.26D+00 Trust test=-2.26D+00 RLast= 1.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00187 0.00295 0.00324 0.00511 0.00591 Eigenvalues --- 0.00855 0.00999 0.01203 0.01484 0.01516 Eigenvalues --- 0.01743 0.01849 0.01942 0.02089 0.02100 Eigenvalues --- 0.02153 0.02163 0.02183 0.02200 0.02205 Eigenvalues --- 0.02209 0.02216 0.02220 0.02248 0.02257 Eigenvalues --- 0.02268 0.02280 0.02288 0.02323 0.02484 Eigenvalues --- 0.02513 0.02671 0.02766 0.02963 0.03904 Eigenvalues --- 0.04955 0.05161 0.05335 0.05574 0.05619 Eigenvalues --- 0.05689 0.05862 0.06319 0.06474 0.06862 Eigenvalues --- 0.07774 0.08247 0.08349 0.09304 0.12407 Eigenvalues --- 0.14321 0.14918 0.15335 0.15903 0.15966 Eigenvalues --- 0.16000 0.16003 0.16003 0.16006 0.16009 Eigenvalues --- 0.16022 0.16072 0.16142 0.16351 0.17089 Eigenvalues --- 0.17607 0.19383 0.19662 0.21968 0.22023 Eigenvalues --- 0.22725 0.22893 0.23311 0.23992 0.24083 Eigenvalues --- 0.24255 0.24782 0.24845 0.24994 0.25136 Eigenvalues --- 0.25282 0.25858 0.25901 0.26566 0.27489 Eigenvalues --- 0.28624 0.29062 0.29674 0.30785 0.31956 Eigenvalues --- 0.32539 0.32824 0.33245 0.34510 0.34552 Eigenvalues --- 0.34620 0.34709 0.34866 0.35044 0.35083 Eigenvalues --- 0.35482 0.35488 0.35492 0.35607 0.35644 Eigenvalues --- 0.35726 0.35773 0.35992 0.36048 0.36205 Eigenvalues --- 0.36358 0.40066 0.41942 0.42145 0.42582 Eigenvalues --- 0.43043 0.43542 0.44480 0.45863 0.46383 Eigenvalues --- 0.46741 0.46940 0.47447 0.47791 0.47847 Eigenvalues --- 0.48397 0.48991 0.49473 0.50043 0.51853 Eigenvalues --- 0.52368 0.53532 0.54877 0.56375 0.61050 Eigenvalues --- 0.64229 0.65996 1.27866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-8.86878465D-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= 1.86768233D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 -0.00000 -0.00000 3.24296 R3 2.55662 -0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 -0.00000 2.73864 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 -0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 -0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 0.00000 0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 -0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92178 A15 1.94445 0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 -0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 0.00000 -0.00000 -0.00000 1.85629 A18 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 -0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87472 0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A23 1.87827 -0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 -0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 0.00000 0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 0.00000 0.00000 0.00000 0.00000 2.10632 A29 2.03128 -0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A31 1.92868 -0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18366 0.00000 0.00000 -0.00000 -0.00000 2.18366 A39 2.08228 0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 2.04210 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A59 2.25062 -0.00000 0.00000 0.00000 0.00000 2.25062 A60 2.06846 -0.00000 0.00000 0.00000 0.00000 2.06846 A61 2.08445 -0.00000 0.00000 0.00000 0.00000 2.08445 A62 2.13027 0.00000 0.00000 -0.00000 -0.00000 2.13027 A63 2.12162 -0.00000 0.00000 0.00000 0.00000 2.12162 A64 2.08392 0.00000 0.00000 -0.00000 -0.00000 2.08392 A65 2.07764 0.00000 0.00000 -0.00000 -0.00000 2.07764 A66 2.00330 0.00000 0.00000 0.00000 0.00000 2.00330 A67 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A68 2.15632 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10143 0.00000 0.00000 0.00000 0.00000 2.10144 A71 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A72 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A73 2.07690 0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A75 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A76 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A77 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A78 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A79 2.10004 0.00000 0.00000 0.00000 0.00000 2.10004 A80 2.09408 -0.00000 0.00000 0.00000 0.00000 2.09408 A81 2.09658 -0.00000 0.00000 0.00000 0.00000 2.09658 A82 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09249 A83 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D3 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D4 3.12241 -0.00000 0.00000 0.00001 0.00001 3.12242 D5 -2.83878 0.00000 0.00000 -0.00001 -0.00001 -2.83879 D6 -0.75326 -0.00000 0.00000 -0.00001 -0.00001 -0.75327 D7 1.36095 -0.00000 0.00000 -0.00001 -0.00001 1.36094 D8 3.03683 0.00000 0.00000 -0.00001 -0.00001 3.03682 D9 0.01047 0.00000 0.00000 0.00000 0.00000 0.01047 D10 -1.02959 0.00000 0.00000 0.00000 0.00000 -1.02959 D11 1.05562 0.00000 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0.00000 0.00000 3.13876 D30 -0.91472 -0.00000 0.00000 -0.00000 -0.00000 -0.91473 D31 1.25522 0.00000 0.00000 -0.00000 -0.00000 1.25522 D32 -2.98205 -0.00000 0.00000 -0.00000 -0.00000 -2.98206 D33 -2.98531 -0.00000 0.00000 -0.00000 -0.00000 -2.98532 D34 -0.81537 0.00000 0.00000 -0.00000 -0.00000 -0.81537 D35 1.23054 -0.00000 0.00000 -0.00000 -0.00000 1.23054 D36 1.18117 -0.00000 0.00000 -0.00000 -0.00000 1.18117 D37 -2.93207 0.00000 0.00000 -0.00000 -0.00000 -2.93208 D38 -0.88616 -0.00000 0.00000 -0.00000 -0.00000 -0.88617 D39 1.23296 -0.00000 0.00000 0.00001 0.00001 1.23297 D40 -0.85107 -0.00000 0.00000 0.00001 0.00001 -0.85106 D41 -2.95795 0.00000 0.00000 0.00001 0.00001 -2.95794 D42 -2.99575 -0.00000 0.00000 0.00001 0.00001 -2.99575 D43 1.20340 -0.00000 0.00000 0.00001 0.00001 1.20341 D44 -0.90348 0.00000 0.00000 0.00001 0.00001 -0.90347 D45 -0.88602 -0.00000 0.00000 0.00000 0.00000 -0.88602 D46 -2.97005 -0.00000 0.00000 0.00001 0.00001 -2.97005 D47 1.20625 0.00000 0.00000 0.00001 0.00001 1.20626 D48 -3.06601 -0.00000 0.00000 0.00000 0.00000 -3.06601 D49 0.07039 -0.00000 0.00000 0.00001 0.00001 0.07039 D50 1.15480 -0.00000 0.00000 0.00000 0.00000 1.15480 D51 -1.99199 -0.00000 0.00000 0.00000 0.00000 -1.99198 D52 -0.96380 0.00000 0.00000 0.00000 0.00000 -0.96379 D53 2.17261 0.00000 0.00000 0.00001 0.00001 2.17261 D54 1.11837 -0.00000 0.00000 -0.00000 -0.00000 1.11837 D55 -0.98361 -0.00000 0.00000 -0.00000 -0.00000 -0.98362 D56 -3.07213 -0.00000 0.00000 -0.00000 -0.00000 -3.07213 D57 -1.07085 0.00000 0.00000 -0.00000 -0.00000 -1.07085 D58 3.11035 0.00000 0.00000 -0.00000 -0.00000 3.11035 D59 1.02184 0.00000 0.00000 -0.00000 -0.00000 1.02184 D60 -3.12354 -0.00000 0.00000 -0.00000 -0.00000 -3.12354 D61 1.05766 -0.00000 0.00000 -0.00000 -0.00000 1.05766 D62 -1.03085 -0.00000 0.00000 -0.00000 -0.00000 -1.03085 D63 1.93033 -0.00000 0.00000 -0.00001 -0.00001 1.93032 D64 -1.21997 -0.00000 0.00000 -0.00001 -0.00001 -1.21998 D65 -2.17244 -0.00000 0.00000 -0.00001 -0.00001 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-0.00711 0.00000 0.00000 0.00000 0.00000 -0.00711 D85 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D86 -3.12311 -0.00000 0.00000 -0.00001 -0.00001 -3.12311 D87 3.13051 0.00000 0.00000 0.00001 0.00001 3.13051 D88 0.00399 -0.00000 0.00000 -0.00000 -0.00000 0.00398 D89 -2.92815 -0.00000 0.00000 -0.00008 -0.00008 -2.92824 D90 0.21514 -0.00000 0.00000 -0.00009 -0.00009 0.21505 D91 0.22845 -0.00000 0.00000 -0.00009 -0.00009 0.22837 D92 -2.91144 -0.00000 0.00000 -0.00009 -0.00009 -2.91153 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 D95 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D96 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D97 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13912 0.00000 0.00000 -0.00000 -0.00000 3.13912 D101 -3.13027 0.00000 0.00000 -0.00000 -0.00000 -3.13028 D102 0.02489 -0.00000 0.00000 -0.00001 -0.00001 0.02488 D103 0.00963 0.00000 0.00000 -0.00000 -0.00000 0.00963 D104 -3.11839 -0.00000 0.00000 -0.00001 -0.00001 -3.11840 D105 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D106 -0.00718 -0.00000 0.00000 0.00000 0.00000 -0.00717 D107 -0.00762 0.00000 0.00000 0.00000 0.00000 -0.00762 D108 3.13607 -0.00000 0.00000 0.00000 0.00000 3.13607 D109 -0.00514 -0.00000 0.00000 0.00000 0.00000 -0.00514 D110 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D111 3.12309 -0.00000 0.00000 0.00000 0.00000 3.12309 D112 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D113 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D114 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00087 D117 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13339 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000359 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-4.231071D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758882 -1.708875 2.595360 2 9 0 -3.549903 -0.981876 1.771351 3 9 0 -6.992966 -0.952895 -1.393301 4 8 0 -0.814892 0.231227 -1.270354 5 7 0 -2.111736 2.017692 0.699471 6 7 0 1.553708 -1.055943 0.250848 7 7 0 -1.844011 2.724661 -0.422975 8 7 0 -3.651496 3.571078 0.627041 9 7 0 8.626140 1.001673 -1.667511 10 6 0 -1.512631 -0.224601 -0.138022 11 6 0 -0.879754 -1.584667 0.284815 12 6 0 -1.359980 0.815568 0.999509 13 6 0 -2.998396 -0.432605 -0.467553 14 6 0 -0.817417 -2.562670 -0.892893 15 6 0 0.487349 -1.413734 0.896251 16 6 0 -3.943222 -0.796313 0.490251 17 6 0 -3.470645 -0.255227 -1.767952 18 6 0 2.655985 -0.987360 1.076714 19 6 0 -5.286855 -0.977086 0.213061 20 6 0 -4.810278 -0.426536 -2.099281 21 6 0 -3.195507 2.528498 1.301705 22 6 0 2.413455 -1.305265 2.384415 23 6 0 -5.696574 -0.784499 -1.096965 24 6 0 3.950459 -0.574594 0.500782 25 6 0 -2.794247 3.643733 -0.420024 26 6 0 5.148894 -0.723865 1.209507 27 6 0 3.985185 -0.018298 -0.783575 28 6 0 6.353252 -0.318172 0.657543 29 6 0 5.184404 0.388870 -1.346619 30 6 0 6.374178 0.241632 -0.625188 31 6 0 7.619628 0.661777 -1.202102 32 1 0 -1.533293 -2.001973 1.055938 33 1 0 -0.304796 1.077921 1.097350 34 1 0 -1.724105 0.427675 1.949772 35 1 0 -0.155889 -2.176997 -1.669272 36 1 0 -1.812393 -2.713185 -1.318462 37 1 0 -0.436363 -3.529154 -0.554842 38 1 0 -1.006742 1.179360 -1.369348 39 1 0 -2.756406 0.018079 -2.534808 40 1 0 -5.984389 -1.255967 0.992358 41 1 0 -5.164687 -0.286441 -3.113121 42 1 0 -3.603716 2.118340 2.214002 43 1 0 3.097927 -1.312033 3.219589 44 1 0 -2.863490 4.390525 -1.197616 45 1 0 5.150310 -1.171742 2.197067 46 1 0 3.058082 0.092119 -1.333416 47 1 0 7.277053 -0.438396 1.211788 48 1 0 5.203485 0.821358 -2.340511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446701 0.000000 3 F 8.750547 4.676596 0.000000 4 O 4.602663 4.266600 6.291730 0.000000 5 N 5.071700 3.494949 6.085269 2.958627 0.000000 6 N 2.560236 5.325811 8.703993 3.095340 4.804579 7 N 5.961680 4.632878 6.401382 2.827428 1.353280 8 N 7.155671 4.695654 5.976081 4.775043 2.188405 9 N 9.349486 12.806883 15.743316 9.480738 11.042503 10 C 3.851521 2.893035 5.669234 1.405985 2.467428 11 C 2.835344 3.114938 6.370759 2.391700 3.829714 12 C 3.661847 2.936377 6.370521 2.406419 1.449229 13 C 5.012728 2.370348 4.133316 2.419267 2.855183 14 C 3.921937 4.130810 6.401500 2.819281 5.019024 15 C 1.745798 4.153517 7.836424 3.015942 4.309136 16 C 5.232020 1.352905 3.587928 3.733902 3.364037 17 C 6.248239 3.613996 3.610243 2.745408 3.619526 18 C 2.534930 6.244646 9.960142 4.363562 5.648346 19 C 6.539251 2.333515 2.343459 4.864051 4.391659 20 C 7.395917 4.108375 2.353634 4.133144 4.592319 21 C 5.938524 3.559339 5.814108 4.190498 1.340958 22 C 1.716103 6.003504 10.142784 5.112765 5.861607 23 C 7.494041 3.588091 1.340450 4.989246 4.891883 24 C 3.982464 7.618114 11.112571 5.147314 6.596183 25 C 7.097018 5.173915 6.301230 4.035604 2.088803 26 C 4.707763 8.720740 12.419816 6.529062 7.777726 27 C 4.968328 8.014592 11.034720 4.831144 6.596750 28 C 6.081625 9.987670 13.517780 7.443179 8.781459 29 C 6.286889 9.374903 12.251158 6.001851 7.750690 30 C 6.760766 10.282401 13.442375 7.217969 8.770396 31 C 8.192103 11.674822 14.702777 8.445778 10.007694 32 H 2.776652 2.370470 6.075143 3.303773 4.076686 33 H 3.337914 3.902277 7.420187 2.565757 2.075213 34 H 3.338690 2.313485 6.390854 3.351786 2.059530 35 H 4.386688 4.978507 6.951274 2.528431 5.199202 36 H 4.789374 3.945037 5.471979 3.109162 5.151976 37 H 3.829595 4.646927 7.094306 3.846519 5.928548 38 H 5.213275 4.582860 6.354681 0.972400 2.490748 39 H 6.454320 4.491387 4.493804 2.326748 3.856763 40 H 6.945966 2.570735 2.607767 5.835693 5.079377 41 H 8.348577 5.191265 2.597027 4.752314 5.400500 42 H 5.815949 3.132120 5.825130 4.845562 2.128365 43 H 2.453217 6.811757 11.101075 6.152349 6.676724 44 H 8.044310 6.176457 6.755961 4.637003 3.129602 45 H 4.442047 8.712691 12.664825 7.040949 8.071716 46 H 4.895424 7.379601 10.105405 3.875984 5.879411 47 H 6.783432 10.855020 14.514981 8.490524 9.718240 48 H 7.107700 9.837727 12.361173 6.141201 8.011564 6 7 8 9 10 6 N 0.000000 7 N 5.127523 0.000000 8 N 6.974597 2.255207 0.000000 9 N 7.611384 10.683708 12.751751 0.000000 10 C 3.200747 2.981469 4.423489 10.326556 0.000000 11 C 2.490470 4.472254 5.863564 10.043045 1.558557 12 C 3.542968 2.429482 3.603140 10.337805 1.548945 13 C 4.650409 3.361981 4.201685 11.773992 1.536019 14 C 3.033250 5.406532 6.925683 10.123504 2.553374 15 C 1.296797 4.929696 6.484664 8.868313 2.546306 16 C 5.508263 4.199753 4.379261 12.879346 2.574754 17 C 5.473648 3.651662 4.517666 12.162323 2.547829 18 C 1.379048 6.023133 7.795248 6.865113 4.408485 19 C 6.841122 5.095159 4.850935 14.178274 3.864487 20 C 6.813191 4.640990 4.975593 13.519006 3.842108 21 C 6.042149 2.199896 1.322903 12.284087 3.533333 22 C 2.313749 6.499827 7.978140 7.767723 4.790059 23 C 7.379490 5.254589 5.111320 14.444932 4.328792 24 C 2.457352 6.731589 8.659808 5.389629 5.511435 25 C 6.437526 1.321987 1.355175 11.788212 4.084859 26 C 3.735594 7.966056 9.809825 4.831765 6.814764 27 C 2.838805 6.452393 8.555253 4.833234 5.539429 28 C 4.872917 8.810304 10.734159 3.509115 7.906566 29 C 4.221533 7.463756 9.596610 3.510562 6.832812 30 C 5.068340 8.587488 10.638019 2.595271 7.915583 31 C 6.469700 9.717149 11.783380 1.159827 9.236671 32 H 3.327570 4.962338 5.977427 10.938608 2.141265 33 H 2.953638 2.718883 4.199694 9.349432 2.163694 34 H 3.978885 3.304610 3.917325 10.979152 2.197514 35 H 2.804700 5.331910 7.108635 9.339592 2.827954 36 H 4.066918 5.511176 6.830757 11.085350 2.770622 37 H 3.275102 6.411635 7.883352 10.192908 3.500309 38 H 3.765305 1.996145 4.086638 9.639133 1.934734 39 H 5.243137 3.552168 4.839657 11.457837 2.711172 40 H 7.577121 5.915344 5.373659 15.021298 4.726320 41 H 7.552831 5.227859 5.582026 13.926088 4.710897 42 H 6.366245 3.227667 2.152017 12.879536 3.923522 43 H 3.356132 7.347511 8.724723 7.732925 5.806316 44 H 7.160565 2.101073 2.149842 11.988190 4.924119 45 H 4.091054 8.424197 10.120826 5.633835 7.123517 46 H 2.468011 5.638235 7.808008 5.651741 4.735049 47 H 5.836219 9.791383 11.655514 3.490586 8.895293 48 H 4.853892 7.547629 9.735401 3.492851 7.145012 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526252 2.528757 0.000000 14 C 1.532114 3.909994 3.078111 0.000000 15 C 1.507329 2.897080 3.869495 2.494695 0.000000 16 C 3.169943 3.087174 1.393689 3.847566 4.491771 17 C 3.562861 3.641477 1.394819 3.623486 4.909769 18 C 3.672238 4.402781 5.887660 4.292490 2.217509 19 C 4.449364 4.387762 2.448824 4.869609 5.830852 20 C 4.740696 4.801029 2.438337 4.686297 6.165437 21 C 4.828550 2.528757 3.455033 6.032543 5.410085 22 C 3.915560 4.544745 6.179271 4.770780 2.436449 23 C 5.074577 5.075575 2.792875 5.197087 6.527614 24 C 4.939418 5.511991 7.017437 5.350460 3.585204 25 C 5.612329 3.474293 4.081723 6.530766 6.170852 26 C 6.159597 6.691740 8.323202 6.587727 4.722716 27 C 5.221360 5.696095 7.002994 5.436061 4.123580 28 C 7.352504 7.803605 9.419780 7.672034 5.972106 29 C 6.582586 6.965296 8.270780 6.703679 5.508373 30 C 7.535450 7.923777 9.398117 7.723653 6.301569 31 C 8.916106 9.246843 10.699518 9.037500 7.718824 32 H 1.093566 2.823430 2.632578 2.150535 2.110573 33 H 2.842562 1.091703 3.462093 4.180640 2.622266 34 H 2.744909 1.089057 2.864849 4.224334 3.064510 35 H 2.166401 4.186606 3.544980 1.090471 2.752859 36 H 2.171144 4.246147 2.707710 1.092585 3.447077 37 H 2.163944 4.705920 4.019982 1.092507 2.726521 38 H 3.223698 2.422521 2.716312 3.776989 3.753583 39 H 3.747118 3.882962 2.129606 3.621579 4.933984 40 H 5.163909 5.067195 3.424240 5.653251 6.474374 41 H 5.620677 5.709987 3.422457 5.386037 7.020780 42 H 4.985377 2.864709 3.750262 6.271213 5.563167 43 H 4.950674 5.415567 7.178688 5.814337 3.496193 44 H 6.468054 4.457378 4.879935 7.254391 7.021525 45 H 6.339471 6.911398 8.605111 6.862674 4.847050 46 H 4.575679 5.048285 6.140520 4.718205 3.721246 47 H 8.288952 8.730168 10.411776 8.629176 6.866654 48 H 7.048907 7.364431 8.505954 7.056806 6.141189 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627969 6.794391 0.000000 19 C 1.383785 2.782824 7.989663 0.000000 20 C 2.755757 1.390590 8.133053 2.424285 0.000000 21 C 3.503128 4.153025 6.830215 4.224689 4.786065 22 C 6.652385 7.277868 1.367467 8.007325 8.547398 23 C 2.365087 2.384347 8.633150 1.386048 1.385025 24 C 7.896802 7.766720 1.475716 9.250555 9.139626 25 C 4.675762 4.180467 7.307002 5.288275 4.842662 26 C 9.120809 9.131338 2.510310 10.486271 10.498647 27 C 8.067687 7.524263 2.483250 9.374608 8.902690 28 C 10.308927 10.119088 3.780648 11.667211 11.499400 29 C 9.385750 8.689204 3.762905 10.674535 10.056095 30 C 10.429300 9.923373 4.269877 11.754473 11.300949 31 C 11.776655 11.142498 5.705297 13.086859 12.509673 32 H 2.753429 3.844322 4.310444 3.981213 4.814149 33 H 4.137568 4.473236 3.609991 5.461312 5.725488 34 H 2.924523 4.163920 4.685055 4.205081 5.162264 35 H 4.573152 3.832825 4.106374 5.595514 4.991228 36 H 3.389140 2.998900 5.355534 4.175103 3.850422 37 H 4.567133 4.625701 4.322650 5.534438 5.580561 38 H 3.998039 2.878844 4.908509 5.047142 4.192683 39 H 3.350037 1.083006 6.583918 3.865787 2.146102 40 H 2.151686 3.865191 8.644960 1.082420 3.409505 41 H 3.838781 2.163384 8.899939 3.399324 1.083100 42 H 3.403202 4.637616 7.079735 4.051960 5.151368 43 H 7.569216 8.314959 2.211931 8.913808 9.571530 44 H 5.560396 4.719844 8.034851 6.055902 5.273239 45 H 9.259940 9.533218 2.740592 10.625845 10.873235 46 H 7.289261 6.552385 2.671270 8.554108 7.922540 47 H 11.249147 11.154615 4.655521 12.615048 12.532633 48 H 9.710424 8.759417 4.630188 10.945427 10.094101 21 22 23 24 25 21 C 0.000000 22 C 6.879714 0.000000 23 C 4.794257 8.841028 0.000000 24 C 7.831698 2.538570 9.780701 0.000000 25 C 2.090241 7.712173 5.337694 8.008322 0.000000 26 C 8.956305 3.033325 11.088177 1.400292 9.210036 27 C 7.899171 3.763347 9.717084 1.400087 7.713840 28 C 9.984852 4.413438 12.185814 2.421515 10.026693 29 C 9.045139 4.946602 10.946908 2.421523 8.666694 30 C 10.026044 5.209408 12.123472 2.794360 9.781432 31 C 11.257036 6.620922 13.394925 4.229802 10.860594 32 H 4.832031 4.222212 4.842534 5.693606 5.970131 33 H 3.240702 3.837316 6.111865 4.603683 3.883707 34 H 2.645462 4.506817 5.150969 5.941784 4.135718 35 H 6.340952 4.877891 5.741583 4.913138 6.511716 36 H 6.021089 5.792351 4.342321 6.410436 6.494738 37 H 6.910485 4.659010 5.957924 5.393327 7.551695 38 H 3.707478 5.653481 5.091705 5.581002 3.188969 39 H 4.605849 7.257924 3.369882 7.385670 4.197513 40 H 4.711234 8.512581 2.161109 9.970312 6.014889 41 H 5.593947 9.417491 2.143793 9.809649 5.321468 42 H 1.080347 6.925060 4.875349 8.200767 3.149627 43 H 7.618088 1.079845 9.810921 2.943220 8.516109 44 H 3.134324 8.550972 5.900624 8.600399 1.080344 45 H 9.173119 2.746507 11.342640 2.161854 9.651629 46 H 7.210214 4.023741 8.801611 2.145955 6.906374 47 H 10.885085 5.077510 13.182000 3.404454 10.988980 48 H 9.312526 5.884872 11.087672 3.404659 8.695849 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721135 2.454036 2.454726 1.435444 32 H 6.805055 6.145923 8.074125 7.524352 8.389759 33 H 5.744714 4.810770 6.817045 6.048065 6.948037 34 H 7.008006 6.345554 8.214002 7.654749 8.499836 35 H 6.208034 4.753202 7.158087 5.933507 7.041424 36 H 7.668608 6.415640 8.736043 7.653673 8.731067 37 H 6.494433 5.650532 7.607835 6.897162 7.785065 38 H 6.940073 5.166899 7.779485 6.241448 7.477372 39 H 8.778619 6.965428 9.658677 8.037770 9.330820 40 H 11.148106 10.201870 12.377760 11.529017 12.553623 41 H 11.191354 9.445572 12.119481 10.520468 11.815840 42 H 9.257176 8.434577 10.368238 9.638471 10.542362 43 H 2.931354 4.299570 4.260162 5.300634 5.284885 44 H 9.805586 8.155580 10.514835 8.989106 10.142756 45 H 1.084376 3.401791 2.132085 3.872258 3.385351 46 H 3.391723 1.083529 3.871744 2.146970 3.394177 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796443 0.000000 33 H 8.261789 3.316122 0.000000 34 H 9.863795 2.595870 1.778730 0.000000 35 H 8.290691 3.058537 4.274443 4.726637 0.000000 36 H 10.018330 2.494292 4.741464 4.533669 1.776111 37 H 9.103947 2.475914 4.896140 4.856735 1.774528 38 H 8.643502 4.034867 2.566636 3.477959 3.475491 39 H 10.481057 4.297682 4.508463 4.620051 3.511439 40 H 13.912681 4.513626 6.141322 4.679884 6.473329 41 H 12.961089 5.788879 6.573286 6.162828 5.544994 42 H 11.821793 4.754444 3.634867 2.541870 6.739232 43 H 6.625184 5.158062 4.668436 5.281194 5.936029 44 H 11.126515 6.907384 4.773587 5.187333 7.119403 45 H 4.584068 6.830960 6.002378 7.062356 6.641902 46 H 4.598854 5.583454 4.264900 5.810441 3.948581 47 H 2.674809 8.949373 7.732836 9.072791 8.159159 48 H 2.675666 8.055510 6.498144 8.158003 6.177668 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975370 4.812365 0.000000 39 H 3.135356 4.678219 2.401707 0.000000 40 H 4.986875 6.192076 6.023740 4.948128 0.000000 41 H 4.510849 6.278299 4.741078 2.495394 4.297308 42 H 6.247461 7.042217 4.523976 5.261200 4.306503 43 H 6.831426 5.626114 6.641814 8.315979 9.351586 44 H 7.182067 8.308154 3.713298 4.573602 6.813139 45 H 7.950738 6.658927 7.493750 9.290989 11.199997 46 H 5.620630 5.092243 4.207871 5.937769 9.433602 47 H 9.705404 8.495326 8.826135 10.719873 13.288432 48 H 7.922129 7.343259 6.295891 8.002680 11.857142 41 42 43 44 45 41 H 0.000000 42 H 6.049615 0.000000 43 H 10.460681 7.595438 0.000000 44 H 5.553258 4.165321 9.357850 0.000000 45 H 11.635335 9.351892 2.297283 10.328779 0.000000 46 H 8.421673 7.814684 4.764776 7.318452 4.294074 47 H 13.172882 11.221964 4.718009 11.487137 2.455934 48 H 10.455770 9.999627 6.316601 8.895012 4.956298 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479674 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833376 0.0627950 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6010197291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5588808137 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2390 902. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 263 161. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002729 -0.000002157 2 9 0.000000176 -0.000001892 -0.000000315 3 9 -0.000000690 0.000001528 0.000000031 4 8 -0.000000183 0.000001296 0.000000377 5 7 -0.000000725 -0.000000547 0.000002805 6 7 -0.000000250 -0.000000530 -0.000000919 7 7 0.000000041 0.000000317 0.000002960 8 7 0.000000509 -0.000001017 0.000004311 9 7 -0.000000761 0.000001563 0.000000008 10 6 -0.000000026 -0.000000020 0.000000438 11 6 0.000000179 -0.000000213 -0.000001496 12 6 0.000000376 -0.000001186 0.000000768 13 6 -0.000000321 0.000000491 -0.000000115 14 6 -0.000000261 0.000001014 -0.000002614 15 6 0.000000382 -0.000000854 -0.000001468 16 6 0.000000578 -0.000000434 -0.000000031 17 6 -0.000000126 0.000002071 0.000000504 18 6 0.000000007 -0.000001108 -0.000001421 19 6 -0.000000575 -0.000000159 -0.000000565 20 6 -0.000000519 0.000002180 0.000000355 21 6 0.000000637 -0.000001589 0.000003394 22 6 0.000000536 -0.000002670 -0.000001471 23 6 0.000000593 0.000001240 0.000000559 24 6 0.000000313 -0.000000744 -0.000001167 25 6 -0.000000050 0.000000662 0.000004806 26 6 0.000000330 -0.000001249 -0.000001724 27 6 -0.000000193 0.000000930 -0.000000610 28 6 -0.000000309 -0.000000820 -0.000001469 29 6 0.000000007 0.000001263 0.000000049 30 6 -0.000000206 0.000000572 -0.000000601 31 6 0.000000542 0.000001367 -0.000000627 32 1 0.000000324 -0.000001384 -0.000001744 33 1 0.000000246 -0.000001122 0.000001399 34 1 0.000000155 -0.000002057 0.000000766 35 1 -0.000000322 0.000001738 -0.000002140 36 1 -0.000000295 0.000001405 -0.000002581 37 1 -0.000000096 0.000000541 -0.000003717 38 1 -0.000000050 0.000001628 0.000001540 39 1 -0.000000395 0.000002687 0.000000580 40 1 0.000000276 -0.000001041 -0.000000257 41 1 -0.000000497 0.000003392 0.000000624 42 1 0.000000160 -0.000002202 0.000002958 43 1 0.000000579 -0.000003499 -0.000001840 44 1 -0.000000199 0.000001295 0.000005281 45 1 0.000000306 -0.000002596 -0.000001826 46 1 -0.000000254 0.000001403 -0.000000305 47 1 0.000000234 -0.000001443 -0.000001488 48 1 -0.000000368 0.000002521 0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005281 RMS 0.000001467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000554 RMS 0.000000136 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 61 DE= 7.96D-11 DEPred=-4.23D-11 R=-1.88D+00 Trust test=-1.88D+00 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00149 0.00293 0.00345 0.00412 0.00593 Eigenvalues --- 0.00815 0.01007 0.01173 0.01478 0.01513 Eigenvalues --- 0.01744 0.01853 0.01942 0.02094 0.02100 Eigenvalues --- 0.02151 0.02162 0.02179 0.02197 0.02205 Eigenvalues --- 0.02211 0.02216 0.02220 0.02248 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02321 0.02476 Eigenvalues --- 0.02512 0.02672 0.02788 0.03008 0.03900 Eigenvalues --- 0.04959 0.05151 0.05329 0.05541 0.05620 Eigenvalues --- 0.05695 0.05938 0.06362 0.06476 0.06931 Eigenvalues --- 0.07766 0.08261 0.08357 0.09318 0.12399 Eigenvalues --- 0.14458 0.14991 0.15311 0.15910 0.15980 Eigenvalues --- 0.16000 0.16003 0.16003 0.16006 0.16012 Eigenvalues --- 0.16022 0.16077 0.16142 0.16324 0.17131 Eigenvalues --- 0.17582 0.19347 0.20281 0.21982 0.22077 Eigenvalues --- 0.22747 0.23006 0.23306 0.24030 0.24072 Eigenvalues --- 0.24233 0.24774 0.24840 0.24989 0.25158 Eigenvalues --- 0.25294 0.25880 0.25908 0.26562 0.27443 Eigenvalues --- 0.28511 0.29063 0.29682 0.30933 0.31995 Eigenvalues --- 0.32580 0.32909 0.33045 0.34512 0.34553 Eigenvalues --- 0.34625 0.34707 0.34884 0.35033 0.35051 Eigenvalues --- 0.35480 0.35489 0.35511 0.35622 0.35641 Eigenvalues --- 0.35724 0.35766 0.35991 0.36051 0.36217 Eigenvalues --- 0.36313 0.40040 0.41975 0.42141 0.42589 Eigenvalues --- 0.43126 0.43537 0.44578 0.45890 0.46345 Eigenvalues --- 0.46775 0.47072 0.47520 0.47792 0.47844 Eigenvalues --- 0.48427 0.48921 0.49465 0.50081 0.52027 Eigenvalues --- 0.52379 0.53550 0.54947 0.56376 0.60925 Eigenvalues --- 0.64304 0.65624 1.28101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.36842467D-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: 0.49034 0.50966 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24296 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73864 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 -0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 -0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 0.00000 0.00000 -0.00000 0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 -0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 0.00000 -0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 -0.00000 -0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 0.00000 0.00000 1.87569 A3 2.09721 -0.00000 -0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 0.00000 -0.00000 0.00000 -0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 -0.00000 -0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92178 -0.00000 -0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 -0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85629 0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 -0.00000 -0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 -0.00000 -0.00000 -0.00000 1.87472 A21 1.93250 -0.00000 -0.00000 0.00000 0.00000 1.93250 A22 1.89715 0.00000 -0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 -0.00000 -0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A25 1.94837 0.00000 -0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 -0.00000 0.00000 0.00000 0.00000 1.90769 A27 2.14558 -0.00000 -0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 0.00000 -0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 0.00000 0.00000 0.00000 0.00000 2.03128 A30 1.92431 -0.00000 -0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 -0.00000 -0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 0.00000 0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 -0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 -0.00000 0.00000 -0.00000 1.89261 A36 1.98573 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.552230D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758882 -1.708871 2.595363 2 9 0 -3.549900 -0.981886 1.771356 3 9 0 -6.992975 -0.952893 -1.393283 4 8 0 -0.814896 0.231209 -1.270361 5 7 0 -2.111734 2.017690 0.699449 6 7 0 1.553708 -1.055948 0.250849 7 7 0 -1.844001 2.724648 -0.423002 8 7 0 -3.651468 3.571100 0.627017 9 7 0 8.626135 1.001700 -1.667498 10 6 0 -1.512633 -0.224612 -0.138025 11 6 0 -0.879755 -1.584674 0.284819 12 6 0 -1.359983 0.815564 0.999499 13 6 0 -2.998400 -0.432616 -0.467551 14 6 0 -0.817419 -2.562683 -0.892886 15 6 0 0.487349 -1.413737 0.896253 16 6 0 -3.943223 -0.796322 0.490257 17 6 0 -3.470653 -0.255235 -1.767948 18 6 0 2.655984 -0.987361 1.076715 19 6 0 -5.286857 -0.977090 0.213072 20 6 0 -4.810288 -0.426541 -2.099272 21 6 0 -3.195493 2.528517 1.301685 22 6 0 2.413455 -1.305262 2.384416 23 6 0 -5.696580 -0.784501 -1.096952 24 6 0 3.950458 -0.574593 0.500783 25 6 0 -2.794222 3.643736 -0.420051 26 6 0 5.148898 -0.723910 1.209489 27 6 0 3.985177 -0.018246 -0.783553 28 6 0 6.353255 -0.318210 0.657528 29 6 0 5.184396 0.388928 -1.346592 30 6 0 6.374176 0.241645 -0.625180 31 6 0 7.619626 0.661798 -1.202091 32 1 0 -1.533291 -2.001980 1.055945 33 1 0 -0.304799 1.077915 1.097346 34 1 0 -1.724116 0.427680 1.949761 35 1 0 -0.155893 -2.177012 -1.669267 36 1 0 -1.812397 -2.713198 -1.318453 37 1 0 -0.436365 -3.529166 -0.554833 38 1 0 -1.006736 1.179344 -1.369356 39 1 0 -2.756416 0.018068 -2.534806 40 1 0 -5.984388 -1.255969 0.992373 41 1 0 -5.164701 -0.286444 -3.113110 42 1 0 -3.603706 2.118373 2.213987 43 1 0 3.097928 -1.312022 3.219590 44 1 0 -2.863458 4.390524 -1.197648 45 1 0 5.150317 -1.171829 2.197030 46 1 0 3.058070 0.092204 -1.333380 47 1 0 7.277061 -0.438470 1.211759 48 1 0 5.203472 0.821455 -2.340468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446695 0.000000 3 F 8.750548 4.676596 0.000000 4 O 4.602663 4.266602 6.291731 0.000000 5 N 5.071704 3.494963 6.085262 2.958624 0.000000 6 N 2.560235 5.325809 8.703998 3.095341 4.804576 7 N 5.961679 4.632893 6.401382 2.827422 1.353280 8 N 7.155674 4.695691 5.976102 4.775046 2.188404 9 N 9.349484 12.806880 15.743324 9.480741 11.042486 10 C 3.851521 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114935 6.370765 2.391699 3.829715 12 C 3.661850 2.936380 6.370514 2.406420 1.449229 13 C 5.012727 2.370349 4.133316 2.419268 2.855182 14 C 3.921938 4.130805 6.401509 2.819277 5.019023 15 C 1.745798 4.153514 7.836428 3.015942 4.309136 16 C 5.232017 1.352905 3.587929 3.733902 3.364042 17 C 6.248240 3.613997 3.610243 2.745409 3.619517 18 C 2.534929 6.244642 9.960146 4.363563 5.648344 19 C 6.539249 2.333515 2.343459 4.864052 4.391660 20 C 7.395919 4.108375 2.353634 4.133144 4.592308 21 C 5.938530 3.559371 5.814116 4.190500 1.340958 22 C 1.716103 6.003501 10.142786 5.112768 5.861609 23 C 7.494040 3.588090 1.340451 4.989247 4.891877 24 C 3.982463 7.618111 11.112575 5.147316 6.596178 25 C 7.097019 5.173944 6.301246 4.035604 2.088803 26 C 4.707763 8.720741 12.419820 6.529069 7.777742 27 C 4.968326 8.014583 11.034725 4.831139 6.596715 28 C 6.081624 9.987670 13.517785 7.443185 8.781470 29 C 6.286887 9.374895 12.251165 6.001849 7.750655 30 C 6.760764 10.282397 13.442382 7.217972 8.770384 31 C 8.192102 11.674818 14.702785 8.445781 10.007679 32 H 2.776649 2.370468 6.075151 3.303774 4.076694 33 H 3.337911 3.902275 7.420183 2.565764 2.075213 34 H 3.338702 2.313480 6.390837 3.351786 2.059529 35 H 4.386689 4.978504 6.951283 2.528426 5.199198 36 H 4.789374 3.945032 5.471989 3.109156 5.151973 37 H 3.829598 4.646923 7.094316 3.846516 5.928549 38 H 5.213270 4.582867 6.354689 0.972400 2.490742 39 H 6.454322 4.491387 4.493804 2.326747 3.856749 40 H 6.945962 2.570733 2.607769 5.835693 5.079380 41 H 8.348580 5.191265 2.597027 4.752314 5.400486 42 H 5.815962 3.132159 5.825136 4.845568 2.128366 43 H 2.453219 6.811754 11.101077 6.152351 6.676726 44 H 8.044308 6.176486 6.755982 4.637003 3.129602 45 H 4.442048 8.712695 12.664827 7.040958 8.071751 46 H 4.895422 7.379588 10.105411 3.875971 5.879350 47 H 6.783431 10.855023 14.514986 8.490533 9.718263 48 H 7.107697 9.837716 12.361182 6.141195 8.011511 6 7 8 9 10 6 N 0.000000 7 N 5.127514 0.000000 8 N 6.974592 2.255207 0.000000 9 N 7.611386 10.683683 12.751712 0.000000 10 C 3.200748 2.981468 4.423498 10.326555 0.000000 11 C 2.490471 4.472253 5.863575 10.043048 1.558557 12 C 3.542969 2.429482 3.603141 10.337798 1.548944 13 C 4.650411 3.361984 4.201704 11.773995 1.536020 14 C 3.033253 5.406527 6.925693 10.123516 2.553373 15 C 1.296796 4.929692 6.484666 8.868314 2.546306 16 C 5.508263 4.199762 4.379292 12.879346 2.574754 17 C 5.473653 3.651655 4.517676 12.162330 2.547829 18 C 1.379048 6.023124 7.795239 6.865112 4.408486 19 C 6.841124 5.095166 4.850967 14.178276 3.864487 20 C 6.813197 4.640984 4.975605 13.519015 3.842108 21 C 6.042148 2.199896 1.322903 12.284059 3.533342 22 C 2.313749 6.499824 7.978136 7.767720 4.790061 23 C 7.379493 5.254589 5.111342 14.444937 4.328791 24 C 2.457353 6.731577 8.659791 5.389629 5.511436 25 C 6.437517 1.321988 1.355175 11.788174 4.084866 26 C 3.735590 7.966066 9.809833 4.831766 6.814769 27 C 2.838812 6.452347 8.555201 4.833234 5.539423 28 C 4.872915 8.810309 10.734158 3.509116 7.906570 29 C 4.221538 7.463711 9.596554 3.510561 6.832808 30 C 5.068342 8.587469 10.637989 2.595271 7.915584 31 C 6.469702 9.717127 11.783345 1.159827 9.236672 32 H 3.327569 4.962342 5.977448 10.938609 2.141268 33 H 2.953637 2.718884 4.199688 9.349425 2.163696 34 H 3.978892 3.304609 3.917324 10.979152 2.197512 35 H 2.804704 5.331900 7.108640 9.339606 2.827952 36 H 4.066921 5.511171 6.830771 11.085362 2.770619 37 H 3.275106 6.411631 7.883365 10.192923 3.500308 38 H 3.765297 1.996137 4.086638 9.639121 1.934735 39 H 5.243143 3.552154 4.839657 11.457846 2.711172 40 H 7.577120 5.915353 5.373695 15.021297 4.726319 41 H 7.552838 5.227849 5.582031 13.926100 4.710898 42 H 6.366250 3.227668 2.152016 12.879514 3.923534 43 H 3.356132 7.347506 8.724716 7.732918 5.806316 44 H 7.160555 2.101074 2.149841 11.988146 4.924125 45 H 4.091045 8.424227 10.120857 5.633837 7.123525 46 H 2.468023 5.638160 7.807930 5.651741 4.735036 47 H 5.836215 9.791401 11.655528 3.490588 8.895300 48 H 4.853900 7.547563 9.735322 3.492850 7.145004 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909993 3.078111 0.000000 15 C 1.507329 2.897081 3.869496 2.494697 0.000000 16 C 3.169943 3.087172 1.393689 3.847566 4.491770 17 C 3.562866 3.641470 1.394819 3.623492 4.909773 18 C 3.672238 4.402783 5.887661 4.292493 2.217508 19 C 4.449366 4.387758 2.448824 4.869612 5.830853 20 C 4.740701 4.801021 2.438337 4.686306 6.165442 21 C 4.828561 2.528758 3.455047 6.032553 5.410089 22 C 3.915560 4.544748 6.179272 4.770783 2.436449 23 C 5.074582 5.075568 2.792874 5.197094 6.527617 24 C 4.939419 5.511990 7.017439 5.350464 3.585204 25 C 5.612335 3.474294 4.081738 6.530770 6.170851 26 C 6.159593 6.691756 8.323207 6.587716 4.722713 27 C 5.221367 5.696073 7.002992 5.436087 4.123584 28 C 7.352501 7.803616 9.419784 7.672028 5.972104 29 C 6.582593 6.965275 8.270780 6.703704 5.508376 30 C 7.535453 7.923773 9.398120 7.723663 6.301570 31 C 8.916109 9.246838 10.699521 9.037511 7.718825 32 H 1.093567 2.823434 2.632582 2.150535 2.110572 33 H 2.842562 1.091703 3.462093 4.180640 2.622264 34 H 2.744913 1.089057 2.864839 4.224335 3.064519 35 H 2.166401 4.186605 3.544980 1.090471 2.752861 36 H 2.171144 4.246144 2.707709 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223696 2.422518 2.716320 3.776987 3.753577 39 H 3.747123 3.882955 2.129605 3.621586 4.933988 40 H 5.163909 5.067191 3.424239 5.653253 6.474373 41 H 5.620684 5.709978 3.422457 5.386048 7.020786 42 H 4.985394 2.864713 3.750277 6.271230 5.563178 43 H 4.950675 5.415570 7.178689 5.814341 3.496193 44 H 6.468059 4.457379 4.879952 7.254394 7.021522 45 H 6.339461 6.911427 8.605116 6.862648 4.847042 46 H 4.575691 5.048243 6.140514 4.718249 3.721253 47 H 8.288947 8.730188 10.411782 8.629161 6.866650 48 H 7.048918 7.364398 8.505952 7.056842 6.141194 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627968 6.794395 0.000000 19 C 1.383786 2.782825 7.989663 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503151 4.153028 6.830212 4.224709 4.786067 22 C 6.652384 7.277872 1.367467 8.007325 8.547401 23 C 2.365087 2.384347 8.633152 1.386047 1.385025 24 C 7.896801 7.766725 1.475716 9.250555 9.139631 25 C 4.675786 4.180474 7.306991 5.288299 4.842670 26 C 9.120811 9.131344 2.510309 10.486273 10.498652 27 C 8.067683 7.524267 2.483250 9.374607 8.902697 28 C 10.308929 10.119094 3.780647 11.667214 11.499407 29 C 9.385747 8.689210 3.762905 10.674535 10.056103 30 C 10.429299 9.923380 4.269877 11.754475 11.300958 31 C 11.776655 11.142506 5.705297 13.086861 12.509682 32 H 2.753432 3.844328 4.310442 3.981218 4.814157 33 H 4.137565 4.473235 3.609990 5.461309 5.725485 34 H 2.924511 4.163908 4.685065 4.205067 5.162249 35 H 4.573152 3.832832 4.106378 5.595517 4.991236 36 H 3.389139 2.998906 5.355537 4.175107 3.850432 37 H 4.567133 4.625708 4.322655 5.534442 5.580571 38 H 3.998046 2.878851 4.908501 5.047150 4.192690 39 H 3.350037 1.083006 6.583923 3.865787 2.146102 40 H 2.151686 3.865191 8.644958 1.082420 3.409506 41 H 3.838781 2.163384 8.899945 3.399324 1.083099 42 H 3.403228 4.637620 7.079738 4.051980 5.151371 43 H 7.569215 8.314962 2.211931 8.913807 9.571533 44 H 5.560421 4.719852 8.034837 6.055929 5.273252 45 H 9.259943 9.533222 2.740590 10.625847 10.873238 46 H 7.289254 6.552388 2.671271 8.554105 7.922546 47 H 11.249150 11.154622 4.655520 12.615052 12.532640 48 H 9.710419 8.759423 4.630188 10.945426 10.094110 21 22 23 24 25 21 C 0.000000 22 C 6.879714 0.000000 23 C 4.794266 8.841029 0.000000 24 C 7.831689 2.538569 9.780704 0.000000 25 C 2.090242 7.712167 5.337711 8.008305 0.000000 26 C 8.956318 3.033327 11.088180 1.400292 9.210043 27 C 7.899129 3.763342 9.717087 1.400087 7.713786 28 C 9.984858 4.413438 12.185818 2.421515 10.026691 29 C 9.045096 4.946597 10.946913 2.421522 8.666638 30 C 10.026024 5.209405 12.123477 2.794359 9.781402 31 C 11.257012 6.620919 13.394931 4.229803 10.860560 32 H 4.832050 4.222210 4.842541 5.693605 5.970144 33 H 3.240696 3.837315 6.111861 4.603681 3.883704 34 H 2.645462 4.506829 5.150953 5.941791 4.135717 35 H 6.340957 4.877894 5.741589 4.913144 6.511715 36 H 6.021101 5.792353 4.342328 6.410440 6.494745 37 H 6.910497 4.659014 5.957931 5.393333 7.551700 38 H 3.707477 5.653475 5.091712 5.580993 3.188968 39 H 4.605845 7.257928 3.369882 7.385676 4.197509 40 H 4.711257 8.512578 2.161110 9.970311 6.014916 41 H 5.593944 9.417496 2.143793 9.809657 5.321470 42 H 1.080347 6.925067 4.875358 8.200764 3.149627 43 H 7.618087 1.079845 9.810922 2.943217 8.516101 44 H 3.134324 8.550963 5.900644 8.600378 1.080344 45 H 9.173154 2.746513 11.342642 2.161853 9.651657 46 H 7.210148 4.023735 8.801614 2.145956 6.906292 47 H 10.885104 5.077511 13.182005 3.404454 10.988992 48 H 9.312463 5.884866 11.087677 3.404658 8.695768 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805048 6.145928 8.074120 7.524357 8.389760 33 H 5.744733 4.810742 6.817059 6.048041 6.948032 34 H 7.008030 6.345540 8.214021 7.654737 8.499840 35 H 6.208023 4.753232 7.158081 5.933536 7.041436 36 H 7.668597 6.415664 8.736037 7.653698 8.731077 37 H 6.494417 5.650566 7.607824 6.897195 7.785077 38 H 6.940075 5.166873 7.779485 6.241425 7.477362 39 H 8.778625 6.965435 9.658685 8.037779 9.330829 40 H 11.148106 10.201867 12.377760 11.529015 12.553622 41 H 11.191360 9.445582 12.119489 10.520481 11.815852 42 H 9.257195 8.434543 10.368248 9.638436 10.542348 43 H 2.931358 4.299561 4.260162 5.300623 5.284879 44 H 9.805589 8.155521 10.514830 8.989044 10.142721 45 H 1.084376 3.401791 2.132086 3.872258 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394177 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261783 3.316122 0.000000 34 H 9.863797 2.595876 1.778730 0.000000 35 H 8.290705 3.058536 4.274444 4.726639 0.000000 36 H 10.018343 2.494292 4.741463 4.533666 1.776111 37 H 9.103961 2.475913 4.896141 4.856740 1.774527 38 H 8.643491 4.034869 2.566636 3.477955 3.475486 39 H 10.481067 4.297688 4.508462 4.620040 3.511446 40 H 13.912681 4.513628 6.141316 4.679870 6.473330 41 H 12.961102 5.788888 6.573284 6.162813 5.545005 42 H 11.821775 4.754470 3.634863 2.541872 6.739244 43 H 6.625178 5.158061 4.668434 5.281206 5.936033 44 H 11.126475 6.907397 4.773585 5.187332 7.119400 45 H 4.584070 6.830947 6.002412 7.062394 6.641876 46 H 4.598855 5.583464 4.264849 5.810410 3.948635 47 H 2.674810 8.949365 7.732859 9.072820 8.159145 48 H 2.675666 8.055519 6.498106 8.157978 6.177711 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975370 4.812363 0.000000 39 H 3.135363 4.678226 2.401712 0.000000 40 H 4.986877 6.192078 6.023748 4.948128 0.000000 41 H 4.510861 6.278311 4.741085 2.495395 4.297308 42 H 6.247479 7.042237 4.523977 5.261199 4.306527 43 H 6.831429 5.626120 6.641807 8.315983 9.351583 44 H 7.182074 8.308157 3.713297 4.573600 6.813170 45 H 7.950712 6.658889 7.493759 9.290994 11.199997 46 H 5.620672 5.092301 4.207827 5.937775 9.433596 47 H 9.705391 8.495304 8.826141 10.719880 13.288433 48 H 7.922166 7.343307 6.295858 8.002689 11.857139 41 42 43 44 45 41 H 0.000000 42 H 6.049612 0.000000 43 H 10.460685 7.595442 0.000000 44 H 5.553264 4.165320 9.357839 0.000000 45 H 11.635338 9.351932 2.297299 10.328805 0.000000 46 H 8.421684 7.814629 4.764764 7.318365 4.294074 47 H 13.172890 11.221987 4.718012 11.487147 2.455935 48 H 10.455785 9.999572 6.316588 8.894923 4.956298 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833372 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6005698148 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5584309542 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3061 377. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000439 -0.000002807 -0.000001846 2 9 0.000000271 -0.000001889 -0.000000416 3 9 -0.000000186 0.000001551 0.000000184 4 8 -0.000000151 0.000001336 0.000000526 5 7 0.000000130 -0.000000773 0.000002692 6 7 0.000000004 -0.000000294 -0.000001353 7 7 0.000000015 0.000000490 0.000003309 8 7 0.000000091 -0.000000780 0.000004583 9 7 -0.000000241 0.000001683 -0.000000165 10 6 -0.000000076 0.000000159 0.000000048 11 6 0.000000011 -0.000000375 -0.000001519 12 6 0.000000169 -0.000001108 0.000001227 13 6 -0.000000058 0.000000525 0.000000055 14 6 -0.000000164 0.000000975 -0.000002543 15 6 0.000000158 -0.000000987 -0.000001464 16 6 0.000000007 -0.000000520 -0.000000150 17 6 -0.000000204 0.000001902 0.000000444 18 6 0.000000076 -0.000001246 -0.000001422 19 6 0.000000143 -0.000000199 -0.000000035 20 6 -0.000000340 0.000002285 0.000000384 21 6 0.000000184 -0.000001346 0.000003316 22 6 0.000000339 -0.000002650 -0.000001588 23 6 -0.000000263 0.000001215 0.000000073 24 6 0.000000135 -0.000000586 -0.000001122 25 6 -0.000000009 0.000000495 0.000004399 26 6 0.000000239 -0.000001430 -0.000001446 27 6 -0.000000130 0.000000822 -0.000000586 28 6 0.000000106 -0.000000819 -0.000001230 29 6 -0.000000183 0.000001399 -0.000000302 30 6 -0.000000101 0.000000594 -0.000000657 31 6 -0.000000194 0.000001185 -0.000000373 32 1 0.000000154 -0.000001152 -0.000001824 33 1 0.000000200 -0.000001208 0.000001305 34 1 0.000000319 -0.000002093 0.000000830 35 1 -0.000000284 0.000001769 -0.000002221 36 1 -0.000000212 0.000001418 -0.000002534 37 1 -0.000000118 0.000000582 -0.000003636 38 1 -0.000000222 0.000001435 0.000001514 39 1 -0.000000407 0.000002730 0.000000539 40 1 0.000000127 -0.000001033 -0.000000331 41 1 -0.000000487 0.000003381 0.000000584 42 1 0.000000409 -0.000002362 0.000002899 43 1 0.000000492 -0.000003535 -0.000001809 44 1 -0.000000139 0.000001299 0.000005265 45 1 0.000000332 -0.000002439 -0.000001988 46 1 -0.000000216 0.000001371 -0.000000282 47 1 0.000000191 -0.000001401 -0.000001506 48 1 -0.000000355 0.000002432 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005265 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000026 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 62 DE= -5.91D-11 DEPred=-5.55D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00165 0.00292 0.00322 0.00451 0.00590 Eigenvalues --- 0.00831 0.00995 0.01200 0.01471 0.01514 Eigenvalues --- 0.01742 0.01849 0.01942 0.02092 0.02100 Eigenvalues --- 0.02153 0.02163 0.02185 0.02199 0.02205 Eigenvalues --- 0.02210 0.02216 0.02220 0.02247 0.02254 Eigenvalues --- 0.02268 0.02279 0.02287 0.02322 0.02486 Eigenvalues --- 0.02513 0.02666 0.02764 0.02979 0.03898 Eigenvalues --- 0.04954 0.05185 0.05337 0.05547 0.05620 Eigenvalues --- 0.05694 0.05902 0.06351 0.06485 0.06857 Eigenvalues --- 0.07762 0.08260 0.08384 0.09316 0.12409 Eigenvalues --- 0.14370 0.15226 0.15355 0.15902 0.15967 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16010 Eigenvalues --- 0.16021 0.16072 0.16142 0.16348 0.17113 Eigenvalues --- 0.17613 0.19401 0.20292 0.21978 0.22042 Eigenvalues --- 0.22745 0.22936 0.23305 0.23967 0.24091 Eigenvalues --- 0.24218 0.24768 0.24844 0.24985 0.25121 Eigenvalues --- 0.25335 0.25867 0.25901 0.26552 0.27520 Eigenvalues --- 0.28642 0.29050 0.29669 0.30954 0.31982 Eigenvalues --- 0.32555 0.32942 0.33250 0.34511 0.34549 Eigenvalues --- 0.34623 0.34710 0.34884 0.35059 0.35173 Eigenvalues --- 0.35481 0.35489 0.35503 0.35618 0.35643 Eigenvalues --- 0.35725 0.35783 0.35982 0.36050 0.36222 Eigenvalues --- 0.36344 0.40083 0.41973 0.42150 0.42588 Eigenvalues --- 0.43106 0.43536 0.44514 0.45887 0.46350 Eigenvalues --- 0.46743 0.47058 0.47455 0.47787 0.47850 Eigenvalues --- 0.48434 0.48886 0.49496 0.50046 0.52036 Eigenvalues --- 0.52364 0.53537 0.54905 0.56417 0.61096 Eigenvalues --- 0.64327 0.65967 1.28062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-9.23978662D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65058634D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 -0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 0.00000 0.00000 0.00000 0.00000 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D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.586351D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708867 2.595366 2 9 0 -3.549901 -0.981878 1.771358 3 9 0 -6.992973 -0.952894 -1.393284 4 8 0 -0.814894 0.231210 -1.270359 5 7 0 -2.111736 2.017692 0.699449 6 7 0 1.553708 -1.055946 0.250850 7 7 0 -1.844004 2.724651 -0.423002 8 7 0 -3.651483 3.571090 0.627006 9 7 0 8.626137 1.001697 -1.667498 10 6 0 -1.512632 -0.224610 -0.138022 11 6 0 -0.879754 -1.584672 0.284823 12 6 0 -1.359983 0.815569 0.999500 13 6 0 -2.998398 -0.432614 -0.467550 14 6 0 -0.817419 -2.562681 -0.892881 15 6 0 0.487350 -1.413734 0.896256 16 6 0 -3.943222 -0.796317 0.490258 17 6 0 -3.470650 -0.255238 -1.767948 18 6 0 2.655986 -0.987360 1.076715 19 6 0 -5.286857 -0.977086 0.213073 20 6 0 -4.810284 -0.426545 -2.099272 21 6 0 -3.195503 2.528511 1.301679 22 6 0 2.413458 -1.305261 2.384418 23 6 0 -5.696578 -0.784501 -1.096953 24 6 0 3.950460 -0.574594 0.500782 25 6 0 -2.794232 3.643731 -0.420058 26 6 0 5.148901 -0.723927 1.209482 27 6 0 3.985176 -0.018232 -0.783546 28 6 0 6.353259 -0.318228 0.657521 29 6 0 5.184395 0.388942 -1.346586 30 6 0 6.374178 0.241643 -0.625181 31 6 0 7.619627 0.661795 -1.202091 32 1 0 -1.533290 -2.001976 1.055949 33 1 0 -0.304799 1.077921 1.097346 34 1 0 -1.724115 0.427685 1.949763 35 1 0 -0.155893 -2.177011 -1.669264 36 1 0 -1.812396 -2.713196 -1.318448 37 1 0 -0.436364 -3.529163 -0.554828 38 1 0 -1.006736 1.179345 -1.369356 39 1 0 -2.756412 0.018063 -2.534806 40 1 0 -5.984388 -1.255963 0.992373 41 1 0 -5.164696 -0.286451 -3.113112 42 1 0 -3.603717 2.118365 2.213978 43 1 0 3.097932 -1.312021 3.219591 44 1 0 -2.863469 4.390517 -1.197656 45 1 0 5.150322 -1.171859 2.197017 46 1 0 3.058067 0.092231 -1.333368 47 1 0 7.277067 -0.438500 1.211746 48 1 0 5.203470 0.821481 -2.340456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446699 0.000000 3 F 8.750549 4.676596 0.000000 4 O 4.602663 4.266601 6.291731 0.000000 5 N 5.071706 3.494957 6.085260 2.958624 0.000000 6 N 2.560235 5.325811 8.703997 3.095339 4.804578 7 N 5.961682 4.632888 6.401380 2.827424 1.353280 8 N 7.155678 4.695676 5.976082 4.775042 2.188404 9 N 9.349483 12.806881 15.743323 9.480740 11.042491 10 C 3.851521 2.893035 5.669234 1.405986 2.467428 11 C 2.835343 3.114937 6.370764 2.391699 3.829715 12 C 3.661852 2.936378 6.370514 2.406420 1.449229 13 C 5.012728 2.370349 4.133316 2.419268 2.855181 14 C 3.921938 4.130807 6.401507 2.819277 5.019022 15 C 1.745798 4.153516 7.836427 3.015941 4.309137 16 C 5.232020 1.352905 3.587928 3.733902 3.364038 17 C 6.248240 3.613997 3.610243 2.745409 3.619517 18 C 2.534929 6.244645 9.960145 4.363562 5.648349 19 C 6.539251 2.333515 2.343459 4.864052 4.391657 20 C 7.395919 4.108375 2.353634 4.133145 4.592308 21 C 5.938533 3.559357 5.814102 4.190497 1.340958 22 C 1.716103 6.003504 10.142787 5.112767 5.861613 23 C 7.494042 3.588090 1.340451 4.989247 4.891875 24 C 3.982463 7.618113 11.112575 5.147315 6.596183 25 C 7.097022 5.173934 6.301234 4.035602 2.088803 26 C 4.707763 8.720746 12.419820 6.529070 7.777754 27 C 4.968325 8.014583 11.034724 4.831136 6.596711 28 C 6.081624 9.987674 13.517785 7.443186 8.781481 29 C 6.286886 9.374895 12.251163 6.001846 7.750653 30 C 6.760764 10.282399 13.442381 7.217971 8.770389 31 C 8.192101 11.674820 14.702784 8.445781 10.007684 32 H 2.776649 2.370471 6.075151 3.303774 4.076693 33 H 3.337915 3.902275 7.420183 2.565763 2.075214 34 H 3.338704 2.313480 6.390840 3.351786 2.059529 35 H 4.386689 4.978505 6.951280 2.528426 5.199197 36 H 4.789373 3.945034 5.471987 3.109157 5.151972 37 H 3.829597 4.646926 7.094315 3.846515 5.928549 38 H 5.213271 4.582865 6.354687 0.972400 2.490744 39 H 6.454321 4.491387 4.493804 2.326748 3.856751 40 H 6.945965 2.570733 2.607768 5.835693 5.079376 41 H 8.348580 5.191265 2.597027 4.752315 5.400487 42 H 5.815966 3.132142 5.825121 4.845564 2.128366 43 H 2.453220 6.811758 11.101079 6.152350 6.676731 44 H 8.044312 6.176476 6.755969 4.637001 3.129602 45 H 4.442048 8.712701 12.664827 7.040959 8.071768 46 H 4.895421 7.379585 10.105409 3.875966 5.879338 47 H 6.783431 10.855029 14.514986 8.490534 9.718279 48 H 7.107696 9.837715 12.361180 6.141192 8.011503 6 7 8 9 10 6 N 0.000000 7 N 5.127517 0.000000 8 N 6.974594 2.255207 0.000000 9 N 7.611387 10.683688 12.751725 0.000000 10 C 3.200747 2.981469 4.423493 10.326556 0.000000 11 C 2.490471 4.472253 5.863569 10.043049 1.558557 12 C 3.542970 2.429482 3.603140 10.337801 1.548945 13 C 4.650410 3.361984 4.201692 11.773995 1.536019 14 C 3.033252 5.406527 6.925685 10.123516 2.553372 15 C 1.296797 4.929693 6.484666 8.868315 2.546306 16 C 5.508264 4.199759 4.379276 12.879346 2.574753 17 C 5.473651 3.651656 4.517664 12.162329 2.547829 18 C 1.379048 6.023129 7.795246 6.865112 4.408486 19 C 6.841124 5.095163 4.850947 14.178277 3.864487 20 C 6.813195 4.640984 4.975590 13.519014 3.842108 21 C 6.042150 2.199896 1.322903 12.284069 3.533337 22 C 2.313749 6.499828 7.978145 7.767719 4.790062 23 C 7.379493 5.254587 5.111323 14.444937 4.328791 24 C 2.457353 6.731582 8.659801 5.389628 5.511436 25 C 6.437520 1.321988 1.355175 11.788184 4.084862 26 C 3.735589 7.966079 9.809853 4.831766 6.814772 27 C 2.838813 6.452343 8.555200 4.833234 5.539421 28 C 4.872914 8.810321 10.734178 3.509116 7.906572 29 C 4.221539 7.463708 9.596555 3.510561 6.832807 30 C 5.068342 8.587474 10.638001 2.595271 7.915584 31 C 6.469702 9.717132 11.783358 1.159827 9.236672 32 H 3.327569 4.962342 5.977441 10.938610 2.141268 33 H 2.953641 2.718883 4.199691 9.349428 2.163696 34 H 3.978893 3.304609 3.917324 10.979152 2.197513 35 H 2.804703 5.331901 7.108633 9.339606 2.827952 36 H 4.066920 5.511171 6.830760 11.085362 2.770619 37 H 3.275105 6.411631 7.883357 10.192922 3.500308 38 H 3.765297 1.996140 4.086636 9.639123 1.934735 39 H 5.243140 3.552158 4.839650 11.457844 2.711172 40 H 7.577121 5.915349 5.373675 15.021298 4.726319 41 H 7.552836 5.227851 5.582018 13.926098 4.710898 42 H 6.366252 3.227668 2.152016 12.879524 3.923528 43 H 3.356132 7.347511 8.724727 7.732916 5.806318 44 H 7.160558 2.101074 2.149842 11.988157 4.924122 45 H 4.091043 8.424244 10.120883 5.633837 7.123528 46 H 2.468026 5.638147 7.807918 5.651741 4.735032 47 H 5.836214 9.791417 11.655553 3.490588 8.895303 48 H 4.853902 7.547554 9.735316 3.492850 7.145002 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078110 0.000000 15 C 1.507330 2.897082 3.869496 2.494696 0.000000 16 C 3.169944 3.087171 1.393689 3.847566 4.491771 17 C 3.562865 3.641471 1.394819 3.623489 4.909772 18 C 3.672238 4.402785 5.887661 4.292492 2.217508 19 C 4.449367 4.387757 2.448824 4.869612 5.830854 20 C 4.740700 4.801022 2.438337 4.686303 6.165441 21 C 4.828557 2.528758 3.455037 6.032546 5.410089 22 C 3.915560 4.544752 6.179273 4.770781 2.436449 23 C 5.074581 5.075569 2.792874 5.197092 6.527617 24 C 4.939419 5.511993 7.017439 5.350463 3.585204 25 C 5.612332 3.474294 4.081731 6.530765 6.170852 26 C 6.159591 6.691765 8.323208 6.587710 4.722712 27 C 5.221369 5.696069 7.002991 5.436091 4.123585 28 C 7.352500 7.803624 9.419785 7.672023 5.972103 29 C 6.582595 6.965272 8.270778 6.703708 5.508377 30 C 7.535453 7.923775 9.398119 7.723662 6.301570 31 C 8.916110 9.246840 10.699521 9.037511 7.718825 32 H 1.093567 2.823434 2.632582 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180642 2.622267 34 H 2.744913 1.089057 2.864841 4.224336 3.064519 35 H 2.166401 4.186605 3.544978 1.090471 2.752860 36 H 2.171144 4.246145 2.707708 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726524 38 H 3.223696 2.422518 2.716318 3.776986 3.753577 39 H 3.747121 3.882957 2.129605 3.621582 4.933987 40 H 5.163910 5.067190 3.424239 5.653253 6.474374 41 H 5.620682 5.709980 3.422457 5.386044 7.020785 42 H 4.985388 2.864713 3.750266 6.271222 5.563178 43 H 4.950675 5.415574 7.178691 5.814340 3.496194 44 H 6.468056 4.457379 4.879945 7.254390 7.021523 45 H 6.339457 6.911439 8.605117 6.862637 4.847040 46 H 4.575694 5.048233 6.140511 4.718260 3.721255 47 H 8.288945 8.730198 10.411784 8.629154 6.866649 48 H 7.048920 7.364391 8.505950 7.056850 6.141196 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627969 6.794393 0.000000 19 C 1.383786 2.782825 7.989664 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503137 4.153020 6.830218 4.224693 4.786057 22 C 6.652386 7.277872 1.367467 8.007327 8.547401 23 C 2.365087 2.384347 8.633152 1.386048 1.385025 24 C 7.896802 7.766724 1.475716 9.250556 9.139630 25 C 4.675776 4.180467 7.306997 5.288287 4.842662 26 C 9.120813 9.131343 2.510309 10.486275 10.498651 27 C 8.067682 7.524265 2.483250 9.374606 8.902695 28 C 10.308931 10.119094 3.780647 11.667215 11.499406 29 C 9.385747 8.689208 3.762905 10.674535 10.056101 30 C 10.429300 9.923379 4.269877 11.754475 11.300956 31 C 11.776656 11.142504 5.705297 13.086862 12.509681 32 H 2.753433 3.844327 4.310442 3.981219 4.814156 33 H 4.137565 4.473235 3.609995 5.461308 5.725485 34 H 2.924512 4.163910 4.685066 4.205069 5.162252 35 H 4.573151 3.832827 4.106376 5.595516 4.991232 36 H 3.389139 2.998903 5.355535 4.175106 3.850428 37 H 4.567134 4.625705 4.322652 5.534442 5.580567 38 H 3.998044 2.878850 4.908503 5.047148 4.192689 39 H 3.350037 1.083006 6.583921 3.865787 2.146102 40 H 2.151686 3.865191 8.644960 1.082420 3.409506 41 H 3.838781 2.163384 8.899943 3.399324 1.083099 42 H 3.403211 4.637611 7.079744 4.051962 5.151359 43 H 7.569217 8.314962 2.211930 8.913810 9.571533 44 H 5.560411 4.719846 8.034844 6.055917 5.273243 45 H 9.259946 9.533221 2.740589 10.625849 10.873237 46 H 7.289251 6.552385 2.671271 8.554103 7.922543 47 H 11.249154 11.154621 4.655520 12.615054 12.532639 48 H 9.710417 8.759421 4.630189 10.945424 10.094108 21 22 23 24 25 21 C 0.000000 22 C 6.879722 0.000000 23 C 4.794253 8.841030 0.000000 24 C 7.831697 2.538569 9.780703 0.000000 25 C 2.090242 7.712174 5.337700 8.008313 0.000000 26 C 8.956335 3.033327 11.088180 1.400292 9.210060 27 C 7.899127 3.763341 9.717086 1.400087 7.713784 28 C 9.984874 4.413438 12.185818 2.421515 10.026708 29 C 9.045096 4.946596 10.946912 2.421522 8.666637 30 C 10.026033 5.209404 12.123477 2.794359 9.781412 31 C 11.257022 6.620918 13.394930 4.229802 10.860570 32 H 4.832044 4.222210 4.842541 5.693605 5.970141 33 H 3.240699 3.837321 6.111861 4.603686 3.883705 34 H 2.645462 4.506832 5.150955 5.941793 4.135717 35 H 6.340951 4.877893 5.741587 4.913142 6.511711 36 H 6.021092 5.792352 4.342326 6.410439 6.494739 37 H 6.910491 4.659012 5.957930 5.393331 7.551696 38 H 3.707476 5.653477 5.091711 5.580995 3.188967 39 H 4.605841 7.257927 3.369882 7.385674 4.197506 40 H 4.711241 8.512581 2.161110 9.970312 6.014903 41 H 5.593935 9.417496 2.143793 9.809655 5.321463 42 H 1.080347 6.925074 4.875343 8.200772 3.149627 43 H 7.618096 1.079845 9.810924 2.943216 8.516109 44 H 3.134324 8.550970 5.900632 8.600386 1.080344 45 H 9.173177 2.746515 11.342642 2.161853 9.651680 46 H 7.210137 4.023734 8.801612 2.145956 6.906279 47 H 10.885125 5.077512 13.182005 3.404454 10.989015 48 H 9.312457 5.884865 11.087675 3.404658 8.695761 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805047 6.145930 8.074119 7.524358 8.389760 33 H 5.744744 4.810737 6.817068 6.048037 6.948035 34 H 7.008037 6.345536 8.214027 7.654733 8.499840 35 H 6.208016 4.753238 7.158076 5.933541 7.041435 36 H 7.668591 6.415668 8.736032 7.653702 8.731076 37 H 6.494407 5.650572 7.607816 6.897200 7.785076 38 H 6.940080 5.166870 7.779490 6.241423 7.477363 39 H 8.778624 6.965432 9.658683 8.037776 9.330827 40 H 11.148109 10.201867 12.377763 11.529014 12.553623 41 H 11.191358 9.445580 12.119487 10.520478 11.815849 42 H 9.257212 8.434542 10.368265 9.638436 10.542357 43 H 2.931360 4.299558 4.260162 5.300620 5.284877 44 H 9.805607 8.155519 10.514848 8.989044 10.142732 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261786 3.316123 0.000000 34 H 9.863798 2.595876 1.778730 0.000000 35 H 8.290705 3.058536 4.274445 4.726639 0.000000 36 H 10.018342 2.494292 4.741464 4.533667 1.776111 37 H 9.103959 2.475914 4.896143 4.856741 1.774527 38 H 8.643493 4.034869 2.566635 3.477956 3.475486 39 H 10.481065 4.297687 4.508463 4.620043 3.511441 40 H 13.912682 4.513630 6.141316 4.679871 6.473330 41 H 12.961099 5.788886 6.573284 6.162816 5.545000 42 H 11.821784 4.754463 3.634866 2.541872 6.739237 43 H 6.625176 5.158062 4.668439 5.281209 5.936032 44 H 11.126486 6.907394 4.773585 5.187333 7.119396 45 H 4.584070 6.830945 6.002428 7.062405 6.641865 46 H 4.598855 5.583467 4.264836 5.810400 3.948648 47 H 2.674810 8.949364 7.732872 9.072828 8.159137 48 H 2.675666 8.055521 6.498098 8.157971 6.177720 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975369 4.812362 0.000000 39 H 3.135358 4.678221 2.401712 0.000000 40 H 4.986877 6.192080 6.023746 4.948128 0.000000 41 H 4.510856 6.278306 4.741084 2.495395 4.297308 42 H 6.247468 7.042229 4.523975 5.261193 4.306507 43 H 6.831428 5.626118 6.641809 8.315982 9.351587 44 H 7.182068 8.308153 3.713296 4.573597 6.813156 45 H 7.950702 6.658873 7.493767 9.290992 11.200001 46 H 5.620681 5.092314 4.207818 5.937771 9.433594 47 H 9.705383 8.495292 8.826148 10.719879 13.288437 48 H 7.922174 7.343317 6.295853 8.002686 11.857137 41 42 43 44 45 41 H 0.000000 42 H 6.049602 0.000000 43 H 10.460685 7.595453 0.000000 44 H 5.553256 4.165320 9.357848 0.000000 45 H 11.635335 9.351955 2.297305 10.328828 0.000000 46 H 8.421682 7.814618 4.764761 7.318352 4.294074 47 H 13.172888 11.222009 4.718013 11.487171 2.455935 48 H 10.455782 9.999567 6.316585 8.894916 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833377 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6008669656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5587280677 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 4.35D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1626 979. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000364 -0.000002854 -0.000001869 2 9 0.000000279 -0.000001907 -0.000000376 3 9 -0.000000221 0.000001553 0.000000160 4 8 -0.000000210 0.000001376 0.000000470 5 7 0.000000180 -0.000000763 0.000002514 6 7 -0.000000033 -0.000000364 -0.000001208 7 7 -0.000000094 0.000000393 0.000003296 8 7 0.000000206 -0.000000521 0.000004527 9 7 -0.000000175 0.000001713 -0.000000204 10 6 0.000000020 0.000000119 0.000000125 11 6 0.000000060 -0.000000315 -0.000001437 12 6 0.000000170 -0.000001105 0.000001161 13 6 -0.000000059 0.000000514 0.000000155 14 6 -0.000000147 0.000000932 -0.000002529 15 6 0.000000178 -0.000000981 -0.000001582 16 6 0.000000073 -0.000000524 -0.000000162 17 6 -0.000000332 0.000001933 0.000000316 18 6 0.000000166 -0.000001179 -0.000001400 19 6 -0.000000039 -0.000000201 -0.000000196 20 6 -0.000000341 0.000002286 0.000000405 21 6 0.000000239 -0.000001377 0.000003294 22 6 0.000000374 -0.000002609 -0.000001698 23 6 -0.000000126 0.000001208 0.000000184 24 6 0.000000053 -0.000000621 -0.000001139 25 6 -0.000000062 0.000000390 0.000004527 26 6 0.000000234 -0.000001325 -0.000001478 27 6 -0.000000105 0.000000744 -0.000000583 28 6 0.000000117 -0.000000708 -0.000001380 29 6 -0.000000047 0.000001337 -0.000000221 30 6 0.000000008 0.000000606 -0.000000665 31 6 -0.000000464 0.000001091 -0.000000247 32 1 0.000000150 -0.000001154 -0.000001827 33 1 0.000000163 -0.000001205 0.000001307 34 1 0.000000319 -0.000002124 0.000000832 35 1 -0.000000278 0.000001771 -0.000002220 36 1 -0.000000239 0.000001406 -0.000002547 37 1 -0.000000117 0.000000572 -0.000003640 38 1 -0.000000197 0.000001477 0.000001529 39 1 -0.000000377 0.000002744 0.000000545 40 1 0.000000162 -0.000001038 -0.000000319 41 1 -0.000000478 0.000003387 0.000000609 42 1 0.000000356 -0.000002390 0.000002993 43 1 0.000000507 -0.000003525 -0.000001783 44 1 -0.000000128 0.000001289 0.000005303 45 1 0.000000325 -0.000002438 -0.000001944 46 1 -0.000000212 0.000001362 -0.000000277 47 1 0.000000149 -0.000001392 -0.000001509 48 1 -0.000000368 0.000002416 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005303 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000059 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 63 DE= -4.09D-12 DEPred=-2.59D-12 R= 1.58D+00 Trust test= 1.58D+00 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00168 0.00294 0.00350 0.00518 0.00596 Eigenvalues --- 0.00826 0.01004 0.01204 0.01468 0.01524 Eigenvalues --- 0.01750 0.01853 0.01942 0.02094 0.02100 Eigenvalues --- 0.02152 0.02161 0.02182 0.02200 0.02205 Eigenvalues --- 0.02209 0.02217 0.02220 0.02249 0.02256 Eigenvalues --- 0.02266 0.02280 0.02288 0.02325 0.02474 Eigenvalues --- 0.02511 0.02689 0.02753 0.02957 0.03904 Eigenvalues --- 0.04969 0.05160 0.05338 0.05560 0.05620 Eigenvalues --- 0.05690 0.05887 0.06325 0.06469 0.06905 Eigenvalues --- 0.07795 0.08246 0.08377 0.09309 0.12395 Eigenvalues --- 0.14363 0.15073 0.15333 0.15913 0.15975 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16010 Eigenvalues --- 0.16024 0.16071 0.16145 0.16346 0.17115 Eigenvalues --- 0.17701 0.19443 0.19521 0.21982 0.22053 Eigenvalues --- 0.22754 0.22997 0.23310 0.24040 0.24102 Eigenvalues --- 0.24280 0.24752 0.24841 0.24986 0.25147 Eigenvalues --- 0.25300 0.25893 0.25901 0.26593 0.27508 Eigenvalues --- 0.28571 0.29052 0.29672 0.30833 0.31985 Eigenvalues --- 0.32547 0.32829 0.33173 0.34512 0.34549 Eigenvalues --- 0.34624 0.34709 0.34877 0.35008 0.35057 Eigenvalues --- 0.35483 0.35489 0.35500 0.35620 0.35648 Eigenvalues --- 0.35731 0.35781 0.35995 0.36053 0.36233 Eigenvalues --- 0.36287 0.39956 0.41956 0.42112 0.42593 Eigenvalues --- 0.43059 0.43546 0.44582 0.45901 0.46436 Eigenvalues --- 0.46774 0.47037 0.47504 0.47798 0.47835 Eigenvalues --- 0.48394 0.49024 0.49453 0.50050 0.51969 Eigenvalues --- 0.52355 0.53542 0.54911 0.56377 0.60939 Eigenvalues --- 0.64287 0.65819 1.27945 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-6.42289939D-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= 1.67523057D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 -0.00000 -0.00000 3.24296 R3 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 -0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 -0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 0.00000 0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71259 A1 1.56136 0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A23 1.87827 -0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 -0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 0.00000 0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 -0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A31 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 -0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 -0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A36 1.98573 0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 -0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18366 0.00000 0.00000 -0.00000 -0.00000 2.18366 A39 2.08228 0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 A41 2.15878 -0.00000 0.00000 0.00000 0.00000 2.15879 A42 2.13251 0.00000 0.00000 0.00000 0.00000 2.13251 A43 2.05890 -0.00000 0.00000 0.00000 0.00000 2.05890 A44 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A45 2.00355 -0.00000 0.00000 -0.00000 -0.00000 2.00355 A46 2.07296 0.00000 0.00000 -0.00000 -0.00000 2.07296 A47 2.20659 -0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 A49 2.11199 -0.00000 0.00000 0.00000 0.00000 2.11199 A50 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A51 2.06676 0.00000 0.00000 0.00000 0.00000 2.06676 A52 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A53 2.09606 0.00000 0.00000 0.00000 0.00000 2.09606 A54 1.92810 0.00000 0.00000 0.00000 0.00000 1.92810 A55 2.14125 -0.00000 0.00000 -0.00000 -0.00000 2.14124 A56 2.21382 -0.00000 0.00000 0.00000 0.00000 2.21383 A57 1.92114 -0.00000 0.00000 0.00000 0.00000 1.92114 A58 2.11133 0.00000 0.00000 -0.00000 -0.00000 2.11133 A59 2.25062 0.00000 0.00000 0.00000 0.00000 2.25062 A60 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 A61 2.08445 -0.00000 0.00000 0.00000 0.00000 2.08445 A62 2.13027 0.00000 0.00000 -0.00000 -0.00000 2.13027 A63 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A64 2.08392 0.00000 0.00000 -0.00000 -0.00000 2.08392 A65 2.07764 -0.00000 0.00000 -0.00000 -0.00000 2.07764 A66 2.00330 0.00000 0.00000 0.00000 0.00000 2.00330 A67 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A68 2.15632 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10725 -0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10143 -0.00000 0.00000 0.00000 0.00000 2.10144 A71 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A72 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.09931 0.00000 0.00000 -0.00000 -0.00000 2.09931 A75 2.08884 0.00000 0.00000 -0.00000 -0.00000 2.08884 A76 2.09973 -0.00000 0.00000 0.00000 0.00000 2.09973 A77 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A78 2.08907 0.00000 0.00000 -0.00000 -0.00000 2.08907 A79 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A80 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A81 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A82 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A83 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 A85 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.14068 0.00000 0.00000 0.00001 0.00001 3.14069 D3 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D4 3.12242 -0.00000 0.00000 0.00000 0.00000 3.12242 D5 -2.83878 0.00000 0.00000 -0.00001 -0.00001 -2.83879 D6 -0.75326 -0.00000 0.00000 -0.00001 -0.00001 -0.75327 D7 1.36095 -0.00000 0.00000 -0.00001 -0.00001 1.36094 D8 3.03682 0.00000 0.00000 0.00000 0.00000 3.03682 D9 0.01047 0.00000 0.00000 -0.00000 -0.00000 0.01047 D10 -1.02959 0.00000 0.00000 0.00001 0.00001 -1.02958 D11 1.05562 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0.00000 0.00000 3.13876 D30 -0.91473 -0.00000 0.00000 0.00000 0.00000 -0.91473 D31 1.25522 0.00000 0.00000 0.00000 0.00000 1.25522 D32 -2.98206 -0.00000 0.00000 0.00000 0.00000 -2.98206 D33 -2.98532 0.00000 0.00000 0.00000 0.00000 -2.98531 D34 -0.81537 0.00000 0.00000 0.00000 0.00000 -0.81537 D35 1.23054 0.00000 0.00000 0.00000 0.00000 1.23054 D36 1.18117 -0.00000 0.00000 0.00000 0.00000 1.18117 D37 -2.93208 0.00000 0.00000 0.00000 0.00000 -2.93207 D38 -0.88616 -0.00000 0.00000 0.00000 0.00000 -0.88616 D39 1.23296 -0.00000 0.00000 0.00000 0.00000 1.23296 D40 -0.85107 -0.00000 0.00000 0.00000 0.00000 -0.85106 D41 -2.95795 0.00000 0.00000 0.00001 0.00001 -2.95794 D42 -2.99575 -0.00000 0.00000 0.00000 0.00000 -2.99575 D43 1.20340 -0.00000 0.00000 0.00000 0.00000 1.20341 D44 -0.90348 0.00000 0.00000 0.00001 0.00001 -0.90347 D45 -0.88602 -0.00000 0.00000 0.00000 0.00000 -0.88602 D46 -2.97005 0.00000 0.00000 0.00000 0.00000 -2.97005 D47 1.20625 0.00000 0.00000 0.00000 0.00000 1.20626 D48 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0.00000 -0.00711 D85 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D86 -3.12311 0.00000 0.00000 -0.00000 -0.00000 -3.12311 D87 3.13051 -0.00000 0.00000 0.00000 0.00000 3.13051 D88 0.00399 -0.00000 0.00000 -0.00000 -0.00000 0.00398 D89 -2.92818 -0.00000 0.00000 -0.00006 -0.00006 -2.92824 D90 0.21511 -0.00000 0.00000 -0.00006 -0.00006 0.21505 D91 0.22843 -0.00000 0.00000 -0.00006 -0.00006 0.22837 D92 -2.91147 -0.00000 0.00000 -0.00006 -0.00006 -2.91153 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 D95 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D96 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D97 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13912 0.00000 0.00000 -0.00000 -0.00000 3.13912 D101 -3.13027 0.00000 0.00000 -0.00000 -0.00000 -3.13027 D102 0.02489 -0.00000 0.00000 -0.00001 -0.00001 0.02489 D103 0.00963 0.00000 0.00000 -0.00000 -0.00000 0.00963 D104 -3.11839 -0.00000 0.00000 -0.00000 -0.00000 -3.11840 D105 3.13232 -0.00000 0.00000 0.00000 0.00000 3.13232 D106 -0.00718 -0.00000 0.00000 0.00000 0.00000 -0.00718 D107 -0.00762 0.00000 0.00000 0.00000 0.00000 -0.00762 D108 3.13607 -0.00000 0.00000 0.00000 0.00000 3.13607 D109 -0.00514 -0.00000 0.00000 0.00000 0.00000 -0.00514 D110 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D111 3.12309 0.00000 0.00000 0.00000 0.00000 3.12309 D112 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D113 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D114 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00087 D117 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13339 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.254785D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758879 -1.708873 2.595358 2 9 0 -3.549901 -0.981882 1.771351 3 9 0 -6.992971 -0.952888 -1.393294 4 8 0 -0.814893 0.231221 -1.270358 5 7 0 -2.111733 2.017688 0.699467 6 7 0 1.553708 -1.055949 0.250844 7 7 0 -1.844011 2.724653 -0.422982 8 7 0 -3.651479 3.571089 0.627050 9 7 0 8.626138 1.001684 -1.667503 10 6 0 -1.512631 -0.224607 -0.138025 11 6 0 -0.879755 -1.584672 0.284811 12 6 0 -1.359979 0.815563 0.999505 13 6 0 -2.998398 -0.432609 -0.467554 14 6 0 -0.817417 -2.562675 -0.892898 15 6 0 0.487348 -1.413739 0.896247 16 6 0 -3.943223 -0.796316 0.490252 17 6 0 -3.470649 -0.255228 -1.767952 18 6 0 2.655983 -0.987362 1.076712 19 6 0 -5.286856 -0.977085 0.213064 20 6 0 -4.810283 -0.426534 -2.099279 21 6 0 -3.195494 2.528505 1.301711 22 6 0 2.413452 -1.305263 2.384414 23 6 0 -5.696577 -0.784495 -1.096961 24 6 0 3.950458 -0.574594 0.500781 25 6 0 -2.794239 3.643734 -0.420023 26 6 0 5.148891 -0.723859 1.209510 27 6 0 3.985185 -0.018302 -0.783578 28 6 0 6.353249 -0.318163 0.657548 29 6 0 5.184405 0.388868 -1.346619 30 6 0 6.374177 0.241636 -0.625185 31 6 0 7.619627 0.661785 -1.202096 32 1 0 -1.533293 -2.001980 1.055934 33 1 0 -0.304795 1.077914 1.097347 34 1 0 -1.724106 0.427671 1.949767 35 1 0 -0.155888 -2.177002 -1.669276 36 1 0 -1.812394 -2.713187 -1.318468 37 1 0 -0.436365 -3.529160 -0.554848 38 1 0 -1.006743 1.179354 -1.369353 39 1 0 -2.756411 0.018077 -2.534809 40 1 0 -5.984389 -1.255966 0.992362 41 1 0 -5.164693 -0.286436 -3.113118 42 1 0 -3.603699 2.118353 2.214012 43 1 0 3.097923 -1.312026 3.219589 44 1 0 -2.863482 4.390526 -1.197616 45 1 0 5.150306 -1.171733 2.197072 46 1 0 3.058083 0.092109 -1.333422 47 1 0 7.277049 -0.438381 1.211796 48 1 0 5.203487 0.821351 -2.340513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446695 0.000000 3 F 8.750545 4.676596 0.000000 4 O 4.602661 4.266601 6.291730 0.000000 5 N 5.071694 3.494951 6.085265 2.958627 0.000000 6 N 2.560235 5.325810 8.703995 3.095341 4.804578 7 N 5.961675 4.632878 6.401375 2.827426 1.353280 8 N 7.155662 4.695667 5.976096 4.775049 2.188405 9 N 9.349485 12.806881 15.743320 9.480739 11.042495 10 C 3.851518 2.893035 5.669234 1.405985 2.467429 11 C 2.835343 3.114938 6.370762 2.391700 3.829714 12 C 3.661841 2.936377 6.370518 2.406419 1.449229 13 C 5.012725 2.370348 4.133316 2.419268 2.855182 14 C 3.921940 4.130811 6.401506 2.819280 5.019025 15 C 1.745798 4.153515 7.836425 3.015942 4.309134 16 C 5.232016 1.352905 3.587928 3.733902 3.364037 17 C 6.248237 3.613997 3.610243 2.745409 3.619524 18 C 2.534930 6.244642 9.960143 4.363561 5.648341 19 C 6.539247 2.333515 2.343459 4.864052 4.391658 20 C 7.395916 4.108375 2.353634 4.133145 4.592316 21 C 5.938516 3.559352 5.814119 4.190503 1.340958 22 C 1.716103 6.003499 10.142783 5.112764 5.861600 23 C 7.494038 3.588090 1.340450 4.989247 4.891880 24 C 3.982464 7.618112 11.112573 5.147315 6.596179 25 C 7.097012 5.173922 6.301234 4.035607 2.088803 26 C 4.707763 8.720736 12.419818 6.529062 7.777718 27 C 4.968328 8.014591 11.034723 4.831146 6.596748 28 C 6.081624 9.987666 13.517782 7.443179 8.781451 29 C 6.286889 9.374902 12.251162 6.001853 7.750687 30 C 6.760766 10.282398 13.442378 7.217970 8.770390 31 C 8.192102 11.674819 14.702780 8.445779 10.007687 32 H 2.776651 2.370470 6.075146 3.303773 4.076689 33 H 3.337907 3.902276 7.420186 2.565759 2.075213 34 H 3.338686 2.313483 6.390849 3.351786 2.059529 35 H 4.386689 4.978509 6.951282 2.528430 5.199202 36 H 4.789376 3.945039 5.471986 3.109158 5.151976 37 H 3.829601 4.646927 7.094312 3.846518 5.928549 38 H 5.213272 4.582861 6.354680 0.972400 2.490748 39 H 6.454319 4.491387 4.493804 2.326748 3.856760 40 H 6.945962 2.570734 2.607767 5.835693 5.079376 41 H 8.348577 5.191265 2.597027 4.752314 5.400496 42 H 5.815941 3.132140 5.825148 4.845569 2.128365 43 H 2.453218 6.811752 11.101073 6.152347 6.676716 44 H 8.044303 6.176463 6.755963 4.637006 3.129602 45 H 4.442047 8.712686 12.664825 7.040948 8.071706 46 H 4.895425 7.379602 10.105409 3.875987 5.879413 47 H 6.783431 10.855015 14.514982 8.490524 9.718230 48 H 7.107700 9.837728 12.361179 6.141204 8.011564 6 7 8 9 10 6 N 0.000000 7 N 5.127523 0.000000 8 N 6.974596 2.255207 0.000000 9 N 7.611385 10.683702 12.751734 0.000000 10 C 3.200748 2.981468 4.423496 10.326555 0.000000 11 C 2.490470 4.472253 5.863570 10.043046 1.558558 12 C 3.542968 2.429482 3.603141 10.337800 1.548945 13 C 4.650410 3.361978 4.201698 11.773993 1.536019 14 C 3.033250 5.406529 6.925692 10.123508 2.553374 15 C 1.296797 4.929695 6.484664 8.868314 2.546306 16 C 5.508264 4.199751 4.379276 12.879345 2.574754 17 C 5.473651 3.651655 4.517680 12.162326 2.547829 18 C 1.379048 6.023130 7.795239 6.865112 4.408484 19 C 6.841123 5.095155 4.850951 14.178275 3.864487 20 C 6.813194 4.640982 4.975608 13.519010 3.842108 21 C 6.042148 2.199896 1.322903 12.284071 3.533340 22 C 2.313749 6.499822 7.978128 7.767722 4.790057 23 C 7.379492 5.254582 5.111336 14.444934 4.328792 24 C 2.457353 6.731586 8.659797 5.389628 5.511435 25 C 6.437525 1.321988 1.355175 11.788200 4.084863 26 C 3.735595 7.966050 9.809810 4.831765 6.814763 27 C 2.838806 6.452392 8.555246 4.833233 5.539430 28 C 4.872918 8.810298 10.734142 3.509115 7.906564 29 C 4.221533 7.463755 9.596601 3.510561 6.832814 30 C 5.068341 8.587484 10.638005 2.595270 7.915583 31 C 6.469700 9.717144 11.783364 1.159827 9.236670 32 H 3.327570 4.962338 5.977437 10.938608 2.141266 33 H 2.953637 2.718885 4.199690 9.349427 2.163695 34 H 3.978886 3.304609 3.917324 10.979148 2.197514 35 H 2.804700 5.331907 7.108644 9.339595 2.827955 36 H 4.066918 5.511171 6.830769 11.085353 2.770620 37 H 3.275103 6.411633 7.883361 10.192915 3.500309 38 H 3.765306 1.996143 4.086643 9.639132 1.934734 39 H 5.243140 3.552161 4.839669 11.457841 2.711172 40 H 7.577121 5.915341 5.373675 15.021297 4.726319 41 H 7.552835 5.227851 5.582040 13.926094 4.710898 42 H 6.366244 3.227667 2.152016 12.879519 3.923532 43 H 3.356132 7.347504 8.724707 7.732923 5.806313 44 H 7.160565 2.101073 2.149842 11.988178 4.924122 45 H 4.091054 8.424190 10.120808 5.633835 7.123515 46 H 2.468012 5.638238 7.808008 5.651741 4.735051 47 H 5.836219 9.791376 11.655493 3.490587 8.895291 48 H 4.853893 7.547630 9.735395 3.492850 7.145014 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526253 2.528756 0.000000 14 C 1.532114 3.909994 3.078112 0.000000 15 C 1.507330 2.897079 3.869495 2.494696 0.000000 16 C 3.169944 3.087173 1.393689 3.847569 4.491770 17 C 3.562863 3.641475 1.394819 3.623489 4.909770 18 C 3.672238 4.402778 5.887659 4.292492 2.217509 19 C 4.449365 4.387760 2.448824 4.869613 5.830853 20 C 4.740698 4.801027 2.438337 4.686302 6.165439 21 C 4.828557 2.528758 3.455046 6.032551 5.410085 22 C 3.915560 4.544739 6.179269 4.770783 2.436449 23 C 5.074579 5.075573 2.792875 5.197092 6.527615 24 C 4.939419 5.511987 7.017438 5.350462 3.585204 25 C 5.612332 3.474294 4.081729 6.530770 6.170852 26 C 6.159597 6.691735 8.323202 6.587731 4.722717 27 C 5.221361 5.696095 7.002995 5.436062 4.123580 28 C 7.352504 7.803599 9.419780 7.672038 5.972106 29 C 6.582587 6.965295 8.270782 6.703681 5.508374 30 C 7.535451 7.923773 9.398118 7.723656 6.301570 31 C 8.916107 9.246839 10.699519 9.037503 7.718824 32 H 1.093566 2.823432 2.632579 2.150535 2.110573 33 H 2.842562 1.091703 3.462093 4.180639 2.622264 34 H 2.744910 1.089057 2.864846 4.224334 3.064510 35 H 2.166401 4.186606 3.544983 1.090471 2.752859 36 H 2.171144 4.246146 2.707711 1.092585 3.447077 37 H 2.163944 4.705921 4.019983 1.092507 2.726523 38 H 3.223698 2.422521 2.716313 3.776988 3.753583 39 H 3.747119 3.882960 2.129605 3.621581 4.933986 40 H 5.163910 5.067193 3.424240 5.653255 6.474374 41 H 5.620680 5.709984 3.422457 5.386042 7.020783 42 H 4.985386 2.864710 3.750278 6.271226 5.563168 43 H 4.950674 5.415561 7.178686 5.814341 3.496193 44 H 6.468057 4.457379 4.879940 7.254394 7.021525 45 H 6.339471 6.911391 8.605109 6.862678 4.847049 46 H 4.575679 5.048288 6.140522 4.718203 3.721247 47 H 8.288953 8.730161 10.411775 8.629180 6.866654 48 H 7.048908 7.364431 8.505957 7.056806 6.141190 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627967 6.794392 0.000000 19 C 1.383785 2.782824 7.989662 0.000000 20 C 2.755757 1.390590 8.133054 2.424285 0.000000 21 C 3.503142 4.153036 6.830207 4.224703 4.786076 22 C 6.652382 7.277868 1.367467 8.007322 8.547397 23 C 2.365087 2.384347 8.633150 1.386048 1.385025 24 C 7.896801 7.766722 1.475716 9.250554 9.139628 25 C 4.675768 4.180472 7.306996 5.288280 4.842666 26 C 9.120807 9.131340 2.510310 10.486270 10.498649 27 C 8.067688 7.524266 2.483250 9.374610 8.902694 28 C 10.308925 10.119090 3.780648 11.667210 11.499403 29 C 9.385752 8.689208 3.762905 10.674537 10.056100 30 C 10.429299 9.923376 4.269877 11.754473 11.300953 31 C 11.776654 11.142501 5.705297 13.086859 12.509677 32 H 2.753431 3.844323 4.310443 3.981215 4.814151 33 H 4.137567 4.473236 3.609986 5.461311 5.725487 34 H 2.924519 4.163916 4.685053 4.205077 5.162260 35 H 4.573156 3.832831 4.106375 5.595519 4.991235 36 H 3.389144 2.998902 5.355535 4.175109 3.850427 37 H 4.567135 4.625704 4.322655 5.534441 5.580566 38 H 3.998039 2.878843 4.908508 5.047142 4.192682 39 H 3.350037 1.083006 6.583920 3.865787 2.146102 40 H 2.151686 3.865191 8.644958 1.082420 3.409505 41 H 3.838781 2.163384 8.899941 3.399324 1.083100 42 H 3.403222 4.637631 7.079727 4.051981 5.151385 43 H 7.569212 8.314958 2.211931 8.913804 9.571529 44 H 5.560401 4.719847 8.034845 6.055907 5.273243 45 H 9.259937 9.533219 2.740592 10.625842 10.873236 46 H 7.289264 6.552389 2.671270 8.554111 7.922544 47 H 11.249144 11.154616 4.655521 12.615046 12.532635 48 H 9.710426 8.759422 4.630189 10.945430 10.094107 21 22 23 24 25 21 C 0.000000 22 C 6.879702 0.000000 23 C 4.794269 8.841026 0.000000 24 C 7.831689 2.538570 9.780702 0.000000 25 C 2.090241 7.712165 5.337699 8.008316 0.000000 26 C 8.956291 3.033324 11.088177 1.400292 9.210026 27 C 7.899165 3.763347 9.717087 1.400087 7.713836 28 C 9.984836 4.413438 12.185815 2.421515 10.026681 29 C 9.045131 4.946601 10.946912 2.421523 8.666689 30 C 10.026031 5.209407 12.123474 2.794360 9.781422 31 C 11.257022 6.620921 13.394927 4.229802 10.860583 32 H 4.832040 4.222212 4.842536 5.693606 5.970136 33 H 3.240698 3.837309 6.111863 4.603678 3.883707 34 H 2.645461 4.506813 5.150964 5.941782 4.135717 35 H 6.340959 4.877893 5.741590 4.913139 6.511720 36 H 6.021100 5.792354 4.342327 6.410438 6.494742 37 H 6.910493 4.659016 5.957928 5.393332 7.551699 38 H 3.707482 5.653478 5.091704 5.581001 3.188972 39 H 4.605858 7.257924 3.369882 7.385673 4.197516 40 H 4.711248 8.512577 2.161109 9.970311 6.014894 41 H 5.593957 9.417492 2.143793 9.809653 5.321471 42 H 1.080347 6.925047 4.875368 8.200756 3.149627 43 H 7.618073 1.079845 9.810919 2.943219 8.516097 44 H 3.134324 8.550964 5.900627 8.600393 1.080344 45 H 9.173103 2.746506 11.342640 2.161854 9.651617 46 H 7.210213 4.023742 8.801615 2.145956 6.906375 47 H 10.885066 5.077509 13.182001 3.404454 10.988965 48 H 9.312521 5.884872 11.087676 3.404658 8.695847 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721135 2.454035 2.454726 1.435443 32 H 6.805055 6.145924 8.074125 7.524352 8.389759 33 H 5.744707 4.810769 6.817038 6.048063 6.948032 34 H 7.008002 6.345555 8.213998 7.654749 8.499834 35 H 6.208036 4.753202 7.158090 5.933508 7.041427 36 H 7.668611 6.415640 8.736046 7.653674 8.731069 37 H 6.494440 5.650534 7.607842 6.897165 7.785071 38 H 6.940071 5.166900 7.779483 6.241450 7.477371 39 H 8.778622 6.965432 9.658680 8.037775 9.330824 40 H 11.148104 10.201871 12.377758 11.529018 12.553622 41 H 11.191357 9.445577 12.119485 10.520474 11.815846 42 H 9.257161 8.434571 10.368220 9.638463 10.542348 43 H 2.931353 4.299570 4.260160 5.300633 5.284884 44 H 9.805576 8.155577 10.514824 8.989102 10.142747 45 H 1.084376 3.401791 2.132085 3.872258 3.385351 46 H 3.391723 1.083529 3.871744 2.146971 3.394177 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796443 0.000000 33 H 8.261784 3.316123 0.000000 34 H 9.863792 2.595872 1.778730 0.000000 35 H 8.290694 3.058536 4.274442 4.726637 0.000000 36 H 10.018333 2.494293 4.741463 4.533668 1.776111 37 H 9.103953 2.475913 4.896140 4.856736 1.774528 38 H 8.643501 4.034867 2.566638 3.477959 3.475490 39 H 10.481061 4.297683 4.508463 4.620048 3.511444 40 H 13.912680 4.513627 6.141320 4.679879 6.473334 41 H 12.961095 5.788881 6.573285 6.162824 5.545002 42 H 11.821777 4.754457 3.634861 2.541869 6.739243 43 H 6.625182 5.158062 4.668427 5.281189 5.936032 44 H 11.126505 6.907389 4.773587 5.187332 7.119406 45 H 4.584068 6.830959 6.002369 7.062350 6.641905 46 H 4.598854 5.583454 4.264903 5.810444 3.948579 47 H 2.674809 8.949373 7.732827 9.072786 8.159163 48 H 2.675666 8.055511 6.498144 8.158004 6.177668 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975367 4.812365 0.000000 39 H 3.135356 4.678221 2.401706 0.000000 40 H 4.986881 6.192079 6.023740 4.948128 0.000000 41 H 4.510854 6.278304 4.741077 2.495395 4.297308 42 H 6.247477 7.042229 4.523981 5.261212 4.306523 43 H 6.831430 5.626122 6.641810 8.315979 9.351581 44 H 7.182070 8.308157 3.713300 4.573605 6.813144 45 H 7.950741 6.658935 7.493747 9.290991 11.199993 46 H 5.620628 5.092242 4.207874 5.937773 9.433604 47 H 9.705409 8.495334 8.826132 10.719875 13.288429 48 H 7.922129 7.343261 6.295893 8.002685 11.857144 41 42 43 44 45 41 H 0.000000 42 H 6.049630 0.000000 43 H 10.460681 7.595421 0.000000 44 H 5.553260 4.165320 9.357839 0.000000 45 H 11.635337 9.351874 2.297281 10.328767 0.000000 46 H 8.421679 7.814684 4.764776 7.318454 4.294074 47 H 13.172886 11.221943 4.718007 11.487123 2.455934 48 H 10.455777 9.999621 6.316600 8.895010 4.956298 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833375 0.0627950 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6009052444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5587663614 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 -0.000001 0.000000 Rot= 1.000000 -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2095 131. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1329 231. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000266 -0.000002766 -0.000002051 2 9 0.000000206 -0.000001905 -0.000000329 3 9 -0.000000576 0.000001524 0.000000061 4 8 -0.000000213 0.000001319 0.000000402 5 7 -0.000000382 -0.000000581 0.000002793 6 7 -0.000000025 -0.000000408 -0.000001016 7 7 -0.000000097 0.000000387 0.000003169 8 7 0.000000379 -0.000000914 0.000004281 9 7 -0.000000629 0.000001591 -0.000000045 10 6 -0.000000070 0.000000045 0.000000347 11 6 0.000000169 -0.000000282 -0.000001533 12 6 0.000000264 -0.000001123 0.000000905 13 6 -0.000000221 0.000000480 -0.000000034 14 6 -0.000000255 0.000001041 -0.000002539 15 6 0.000000134 -0.000000920 -0.000001413 16 6 0.000000470 -0.000000441 -0.000000080 17 6 -0.000000163 0.000002015 0.000000447 18 6 0.000000278 -0.000001136 -0.000001307 19 6 -0.000000448 -0.000000182 -0.000000451 20 6 -0.000000446 0.000002212 0.000000361 21 6 0.000000527 -0.000001656 0.000003382 22 6 0.000000454 -0.000002609 -0.000001732 23 6 0.000000399 0.000001237 0.000000464 24 6 0.000000143 -0.000000721 -0.000001206 25 6 0.000000060 0.000000658 0.000004590 26 6 0.000000132 -0.000001257 -0.000001700 27 6 -0.000000157 0.000000788 -0.000000438 28 6 -0.000000172 -0.000000854 -0.000001347 29 6 -0.000000195 0.000001309 -0.000000100 30 6 -0.000000204 0.000000559 -0.000000581 31 6 0.000000509 0.000001371 -0.000000623 32 1 0.000000255 -0.000001319 -0.000001759 33 1 0.000000242 -0.000001145 0.000001354 34 1 0.000000216 -0.000002068 0.000000794 35 1 -0.000000303 0.000001751 -0.000002185 36 1 -0.000000291 0.000001404 -0.000002581 37 1 -0.000000092 0.000000543 -0.000003697 38 1 -0.000000068 0.000001568 0.000001548 39 1 -0.000000414 0.000002696 0.000000562 40 1 0.000000240 -0.000001036 -0.000000272 41 1 -0.000000484 0.000003386 0.000000627 42 1 0.000000219 -0.000002285 0.000002995 43 1 0.000000524 -0.000003524 -0.000001834 44 1 -0.000000202 0.000001308 0.000005274 45 1 0.000000346 -0.000002560 -0.000001871 46 1 -0.000000218 0.000001429 -0.000000295 47 1 0.000000245 -0.000001454 -0.000001495 48 1 -0.000000352 0.000002523 0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005274 RMS 0.000001459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000470 RMS 0.000000116 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 64 DE= 5.23D-11 DEPred=-2.25D-11 R=-2.32D+00 Trust test=-2.32D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00149 0.00296 0.00342 0.00413 0.00597 Eigenvalues --- 0.00815 0.01011 0.01170 0.01476 0.01518 Eigenvalues --- 0.01746 0.01852 0.01941 0.02096 0.02100 Eigenvalues --- 0.02151 0.02163 0.02182 0.02197 0.02205 Eigenvalues --- 0.02211 0.02216 0.02220 0.02250 0.02255 Eigenvalues --- 0.02267 0.02279 0.02287 0.02320 0.02478 Eigenvalues --- 0.02511 0.02682 0.02799 0.03013 0.03900 Eigenvalues --- 0.04960 0.05156 0.05336 0.05544 0.05620 Eigenvalues --- 0.05696 0.05939 0.06367 0.06476 0.06917 Eigenvalues --- 0.07766 0.08259 0.08363 0.09318 0.12404 Eigenvalues --- 0.14460 0.15028 0.15278 0.15903 0.15989 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16025 0.16082 0.16142 0.16321 0.17132 Eigenvalues --- 0.17613 0.19405 0.20385 0.21977 0.22152 Eigenvalues --- 0.22748 0.23088 0.23299 0.24019 0.24068 Eigenvalues --- 0.24268 0.24748 0.24841 0.24990 0.25195 Eigenvalues --- 0.25335 0.25898 0.25924 0.26562 0.27587 Eigenvalues --- 0.28510 0.29124 0.29708 0.30947 0.32000 Eigenvalues --- 0.32588 0.32930 0.33321 0.34515 0.34557 Eigenvalues --- 0.34625 0.34713 0.34883 0.35029 0.35061 Eigenvalues --- 0.35483 0.35490 0.35508 0.35617 0.35646 Eigenvalues --- 0.35728 0.35763 0.35991 0.36049 0.36273 Eigenvalues --- 0.36285 0.40090 0.41959 0.42177 0.42583 Eigenvalues --- 0.43079 0.43542 0.44587 0.45898 0.46379 Eigenvalues --- 0.46775 0.47052 0.47519 0.47804 0.47858 Eigenvalues --- 0.48429 0.49066 0.49444 0.50068 0.52004 Eigenvalues --- 0.52379 0.53552 0.54958 0.56398 0.61013 Eigenvalues --- 0.64229 0.65835 1.28084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.83273075D-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: 0.39812 0.60188 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24296 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 -0.00000 0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 -0.00000 0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 -0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 -0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 -0.00000 -0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 -0.00000 -0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71259 0.00000 0.00000 -0.00000 0.00000 2.71260 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 0.00000 0.00000 1.87569 A3 2.09721 -0.00000 -0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 0.00000 -0.00000 0.00000 0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 -0.00000 -0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 -0.00000 -0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 -0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 0.00000 0.00000 -0.00000 0.00000 1.95992 A17 1.85629 0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 0.00000 -0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 -0.00000 -0.00000 -0.00000 1.87472 A21 1.93250 -0.00000 -0.00000 0.00000 0.00000 1.93250 A22 1.89715 0.00000 -0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 0.00000 -0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A25 1.94837 0.00000 -0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 -0.00000 0.00000 0.00000 0.00000 1.90769 A27 2.14558 -0.00000 -0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 0.00000 0.00000 0.00000 0.00000 2.03128 A30 1.92431 -0.00000 -0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 0.00000 -0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 -0.00000 -0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 -0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 -0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 0.00000 -0.00000 -0.00000 -0.00000 2.11377 A38 2.18366 0.00000 0.00000 0.00000 0.00000 2.18366 A39 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A40 2.04210 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 A41 2.15879 -0.00000 -0.00000 -0.00000 -0.00000 2.15878 A42 2.13251 -0.00000 -0.00000 -0.00000 -0.00000 2.13251 A43 2.05890 0.00000 -0.00000 -0.00000 -0.00000 2.05890 A44 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A45 2.00355 -0.00000 0.00000 -0.00000 0.00000 2.00355 A46 2.07296 0.00000 0.00000 0.00000 0.00000 2.07296 A47 2.20659 0.00000 -0.00000 0.00000 -0.00000 2.20659 A48 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 A49 2.11199 -0.00000 -0.00000 -0.00000 -0.00000 2.11199 A50 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A51 2.06676 0.00000 -0.00000 -0.00000 -0.00000 2.06676 A52 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A53 2.09606 -0.00000 -0.00000 -0.00000 -0.00000 2.09606 A54 1.92810 -0.00000 -0.00000 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2.10697 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.09931 -0.00000 0.00000 0.00000 0.00000 2.09931 A75 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A76 2.09973 -0.00000 -0.00000 -0.00000 -0.00000 2.09973 A77 2.09460 -0.00000 -0.00000 0.00000 -0.00000 2.09460 A78 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A79 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A80 2.09408 -0.00000 -0.00000 -0.00000 -0.00000 2.09408 A81 2.09658 -0.00000 -0.00000 -0.00000 -0.00000 2.09658 A82 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A83 2.09412 0.00000 -0.00000 -0.00000 -0.00000 2.09412 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D1 0.00688 -0.00000 -0.00000 0.00000 -0.00000 0.00688 D2 3.14069 -0.00000 -0.00000 0.00000 -0.00000 3.14068 D3 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D4 3.12242 0.00000 -0.00000 -0.00000 -0.00000 3.12242 D5 -2.83879 -0.00000 0.00001 0.00000 0.00001 -2.83878 D6 -0.75327 0.00000 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-3.13860 D115 3.14063 -0.00000 0.00000 -0.00000 0.00000 3.14063 D116 0.00087 -0.00000 0.00000 0.00000 0.00000 0.00087 D117 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D119 3.13339 -0.00000 -0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 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 0.000026 0.000004 NO Predicted change in Energy=-4.150679D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758880 -1.708873 2.595361 2 9 0 -3.549899 -0.981886 1.771356 3 9 0 -6.992977 -0.952889 -1.393281 4 8 0 -0.814896 0.231208 -1.270363 5 7 0 -2.111732 2.017689 0.699449 6 7 0 1.553707 -1.055950 0.250847 7 7 0 -1.844003 2.724646 -0.423003 8 7 0 -3.651462 3.571103 0.627024 9 7 0 8.626134 1.001705 -1.667494 10 6 0 -1.512633 -0.224614 -0.138026 11 6 0 -0.879755 -1.584677 0.284816 12 6 0 -1.359981 0.815562 0.999497 13 6 0 -2.998400 -0.432616 -0.467551 14 6 0 -0.817419 -2.562683 -0.892890 15 6 0 0.487348 -1.413740 0.896250 16 6 0 -3.943223 -0.796321 0.490257 17 6 0 -3.470655 -0.255235 -1.767948 18 6 0 2.655983 -0.987362 1.076713 19 6 0 -5.286858 -0.977088 0.213073 20 6 0 -4.810289 -0.426540 -2.099271 21 6 0 -3.195487 2.528519 1.301691 22 6 0 2.413453 -1.305263 2.384415 23 6 0 -5.696582 -0.784499 -1.096951 24 6 0 3.950457 -0.574594 0.500782 25 6 0 -2.794222 3.643736 -0.420049 26 6 0 5.148896 -0.723901 1.209493 27 6 0 3.985178 -0.018256 -0.783557 28 6 0 6.353253 -0.318200 0.657534 29 6 0 5.184397 0.388919 -1.346595 30 6 0 6.374175 0.241646 -0.625178 31 6 0 7.619625 0.661801 -1.202088 32 1 0 -1.533291 -2.001983 1.055941 33 1 0 -0.304797 1.077913 1.097343 34 1 0 -1.724114 0.427678 1.949760 35 1 0 -0.155893 -2.177012 -1.669271 36 1 0 -1.812397 -2.713198 -1.318458 37 1 0 -0.436365 -3.529167 -0.554839 38 1 0 -1.006738 1.179342 -1.369358 39 1 0 -2.756418 0.018067 -2.534807 40 1 0 -5.984388 -1.255967 0.992374 41 1 0 -5.164703 -0.286442 -3.113109 42 1 0 -3.603696 2.118376 2.213994 43 1 0 3.097926 -1.312023 3.219590 44 1 0 -2.863459 4.390524 -1.197645 45 1 0 5.150314 -1.171813 2.197038 46 1 0 3.058072 0.092187 -1.333387 47 1 0 7.277057 -0.438452 1.211768 48 1 0 5.203475 0.821440 -2.340473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446692 0.000000 3 F 8.750546 4.676596 0.000000 4 O 4.602663 4.266602 6.291731 0.000000 5 N 5.071701 3.494962 6.085261 2.958624 0.000000 6 N 2.560235 5.325808 8.703999 3.095341 4.804575 7 N 5.961678 4.632890 6.401378 2.827422 1.353280 8 N 7.155670 4.695692 5.976107 4.775048 2.188404 9 N 9.349484 12.806878 15.743325 9.480741 11.042482 10 C 3.851520 2.893036 5.669235 1.405986 2.467429 11 C 2.835342 3.114936 6.370765 2.391699 3.829716 12 C 3.661848 2.936380 6.370514 2.406420 1.449229 13 C 5.012726 2.370349 4.133316 2.419268 2.855182 14 C 3.921939 4.130808 6.401511 2.819276 5.019023 15 C 1.745798 4.153513 7.836428 3.015942 4.309135 16 C 5.232015 1.352905 3.587928 3.733902 3.364041 17 C 6.248239 3.613997 3.610243 2.745409 3.619517 18 C 2.534929 6.244641 9.960145 4.363564 5.648342 19 C 6.539247 2.333515 2.343459 4.864052 4.391660 20 C 7.395917 4.108375 2.353634 4.133145 4.592309 21 C 5.938526 3.559373 5.814121 4.190502 1.340958 22 C 1.716103 6.003498 10.142785 5.112767 5.861605 23 C 7.494039 3.588090 1.340451 4.989247 4.891876 24 C 3.982463 7.618109 11.112576 5.147317 6.596175 25 C 7.097017 5.173942 6.301245 4.035606 2.088803 26 C 4.707763 8.720738 12.419820 6.529068 7.777735 27 C 4.968326 8.014583 11.034726 4.831141 6.596717 28 C 6.081624 9.987667 13.517785 7.443184 8.781463 29 C 6.286887 9.374895 12.251166 6.001850 7.750657 30 C 6.760765 10.282396 13.442383 7.217972 8.770381 31 C 8.192101 11.674816 14.702786 8.445781 10.007676 32 H 2.776649 2.370469 6.075150 3.303774 4.076695 33 H 3.337910 3.902275 7.420183 2.565764 2.075213 34 H 3.338699 2.313480 6.390838 3.351786 2.059529 35 H 4.386690 4.978506 6.951286 2.528425 5.199197 36 H 4.789375 3.945035 5.471992 3.109155 5.151974 37 H 3.829600 4.646925 7.094318 3.846515 5.928549 38 H 5.213271 4.582866 6.354687 0.972400 2.490743 39 H 6.454322 4.491387 4.493804 2.326747 3.856750 40 H 6.945960 2.570733 2.607769 5.835693 5.079379 41 H 8.348579 5.191265 2.597027 4.752314 5.400487 42 H 5.815956 3.132164 5.825146 4.845571 2.128366 43 H 2.453219 6.811751 11.101075 6.152350 6.676722 44 H 8.044307 6.176484 6.755979 4.637004 3.129602 45 H 4.442047 8.712691 12.664827 7.040957 8.071741 46 H 4.895422 7.379590 10.105412 3.875975 5.879358 47 H 6.783431 10.855020 14.514986 8.490532 9.718254 48 H 7.107697 9.837717 12.361183 6.141197 8.011516 6 7 8 9 10 6 N 0.000000 7 N 5.127515 0.000000 8 N 6.974591 2.255207 0.000000 9 N 7.611386 10.683682 12.751706 0.000000 10 C 3.200748 2.981467 4.423501 10.326555 0.000000 11 C 2.490471 4.472252 5.863577 10.043048 1.558558 12 C 3.542968 2.429482 3.603141 10.337795 1.548944 13 C 4.650411 3.361982 4.201708 11.773994 1.536020 14 C 3.033253 5.406525 6.925697 10.123516 2.553372 15 C 1.296796 4.929692 6.484666 8.868314 2.546306 16 C 5.508263 4.199759 4.379295 12.879345 2.574754 17 C 5.473654 3.651652 4.517682 12.162331 2.547829 18 C 1.379048 6.023125 7.795236 6.865112 4.408485 19 C 6.841124 5.095162 4.850971 14.178276 3.864487 20 C 6.813198 4.640980 4.975612 13.519016 3.842108 21 C 6.042146 2.199896 1.322903 12.284052 3.533344 22 C 2.313749 6.499823 7.978131 7.767720 4.790059 23 C 7.379494 5.254585 5.111347 14.444938 4.328791 24 C 2.457353 6.731577 8.659788 5.389628 5.511435 25 C 6.437518 1.321988 1.355175 11.788171 4.084866 26 C 3.735591 7.966062 9.809823 4.831766 6.814768 27 C 2.838811 6.452353 8.555203 4.833233 5.539424 28 C 4.872915 8.810305 10.734148 3.509116 7.906569 29 C 4.221537 7.463715 9.596556 3.510561 6.832809 30 C 5.068342 8.587469 10.637984 2.595271 7.915583 31 C 6.469702 9.717127 11.783340 1.159827 9.236671 32 H 3.327569 4.962342 5.977450 10.938609 2.141268 33 H 2.953636 2.718885 4.199687 9.349421 2.163696 34 H 3.978890 3.304609 3.917324 10.979147 2.197512 35 H 2.804704 5.331899 7.108643 9.339606 2.827952 36 H 4.066921 5.511168 6.830776 11.085363 2.770619 37 H 3.275106 6.411630 7.883368 10.192924 3.500308 38 H 3.765299 1.996137 4.086640 9.639122 1.934735 39 H 5.243144 3.552152 4.839664 11.457847 2.711172 40 H 7.577120 5.915350 5.373698 15.021297 4.726319 41 H 7.552839 5.227846 5.582038 13.926102 4.710898 42 H 6.366247 3.227668 2.152016 12.879505 3.923538 43 H 3.356132 7.347506 8.724710 7.732918 5.806315 44 H 7.160556 2.101074 2.149841 11.988144 4.924126 45 H 4.091047 8.424219 10.120843 5.633836 7.123523 46 H 2.468021 5.638171 7.807939 5.651740 4.735039 47 H 5.836215 9.791394 11.655514 3.490588 8.895298 48 H 4.853899 7.547571 9.735327 3.492849 7.145005 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909993 3.078112 0.000000 15 C 1.507329 2.897081 3.869496 2.494697 0.000000 16 C 3.169944 3.087172 1.393689 3.847568 4.491769 17 C 3.562866 3.641470 1.394819 3.623493 4.909773 18 C 3.672238 4.402780 5.887661 4.292494 2.217508 19 C 4.449367 4.387758 2.448824 4.869615 5.830853 20 C 4.740701 4.801021 2.438337 4.686307 6.165442 21 C 4.828563 2.528759 3.455052 6.032556 5.410089 22 C 3.915560 4.544745 6.179271 4.770784 2.436449 23 C 5.074582 5.075568 2.792874 5.197096 6.527617 24 C 4.939419 5.511988 7.017439 5.350465 3.585204 25 C 5.612336 3.474294 4.081739 6.530771 6.170851 26 C 6.159594 6.691750 8.323206 6.587720 4.722714 27 C 5.221366 5.696074 7.002993 5.436084 4.123583 28 C 7.352502 7.803610 9.419783 7.672031 5.972104 29 C 6.582593 6.965276 8.270781 6.703701 5.508376 30 C 7.535453 7.923770 9.398120 7.723663 6.301570 31 C 8.916109 9.246834 10.699521 9.037512 7.718825 32 H 1.093567 2.823435 2.632581 2.150535 2.110572 33 H 2.842562 1.091703 3.462093 4.180640 2.622263 34 H 2.744913 1.089057 2.864840 4.224336 3.064517 35 H 2.166401 4.186604 3.544982 1.090471 2.752861 36 H 2.171144 4.246145 2.707711 1.092585 3.447078 37 H 2.163945 4.705922 4.019984 1.092507 2.726525 38 H 3.223696 2.422518 2.716318 3.776986 3.753578 39 H 3.747123 3.882955 2.129605 3.621585 4.933989 40 H 5.163910 5.067191 3.424239 5.653255 6.474373 41 H 5.620684 5.709978 3.422457 5.386049 7.020787 42 H 4.985397 2.864713 3.750284 6.271235 5.563177 43 H 4.950675 5.415567 7.178688 5.814342 3.496193 44 H 6.468059 4.457379 4.879951 7.254395 7.021523 45 H 6.339462 6.911419 8.605114 6.862654 4.847043 46 H 4.575690 5.048249 6.140517 4.718242 3.721252 47 H 8.288948 8.730180 10.411781 8.629166 6.866651 48 H 7.048917 7.364401 8.505954 7.056837 6.141194 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627967 6.794395 0.000000 19 C 1.383786 2.782825 7.989662 0.000000 20 C 2.755757 1.390590 8.133058 2.424285 0.000000 21 C 3.503155 4.153034 6.830208 4.224713 4.786074 22 C 6.652382 7.277871 1.367467 8.007323 8.547400 23 C 2.365087 2.384347 8.633152 1.386047 1.385025 24 C 7.896800 7.766726 1.475716 9.250555 9.139632 25 C 4.675785 4.180475 7.306990 5.288298 4.842671 26 C 9.120809 9.131344 2.510310 10.486272 10.498653 27 C 8.067684 7.524269 2.483250 9.374608 8.902698 28 C 10.308927 10.119095 3.780647 11.667213 11.499408 29 C 9.385748 8.689211 3.762905 10.674536 10.056105 30 C 10.429299 9.923381 4.269877 11.754475 11.300959 31 C 11.776654 11.142506 5.705297 13.086861 12.509684 32 H 2.753432 3.844327 4.310442 3.981218 4.814156 33 H 4.137565 4.473235 3.609987 5.461308 5.725485 34 H 2.924511 4.163908 4.685061 4.205068 5.162249 35 H 4.573154 3.832833 4.106378 5.595520 4.991238 36 H 3.389142 2.998906 5.355537 4.175110 3.850433 37 H 4.567135 4.625708 4.322656 5.534444 5.580571 38 H 3.998045 2.878849 4.908503 5.047149 4.192688 39 H 3.350037 1.083006 6.583924 3.865787 2.146102 40 H 2.151686 3.865191 8.644957 1.082420 3.409506 41 H 3.838781 2.163384 8.899946 3.399324 1.083099 42 H 3.403235 4.637628 7.079732 4.051989 5.151380 43 H 7.569212 8.314961 2.211931 8.913805 9.571532 44 H 5.560419 4.719853 8.034837 6.055927 5.273251 45 H 9.259941 9.533222 2.740590 10.625845 10.873239 46 H 7.289256 6.552390 2.671271 8.554107 7.922548 47 H 11.249148 11.154622 4.655520 12.615050 12.532640 48 H 9.710420 8.759425 4.630188 10.945427 10.094112 21 22 23 24 25 21 C 0.000000 22 C 6.879708 0.000000 23 C 4.794272 8.841028 0.000000 24 C 7.831684 2.538569 9.780704 0.000000 25 C 2.090241 7.712165 5.337710 8.008304 0.000000 26 C 8.956308 3.033326 11.088180 1.400292 9.210036 27 C 7.899130 3.763343 9.717088 1.400087 7.713791 28 C 9.984847 4.413438 12.185818 2.421515 10.026685 29 C 9.045096 4.946597 10.946914 2.421522 8.666642 30 C 10.026018 5.209405 12.123478 2.794360 9.781401 31 C 11.257006 6.620919 13.394931 4.229802 10.860558 32 H 4.832053 4.222210 4.842540 5.693605 5.970145 33 H 3.240695 3.837312 6.111861 4.603678 3.883705 34 H 2.645461 4.506825 5.150953 5.941788 4.135717 35 H 6.340959 4.877895 5.741592 4.913144 6.511716 36 H 6.021105 5.792354 4.342331 6.410441 6.494746 37 H 6.910500 4.659016 5.957933 5.393334 7.551701 38 H 3.707479 5.653476 5.091710 5.580994 3.188969 39 H 4.605851 7.257928 3.369882 7.385677 4.197512 40 H 4.711261 8.512576 2.161110 9.970310 6.014914 41 H 5.593950 9.417496 2.143793 9.809658 5.321471 42 H 1.080347 6.925059 4.875368 8.200757 3.149627 43 H 7.618080 1.079845 9.810921 2.943217 8.516097 44 H 3.134324 8.550962 5.900642 8.600378 1.080344 45 H 9.173140 2.746512 11.342642 2.161853 9.651647 46 H 7.210155 4.023737 8.801616 2.145956 6.906303 47 H 10.885090 5.077510 13.182004 3.404454 10.988983 48 H 9.312466 5.884867 11.087678 3.404658 8.695777 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805049 6.145928 8.074121 7.524356 8.389760 33 H 5.744726 4.810743 6.817051 6.048041 6.948028 34 H 7.008023 6.345541 8.214014 7.654736 8.499836 35 H 6.208027 4.753229 7.158084 5.933533 7.041436 36 H 7.668601 6.415661 8.736040 7.653695 8.731077 37 H 6.494423 5.650562 7.607829 6.897191 7.785078 38 H 6.940074 5.166877 7.779485 6.241429 7.477363 39 H 8.778626 6.965437 9.658686 8.037781 9.330831 40 H 11.148105 10.201868 12.377758 11.529015 12.553622 41 H 11.191362 9.445584 12.119491 10.520483 11.815854 42 H 9.257182 8.434543 10.368235 9.638434 10.542340 43 H 2.931357 4.299562 4.260161 5.300624 5.284879 44 H 9.805584 8.155528 10.514825 8.989049 10.142721 45 H 1.084376 3.401791 2.132086 3.872258 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394177 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261779 3.316123 0.000000 34 H 9.863793 2.595877 1.778730 0.000000 35 H 8.290705 3.058536 4.274442 4.726638 0.000000 36 H 10.018343 2.494292 4.741463 4.533667 1.776111 37 H 9.103962 2.475913 4.896141 4.856741 1.774527 38 H 8.643492 4.034869 2.566637 3.477955 3.475485 39 H 10.481068 4.297687 4.508462 4.620041 3.511447 40 H 13.912680 4.513629 6.141316 4.679870 6.473333 41 H 12.961104 5.788887 6.573284 6.162813 5.545007 42 H 11.821766 4.754474 3.634860 2.541872 6.739247 43 H 6.625178 5.158061 4.668431 5.281202 5.936034 44 H 11.126475 6.907398 4.773585 5.187332 7.119401 45 H 4.584069 6.830949 6.002402 7.062384 6.641882 46 H 4.598855 5.583463 4.264855 5.810414 3.948626 47 H 2.674810 8.949367 7.732850 9.072811 8.159150 48 H 2.675666 8.055518 6.498109 8.157980 6.177705 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975367 4.812362 0.000000 39 H 3.135361 4.678225 2.401710 0.000000 40 H 4.986881 6.192081 6.023746 4.948128 0.000000 41 H 4.510861 6.278311 4.741083 2.495395 4.297308 42 H 6.247486 7.042241 4.523980 5.261206 4.306535 43 H 6.831430 5.626122 6.641808 8.315982 9.351580 44 H 7.182074 8.308158 3.713298 4.573602 6.813167 45 H 7.950718 6.658898 7.493757 9.290995 11.199995 46 H 5.620665 5.092292 4.207835 5.937777 9.433598 47 H 9.705395 8.495311 8.826139 10.719881 13.288431 48 H 7.922161 7.343301 6.295863 8.002691 11.857140 41 42 43 44 45 41 H 0.000000 42 H 6.049622 0.000000 43 H 10.460685 7.595433 0.000000 44 H 5.553264 4.165320 9.357837 0.000000 45 H 11.635339 9.351916 2.297296 10.328796 0.000000 46 H 8.421686 7.814634 4.764766 7.318377 4.294074 47 H 13.172891 11.221971 4.718010 11.487138 2.455934 48 H 10.455787 9.999574 6.316590 8.894933 4.956298 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833372 0.0627951 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6005943543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5584555027 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3182 643. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2060 123. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000447 -0.000002824 -0.000001794 2 9 0.000000274 -0.000001893 -0.000000414 3 9 -0.000000172 0.000001542 0.000000181 4 8 -0.000000151 0.000001322 0.000000513 5 7 0.000000039 -0.000000847 0.000002921 6 7 -0.000000072 -0.000000306 -0.000001342 7 7 0.000000186 0.000000636 0.000003066 8 7 0.000000233 -0.000000989 0.000004604 9 7 -0.000000312 0.000001644 -0.000000135 10 6 -0.000000042 0.000000167 -0.000000038 11 6 -0.000000016 -0.000000374 -0.000001487 12 6 0.000000245 -0.000001246 0.000001220 13 6 -0.000000061 0.000000533 0.000000094 14 6 -0.000000165 0.000000981 -0.000002548 15 6 0.000000304 -0.000000925 -0.000001548 16 6 0.000000009 -0.000000508 -0.000000143 17 6 -0.000000222 0.000001898 0.000000397 18 6 -0.000000049 -0.000001265 -0.000001481 19 6 0.000000147 -0.000000207 -0.000000009 20 6 -0.000000297 0.000002296 0.000000365 21 6 -0.000000041 -0.000001144 0.000003303 22 6 0.000000325 -0.000002661 -0.000001508 23 6 -0.000000325 0.000001211 0.000000072 24 6 0.000000185 -0.000000575 -0.000001095 25 6 -0.000000162 0.000000557 0.000004481 26 6 0.000000290 -0.000001396 -0.000001389 27 6 -0.000000137 0.000000815 -0.000000682 28 6 0.000000073 -0.000000805 -0.000001150 29 6 -0.000000213 0.000001354 -0.000000350 30 6 -0.000000189 0.000000564 -0.000000636 31 6 0.000000010 0.000001266 -0.000000469 32 1 0.000000140 -0.000001142 -0.000001813 33 1 0.000000232 -0.000001183 0.000001306 34 1 0.000000302 -0.000002090 0.000000847 35 1 -0.000000289 0.000001768 -0.000002215 36 1 -0.000000211 0.000001419 -0.000002533 37 1 -0.000000123 0.000000583 -0.000003631 38 1 -0.000000221 0.000001426 0.000001532 39 1 -0.000000398 0.000002731 0.000000550 40 1 0.000000126 -0.000001034 -0.000000326 41 1 -0.000000492 0.000003378 0.000000583 42 1 0.000000456 -0.000002366 0.000002841 43 1 0.000000498 -0.000003537 -0.000001803 44 1 -0.000000115 0.000001265 0.000005268 45 1 0.000000323 -0.000002398 -0.000001980 46 1 -0.000000216 0.000001333 -0.000000288 47 1 0.000000201 -0.000001372 -0.000001486 48 1 -0.000000352 0.000002398 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005268 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000064 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 65 DE= -6.59D-11 DEPred=-4.15D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00119 0.00296 0.00320 0.00544 0.00609 Eigenvalues --- 0.00872 0.00997 0.01241 0.01478 0.01544 Eigenvalues --- 0.01752 0.01847 0.01943 0.02093 0.02100 Eigenvalues --- 0.02153 0.02163 0.02184 0.02203 0.02205 Eigenvalues --- 0.02209 0.02216 0.02220 0.02250 0.02266 Eigenvalues --- 0.02271 0.02282 0.02289 0.02332 0.02483 Eigenvalues --- 0.02513 0.02679 0.02770 0.02967 0.03896 Eigenvalues --- 0.04957 0.05262 0.05335 0.05553 0.05621 Eigenvalues --- 0.05692 0.05894 0.06331 0.06470 0.06865 Eigenvalues --- 0.07776 0.08270 0.08436 0.09320 0.12417 Eigenvalues --- 0.14337 0.15257 0.15465 0.15908 0.15986 Eigenvalues --- 0.16001 0.16001 0.16003 0.16009 0.16014 Eigenvalues --- 0.16022 0.16071 0.16148 0.16352 0.17097 Eigenvalues --- 0.17802 0.19567 0.19988 0.21979 0.22037 Eigenvalues --- 0.22772 0.22956 0.23311 0.24020 0.24120 Eigenvalues --- 0.24260 0.24724 0.24864 0.24991 0.25151 Eigenvalues --- 0.25373 0.25899 0.25917 0.26598 0.27579 Eigenvalues --- 0.28636 0.29040 0.29670 0.30985 0.32007 Eigenvalues --- 0.32580 0.32888 0.33245 0.34511 0.34546 Eigenvalues --- 0.34621 0.34706 0.34883 0.35002 0.35226 Eigenvalues --- 0.35480 0.35489 0.35512 0.35633 0.35643 Eigenvalues --- 0.35727 0.35821 0.35982 0.36058 0.36232 Eigenvalues --- 0.36365 0.40224 0.41965 0.42109 0.42616 Eigenvalues --- 0.43159 0.43538 0.44493 0.45929 0.46339 Eigenvalues --- 0.46747 0.47116 0.47478 0.47778 0.47852 Eigenvalues --- 0.48374 0.48834 0.49505 0.50038 0.52315 Eigenvalues --- 0.52514 0.53583 0.54913 0.56514 0.61138 Eigenvalues --- 0.64635 0.66114 1.28306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-9.31128950D-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: 0.54534 0.45466 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 -0.00000 0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 -0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 0.00000 -0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 -0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 -0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 -0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 -0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 -0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 -0.00000 0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 0.00000 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0.00000 -0.00000 -3.13860 D115 3.14063 0.00000 -0.00000 0.00000 0.00000 3.14063 D116 0.00087 0.00000 -0.00000 0.00000 -0.00000 0.00087 D117 -0.00146 0.00000 0.00000 -0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13338 0.00000 0.00000 -0.00000 0.00000 3.13339 D120 -0.00525 0.00000 0.00000 -0.00000 0.00000 -0.00525 D121 0.00344 0.00000 -0.00000 0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 -0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.005446D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758883 -1.708859 2.595365 2 9 0 -3.549904 -0.981887 1.771352 3 9 0 -6.992969 -0.952893 -1.393298 4 8 0 -0.814893 0.231222 -1.270353 5 7 0 -2.111743 2.017690 0.699464 6 7 0 1.553710 -1.055945 0.250848 7 7 0 -1.844011 2.724656 -0.422983 8 7 0 -3.651493 3.571084 0.627028 9 7 0 8.626142 1.001676 -1.667509 10 6 0 -1.512632 -0.224606 -0.138020 11 6 0 -0.879753 -1.584669 0.284819 12 6 0 -1.359987 0.815567 0.999508 13 6 0 -2.998398 -0.432611 -0.467551 14 6 0 -0.817416 -2.562673 -0.892889 15 6 0 0.487351 -1.413731 0.896253 16 6 0 -3.943223 -0.796321 0.490253 17 6 0 -3.470647 -0.255229 -1.767950 18 6 0 2.655987 -0.987357 1.076714 19 6 0 -5.286856 -0.977090 0.213063 20 6 0 -4.810280 -0.426536 -2.099278 21 6 0 -3.195512 2.528503 1.301695 22 6 0 2.413457 -1.305253 2.384417 23 6 0 -5.696576 -0.784500 -1.096962 24 6 0 3.950462 -0.574594 0.500780 25 6 0 -2.794242 3.643734 -0.420034 26 6 0 5.148899 -0.723889 1.209496 27 6 0 3.985184 -0.018275 -0.783567 28 6 0 6.353256 -0.318196 0.657533 29 6 0 5.184405 0.388892 -1.346609 30 6 0 6.374182 0.241631 -0.625187 31 6 0 7.619632 0.661779 -1.202100 32 1 0 -1.533288 -2.001977 1.055943 33 1 0 -0.304804 1.077921 1.097356 34 1 0 -1.724119 0.427677 1.949769 35 1 0 -0.155890 -2.176998 -1.669269 36 1 0 -1.812393 -2.713188 -1.318456 37 1 0 -0.436360 -3.529156 -0.554840 38 1 0 -1.006736 1.179356 -1.369345 39 1 0 -2.756408 0.018077 -2.534806 40 1 0 -5.984389 -1.255973 0.992361 41 1 0 -5.164690 -0.286438 -3.113118 42 1 0 -3.603726 2.118350 2.213992 43 1 0 3.097929 -1.312013 3.219591 44 1 0 -2.863480 4.390525 -1.197628 45 1 0 5.150315 -1.171786 2.197048 46 1 0 3.058080 0.092158 -1.333401 47 1 0 7.277060 -0.438437 1.211771 48 1 0 5.203484 0.821398 -2.340494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446699 0.000000 3 F 8.750550 4.676596 0.000000 4 O 4.602657 4.266601 6.291731 0.000000 5 N 5.071696 3.494956 6.085260 2.958625 0.000000 6 N 2.560235 5.325814 8.703997 3.095340 4.804585 7 N 5.961672 4.632887 6.401379 2.827426 1.353280 8 N 7.155667 4.695673 5.976082 4.775043 2.188404 9 N 9.349485 12.806889 15.743322 9.480743 11.042510 10 C 3.851517 2.893036 5.669235 1.405986 2.467428 11 C 2.835343 3.114937 6.370764 2.391699 3.829715 12 C 3.661843 2.936379 6.370515 2.406420 1.449229 13 C 5.012726 2.370349 4.133316 2.419268 2.855181 14 C 3.921942 4.130806 6.401504 2.819278 5.019023 15 C 1.745798 4.153518 7.836428 3.015939 4.309137 16 C 5.232019 1.352905 3.587928 3.733902 3.364037 17 C 6.248238 3.613997 3.610243 2.745409 3.619518 18 C 2.534929 6.244648 9.960146 4.363561 5.648351 19 C 6.539252 2.333515 2.343459 4.864052 4.391656 20 C 7.395918 4.108375 2.353634 4.133144 4.592309 21 C 5.938523 3.559355 5.814102 4.190498 1.340958 22 C 1.716103 6.003506 10.142787 5.112762 5.861608 23 C 7.494042 3.588090 1.340451 4.989246 4.891875 24 C 3.982463 7.618118 11.112575 5.147315 6.596191 25 C 7.097012 5.173932 6.301233 4.035604 2.088803 26 C 4.707763 8.720746 12.419820 6.529065 7.777744 27 C 4.968327 8.014594 11.034724 4.831144 6.596746 28 C 6.081624 9.987676 13.517784 7.443183 8.781476 29 C 6.286888 9.374906 12.251163 6.001854 7.750688 30 C 6.760765 10.282406 13.442381 7.217973 8.770404 31 C 8.192102 11.674827 14.702783 8.445783 10.007702 32 H 2.776650 2.370471 6.075152 3.303774 4.076692 33 H 3.337904 3.902276 7.420183 2.565762 2.075214 34 H 3.338694 2.313481 6.390842 3.351786 2.059529 35 H 4.386692 4.978504 6.951276 2.528427 5.199199 36 H 4.789377 3.945030 5.471984 3.109159 5.151972 37 H 3.829605 4.646924 7.094313 3.846516 5.928549 38 H 5.213264 4.582865 6.354687 0.972400 2.490745 39 H 6.454319 4.491387 4.493804 2.326748 3.856753 40 H 6.945967 2.570733 2.607768 5.835693 5.079375 41 H 8.348579 5.191265 2.597027 4.752314 5.400488 42 H 5.815955 3.132139 5.825121 4.845565 2.128366 43 H 2.453219 6.811759 11.101079 6.152345 6.676724 44 H 8.044302 6.176474 6.755967 4.637004 3.129602 45 H 4.442047 8.712697 12.664828 7.040952 8.071741 46 H 4.895423 7.379601 10.105410 3.875981 5.879394 47 H 6.783431 10.855027 14.514985 8.490529 9.718263 48 H 7.107698 9.837729 12.361180 6.141203 8.011554 6 7 8 9 10 6 N 0.000000 7 N 5.127524 0.000000 8 N 6.974601 2.255207 0.000000 9 N 7.611386 10.683708 12.751749 0.000000 10 C 3.200750 2.981470 4.423493 10.326561 0.000000 11 C 2.490471 4.472254 5.863569 10.043048 1.558557 12 C 3.542976 2.429482 3.603140 10.337814 1.548945 13 C 4.650412 3.361983 4.201692 11.773997 1.536019 14 C 3.033249 5.406529 6.925685 10.123508 2.553372 15 C 1.296796 4.929694 6.484666 8.868314 2.546306 16 C 5.508266 4.199758 4.379274 12.879351 2.574754 17 C 5.473651 3.651657 4.517665 12.162328 2.547829 18 C 1.379048 6.023131 7.795249 6.865113 4.408486 19 C 6.841125 5.095161 4.850946 14.178279 3.864487 20 C 6.813195 4.640984 4.975591 13.519011 3.842108 21 C 6.042157 2.199897 1.322902 12.284091 3.533337 22 C 2.313749 6.499822 7.978139 7.767721 4.790059 23 C 7.379493 5.254587 5.111322 14.444937 4.328791 24 C 2.457353 6.731590 8.659810 5.389629 5.511438 25 C 6.437527 1.321988 1.355175 11.788207 4.084863 26 C 3.735592 7.966068 9.809840 4.831766 6.814769 27 C 2.838810 6.452380 8.555240 4.833233 5.539431 28 C 4.872916 8.810315 10.734172 3.509116 7.906571 29 C 4.221536 7.463746 9.596598 3.510561 6.832816 30 C 5.068342 8.587490 10.638020 2.595271 7.915588 31 C 6.469702 9.717151 11.783380 1.159827 9.236676 32 H 3.327569 4.962342 5.977439 10.938609 2.141267 33 H 2.953648 2.718883 4.199690 9.349444 2.163696 34 H 3.978898 3.304609 3.917324 10.979166 2.197513 35 H 2.804700 5.331904 7.108634 9.339597 2.827952 36 H 4.066918 5.511172 6.830760 11.085354 2.770619 37 H 3.275100 6.411633 7.883357 10.192910 3.500308 38 H 3.765300 1.996142 4.086638 9.639130 1.934735 39 H 5.243139 3.552159 4.839652 11.457841 2.711172 40 H 7.577123 5.915348 5.373672 15.021302 4.726319 41 H 7.552834 5.227851 5.582019 13.926094 4.710898 42 H 6.366257 3.227668 2.152016 12.879545 3.923528 43 H 3.356132 7.347504 8.724720 7.732920 5.806314 44 H 7.160565 2.101074 2.149842 11.988182 4.924123 45 H 4.091049 8.424216 10.120851 5.633836 7.123522 46 H 2.468019 5.638209 7.807982 5.651741 4.735048 47 H 5.836217 9.791400 11.655534 3.490588 8.895299 48 H 4.853897 7.547611 9.735378 3.492850 7.145015 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532114 3.909994 3.078109 0.000000 15 C 1.507330 2.897083 3.869496 2.494697 0.000000 16 C 3.169944 3.087172 1.393689 3.847564 4.491772 17 C 3.562865 3.641471 1.394819 3.623488 4.909771 18 C 3.672238 4.402788 5.887662 4.292491 2.217508 19 C 4.449367 4.387758 2.448824 4.869610 5.830855 20 C 4.740700 4.801023 2.438337 4.686301 6.165440 21 C 4.828556 2.528758 3.455037 6.032545 5.410089 22 C 3.915560 4.544747 6.179271 4.770784 2.436449 23 C 5.074581 5.075569 2.792875 5.197090 6.527617 24 C 4.939419 5.512000 7.017440 5.350460 3.585204 25 C 5.612333 3.474294 4.081731 6.530767 6.170852 26 C 6.159594 6.691757 8.323206 6.587720 4.722714 27 C 5.221365 5.696096 7.002996 5.436072 4.123583 28 C 7.352502 7.803620 9.419784 7.672029 5.972105 29 C 6.582591 6.965298 8.270784 6.703689 5.508375 30 C 7.535453 7.923787 9.398122 7.723656 6.301570 31 C 8.916109 9.246853 10.699523 9.037504 7.718825 32 H 1.093567 2.823433 2.632583 2.150535 2.110573 33 H 2.842563 1.091703 3.462093 4.180642 2.622267 34 H 2.744913 1.089057 2.864842 4.224335 3.064519 35 H 2.166401 4.186606 3.544977 1.090471 2.752861 36 H 2.171144 4.246144 2.707707 1.092585 3.447078 37 H 2.163945 4.705922 4.019981 1.092507 2.726524 38 H 3.223696 2.422518 2.716318 3.776987 3.753576 39 H 3.747121 3.882957 2.129605 3.621581 4.933985 40 H 5.163910 5.067191 3.424239 5.653251 6.474376 41 H 5.620682 5.709980 3.422457 5.386042 7.020784 42 H 4.985387 2.864713 3.750266 6.271220 5.563177 43 H 4.950675 5.415568 7.178689 5.814342 3.496193 44 H 6.468057 4.457379 4.879944 7.254392 7.021524 45 H 6.339464 6.911419 8.605114 6.862659 4.847045 46 H 4.575687 5.048277 6.140521 4.718225 3.721251 47 H 8.288949 8.730187 10.411781 8.629166 6.866652 48 H 7.048915 7.364428 8.505958 7.056822 6.141193 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627971 6.794392 0.000000 19 C 1.383786 2.782825 7.989666 0.000000 20 C 2.755757 1.390590 8.133055 2.424285 0.000000 21 C 3.503136 4.153020 6.830221 4.224692 4.786058 22 C 6.652387 7.277869 1.367467 8.007327 8.547400 23 C 2.365087 2.384347 8.633152 1.386048 1.385025 24 C 7.896805 7.766723 1.475716 9.250558 9.139629 25 C 4.675774 4.180468 7.307000 5.288285 4.842662 26 C 9.120813 9.131341 2.510310 10.486275 10.498650 27 C 8.067689 7.524266 2.483250 9.374611 8.902694 28 C 10.308932 10.119092 3.780647 11.667216 11.499404 29 C 9.385754 8.689208 3.762905 10.674540 10.056101 30 C 10.429304 9.923378 4.269877 11.754478 11.300955 31 C 11.776660 11.142503 5.705297 13.086864 12.509679 32 H 2.753434 3.844329 4.310442 3.981220 4.814158 33 H 4.137566 4.473235 3.609998 5.461309 5.725485 34 H 2.924514 4.163911 4.685069 4.205071 5.162253 35 H 4.573149 3.832825 4.106376 5.595513 4.991229 36 H 3.389136 2.998902 5.355535 4.175102 3.850426 37 H 4.567132 4.625704 4.322652 5.534441 5.580566 38 H 3.998044 2.878850 4.908502 5.047148 4.192689 39 H 3.350037 1.083006 6.583919 3.865787 2.146102 40 H 2.151686 3.865191 8.644962 1.082420 3.409506 41 H 3.838781 2.163384 8.899942 3.399324 1.083099 42 H 3.403210 4.637612 7.079747 4.051962 5.151360 43 H 7.569217 8.314960 2.211931 8.913811 9.571532 44 H 5.560410 4.719846 8.034846 6.055915 5.273243 45 H 9.259944 9.533220 2.740591 10.625849 10.873237 46 H 7.289262 6.552388 2.671271 8.554110 7.922544 47 H 11.249152 11.154619 4.655521 12.615053 12.532637 48 H 9.710427 8.759423 4.630189 10.945431 10.094107 21 22 23 24 25 21 C 0.000000 22 C 6.879716 0.000000 23 C 4.794253 8.841030 0.000000 24 C 7.831706 2.538569 9.780704 0.000000 25 C 2.090242 7.712168 5.337699 8.008322 0.000000 26 C 8.956324 3.033326 11.088180 1.400292 9.210047 27 C 7.899164 3.763345 9.717088 1.400087 7.713824 28 C 9.984869 4.413438 12.185817 2.421515 10.026702 29 C 9.045134 4.946599 10.946913 2.421522 8.666679 30 C 10.026050 5.209406 12.123477 2.794360 9.781430 31 C 11.257042 6.620920 13.394930 4.229803 10.860591 32 H 4.832042 4.222211 4.842542 5.693605 5.970140 33 H 3.240699 3.837315 6.111861 4.603694 3.883705 34 H 2.645462 4.506827 5.150957 5.941799 4.135717 35 H 6.340952 4.877895 5.741584 4.913140 6.511713 36 H 6.021090 5.792354 4.342323 6.410437 6.494740 37 H 6.910490 4.659016 5.957928 5.393327 7.551697 38 H 3.707477 5.653471 5.091710 5.580997 3.188969 39 H 4.605842 7.257924 3.369882 7.385672 4.197508 40 H 4.711240 8.512583 2.161110 9.970316 6.014901 41 H 5.593936 9.417493 2.143793 9.809653 5.321464 42 H 1.080347 6.925070 4.875343 8.200780 3.149627 43 H 7.618090 1.079845 9.810924 2.943218 8.516101 44 H 3.134324 8.550964 5.900631 8.600395 1.080344 45 H 9.173147 2.746510 11.342642 2.161853 9.651649 46 H 7.210195 4.023738 8.801615 2.145956 6.906345 47 H 10.885108 5.077510 13.182004 3.404454 10.988996 48 H 9.312512 5.884869 11.087677 3.404658 8.695824 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805050 6.145927 8.074122 7.524355 8.389759 33 H 5.744734 4.810771 6.817064 6.048069 6.948049 34 H 7.008029 6.345561 8.214024 7.654757 8.499852 35 H 6.208027 4.753215 7.158083 5.933520 7.041429 36 H 7.668601 6.415650 8.736038 7.653684 8.731070 37 H 6.494422 5.650544 7.607825 6.897173 7.785067 38 H 6.940072 5.166888 7.779485 6.241440 7.477369 39 H 8.778621 6.965431 9.658680 8.037775 9.330825 40 H 11.148110 10.201873 12.377764 11.529021 12.553627 41 H 11.191357 9.445577 12.119485 10.520475 11.815846 42 H 9.257201 8.434577 10.368260 9.638472 10.542374 43 H 2.931356 4.299565 4.260161 5.300627 5.284881 44 H 9.805594 8.155561 10.514842 8.989088 10.142751 45 H 1.084376 3.401791 2.132085 3.872258 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394177 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261801 3.316122 0.000000 34 H 9.863811 2.595874 1.778730 0.000000 35 H 8.290696 3.058536 4.274447 4.726639 0.000000 36 H 10.018335 2.494292 4.741464 4.533665 1.776111 37 H 9.103949 2.475914 4.896144 4.856739 1.774527 38 H 8.643500 4.034868 2.566634 3.477956 3.475487 39 H 10.481062 4.297688 4.508462 4.620044 3.511439 40 H 13.912686 4.513631 6.141317 4.679873 6.473327 41 H 12.961095 5.788888 6.573284 6.162817 5.544997 42 H 11.821804 4.754459 3.634866 2.541872 6.739236 43 H 6.625180 5.158062 4.668433 5.281204 5.936034 44 H 11.126509 6.907393 4.773585 5.187333 7.119400 45 H 4.584069 6.830951 6.002402 7.062384 6.641888 46 H 4.598855 5.583461 4.264891 5.810439 3.948605 47 H 2.674810 8.949368 7.732858 9.072817 8.159151 48 H 2.675666 8.055516 6.498142 8.158005 6.177687 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975371 4.812363 0.000000 39 H 3.135360 4.678222 2.401712 0.000000 40 H 4.986873 6.192078 6.023745 4.948128 0.000000 41 H 4.510856 6.278305 4.741084 2.495395 4.297308 42 H 6.247465 7.042227 4.523977 5.261194 4.306506 43 H 6.831430 5.626122 6.641802 8.315978 9.351589 44 H 7.182070 8.308155 3.713299 4.573599 6.813154 45 H 7.950723 6.658905 7.493752 9.290990 11.200000 46 H 5.620649 5.092267 4.207852 5.937772 9.433603 47 H 9.705396 8.495311 8.826137 10.719876 13.288437 48 H 7.922146 7.343277 6.295880 8.002685 11.857146 41 42 43 44 45 41 H 0.000000 42 H 6.049604 0.000000 43 H 10.460683 7.595446 0.000000 44 H 5.553256 4.165320 9.357840 0.000000 45 H 11.635336 9.351926 2.297291 10.328797 0.000000 46 H 8.421679 7.814672 4.764769 7.318419 4.294074 47 H 13.172886 11.221992 4.718009 11.487150 2.455934 48 H 10.455777 9.999619 6.316593 8.894983 4.956298 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833378 0.0627949 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6006768230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5585379279 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 3.94D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1329 231. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000380 -0.000002876 -0.000001930 2 9 0.000000262 -0.000001883 -0.000000413 3 9 -0.000000280 0.000001567 0.000000163 4 8 -0.000000176 0.000001402 0.000000480 5 7 0.000000061 -0.000000649 0.000002322 6 7 0.000000080 -0.000000341 -0.000001249 7 7 -0.000000197 0.000000199 0.000003401 8 7 0.000000093 -0.000000326 0.000004667 9 7 -0.000000224 0.000001738 -0.000000169 10 6 -0.000000050 0.000000115 0.000000208 11 6 0.000000039 -0.000000290 -0.000001488 12 6 0.000000129 -0.000001011 0.000001141 13 6 -0.000000117 0.000000510 0.000000084 14 6 -0.000000149 0.000000922 -0.000002537 15 6 0.000000035 -0.000001026 -0.000001465 16 6 0.000000146 -0.000000523 -0.000000136 17 6 -0.000000278 0.000001920 0.000000402 18 6 0.000000262 -0.000001171 -0.000001338 19 6 -0.000000052 -0.000000179 -0.000000187 20 6 -0.000000344 0.000002275 0.000000400 21 6 0.000000529 -0.000001552 0.000003366 22 6 0.000000392 -0.000002600 -0.000001739 23 6 -0.000000067 0.000001209 0.000000175 24 6 0.000000058 -0.000000643 -0.000001159 25 6 0.000000087 0.000000259 0.000004405 26 6 0.000000125 -0.000001439 -0.000001551 27 6 -0.000000135 0.000000798 -0.000000456 28 6 0.000000114 -0.000000852 -0.000001282 29 6 -0.000000192 0.000001447 -0.000000233 30 6 -0.000000049 0.000000617 -0.000000647 31 6 -0.000000236 0.000001135 -0.000000364 32 1 0.000000174 -0.000001173 -0.000001826 33 1 0.000000149 -0.000001222 0.000001319 34 1 0.000000324 -0.000002116 0.000000810 35 1 -0.000000275 0.000001769 -0.000002219 36 1 -0.000000223 0.000001411 -0.000002532 37 1 -0.000000112 0.000000570 -0.000003641 38 1 -0.000000201 0.000001476 0.000001507 39 1 -0.000000400 0.000002714 0.000000548 40 1 0.000000157 -0.000001024 -0.000000309 41 1 -0.000000484 0.000003378 0.000000606 42 1 0.000000333 -0.000002331 0.000003006 43 1 0.000000493 -0.000003516 -0.000001807 44 1 -0.000000163 0.000001327 0.000005265 45 1 0.000000348 -0.000002509 -0.000001999 46 1 -0.000000204 0.000001432 -0.000000259 47 1 0.000000199 -0.000001455 -0.000001540 48 1 -0.000000359 0.000002515 0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005265 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000476 RMS 0.000000114 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 66 DE= 3.68D-11 DEPred=-2.01D-11 R=-1.84D+00 Trust test=-1.84D+00 RLast= 5.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00107 0.00281 0.00334 0.00483 0.00638 Eigenvalues --- 0.00870 0.01028 0.01136 0.01483 0.01521 Eigenvalues --- 0.01767 0.01878 0.01942 0.02099 0.02100 Eigenvalues --- 0.02149 0.02162 0.02181 0.02197 0.02207 Eigenvalues --- 0.02212 0.02218 0.02223 0.02250 0.02264 Eigenvalues --- 0.02276 0.02285 0.02294 0.02321 0.02469 Eigenvalues --- 0.02511 0.02706 0.02798 0.03046 0.03908 Eigenvalues --- 0.04977 0.05083 0.05296 0.05496 0.05620 Eigenvalues --- 0.05697 0.05964 0.06363 0.06475 0.07171 Eigenvalues --- 0.07762 0.08259 0.08355 0.09307 0.12324 Eigenvalues --- 0.14403 0.14634 0.15230 0.15911 0.15995 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16013 Eigenvalues --- 0.16036 0.16071 0.16145 0.16302 0.17143 Eigenvalues --- 0.17660 0.19325 0.20258 0.21965 0.22007 Eigenvalues --- 0.22722 0.23063 0.23288 0.24014 0.24051 Eigenvalues --- 0.24251 0.24727 0.24884 0.24990 0.25183 Eigenvalues --- 0.25286 0.25902 0.25905 0.26557 0.27241 Eigenvalues --- 0.28355 0.29010 0.29654 0.30835 0.32059 Eigenvalues --- 0.32391 0.32743 0.32910 0.34512 0.34547 Eigenvalues --- 0.34628 0.34706 0.34878 0.34930 0.35052 Eigenvalues --- 0.35477 0.35487 0.35508 0.35583 0.35647 Eigenvalues --- 0.35712 0.35771 0.35987 0.36050 0.36163 Eigenvalues --- 0.36299 0.39972 0.41940 0.42144 0.42563 Eigenvalues --- 0.43015 0.43532 0.44539 0.45905 0.46157 Eigenvalues --- 0.46766 0.46917 0.47499 0.47776 0.47825 Eigenvalues --- 0.48478 0.48731 0.49457 0.50070 0.52104 Eigenvalues --- 0.52363 0.53516 0.54886 0.56380 0.60686 Eigenvalues --- 0.64093 0.65344 1.27991 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-3.58023211D-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: 0.33490 0.66510 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 -0.00000 0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 -0.00000 0.00000 -0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 0.00000 2.89528 R20 2.84844 0.00000 -0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 0.00000 0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 0.00000 0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 0.00000 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0.00000 1.92810 A55 2.14125 0.00000 0.00000 -0.00000 -0.00000 2.14125 A56 2.21383 -0.00000 -0.00000 0.00000 -0.00000 2.21383 A57 1.92114 0.00000 -0.00000 -0.00000 -0.00000 1.92114 A58 2.11133 -0.00000 0.00000 -0.00000 0.00000 2.11133 A59 2.25062 -0.00000 -0.00000 0.00000 -0.00000 2.25062 A60 2.06846 -0.00000 0.00000 -0.00000 -0.00000 2.06846 A61 2.08445 -0.00000 -0.00000 0.00000 0.00000 2.08445 A62 2.13027 0.00000 0.00000 -0.00000 -0.00000 2.13027 A63 2.12162 -0.00000 -0.00000 0.00000 -0.00000 2.12162 A64 2.08392 0.00000 0.00000 -0.00000 -0.00000 2.08392 A65 2.07764 -0.00000 0.00000 0.00000 0.00000 2.07764 A66 2.00330 0.00000 0.00000 0.00000 0.00000 2.00330 A67 2.12355 0.00000 0.00000 -0.00000 -0.00000 2.12355 A68 2.15632 -0.00000 -0.00000 0.00000 0.00000 2.15632 A69 2.10725 0.00000 -0.00000 -0.00000 -0.00000 2.10725 A70 2.10143 -0.00000 -0.00000 0.00000 -0.00000 2.10143 A71 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A72 2.10697 -0.00000 -0.00000 -0.00000 -0.00000 2.10697 A73 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0.00000 0.00000 1.20341 D44 -0.90348 -0.00000 -0.00000 0.00000 0.00000 -0.90347 D45 -0.88602 -0.00000 -0.00000 0.00000 0.00000 -0.88602 D46 -2.97005 0.00000 -0.00000 0.00000 0.00000 -2.97005 D47 1.20625 0.00000 -0.00000 0.00000 0.00000 1.20626 D48 -3.06601 0.00000 -0.00000 0.00000 0.00000 -3.06601 D49 0.07039 0.00000 -0.00000 0.00001 0.00000 0.07039 D50 1.15480 0.00000 -0.00000 0.00000 0.00000 1.15480 D51 -1.99199 0.00000 -0.00000 0.00001 0.00000 -1.99198 D52 -0.96380 -0.00000 -0.00000 0.00000 0.00000 -0.96379 D53 2.17260 -0.00000 -0.00000 0.00001 0.00000 2.17261 D54 1.11837 0.00000 0.00000 0.00000 0.00000 1.11837 D55 -0.98361 -0.00000 0.00000 0.00000 0.00000 -0.98361 D56 -3.07213 -0.00000 0.00000 0.00000 0.00000 -3.07212 D57 -1.07085 -0.00000 0.00000 0.00000 0.00000 -1.07085 D58 3.11035 -0.00000 0.00000 0.00000 0.00000 3.11036 D59 1.02184 -0.00000 0.00000 0.00000 0.00000 1.02185 D60 -3.12354 0.00000 0.00000 0.00000 0.00000 -3.12354 D61 1.05766 0.00000 0.00000 0.00000 0.00000 1.05766 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-0.00000 0.00000 0.00000 -3.13697 D81 0.00061 0.00000 0.00000 -0.00000 0.00000 0.00061 D82 -3.14092 0.00000 -0.00000 0.00000 -0.00000 -3.14092 D83 3.13442 -0.00000 -0.00000 0.00000 0.00000 3.13442 D84 -0.00711 -0.00000 -0.00000 0.00000 -0.00000 -0.00711 D85 0.00341 -0.00000 -0.00000 -0.00000 -0.00000 0.00341 D86 -3.12311 0.00000 0.00000 -0.00000 0.00000 -3.12311 D87 3.13051 -0.00000 -0.00000 -0.00000 -0.00000 3.13051 D88 0.00399 -0.00000 0.00000 -0.00000 -0.00000 0.00398 D89 -2.92821 0.00000 0.00001 -0.00000 0.00000 -2.92821 D90 0.21508 0.00000 0.00001 -0.00000 0.00000 0.21508 D91 0.22839 0.00000 0.00001 -0.00000 0.00000 0.22840 D92 -2.91150 0.00000 0.00001 -0.00000 0.00001 -2.91150 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 D95 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 D96 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D97 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D98 -0.00241 -0.00000 -0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00193 -0.00000 -0.00000 -0.00000 -0.00000 -0.00193 D100 3.13912 -0.00000 0.00000 -0.00000 -0.00000 3.13912 D101 -3.13027 0.00000 0.00000 0.00000 0.00000 -3.13027 D102 0.02489 0.00000 0.00000 -0.00000 0.00000 0.02489 D103 0.00963 -0.00000 0.00000 0.00000 0.00000 0.00963 D104 -3.11840 0.00000 0.00000 -0.00000 0.00000 -3.11840 D105 3.13232 -0.00000 -0.00000 -0.00000 -0.00000 3.13232 D106 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D107 -0.00762 -0.00000 -0.00000 -0.00000 -0.00000 -0.00762 D108 3.13607 0.00000 -0.00000 -0.00000 -0.00000 3.13607 D109 -0.00514 0.00000 0.00000 -0.00000 -0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 -0.00000 -0.00000 -3.13997 D111 3.12309 0.00000 -0.00000 0.00000 0.00000 3.12309 D112 -0.01174 -0.00000 -0.00000 0.00000 -0.00000 -0.01174 D113 0.00116 0.00000 0.00000 -0.00000 0.00000 0.00116 D114 -3.13860 0.00000 0.00000 -0.00000 0.00000 -3.13860 D115 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 D116 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D117 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D119 3.13339 -0.00000 -0.00000 0.00000 0.00000 3.13339 D120 -0.00525 -0.00000 -0.00000 0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 -0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.786004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758879 -1.708879 2.595357 2 9 0 -3.549898 -0.981871 1.771358 3 9 0 -6.992977 -0.952884 -1.393278 4 8 0 -0.814895 0.231209 -1.270366 5 7 0 -2.111730 2.017688 0.699451 6 7 0 1.553707 -1.055951 0.250845 7 7 0 -1.844011 2.724645 -0.423004 8 7 0 -3.651468 3.571095 0.627033 9 7 0 8.626136 1.001708 -1.667488 10 6 0 -1.512631 -0.224612 -0.138029 11 6 0 -0.879755 -1.584676 0.284812 12 6 0 -1.359976 0.815563 0.999495 13 6 0 -2.998399 -0.432613 -0.467552 14 6 0 -0.817420 -2.562682 -0.892895 15 6 0 0.487348 -1.413742 0.896248 16 6 0 -3.943222 -0.796311 0.490258 17 6 0 -3.470653 -0.255239 -1.767950 18 6 0 2.655983 -0.987365 1.076712 19 6 0 -5.286857 -0.977077 0.213076 20 6 0 -4.810288 -0.426542 -2.099272 21 6 0 -3.195484 2.528514 1.301699 22 6 0 2.413453 -1.305269 2.384414 23 6 0 -5.696581 -0.784494 -1.096949 24 6 0 3.950457 -0.574596 0.500782 25 6 0 -2.794234 3.643730 -0.420045 26 6 0 5.148894 -0.723895 1.209498 27 6 0 3.985179 -0.018264 -0.783560 28 6 0 6.353251 -0.318193 0.657539 29 6 0 5.184399 0.388912 -1.346597 30 6 0 6.374176 0.241647 -0.625176 31 6 0 7.619626 0.661803 -1.202084 32 1 0 -1.533293 -2.001983 1.055936 33 1 0 -0.304791 1.077915 1.097335 34 1 0 -1.724102 0.427678 1.949760 35 1 0 -0.155891 -2.177011 -1.669274 36 1 0 -1.812397 -2.713194 -1.318464 37 1 0 -0.436368 -3.529166 -0.554844 38 1 0 -1.006742 1.179342 -1.369364 39 1 0 -2.756416 0.018058 -2.534811 40 1 0 -5.984389 -1.255950 0.992378 41 1 0 -5.164702 -0.286450 -3.113111 42 1 0 -3.603685 2.118371 2.214005 43 1 0 3.097924 -1.312031 3.219588 44 1 0 -2.863479 4.390516 -1.197643 45 1 0 5.150312 -1.171801 2.197045 46 1 0 3.058075 0.092172 -1.333393 47 1 0 7.277055 -0.438438 1.211776 48 1 0 5.203478 0.821427 -2.340478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446693 0.000000 3 F 8.750544 4.676596 0.000000 4 O 4.602665 4.266601 6.291731 0.000000 5 N 5.071702 3.494949 6.085260 2.958626 0.000000 6 N 2.560235 5.325808 8.703998 3.095342 4.804575 7 N 5.961684 4.632875 6.401367 2.827424 1.353280 8 N 7.155669 4.695668 5.976096 4.775051 2.188404 9 N 9.349484 12.806875 15.743326 9.480740 11.042480 10 C 3.851520 2.893035 5.669234 1.405986 2.467429 11 C 2.835343 3.114941 6.370764 2.391699 3.829715 12 C 3.661848 2.936376 6.370516 2.406419 1.449229 13 C 5.012725 2.370349 4.133316 2.419268 2.855181 14 C 3.921939 4.130816 6.401511 2.819276 5.019023 15 C 1.745798 4.153515 7.836426 3.015943 4.309135 16 C 5.232015 1.352905 3.587928 3.733902 3.364033 17 C 6.248237 3.613997 3.610243 2.745409 3.619522 18 C 2.534929 6.244640 9.960144 4.363564 5.648341 19 C 6.539246 2.333515 2.343459 4.864052 4.391653 20 C 7.395915 4.108375 2.353634 4.133145 4.592313 21 C 5.938522 3.559353 5.814120 4.190505 1.340958 22 C 1.716103 6.003497 10.142783 5.112769 5.861605 23 C 7.494037 3.588090 1.340451 4.989247 4.891875 24 C 3.982463 7.618108 11.112575 5.147317 6.596174 25 C 7.097020 5.173921 6.301228 4.035608 2.088803 26 C 4.707763 8.720736 12.419819 6.529068 7.777730 27 C 4.968327 8.014583 11.034727 4.831142 6.596721 28 C 6.081624 9.987664 13.517784 7.443184 8.781458 29 C 6.286888 9.374894 12.251167 6.001851 7.750659 30 C 6.760765 10.282393 13.442383 7.217972 8.770379 31 C 8.192102 11.674814 14.702786 8.445781 10.007674 32 H 2.776649 2.370476 6.075147 3.303774 4.076693 33 H 3.337916 3.902274 7.420184 2.565760 2.075214 34 H 3.338693 2.313479 6.390845 3.351786 2.059529 35 H 4.386688 4.978513 6.951288 2.528425 5.199199 36 H 4.789375 3.945046 5.471992 3.109153 5.151974 37 H 3.829599 4.646935 7.094317 3.846515 5.928549 38 H 5.213277 4.582861 6.354681 0.972400 2.490747 39 H 6.454320 4.491387 4.493804 2.326748 3.856759 40 H 6.945959 2.570734 2.607768 5.835693 5.079370 41 H 8.348576 5.191265 2.597027 4.752315 5.400493 42 H 5.815947 3.132145 5.825152 4.845573 2.128366 43 H 2.453219 6.811749 11.101073 6.152352 6.676722 44 H 8.044312 6.176461 6.755956 4.637006 3.129602 45 H 4.442047 8.712688 12.664825 7.040956 8.071733 46 H 4.895423 7.379590 10.105413 3.875977 5.879366 47 H 6.783431 10.855016 14.514985 8.490531 9.718246 48 H 7.107698 9.837717 12.361184 6.141198 8.011521 6 7 8 9 10 6 N 0.000000 7 N 5.127521 0.000000 8 N 6.974592 2.255207 0.000000 9 N 7.611387 10.683689 12.751711 0.000000 10 C 3.200747 2.981466 4.423498 10.326553 0.000000 11 C 2.490471 4.472252 5.863573 10.043049 1.558557 12 C 3.542964 2.429482 3.603141 10.337788 1.548945 13 C 4.650410 3.361975 4.201702 11.773994 1.536019 14 C 3.033252 5.406525 6.925694 10.123517 2.553373 15 C 1.296796 4.929696 6.484665 8.868315 2.546306 16 C 5.508263 4.199746 4.379277 12.879344 2.574754 17 C 5.473652 3.651650 4.517684 12.162331 2.547829 18 C 1.379048 6.023131 7.795237 6.865113 4.408484 19 C 6.841124 5.095148 4.850951 14.178275 3.864487 20 C 6.813196 4.640976 4.975611 13.519017 3.842108 21 C 6.042144 2.199897 1.322902 12.284050 3.533343 22 C 2.313749 6.499830 7.978131 7.767720 4.790059 23 C 7.379493 5.254575 5.111336 14.444938 4.328791 24 C 2.457353 6.731584 8.659790 5.389629 5.511434 25 C 6.437522 1.321988 1.355175 11.788182 4.084864 26 C 3.735592 7.966066 9.809821 4.831765 6.814766 27 C 2.838810 6.452365 8.555213 4.833234 5.539423 28 C 4.872916 8.810309 10.734147 3.509116 7.906567 29 C 4.221537 7.463727 9.596565 3.510561 6.832808 30 C 5.068342 8.587476 10.637988 2.595271 7.915582 31 C 6.469702 9.717134 11.783344 1.159827 9.236669 32 H 3.327569 4.962340 5.977443 10.938610 2.141267 33 H 2.953633 2.718887 4.199688 9.349412 2.163695 34 H 3.978882 3.304609 3.917323 10.979135 2.197513 35 H 2.804703 5.331900 7.108643 9.339606 2.827953 36 H 4.066920 5.511165 6.830771 11.085363 2.770618 37 H 3.275107 6.411630 7.883364 10.192927 3.500308 38 H 3.765304 1.996141 4.086644 9.639127 1.934735 39 H 5.243142 3.552157 4.839674 11.457849 2.711172 40 H 7.577121 5.915333 5.373673 15.021296 4.726319 41 H 7.552837 5.227844 5.582043 13.926104 4.710898 42 H 6.366241 3.227668 2.152016 12.879497 3.923537 43 H 3.356132 7.347513 8.724710 7.732918 5.806315 44 H 7.160563 2.101074 2.149842 11.988162 4.924123 45 H 4.091048 8.424220 10.120837 5.633836 7.123520 46 H 2.468019 5.638188 7.807954 5.651741 4.735040 47 H 5.836217 9.791396 11.655510 3.490588 8.895296 48 H 4.853898 7.547585 9.735341 3.492850 7.145005 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532114 3.909993 3.078113 0.000000 15 C 1.507330 2.897079 3.869495 2.494697 0.000000 16 C 3.169946 3.087171 1.393689 3.847573 4.491770 17 C 3.562863 3.641474 1.394819 3.623488 4.909771 18 C 3.672238 4.402776 5.887660 4.292493 2.217508 19 C 4.449368 4.387757 2.448824 4.869619 5.830853 20 C 4.740698 4.801025 2.438337 4.686303 6.165440 21 C 4.828560 2.528758 3.455049 6.032554 5.410085 22 C 3.915560 4.544743 6.179270 4.770783 2.436449 23 C 5.074581 5.075570 2.792875 5.197096 6.527616 24 C 4.939419 5.511983 7.017438 5.350465 3.585204 25 C 5.612333 3.474294 4.081729 6.530768 6.170853 26 C 6.159595 6.691743 8.323204 6.587723 4.722714 27 C 5.221365 5.696072 7.002993 5.436081 4.123583 28 C 7.352503 7.803602 9.419782 7.672034 5.972105 29 C 6.582592 6.965273 8.270780 6.703699 5.508376 30 C 7.535453 7.923764 9.398118 7.723664 6.301570 31 C 8.916109 9.246828 10.699520 9.037512 7.718825 32 H 1.093567 2.823436 2.632580 2.150535 2.110573 33 H 2.842564 1.091703 3.462093 4.180639 2.622265 34 H 2.744912 1.089057 2.864844 4.224336 3.064511 35 H 2.166401 4.186604 3.544984 1.090471 2.752860 36 H 2.171144 4.246145 2.707712 1.092585 3.447078 37 H 2.163945 4.705922 4.019984 1.092507 2.726525 38 H 3.223697 2.422520 2.716314 3.776984 3.753583 39 H 3.747118 3.882960 2.129605 3.621576 4.933986 40 H 5.163912 5.067190 3.424239 5.653262 6.474373 41 H 5.620680 5.709983 3.422457 5.386042 7.020784 42 H 4.985393 2.864712 3.750286 6.271233 5.563170 43 H 4.950675 5.415565 7.178687 5.814341 3.496193 44 H 6.468057 4.457379 4.879940 7.254391 7.021527 45 H 6.339464 6.911409 8.605112 6.862659 4.847044 46 H 4.575688 5.048250 6.140517 4.718235 3.721251 47 H 8.288950 8.730171 10.411779 8.629170 6.866652 48 H 7.048915 7.364399 8.505954 7.056833 6.141193 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627966 6.794393 0.000000 19 C 1.383786 2.782824 7.989661 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503143 4.153040 6.830204 4.224703 4.786079 22 C 6.652381 7.277870 1.367467 8.007321 8.547399 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896800 7.766725 1.475716 9.250554 9.139632 25 C 4.675766 4.180472 7.306996 5.288277 4.842664 26 C 9.120807 9.131343 2.510310 10.486271 10.498652 27 C 8.067684 7.524269 2.483250 9.374608 8.902699 28 C 10.308925 10.119094 3.780647 11.667211 11.499407 29 C 9.385748 8.689211 3.762905 10.674536 10.056106 30 C 10.429298 9.923381 4.269877 11.754474 11.300959 31 C 11.776653 11.142506 5.705297 13.086860 12.509684 32 H 2.753433 3.844322 4.310442 3.981218 4.814151 33 H 4.137565 4.473236 3.609985 5.461308 5.725486 34 H 2.924515 4.163914 4.685051 4.205072 5.162257 35 H 4.573159 3.832831 4.106377 5.595525 4.991237 36 H 3.389149 2.998899 5.355536 4.175116 3.850427 37 H 4.567139 4.625702 4.322656 5.534448 5.580566 38 H 3.998039 2.878845 4.908509 5.047142 4.192683 39 H 3.350037 1.083006 6.583923 3.865787 2.146102 40 H 2.151686 3.865191 8.644956 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403228 4.637638 7.079723 4.051985 5.151391 43 H 7.569211 8.314960 2.211931 8.913803 9.571530 44 H 5.560399 4.719846 8.034847 6.055902 5.273239 45 H 9.259939 9.533221 2.740591 10.625843 10.873238 46 H 7.289257 6.552391 2.671271 8.554107 7.922548 47 H 11.249146 11.154621 4.655521 12.615048 12.532640 48 H 9.710420 8.759426 4.630189 10.945428 10.094113 21 22 23 24 25 21 C 0.000000 22 C 6.879704 0.000000 23 C 4.794270 8.841026 0.000000 24 C 7.831681 2.538569 9.780703 0.000000 25 C 2.090241 7.712171 5.337695 8.008312 0.000000 26 C 8.956300 3.033326 11.088179 1.400292 9.210040 27 C 7.899133 3.763344 9.717089 1.400087 7.713805 28 C 9.984840 4.413437 12.185817 2.421515 10.026690 29 C 9.045098 4.946598 10.946914 2.421522 8.666656 30 C 10.026016 5.209406 12.123478 2.794359 9.781411 31 C 11.257003 6.620919 13.394931 4.229802 10.860568 32 H 4.832048 4.222210 4.842537 5.693606 5.970140 33 H 3.240696 3.837315 6.111862 4.603673 3.883707 34 H 2.645461 4.506815 5.150960 5.941777 4.135716 35 H 6.340960 4.877894 5.741594 4.913143 6.511716 36 H 6.021104 5.792353 4.342331 6.410441 6.494740 37 H 6.910497 4.659016 5.957932 5.393336 7.551698 38 H 3.707483 5.653483 5.091704 5.581001 3.188972 39 H 4.605863 7.257927 3.369882 7.385676 4.197518 40 H 4.711246 8.512575 2.161110 9.970310 6.014889 41 H 5.593960 9.417494 2.143793 9.809657 5.321469 42 H 1.080347 6.925049 4.875373 8.200748 3.149627 43 H 7.618076 1.079845 9.810919 2.943218 8.516104 44 H 3.134324 8.550971 5.900622 8.600391 1.080344 45 H 9.173128 2.746510 11.342640 2.161853 9.651648 46 H 7.210164 4.023738 8.801616 2.145956 6.906322 47 H 10.885080 5.077510 13.182003 3.404454 10.988986 48 H 9.312473 5.884868 11.087679 3.404658 8.695795 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805051 6.145927 8.074122 7.524356 8.389760 33 H 5.744718 4.810740 6.817042 6.048036 6.948020 34 H 7.008009 6.345533 8.214000 7.654728 8.499824 35 H 6.208029 4.753224 7.158086 5.933530 7.041436 36 H 7.668603 6.415657 8.736042 7.653692 8.731077 37 H 6.494428 5.650559 7.607835 6.897190 7.785081 38 H 6.940079 5.166886 7.779489 6.241436 7.477368 39 H 8.778626 6.965437 9.658686 8.037781 9.330831 40 H 11.148103 10.201868 12.377757 11.529015 12.553621 41 H 11.191361 9.445584 12.119491 10.520483 11.815854 42 H 9.257168 8.434541 10.368222 9.638431 10.542332 43 H 2.931356 4.299564 4.260160 5.300626 5.284879 44 H 9.805593 8.155547 10.514836 8.989070 10.142737 45 H 1.084376 3.401791 2.132086 3.872258 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261770 3.316127 0.000000 34 H 9.863781 2.595878 1.778730 0.000000 35 H 8.290705 3.058536 4.274440 4.726637 0.000000 36 H 10.018343 2.494293 4.741462 4.533670 1.776111 37 H 9.103964 2.475913 4.896142 4.856739 1.774528 38 H 8.643497 4.034869 2.566637 3.477958 3.475485 39 H 10.481069 4.297681 4.508463 4.620047 3.511440 40 H 13.912679 4.513630 6.141317 4.679874 6.473340 41 H 12.961105 5.788880 6.573285 6.162821 5.545004 42 H 11.821758 4.754468 3.634860 2.541870 6.739247 43 H 6.625178 5.158061 4.668434 5.281192 5.936033 44 H 11.126491 6.907392 4.773588 5.187332 7.119402 45 H 4.584069 6.830951 6.002393 7.062368 6.641886 46 H 4.598855 5.583461 4.264855 5.810411 3.948618 47 H 2.674810 8.949368 7.732840 9.072795 8.159153 48 H 2.675666 8.055517 6.498105 8.157974 6.177700 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975362 4.812361 0.000000 39 H 3.135349 4.678215 2.401709 0.000000 40 H 4.986890 6.192087 6.023740 4.948128 0.000000 41 H 4.510853 6.278303 4.741079 2.495395 4.297308 42 H 6.247486 7.042237 4.523983 5.261219 4.306526 43 H 6.831430 5.626122 6.641815 8.315982 9.351578 44 H 7.182066 8.308155 3.713301 4.573605 6.813138 45 H 7.950723 6.658907 7.493761 9.290994 11.199993 46 H 5.620658 5.092284 4.207846 5.937777 9.433599 47 H 9.705399 8.495319 8.826143 10.719881 13.288429 48 H 7.922156 7.343297 6.295871 8.002692 11.857141 41 42 43 44 45 41 H 0.000000 42 H 6.049636 0.000000 43 H 10.460683 7.595422 0.000000 44 H 5.553256 4.165320 9.357848 0.000000 45 H 11.635338 9.351897 2.297293 10.328801 0.000000 46 H 8.421686 7.814638 4.764768 7.318401 4.294074 47 H 13.172891 11.221954 4.718009 11.487147 2.455934 48 H 10.455788 9.999575 6.316592 8.894958 4.956298 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833376 0.0627951 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6009814229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5588425423 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3170 2866. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.71D-15 for 1295 818. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000338 -0.000002779 -0.000001850 2 9 0.000000267 -0.000001926 -0.000000368 3 9 -0.000000296 0.000001534 0.000000124 4 8 -0.000000235 0.000001344 0.000000420 5 7 0.000000120 -0.000000851 0.000002738 6 7 0.000000062 -0.000000363 -0.000001183 7 7 0.000000068 0.000000573 0.000003409 8 7 0.000000147 -0.000000789 0.000004248 9 7 -0.000000307 0.000001626 -0.000000179 10 6 -0.000000005 0.000000159 0.000000162 11 6 0.000000098 -0.000000360 -0.000001441 12 6 0.000000204 -0.000001076 0.000001112 13 6 -0.000000088 0.000000478 0.000000188 14 6 -0.000000176 0.000000960 -0.000002506 15 6 0.000000066 -0.000000988 -0.000001560 16 6 0.000000152 -0.000000495 -0.000000201 17 6 -0.000000336 0.000001968 0.000000299 18 6 0.000000311 -0.000001165 -0.000001330 19 6 -0.000000116 -0.000000229 -0.000000262 20 6 -0.000000346 0.000002287 0.000000392 21 6 0.000000224 -0.000001400 0.000003196 22 6 0.000000386 -0.000002586 -0.000001809 23 6 -0.000000010 0.000001194 0.000000301 24 6 0.000000022 -0.000000621 -0.000001159 25 6 -0.000000110 0.000000607 0.000004605 26 6 0.000000091 -0.000001330 -0.000001553 27 6 -0.000000124 0.000000732 -0.000000420 28 6 0.000000095 -0.000000833 -0.000001217 29 6 -0.000000281 0.000001360 -0.000000311 30 6 -0.000000161 0.000000523 -0.000000580 31 6 0.000000044 0.000001295 -0.000000449 32 1 0.000000163 -0.000001171 -0.000001809 33 1 0.000000187 -0.000001196 0.000001318 34 1 0.000000296 -0.000002120 0.000000825 35 1 -0.000000282 0.000001771 -0.000002226 36 1 -0.000000254 0.000001404 -0.000002556 37 1 -0.000000111 0.000000564 -0.000003648 38 1 -0.000000151 0.000001498 0.000001541 39 1 -0.000000372 0.000002774 0.000000560 40 1 0.000000187 -0.000001057 -0.000000311 41 1 -0.000000485 0.000003396 0.000000613 42 1 0.000000304 -0.000002441 0.000002972 43 1 0.000000501 -0.000003532 -0.000001805 44 1 -0.000000117 0.000001290 0.000005306 45 1 0.000000347 -0.000002460 -0.000001947 46 1 -0.000000188 0.000001402 -0.000000280 47 1 0.000000205 -0.000001420 -0.000001522 48 1 -0.000000336 0.000002452 0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005306 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000093 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 67 DE= -1.82D-12 DEPred=-3.79D-11 R= 4.80D-02 Trust test= 4.80D-02 RLast= 4.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00152 0.00219 0.00281 0.00506 0.00683 Eigenvalues --- 0.00908 0.00979 0.01215 0.01452 0.01502 Eigenvalues --- 0.01755 0.01849 0.01962 0.02089 0.02101 Eigenvalues --- 0.02153 0.02163 0.02177 0.02194 0.02206 Eigenvalues --- 0.02211 0.02216 0.02221 0.02249 0.02260 Eigenvalues --- 0.02272 0.02282 0.02289 0.02314 0.02492 Eigenvalues --- 0.02513 0.02743 0.02806 0.02956 0.03896 Eigenvalues --- 0.04924 0.05226 0.05257 0.05503 0.05619 Eigenvalues --- 0.05694 0.05928 0.06365 0.06483 0.06912 Eigenvalues --- 0.07753 0.08275 0.08424 0.09318 0.12447 Eigenvalues --- 0.14032 0.14836 0.15282 0.15895 0.15989 Eigenvalues --- 0.15999 0.16001 0.16003 0.16007 0.16014 Eigenvalues --- 0.16016 0.16072 0.16142 0.16315 0.17024 Eigenvalues --- 0.17554 0.19426 0.20361 0.21686 0.21999 Eigenvalues --- 0.22744 0.22751 0.23293 0.23884 0.24034 Eigenvalues --- 0.24225 0.24678 0.24858 0.24997 0.25123 Eigenvalues --- 0.25577 0.25892 0.25950 0.26497 0.27411 Eigenvalues --- 0.28572 0.29002 0.29582 0.30966 0.31945 Eigenvalues --- 0.32554 0.32588 0.33058 0.34506 0.34550 Eigenvalues --- 0.34620 0.34702 0.34867 0.35025 0.35266 Eigenvalues --- 0.35469 0.35487 0.35503 0.35568 0.35637 Eigenvalues --- 0.35707 0.35765 0.35983 0.36050 0.36162 Eigenvalues --- 0.36349 0.40166 0.41962 0.42205 0.42582 Eigenvalues --- 0.42968 0.43545 0.44232 0.45727 0.45944 Eigenvalues --- 0.46714 0.47044 0.47359 0.47807 0.47827 Eigenvalues --- 0.48280 0.48426 0.49485 0.49997 0.52087 Eigenvalues --- 0.52370 0.53527 0.54963 0.56425 0.60815 Eigenvalues --- 0.64443 0.65764 1.28042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.98253476D-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: 0.79696 0.20304 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29908 -0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 0.00000 -0.00000 2.62783 R31 2.04658 0.00000 -0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 -0.00000 0.00000 0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 0.00000 0.00000 2.04548 R36 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 0.00000 0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 -0.00000 0.00000 0.00000 2.04757 R47 2.64509 0.00000 -0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 0.00000 -0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 -0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 -0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 0.00000 0.00000 0.00000 0.00000 1.87569 A3 2.09721 0.00000 -0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 -0.00000 -0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 0.00000 0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 0.00000 -0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 -0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 -0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 -0.00000 -0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 0.00000 -0.00000 0.00000 0.00000 1.94445 A16 1.95992 0.00000 -0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87472 0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 -0.00000 -0.00000 -0.00000 -0.00000 1.93250 A22 1.89715 0.00000 -0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 0.00000 0.00000 -0.00000 0.00000 1.89912 A25 1.94837 -0.00000 -0.00000 0.00000 0.00000 1.94837 A26 1.90769 -0.00000 -0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 -0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 0.00000 -0.00000 0.00000 0.00000 2.10632 A29 2.03128 -0.00000 -0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A31 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 -0.00000 -0.00000 0.00000 0.00000 1.90060 A34 1.89820 -0.00000 -0.00000 0.00000 0.00000 1.89820 A35 1.89261 -0.00000 -0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 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0.00116 D114 -3.13860 -0.00000 -0.00000 0.00000 0.00000 -3.13860 D115 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D116 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D117 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13339 -0.00000 -0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 -0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 -0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-5.108735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758890 -1.708834 2.595380 2 9 0 -3.549909 -0.981891 1.771352 3 9 0 -6.992960 -0.952912 -1.393314 4 8 0 -0.814888 0.231226 -1.270340 5 7 0 -2.111750 2.017698 0.699464 6 7 0 1.553712 -1.055938 0.250856 7 7 0 -1.844002 2.724668 -0.422976 8 7 0 -3.651525 3.571068 0.626990 9 7 0 8.626146 1.001653 -1.667526 10 6 0 -1.512632 -0.224599 -0.138010 11 6 0 -0.879751 -1.584660 0.284837 12 6 0 -1.359995 0.815576 0.999517 13 6 0 -2.998395 -0.432610 -0.467548 14 6 0 -0.817414 -2.562671 -0.892864 15 6 0 0.487353 -1.413717 0.896267 16 6 0 -3.943223 -0.796326 0.490251 17 6 0 -3.470640 -0.255227 -1.767948 18 6 0 2.655990 -0.987347 1.076719 19 6 0 -5.286854 -0.977102 0.213055 20 6 0 -4.810270 -0.426541 -2.099283 21 6 0 -3.195544 2.528493 1.301667 22 6 0 2.413464 -1.305233 2.384425 23 6 0 -5.696568 -0.784511 -1.096973 24 6 0 3.950465 -0.574591 0.500780 25 6 0 -2.794248 3.643731 -0.420051 26 6 0 5.148911 -0.723946 1.209469 27 6 0 3.985178 -0.018219 -0.783544 28 6 0 6.353269 -0.318259 0.657501 29 6 0 5.184398 0.388944 -1.346591 30 6 0 6.374184 0.241623 -0.625196 31 6 0 7.619634 0.661762 -1.202114 32 1 0 -1.533286 -2.001963 1.055965 33 1 0 -0.304813 1.077933 1.097370 34 1 0 -1.724131 0.427689 1.949778 35 1 0 -0.155889 -2.177002 -1.669248 36 1 0 -1.812392 -2.713191 -1.318430 37 1 0 -0.436357 -3.529152 -0.554808 38 1 0 -1.006732 1.179360 -1.369335 39 1 0 -2.756399 0.018084 -2.534800 40 1 0 -5.984390 -1.255990 0.992348 41 1 0 -5.164676 -0.286442 -3.113124 42 1 0 -3.603773 2.118333 2.213954 43 1 0 3.097940 -1.311986 3.219597 44 1 0 -2.863477 4.390522 -1.197645 45 1 0 5.150333 -1.171889 2.196999 46 1 0 3.058066 0.092260 -1.333357 47 1 0 7.277080 -0.438548 1.211716 48 1 0 5.203470 0.821491 -2.340458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446709 0.000000 3 F 8.750558 4.676596 0.000000 4 O 4.602651 4.266601 6.291731 0.000000 5 N 5.071697 3.494965 6.085264 2.958624 0.000000 6 N 2.560236 5.325818 8.703993 3.095334 4.804591 7 N 5.961666 4.632901 6.401399 2.827429 1.353280 8 N 7.155675 4.695671 5.976053 4.775030 2.188405 9 N 9.349482 12.806898 15.743315 9.480740 11.042527 10 C 3.851517 2.893035 5.669234 1.405986 2.467428 11 C 2.835343 3.114932 6.370763 2.391699 3.829715 12 C 3.661844 2.936382 6.370516 2.406420 1.449229 13 C 5.012731 2.370349 4.133316 2.419268 2.855182 14 C 3.921941 4.130792 6.401495 2.819283 5.019024 15 C 1.745798 4.153521 7.836428 3.015934 4.309139 16 C 5.232028 1.352905 3.587928 3.733902 3.364044 17 C 6.248242 3.613997 3.610243 2.745409 3.619515 18 C 2.534929 6.244657 9.960145 4.363554 5.648360 19 C 6.539261 2.333515 2.343459 4.864052 4.391663 20 C 7.395924 4.108375 2.353634 4.133145 4.592308 21 C 5.938533 3.559350 5.814075 4.190486 1.340958 22 C 1.716103 6.003518 10.142793 5.112755 5.861615 23 C 7.494050 3.588090 1.340450 4.989247 4.891879 24 C 3.982462 7.618127 11.112572 5.147309 6.596203 25 C 7.097011 5.173940 6.301234 4.035597 2.088803 26 C 4.707763 8.720763 12.419819 6.529065 7.777783 27 C 4.968324 8.014593 11.034717 4.831130 6.596727 28 C 6.081624 9.987693 13.517782 7.443183 8.781515 29 C 6.286885 9.374906 12.251154 6.001842 7.750674 30 C 6.760763 10.282414 13.442375 7.217968 8.770419 31 C 8.192100 11.674836 14.702776 8.445779 10.007717 32 H 2.776652 2.370463 6.075155 3.303774 4.076689 33 H 3.337899 3.902278 7.420184 2.565762 2.075213 34 H 3.338701 2.313486 6.390843 3.351787 2.059530 35 H 4.386691 4.978493 6.951264 2.528433 5.199201 36 H 4.789377 3.945012 5.471972 3.109167 5.151972 37 H 3.829603 4.646910 7.094304 3.846520 5.928548 38 H 5.213257 4.582867 6.354690 0.972400 2.490743 39 H 6.454321 4.491387 4.493804 2.326748 3.856746 40 H 6.945978 2.570734 2.607768 5.835694 5.079385 41 H 8.348584 5.191265 2.597027 4.752315 5.400485 42 H 5.815971 3.132122 5.825077 4.845550 2.128365 43 H 2.453220 6.811774 11.101087 6.152337 6.676731 44 H 8.044298 6.176484 6.755975 4.636997 3.129602 45 H 4.442048 8.712720 12.664828 7.040954 8.071799 46 H 4.895419 7.379590 10.105399 3.875958 5.879343 47 H 6.783432 10.855050 14.514985 8.490532 9.718317 48 H 7.107695 9.837724 12.361168 6.141188 8.011522 6 7 8 9 10 6 N 0.000000 7 N 5.127523 0.000000 8 N 6.974607 2.255207 0.000000 9 N 7.611386 10.683711 12.751780 0.000000 10 C 3.200750 2.981475 4.423480 10.326564 0.000000 11 C 2.490470 4.472258 5.863559 10.043048 1.558558 12 C 3.542986 2.429482 3.603140 10.337831 1.548945 13 C 4.650410 3.361996 4.201670 11.773997 1.536019 14 C 3.033246 5.406537 6.925670 10.123504 2.553373 15 C 1.296797 4.929691 6.484667 8.868314 2.546305 16 C 5.508267 4.199775 4.379259 12.879354 2.574754 17 C 5.473647 3.651668 4.517631 12.162321 2.547829 18 C 1.379048 6.023129 7.795265 6.865111 4.408488 19 C 6.841124 5.095181 4.850928 14.178280 3.864487 20 C 6.813190 4.640999 4.975554 13.519002 3.842108 21 C 6.042166 2.199896 1.322902 12.284124 3.533324 22 C 2.313750 6.499818 7.978157 7.767718 4.790060 23 C 7.379490 5.254605 5.111293 14.444932 4.328791 24 C 2.457353 6.731589 8.659831 5.389628 5.511440 25 C 6.437527 1.321988 1.355175 11.788221 4.084858 26 C 3.735587 7.966094 9.809898 4.831765 6.814778 27 C 2.838815 6.452347 8.555222 4.833233 5.539424 28 C 4.872913 8.810340 10.734230 3.509115 7.906580 29 C 4.221540 7.463717 9.596586 3.510561 6.832811 30 C 5.068341 8.587490 10.638045 2.595271 7.915591 31 C 6.469701 9.717153 11.783408 1.159827 9.236679 32 H 3.327569 4.962344 5.977427 10.938609 2.141267 33 H 2.953659 2.718877 4.199697 9.349465 2.163696 34 H 3.978911 3.304610 3.917327 10.979187 2.197514 35 H 2.804696 5.331913 7.108621 9.339592 2.827953 36 H 4.066915 5.511184 6.830738 11.085350 2.770620 37 H 3.275097 6.411639 7.883342 10.192904 3.500308 38 H 3.765295 1.996145 4.086626 9.639130 1.934735 39 H 5.243134 3.552164 4.839615 11.457831 2.711173 40 H 7.577124 5.915369 5.373661 15.021306 4.726319 41 H 7.552829 5.227863 5.581977 13.926080 4.710898 42 H 6.366270 3.227667 2.152016 12.879587 3.923511 43 H 3.356132 7.347497 8.724741 7.732914 5.806316 44 H 7.160561 2.101073 2.149842 11.988188 4.924120 45 H 4.091040 8.424260 10.120933 5.633836 7.123533 46 H 2.468030 5.638142 7.807924 5.651741 4.735033 47 H 5.836212 9.791440 11.655614 3.490587 8.895312 48 H 4.853904 7.547562 9.735341 3.492850 7.145006 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532114 3.909995 3.078105 0.000000 15 C 1.507329 2.897086 3.869497 2.494696 0.000000 16 C 3.169941 3.087175 1.393689 3.847554 4.491774 17 C 3.562867 3.641470 1.394819 3.623489 4.909771 18 C 3.672237 4.402799 5.887662 4.292487 2.217508 19 C 4.449364 4.387760 2.448824 4.869598 5.830856 20 C 4.740702 4.801023 2.438337 4.686299 6.165440 21 C 4.828547 2.528758 3.455014 6.032531 5.410092 22 C 3.915560 4.544755 6.179275 4.770781 2.436449 23 C 5.074580 5.075571 2.792875 5.197082 6.527618 24 C 4.939419 5.512013 7.017441 5.350456 3.585204 25 C 5.612329 3.474293 4.081727 6.530762 6.170849 26 C 6.159589 6.691791 8.323211 6.587696 4.722711 27 C 5.221370 5.696086 7.002989 5.436090 4.123586 28 C 7.352498 7.803653 9.419789 7.672008 5.972102 29 C 6.582596 6.965294 8.270777 6.703704 5.508378 30 C 7.535452 7.923802 9.398121 7.723651 6.301569 31 C 8.916108 9.246869 10.699522 9.037499 7.718825 32 H 1.093566 2.823428 2.632585 2.150535 2.110573 33 H 2.842563 1.091703 3.462093 4.180645 2.622268 34 H 2.744913 1.089057 2.864843 4.224334 3.064526 35 H 2.166402 4.186610 3.544972 1.090471 2.752859 36 H 2.171144 4.246144 2.707702 1.092585 3.447077 37 H 2.163944 4.705922 4.019978 1.092507 2.726523 38 H 3.223696 2.422518 2.716319 3.776992 3.753571 39 H 3.747126 3.882955 2.129605 3.621590 4.933985 40 H 5.163907 5.067195 3.424240 5.653237 6.474378 41 H 5.620685 5.709979 3.422457 5.386043 7.020784 42 H 4.985373 2.864711 3.750233 6.271198 5.563182 43 H 4.950675 5.415576 7.178693 5.814340 3.496194 44 H 6.468054 4.457378 4.879944 7.254389 7.021519 45 H 6.339453 6.911466 8.605122 6.862619 4.847037 46 H 4.575698 5.048243 6.140507 4.718266 3.721257 47 H 8.288942 8.730230 10.411789 8.629136 6.866648 48 H 7.048923 7.364411 8.505948 7.056850 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627975 6.794389 0.000000 19 C 1.383785 2.782825 7.989668 0.000000 20 C 2.755757 1.390590 8.133052 2.424285 0.000000 21 C 3.503119 4.152989 6.830241 4.224672 4.786024 22 C 6.652395 7.277870 1.367467 8.007335 8.547402 23 C 2.365087 2.384347 8.633152 1.386048 1.385025 24 C 7.896809 7.766718 1.475716 9.250560 9.139624 25 C 4.675778 4.180456 7.307004 5.288290 4.842653 26 C 9.120823 9.131339 2.510309 10.486282 10.498646 27 C 8.067685 7.524256 2.483249 9.374606 8.902685 28 C 10.308941 10.119088 3.780647 11.667222 11.499399 29 C 9.385751 8.689198 3.762905 10.674535 10.056090 30 C 10.429307 9.923371 4.269876 11.754478 11.300946 31 C 11.776663 11.142496 5.705296 13.086865 12.509670 32 H 2.753433 3.844335 4.310442 3.981220 4.814164 33 H 4.137568 4.473234 3.610009 5.461311 5.725485 34 H 2.924517 4.163911 4.685085 4.205073 5.162253 35 H 4.573139 3.832823 4.106371 5.595500 4.991223 36 H 3.389121 2.998906 5.355531 4.175086 3.850426 37 H 4.567122 4.625707 4.322645 5.534428 5.580566 38 H 3.998047 2.878850 4.908496 5.047152 4.192690 39 H 3.350037 1.083006 6.583914 3.865787 2.146102 40 H 2.151686 3.865191 8.644967 1.082420 3.409505 41 H 3.838781 2.163384 8.899937 3.399324 1.083100 42 H 3.403178 4.637571 7.079773 4.051924 5.151314 43 H 7.569228 8.314961 2.211930 8.913821 9.571535 44 H 5.560417 4.719839 8.034845 6.055925 5.273239 45 H 9.259957 9.533218 2.740589 10.625858 10.873234 46 H 7.289251 6.552374 2.671270 8.554099 7.922532 47 H 11.249165 11.154617 4.655521 12.615063 12.532633 48 H 9.710419 8.759410 4.630188 10.945422 10.094094 21 22 23 24 25 21 C 0.000000 22 C 6.879738 0.000000 23 C 4.794225 8.841035 0.000000 24 C 7.831730 2.538568 9.780702 0.000000 25 C 2.090241 7.712172 5.337698 8.008328 0.000000 26 C 8.956382 3.033329 11.088181 1.400292 9.210087 27 C 7.899153 3.763339 9.717080 1.400087 7.713794 28 C 9.984927 4.413439 12.185817 2.421515 10.026741 29 C 9.045129 4.946594 10.946905 2.421522 8.666654 30 C 10.026079 5.209403 12.123472 2.794358 9.781440 31 C 11.257072 6.620917 13.394925 4.229801 10.860603 32 H 4.832029 4.222212 4.842546 5.693606 5.970135 33 H 3.240707 3.837320 6.111862 4.603710 3.883706 34 H 2.645464 4.506842 5.150958 5.941818 4.135718 35 H 6.340940 4.877891 5.741573 4.913134 6.511710 36 H 6.021069 5.792351 4.342313 6.410433 6.494735 37 H 6.910476 4.659011 5.957921 5.393320 7.551693 38 H 3.707467 5.653464 5.091713 5.580992 3.188962 39 H 4.605810 7.257922 3.369882 7.385664 4.197490 40 H 4.711226 8.512594 2.161109 9.970320 6.014910 41 H 5.593901 9.417494 2.143793 9.809645 5.321451 42 H 1.080347 6.925100 4.875299 8.200812 3.149627 43 H 7.618114 1.079845 9.810931 2.943215 8.516105 44 H 3.134324 8.550963 5.900637 8.600395 1.080344 45 H 9.173228 2.746518 11.342645 2.161853 9.651710 46 H 7.210147 4.023730 8.801603 2.145956 6.906276 47 H 10.885186 5.077514 13.182006 3.404454 10.989054 48 H 9.312484 5.884862 11.087666 3.404658 8.695774 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721135 2.454036 2.454726 1.435444 32 H 6.805045 6.145932 8.074118 7.524359 8.389759 33 H 5.744775 4.810760 6.817103 6.048065 6.948068 34 H 7.008068 6.345557 8.214061 7.654758 8.499871 35 H 6.208002 4.753236 7.158060 5.933536 7.041423 36 H 7.668578 6.415667 8.736018 7.653698 8.731066 37 H 6.494387 5.650570 7.607795 6.897193 7.785060 38 H 6.940082 5.166866 7.779494 6.241422 7.477366 39 H 8.778614 6.965419 9.658672 8.037762 9.330814 40 H 11.148121 10.201870 12.377774 11.529018 12.553630 41 H 11.191349 9.445566 12.119475 10.520461 11.815834 42 H 9.257268 8.434573 10.368327 9.638475 10.542411 43 H 2.931363 4.299554 4.260164 5.300617 5.284875 44 H 9.805628 8.155522 10.514874 8.989054 10.142753 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394177 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796443 0.000000 33 H 8.261821 3.316115 0.000000 34 H 9.863831 2.595868 1.778730 0.000000 35 H 8.290691 3.058536 4.274454 4.726642 0.000000 36 H 10.018331 2.494292 4.741466 4.533662 1.776111 37 H 9.103942 2.475914 4.896144 4.856738 1.774528 38 H 8.643498 4.034868 2.566634 3.477956 3.475493 39 H 10.481051 4.297696 4.508460 4.620042 3.511443 40 H 13.912689 4.513629 6.141320 4.679877 6.473313 41 H 12.961082 5.788895 6.573283 6.162817 5.544992 42 H 11.821843 4.754440 3.634876 2.541874 6.739219 43 H 6.625174 5.158064 4.668435 5.281219 5.936030 44 H 11.126513 6.907390 4.773584 5.187334 7.119397 45 H 4.584070 6.830941 6.002458 7.062438 6.641846 46 H 4.598855 5.583470 4.264850 5.810412 3.948655 47 H 2.674809 8.949362 7.732910 9.072866 8.159118 48 H 2.675666 8.055524 6.498123 8.157993 6.177719 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975379 4.812367 0.000000 39 H 3.135374 4.678231 2.401710 0.000000 40 H 4.986853 6.192062 6.023750 4.948128 0.000000 41 H 4.510859 6.278308 4.741085 2.495395 4.297308 42 H 6.247432 7.042206 4.523964 5.261156 4.306474 43 H 6.831428 5.626118 6.641794 8.315975 9.351603 44 H 7.182069 8.308152 3.713292 4.573584 6.813169 45 H 7.950685 6.658847 7.493768 9.290983 11.200014 46 H 5.620688 5.092323 4.207809 5.937757 9.433593 47 H 9.705366 8.495266 8.826153 10.719869 13.288450 48 H 7.922173 7.343316 6.295852 8.002671 11.857138 41 42 43 44 45 41 H 0.000000 42 H 6.049556 0.000000 43 H 10.460684 7.595483 0.000000 44 H 5.553249 4.165320 9.357837 0.000000 45 H 11.635327 9.352017 2.297314 10.328852 0.000000 46 H 8.421667 7.814633 4.764754 7.318343 4.294074 47 H 13.172876 11.222080 4.718017 11.487203 2.455936 48 H 10.455763 9.999600 6.316580 8.894922 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301802 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833381 0.0627949 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6008440073 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5587050568 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 -0.000000 -0.000003 Rot= 1.000000 0.000002 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3168 640. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2314 1746. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000281 -0.000002880 -0.000002023 2 9 0.000000229 -0.000001905 -0.000000273 3 9 -0.000000466 0.000001547 0.000000088 4 8 -0.000000279 0.000001414 0.000000516 5 7 -0.000000538 -0.000000464 0.000002229 6 7 -0.000000145 -0.000000442 -0.000000959 7 7 -0.000000062 0.000000275 0.000003249 8 7 0.000000447 -0.000000644 0.000004615 9 7 -0.000000554 0.000001617 -0.000000044 10 6 0.000000018 -0.000000039 0.000000238 11 6 0.000000058 -0.000000035 -0.000001558 12 6 0.000000356 -0.000001102 0.000000992 13 6 -0.000000211 0.000000554 0.000000050 14 6 -0.000000189 0.000000952 -0.000002554 15 6 0.000000280 -0.000000952 -0.000001572 16 6 0.000000489 -0.000000453 -0.000000117 17 6 -0.000000224 0.000002006 0.000000424 18 6 0.000000330 -0.000001099 -0.000001297 19 6 -0.000000459 -0.000000171 -0.000000470 20 6 -0.000000391 0.000002216 0.000000393 21 6 0.000000564 -0.000001603 0.000003564 22 6 0.000000453 -0.000002652 -0.000001749 23 6 0.000000253 0.000001226 0.000000366 24 6 0.000000109 -0.000000738 -0.000001208 25 6 0.000000107 0.000000239 0.000004475 26 6 0.000000093 -0.000001287 -0.000001742 27 6 -0.000000170 0.000000782 -0.000000393 28 6 -0.000000172 -0.000000782 -0.000001388 29 6 -0.000000055 0.000001263 -0.000000080 30 6 -0.000000119 0.000000596 -0.000000612 31 6 0.000000296 0.000001305 -0.000000575 32 1 0.000000193 -0.000001293 -0.000001742 33 1 0.000000202 -0.000001155 0.000001368 34 1 0.000000210 -0.000002124 0.000000814 35 1 -0.000000294 0.000001774 -0.000002166 36 1 -0.000000282 0.000001388 -0.000002570 37 1 -0.000000076 0.000000547 -0.000003700 38 1 -0.000000084 0.000001577 0.000001507 39 1 -0.000000433 0.000002676 0.000000550 40 1 0.000000238 -0.000001026 -0.000000279 41 1 -0.000000474 0.000003383 0.000000651 42 1 0.000000186 -0.000002311 0.000002988 43 1 0.000000512 -0.000003492 -0.000001799 44 1 -0.000000207 0.000001328 0.000005266 45 1 0.000000328 -0.000002465 -0.000001830 46 1 -0.000000239 0.000001360 -0.000000316 47 1 0.000000226 -0.000001380 -0.000001488 48 1 -0.000000337 0.000002467 0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005266 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000096 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 68 DE= 1.36D-12 DEPred=-5.11D-11 R=-2.67D-02 Trust test=-2.67D-02 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00173 0.00284 0.00325 0.00439 0.00598 Eigenvalues --- 0.00852 0.01023 0.01155 0.01454 0.01512 Eigenvalues --- 0.01766 0.01858 0.01966 0.02090 0.02100 Eigenvalues --- 0.02150 0.02158 0.02175 0.02198 0.02208 Eigenvalues --- 0.02210 0.02218 0.02223 0.02249 0.02260 Eigenvalues --- 0.02266 0.02281 0.02288 0.02319 0.02464 Eigenvalues --- 0.02511 0.02724 0.02799 0.02939 0.03897 Eigenvalues --- 0.04951 0.05188 0.05290 0.05506 0.05619 Eigenvalues --- 0.05694 0.05873 0.06341 0.06465 0.06874 Eigenvalues --- 0.07782 0.08209 0.08356 0.09316 0.12338 Eigenvalues --- 0.14447 0.14805 0.15308 0.15923 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16012 Eigenvalues --- 0.16022 0.16090 0.16148 0.16330 0.17059 Eigenvalues --- 0.17624 0.19455 0.19704 0.21976 0.22004 Eigenvalues --- 0.22734 0.23064 0.23299 0.23985 0.24058 Eigenvalues --- 0.24228 0.24695 0.24850 0.24993 0.25118 Eigenvalues --- 0.25497 0.25895 0.25923 0.26507 0.27298 Eigenvalues --- 0.28530 0.28976 0.29623 0.30943 0.32005 Eigenvalues --- 0.32274 0.32776 0.33167 0.34510 0.34544 Eigenvalues --- 0.34626 0.34715 0.34858 0.35036 0.35087 Eigenvalues --- 0.35477 0.35488 0.35521 0.35589 0.35647 Eigenvalues --- 0.35713 0.35775 0.35989 0.36051 0.36152 Eigenvalues --- 0.36305 0.40089 0.41939 0.42170 0.42588 Eigenvalues --- 0.43152 0.43524 0.44609 0.46008 0.46176 Eigenvalues --- 0.46739 0.47023 0.47441 0.47839 0.47858 Eigenvalues --- 0.48464 0.48857 0.49442 0.50072 0.52179 Eigenvalues --- 0.52326 0.53563 0.54916 0.56436 0.60607 Eigenvalues --- 0.64393 0.65375 1.28190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.32310050D-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: 0.58210 0.41790 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 -0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.447309D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758886 -1.708847 2.595372 2 9 0 -3.549907 -0.981901 1.771350 3 9 0 -6.992966 -0.952906 -1.393307 4 8 0 -0.814892 0.231225 -1.270345 5 7 0 -2.111749 2.017693 0.699463 6 7 0 1.553711 -1.055941 0.250852 7 7 0 -1.844004 2.724661 -0.422979 8 7 0 -3.651500 3.571086 0.627013 9 7 0 8.626144 1.001662 -1.667521 10 6 0 -1.512634 -0.224604 -0.138015 11 6 0 -0.879752 -1.584665 0.284827 12 6 0 -1.359995 0.815569 0.999514 13 6 0 -2.998398 -0.432613 -0.467550 14 6 0 -0.817414 -2.562672 -0.892879 15 6 0 0.487352 -1.413724 0.896259 16 6 0 -3.943224 -0.796330 0.490250 17 6 0 -3.470646 -0.255225 -1.767948 18 6 0 2.655988 -0.987351 1.076717 19 6 0 -5.286856 -0.977104 0.213057 20 6 0 -4.810277 -0.426536 -2.099280 21 6 0 -3.195525 2.528504 1.301683 22 6 0 2.413460 -1.305242 2.384421 23 6 0 -5.696573 -0.784509 -1.096968 24 6 0 3.950463 -0.574592 0.500780 25 6 0 -2.794236 3.643738 -0.420040 26 6 0 5.148903 -0.723909 1.209485 27 6 0 3.985182 -0.018254 -0.783559 28 6 0 6.353261 -0.318220 0.657520 29 6 0 5.184402 0.388910 -1.346604 30 6 0 6.374183 0.241626 -0.625193 31 6 0 7.619633 0.661769 -1.202109 32 1 0 -1.533286 -2.001973 1.055953 33 1 0 -0.304813 1.077925 1.097368 34 1 0 -1.724133 0.427680 1.949772 35 1 0 -0.155891 -2.176997 -1.669261 36 1 0 -1.812392 -2.713191 -1.318444 37 1 0 -0.436354 -3.529153 -0.554828 38 1 0 -1.006732 1.179360 -1.369336 39 1 0 -2.756407 0.018087 -2.534801 40 1 0 -5.984389 -1.255993 0.992352 41 1 0 -5.164686 -0.286434 -3.113119 42 1 0 -3.603750 2.118349 2.213974 43 1 0 3.097933 -1.311998 3.219594 44 1 0 -2.863465 4.390531 -1.197632 45 1 0 5.150323 -1.171822 2.197030 46 1 0 3.058074 0.092197 -1.333385 47 1 0 7.277068 -0.438480 1.211749 48 1 0 5.203479 0.821430 -2.340482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446702 0.000000 3 F 8.750555 4.676596 0.000000 4 O 4.602654 4.266602 6.291731 0.000000 5 N 5.071697 3.494969 6.085263 2.958623 0.000000 6 N 2.560235 5.325815 8.703997 3.095338 4.804589 7 N 5.961667 4.632903 6.401394 2.827424 1.353280 8 N 7.155671 4.695692 5.976085 4.775038 2.188404 9 N 9.349484 12.806895 15.743320 9.480743 11.042521 10 C 3.851517 2.893036 5.669235 1.405986 2.467428 11 C 2.835343 3.114932 6.370764 2.391699 3.829715 12 C 3.661843 2.936383 6.370514 2.406420 1.449229 13 C 5.012728 2.370349 4.133316 2.419268 2.855182 14 C 3.921942 4.130795 6.401501 2.819281 5.019023 15 C 1.745798 4.153518 7.836429 3.015937 4.309139 16 C 5.232022 1.352905 3.587928 3.733902 3.364045 17 C 6.248241 3.613997 3.610243 2.745409 3.619513 18 C 2.534929 6.244652 9.960147 4.363558 5.648356 19 C 6.539256 2.333515 2.343459 4.864052 4.391663 20 C 7.395922 4.108375 2.353634 4.133145 4.592306 21 C 5.938530 3.559370 5.814098 4.190493 1.340958 22 C 1.716103 6.003511 10.142791 5.112759 5.861612 23 C 7.494046 3.588090 1.340451 4.989247 4.891877 24 C 3.982463 7.618123 11.112575 5.147314 6.596198 25 C 7.097009 5.173951 6.301248 4.035600 2.088803 26 C 4.707763 8.720754 12.419821 6.529066 7.777762 27 C 4.968326 8.014595 11.034722 4.831140 6.596741 28 C 6.081624 9.987684 13.517785 7.443183 8.781494 29 C 6.286887 9.374909 12.251161 6.001851 7.750686 30 C 6.760765 10.282412 13.442380 7.217973 8.770414 31 C 8.192102 11.674834 14.702782 8.445783 10.007712 32 H 2.776650 2.370464 6.075156 3.303774 4.076692 33 H 3.337898 3.902277 7.420183 2.565765 2.075213 34 H 3.338702 2.313483 6.390837 3.351787 2.059529 35 H 4.386693 4.978494 6.951269 2.528428 5.199198 36 H 4.789377 3.945016 5.471979 3.109165 5.151973 37 H 3.829605 4.646913 7.094311 3.846518 5.928549 38 H 5.213257 4.582870 6.354693 0.972400 2.490741 39 H 6.454321 4.491387 4.493804 2.326748 3.856743 40 H 6.945970 2.570733 2.607769 5.835693 5.079385 41 H 8.348583 5.191265 2.597027 4.752314 5.400482 42 H 5.815967 3.132150 5.825106 4.845559 2.128366 43 H 2.453219 6.811766 11.101083 6.152341 6.676728 44 H 8.044297 6.176495 6.755989 4.637000 3.129602 45 H 4.442048 8.712707 12.664829 7.040953 8.071765 46 H 4.895422 7.379599 10.105407 3.875974 5.879377 47 H 6.783431 10.855038 14.514986 8.490531 9.718287 48 H 7.107697 9.837730 12.361176 6.141199 8.011546 6 7 8 9 10 6 N 0.000000 7 N 5.127521 0.000000 8 N 6.974604 2.255207 0.000000 9 N 7.611386 10.683708 12.751759 0.000000 10 C 3.200751 2.981472 4.423492 10.326564 0.000000 11 C 2.490471 4.472255 5.863570 10.043048 1.558558 12 C 3.542983 2.429482 3.603141 10.337828 1.548945 13 C 4.650412 3.361992 4.201692 11.773999 1.536020 14 C 3.033248 5.406531 6.925684 10.123504 2.553372 15 C 1.296796 4.929690 6.484668 8.868314 2.546306 16 C 5.508266 4.199773 4.379285 12.879354 2.574754 17 C 5.473651 3.651661 4.517655 12.162326 2.547829 18 C 1.379048 6.023127 7.795254 6.865112 4.408488 19 C 6.841126 5.095178 4.850958 14.178281 3.864487 20 C 6.813194 4.640992 4.975583 13.519008 3.842108 21 C 6.042163 2.199897 1.322903 12.284107 3.533334 22 C 2.313749 6.499816 7.978145 7.767721 4.790060 23 C 7.379493 5.254600 5.111325 14.444936 4.328791 24 C 2.457353 6.731586 8.659816 5.389629 5.511441 25 C 6.437524 1.321988 1.355175 11.788208 4.084864 26 C 3.735590 7.966074 9.809860 4.831766 6.814774 27 C 2.838812 6.452365 8.555231 4.833234 5.539430 28 C 4.872915 8.810321 10.734192 3.509116 7.906576 29 C 4.221538 7.463733 9.596591 3.510561 6.832816 30 C 5.068341 8.587488 10.638028 2.595271 7.915591 31 C 6.469702 9.717150 11.783389 1.159827 9.236680 32 H 3.327569 4.962344 5.977442 10.938608 2.141268 33 H 2.953656 2.718880 4.199690 9.349461 2.163696 34 H 3.978910 3.304609 3.917326 10.979185 2.197513 35 H 2.804700 5.331904 7.108630 9.339594 2.827951 36 H 4.066917 5.511179 6.830758 11.085352 2.770620 37 H 3.275097 6.411635 7.883356 10.192902 3.500308 38 H 3.765295 1.996139 4.086631 9.639128 1.934736 39 H 5.243140 3.552156 4.839635 11.457838 2.711172 40 H 7.577123 5.915367 5.373690 15.021305 4.726319 41 H 7.552834 5.227856 5.582006 13.926089 4.710898 42 H 6.366267 3.227668 2.152016 12.879569 3.923524 43 H 3.356132 7.347497 8.724726 7.732919 5.806315 44 H 7.160559 2.101074 2.149842 11.988175 4.924125 45 H 4.091045 8.424229 10.120880 5.633837 7.123527 46 H 2.468023 5.638181 7.807958 5.651741 4.735044 47 H 5.836214 9.791412 11.655562 3.490588 8.895306 48 H 4.853900 7.547590 9.735362 3.492850 7.145013 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532114 3.909994 3.078107 0.000000 15 C 1.507329 2.897085 3.869497 2.494696 0.000000 16 C 3.169942 3.087173 1.393689 3.847556 4.491772 17 C 3.562868 3.641468 1.394819 3.623492 4.909773 18 C 3.672238 4.402796 5.887663 4.292490 2.217508 19 C 4.449365 4.387759 2.448824 4.869602 5.830856 20 C 4.740703 4.801020 2.438337 4.686303 6.165442 21 C 4.828556 2.528758 3.455033 6.032543 5.410093 22 C 3.915560 4.544752 6.179273 4.770783 2.436449 23 C 5.074582 5.075568 2.792875 5.197087 6.527618 24 C 4.939419 5.512010 7.017442 5.350458 3.585204 25 C 5.612333 3.474294 4.081737 6.530767 6.170850 26 C 6.159592 6.691775 8.323210 6.587710 4.722713 27 C 5.221367 5.696098 7.002995 5.436078 4.123584 28 C 7.352500 7.803638 9.419788 7.672020 5.972104 29 C 6.582593 6.965303 8.270783 6.703693 5.508376 30 C 7.535452 7.923799 9.398123 7.723653 6.301570 31 C 8.916109 9.246866 10.699525 9.037500 7.718825 32 H 1.093566 2.823431 2.632585 2.150535 2.110573 33 H 2.842562 1.091703 3.462093 4.180644 2.622267 34 H 2.744914 1.089057 2.864839 4.224335 3.064527 35 H 2.166401 4.186607 3.544973 1.090471 2.752861 36 H 2.171144 4.246144 2.707705 1.092585 3.447078 37 H 2.163945 4.705922 4.019981 1.092507 2.726523 38 H 3.223696 2.422517 2.716322 3.776990 3.753571 39 H 3.747126 3.882953 2.129605 3.621591 4.933987 40 H 5.163907 5.067193 3.424239 5.653241 6.474376 41 H 5.620686 5.709977 3.422457 5.386047 7.020786 42 H 4.985386 2.864713 3.750256 6.271216 5.563184 43 H 4.950675 5.415573 7.178691 5.814341 3.496194 44 H 6.468058 4.457379 4.879953 7.254394 7.021519 45 H 6.339460 6.911441 8.605118 6.862644 4.847042 46 H 4.575691 5.048270 6.140517 4.718240 3.721253 47 H 8.288946 8.730209 10.411785 8.629154 6.866650 48 H 7.048918 7.364428 8.505955 7.056830 6.141194 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627973 6.794393 0.000000 19 C 1.383786 2.782825 7.989668 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503141 4.153008 6.830231 4.224696 4.786045 22 C 6.652390 7.277871 1.367467 8.007331 8.547402 23 C 2.365087 2.384347 8.633153 1.386047 1.385025 24 C 7.896807 7.766723 1.475716 9.250560 9.139628 25 C 4.675790 4.180467 7.306997 5.288304 4.842665 26 C 9.120818 9.131342 2.510310 10.486279 10.498649 27 C 8.067689 7.524264 2.483250 9.374611 8.902692 28 C 10.308937 10.119092 3.780647 11.667220 11.499403 29 C 9.385754 8.689206 3.762905 10.674539 10.056097 30 C 10.429307 9.923377 4.269877 11.754480 11.300952 31 C 11.776663 11.142502 5.705297 13.086866 12.509677 32 H 2.753433 3.844334 4.310442 3.981220 4.814163 33 H 4.137566 4.473234 3.610005 5.461309 5.725484 34 H 2.924512 4.163906 4.685083 4.205067 5.162247 35 H 4.573141 3.832824 4.106376 5.595504 4.991226 36 H 3.389126 2.998909 5.355534 4.175092 3.850430 37 H 4.567126 4.625710 4.322647 5.534435 5.580571 38 H 3.998049 2.878854 4.908496 5.047154 4.192693 39 H 3.350037 1.083006 6.583919 3.865787 2.146102 40 H 2.151686 3.865191 8.644964 1.082420 3.409506 41 H 3.838781 2.163384 8.899942 3.399324 1.083099 42 H 3.403207 4.637593 7.079763 4.051955 5.151340 43 H 7.569222 8.314961 2.211931 8.913816 9.571534 44 H 5.560428 4.719850 8.034839 6.055938 5.273252 45 H 9.259950 9.533221 2.740590 10.625853 10.873237 46 H 7.289259 6.552384 2.671270 8.554107 7.922540 47 H 11.249158 11.154619 4.655520 12.615058 12.532636 48 H 9.710425 8.759419 4.630188 10.945429 10.094103 21 22 23 24 25 21 C 0.000000 22 C 6.879727 0.000000 23 C 4.794248 8.841033 0.000000 24 C 7.831717 2.538569 9.780704 0.000000 25 C 2.090242 7.712165 5.337712 8.008319 0.000000 26 C 8.956349 3.033327 11.088181 1.400292 9.210057 27 C 7.899162 3.763342 9.717086 1.400087 7.713808 28 C 9.984894 4.413439 12.185818 2.421515 10.026712 29 C 9.045135 4.946597 10.946911 2.421522 8.666665 30 C 10.026065 5.209405 12.123476 2.794359 9.781429 31 C 11.257057 6.620919 13.394929 4.229803 10.860591 32 H 4.832043 4.222211 4.842545 5.693605 5.970143 33 H 3.240701 3.837316 6.111861 4.603705 3.883703 34 H 2.645463 4.506841 5.150952 5.941815 4.135718 35 H 6.340948 4.877895 5.741577 4.913139 6.511711 36 H 6.021086 5.792353 4.342319 6.410435 6.494744 37 H 6.910489 4.659013 5.957927 5.393321 7.551698 38 H 3.707471 5.653464 5.091716 5.580992 3.188964 39 H 4.605825 7.257924 3.369882 7.385670 4.197499 40 H 4.711249 8.512587 2.161110 9.970318 6.014923 41 H 5.593920 9.417495 2.143793 9.809651 5.321463 42 H 1.080347 6.925087 4.875328 8.200798 3.149627 43 H 7.618101 1.079845 9.810928 2.943217 8.516097 44 H 3.134324 8.550957 5.900650 8.600387 1.080344 45 H 9.173180 2.746513 11.342644 2.161853 9.651667 46 H 7.210179 4.023735 8.801611 2.145956 6.906314 47 H 10.885141 5.077512 13.182006 3.404454 10.989012 48 H 9.312504 5.884866 11.087674 3.404658 8.695801 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805048 6.145928 8.074120 7.524356 8.389759 33 H 5.744754 4.810775 6.817085 6.048076 6.948064 34 H 7.008053 6.345568 8.214048 7.654767 8.499870 35 H 6.208019 4.753223 7.158075 5.933525 7.041427 36 H 7.668592 6.415657 8.736030 7.653689 8.731068 37 H 6.494405 5.650550 7.607809 6.897176 7.785059 38 H 6.940072 5.166877 7.779486 6.241432 7.477366 39 H 8.778620 6.965428 9.658678 8.037771 9.330822 40 H 11.148115 10.201873 12.377769 11.529021 12.553630 41 H 11.191355 9.445573 12.119482 10.520470 11.815842 42 H 9.257233 8.434581 10.368292 9.638479 10.542395 43 H 2.931359 4.299560 4.260162 5.300623 5.284879 44 H 9.805598 8.155538 10.514845 8.989067 10.142743 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394177 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796443 0.000000 33 H 8.261818 3.316117 0.000000 34 H 9.863829 2.595872 1.778730 0.000000 35 H 8.290694 3.058536 4.274451 4.726641 0.000000 36 H 10.018333 2.494291 4.741466 4.533663 1.776111 37 H 9.103941 2.475915 4.896143 4.856740 1.774527 38 H 8.643498 4.034869 2.566634 3.477954 3.475489 39 H 10.481059 4.297695 4.508461 4.620039 3.511444 40 H 13.912688 4.513629 6.141318 4.679871 6.473316 41 H 12.961091 5.788895 6.573283 6.162811 5.544996 42 H 11.821826 4.754459 3.634869 2.541874 6.739231 43 H 6.625178 5.158062 4.668432 5.281217 5.936035 44 H 11.126502 6.907397 4.773582 5.187333 7.119397 45 H 4.584070 6.830947 6.002426 7.062414 6.641874 46 H 4.598855 5.583464 4.264884 5.810437 3.948624 47 H 2.674810 8.949365 7.732884 9.072846 8.159139 48 H 2.675666 8.055519 6.498145 8.158010 6.177698 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975378 4.812365 0.000000 39 H 3.135374 4.678232 2.401713 0.000000 40 H 4.986859 6.192068 6.023752 4.948128 0.000000 41 H 4.510863 6.278312 4.741088 2.495395 4.297308 42 H 6.247456 7.042225 4.523970 5.261174 4.306505 43 H 6.831429 5.626120 6.641794 8.315978 9.351595 44 H 7.182076 8.308157 3.713295 4.573592 6.813182 45 H 7.950709 6.658880 7.493754 9.290989 11.200006 46 H 5.620664 5.092284 4.207834 5.937767 9.433600 47 H 9.705384 8.495289 8.826140 10.719874 13.288443 48 H 7.922156 7.343287 6.295868 8.002680 11.857144 41 42 43 44 45 41 H 0.000000 42 H 6.049580 0.000000 43 H 10.460685 7.595466 0.000000 44 H 5.553262 4.165320 9.357831 0.000000 45 H 11.635334 9.351967 2.297301 10.328809 0.000000 46 H 8.421675 7.814662 4.764764 7.318383 4.294074 47 H 13.172883 11.222033 4.718013 11.487161 2.455935 48 H 10.455772 9.999617 6.316589 8.894952 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833375 0.0627949 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6002735635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5581346804 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2510 2034. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1295 818. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000387 -0.000002773 -0.000001953 2 9 0.000000228 -0.000001867 -0.000000464 3 9 -0.000000276 0.000001542 0.000000163 4 8 -0.000000120 0.000001359 0.000000497 5 7 0.000000113 -0.000000792 0.000002661 6 7 0.000000168 -0.000000327 -0.000001327 7 7 0.000000094 0.000000363 0.000003443 8 7 0.000000091 -0.000000725 0.000004392 9 7 -0.000000140 0.000001730 -0.000000210 10 6 -0.000000127 0.000000069 0.000000177 11 6 -0.000000028 -0.000000241 -0.000001523 12 6 0.000000169 -0.000000990 0.000001190 13 6 -0.000000200 0.000000517 -0.000000047 14 6 -0.000000168 0.000000925 -0.000002578 15 6 0.000000009 -0.000001061 -0.000001332 16 6 0.000000113 -0.000000510 -0.000000139 17 6 -0.000000086 0.000001911 0.000000603 18 6 0.000000106 -0.000001235 -0.000001308 19 6 0.000000163 -0.000000185 -0.000000022 20 6 -0.000000370 0.000002272 0.000000346 21 6 0.000000443 -0.000001446 0.000003236 22 6 0.000000397 -0.000002638 -0.000001685 23 6 -0.000000194 0.000001219 0.000000101 24 6 0.000000044 -0.000000604 -0.000001196 25 6 -0.000000238 0.000000568 0.000004563 26 6 0.000000292 -0.000001432 -0.000001508 27 6 -0.000000074 0.000000899 -0.000000618 28 6 0.000000119 -0.000000778 -0.000001468 29 6 -0.000000054 0.000001389 -0.000000101 30 6 0.000000087 0.000000665 -0.000000733 31 6 -0.000000630 0.000001017 -0.000000175 32 1 0.000000205 -0.000001166 -0.000001836 33 1 0.000000185 -0.000001218 0.000001316 34 1 0.000000323 -0.000002083 0.000000784 35 1 -0.000000272 0.000001776 -0.000002220 36 1 -0.000000213 0.000001417 -0.000002536 37 1 -0.000000113 0.000000573 -0.000003643 38 1 -0.000000211 0.000001452 0.000001499 39 1 -0.000000415 0.000002716 0.000000535 40 1 0.000000129 -0.000001034 -0.000000327 41 1 -0.000000503 0.000003380 0.000000568 42 1 0.000000332 -0.000002342 0.000002929 43 1 0.000000491 -0.000003513 -0.000001814 44 1 -0.000000136 0.000001275 0.000005271 45 1 0.000000329 -0.000002545 -0.000001962 46 1 -0.000000218 0.000001451 -0.000000238 47 1 0.000000159 -0.000001492 -0.000001545 48 1 -0.000000388 0.000002514 0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005271 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000545 RMS 0.000000126 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 69 DE= -2.55D-11 DEPred=-2.45D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00069 0.00297 0.00351 0.00500 0.00599 Eigenvalues --- 0.00858 0.01031 0.01178 0.01490 0.01514 Eigenvalues --- 0.01776 0.01876 0.01955 0.02094 0.02101 Eigenvalues --- 0.02152 0.02163 0.02192 0.02194 0.02209 Eigenvalues --- 0.02211 0.02218 0.02221 0.02251 0.02257 Eigenvalues --- 0.02276 0.02284 0.02289 0.02319 0.02490 Eigenvalues --- 0.02519 0.02718 0.02851 0.03077 0.03904 Eigenvalues --- 0.04935 0.05177 0.05422 0.05543 0.05623 Eigenvalues --- 0.05712 0.06054 0.06422 0.06509 0.06902 Eigenvalues --- 0.07771 0.08253 0.08449 0.09335 0.12416 Eigenvalues --- 0.14466 0.15045 0.15366 0.15911 0.15986 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16014 Eigenvalues --- 0.16033 0.16085 0.16145 0.16337 0.17035 Eigenvalues --- 0.17469 0.19461 0.21719 0.21993 0.22361 Eigenvalues --- 0.22751 0.23152 0.23317 0.23951 0.24140 Eigenvalues --- 0.24378 0.24755 0.24856 0.25003 0.25220 Eigenvalues --- 0.25694 0.25899 0.25992 0.26454 0.27606 Eigenvalues --- 0.28745 0.29208 0.29802 0.31058 0.32043 Eigenvalues --- 0.32582 0.33181 0.33464 0.34517 0.34556 Eigenvalues --- 0.34627 0.34728 0.34891 0.35067 0.35386 Eigenvalues --- 0.35486 0.35504 0.35532 0.35646 0.35652 Eigenvalues --- 0.35731 0.35844 0.35990 0.36057 0.36301 Eigenvalues --- 0.36338 0.39936 0.42073 0.42239 0.42596 Eigenvalues --- 0.43264 0.43559 0.44631 0.45946 0.46451 Eigenvalues --- 0.46755 0.47320 0.47472 0.47825 0.47942 Eigenvalues --- 0.48533 0.49088 0.49601 0.50057 0.52050 Eigenvalues --- 0.52427 0.53585 0.55163 0.56492 0.60959 Eigenvalues --- 0.64474 0.66064 1.27989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.44956119D-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: 0.36565 0.63435 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 -0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 -0.00000 0.00000 -0.00000 2.53308 R5 2.65693 0.00000 -0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 -0.00000 0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 0.00000 0.00000 -0.00000 0.00000 2.19176 R16 2.94525 -0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 -0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 -0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 0.00000 0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 -0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 0.00000 -0.00000 2.06469 R28 2.06454 0.00000 -0.00000 0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 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-0.00000 0.00000 0.00000 0.00299 D80 -3.13697 0.00000 -0.00000 0.00000 0.00000 -3.13697 D81 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 D82 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D83 3.13442 -0.00000 -0.00000 -0.00000 -0.00000 3.13441 D84 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D85 0.00341 -0.00000 0.00000 0.00000 0.00000 0.00341 D86 -3.12311 0.00000 0.00000 0.00000 0.00000 -3.12311 D87 3.13051 -0.00000 -0.00000 -0.00000 -0.00000 3.13051 D88 0.00399 0.00000 0.00000 0.00000 0.00000 0.00399 D89 -2.92819 0.00000 0.00002 0.00002 0.00004 -2.92815 D90 0.21510 0.00000 0.00002 0.00002 0.00004 0.21514 D91 0.22842 0.00000 0.00002 0.00002 0.00005 0.22846 D92 -2.91148 0.00000 0.00002 0.00003 0.00005 -2.91143 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00069 -0.00000 -0.00000 0.00000 0.00000 0.00069 D95 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 D96 3.14063 -0.00000 -0.00000 0.00000 0.00000 3.14063 D97 3.13973 -0.00000 0.00000 -0.00000 0.00000 3.13973 D98 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00193 -0.00000 -0.00000 -0.00000 -0.00000 -0.00193 D100 3.13912 -0.00000 -0.00000 -0.00000 -0.00000 3.13912 D101 -3.13027 -0.00000 -0.00000 0.00000 0.00000 -3.13027 D102 0.02489 0.00000 0.00000 0.00000 0.00000 0.02489 D103 0.00963 -0.00000 0.00000 0.00000 0.00000 0.00963 D104 -3.11839 0.00000 0.00000 0.00000 0.00000 -3.11839 D105 3.13232 -0.00000 -0.00000 -0.00000 -0.00000 3.13232 D106 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00718 D107 -0.00762 -0.00000 -0.00000 -0.00000 -0.00000 -0.00762 D108 3.13607 0.00000 -0.00000 -0.00000 -0.00000 3.13607 D109 -0.00514 0.00000 -0.00000 -0.00000 -0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 -0.00000 0.00000 -3.13997 D111 3.12309 -0.00000 -0.00000 -0.00000 -0.00000 3.12309 D112 -0.01174 -0.00000 -0.00000 -0.00000 -0.00000 -0.01174 D113 0.00116 0.00000 0.00000 -0.00000 0.00000 0.00116 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D115 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D116 0.00087 -0.00000 -0.00000 0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 0.00000 -0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-7.446972D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758883 -1.708865 2.595367 2 9 0 -3.549899 -0.981865 1.771362 3 9 0 -6.992974 -0.952902 -1.393277 4 8 0 -0.814895 0.231204 -1.270364 5 7 0 -2.111732 2.017694 0.699439 6 7 0 1.553707 -1.055947 0.250851 7 7 0 -1.844007 2.724645 -0.423018 8 7 0 -3.651473 3.571098 0.627002 9 7 0 8.626136 1.001704 -1.667489 10 6 0 -1.512632 -0.224611 -0.138026 11 6 0 -0.879755 -1.584672 0.284824 12 6 0 -1.359979 0.815571 0.999493 13 6 0 -2.998399 -0.432616 -0.467550 14 6 0 -0.817419 -2.562685 -0.892878 15 6 0 0.487349 -1.413734 0.896257 16 6 0 -3.943222 -0.796312 0.490262 17 6 0 -3.470652 -0.255248 -1.767949 18 6 0 2.655984 -0.987360 1.076716 19 6 0 -5.286856 -0.977083 0.213078 20 6 0 -4.810286 -0.426557 -2.099271 21 6 0 -3.195491 2.528521 1.301676 22 6 0 2.413456 -1.305257 2.384419 23 6 0 -5.696579 -0.784507 -1.096948 24 6 0 3.950458 -0.574593 0.500784 25 6 0 -2.794233 3.643728 -0.420071 26 6 0 5.148904 -0.723960 1.209470 27 6 0 3.985170 -0.018196 -0.783529 28 6 0 6.353261 -0.318259 0.657511 29 6 0 5.184390 0.388980 -1.346568 30 6 0 6.374176 0.241647 -0.625175 31 6 0 7.619626 0.661801 -1.202084 32 1 0 -1.533292 -2.001974 1.055950 33 1 0 -0.304795 1.077923 1.097334 34 1 0 -1.724108 0.427691 1.949759 35 1 0 -0.155892 -2.177018 -1.669260 36 1 0 -1.812397 -2.713202 -1.318444 37 1 0 -0.436365 -3.529167 -0.554821 38 1 0 -1.006742 1.179337 -1.369368 39 1 0 -2.756415 0.018047 -2.534810 40 1 0 -5.984388 -1.255955 0.992381 41 1 0 -5.164699 -0.286471 -3.113111 42 1 0 -3.603698 2.118382 2.213982 43 1 0 3.097930 -1.312012 3.219592 44 1 0 -2.863474 4.390510 -1.197673 45 1 0 5.150327 -1.171922 2.196992 46 1 0 3.058058 0.092292 -1.333340 47 1 0 7.277072 -0.438558 1.211724 48 1 0 5.203462 0.821547 -2.340426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446697 0.000000 3 F 8.750546 4.676596 0.000000 4 O 4.602665 4.266601 6.291731 0.000000 5 N 5.071707 3.494953 6.085264 2.958624 0.000000 6 N 2.560235 5.325809 8.703996 3.095340 4.804575 7 N 5.961685 4.632881 6.401376 2.827422 1.353280 8 N 7.155676 4.695673 5.976097 4.775046 2.188404 9 N 9.349482 12.806876 15.743325 9.480741 11.042481 10 C 3.851522 2.893035 5.669234 1.405986 2.467428 11 C 2.835343 3.114939 6.370762 2.391699 3.829715 12 C 3.661853 2.936377 6.370517 2.406419 1.449229 13 C 5.012727 2.370349 4.133316 2.419268 2.855181 14 C 3.921937 4.130812 6.401506 2.819277 5.019023 15 C 1.745798 4.153515 7.836425 3.015942 4.309136 16 C 5.232018 1.352905 3.587928 3.733902 3.364037 17 C 6.248239 3.613997 3.610243 2.745410 3.619521 18 C 2.534929 6.244642 9.960143 4.363563 5.648345 19 C 6.539248 2.333515 2.343459 4.864052 4.391657 20 C 7.395917 4.108375 2.353634 4.133146 4.592313 21 C 5.938530 3.559357 5.814117 4.190501 1.340958 22 C 1.716103 6.003501 10.142784 5.112769 5.861611 23 C 7.494039 3.588090 1.340450 4.989247 4.891878 24 C 3.982462 7.618110 11.112574 5.147316 6.596178 25 C 7.097024 5.173927 6.301236 4.035604 2.088803 26 C 4.707763 8.720746 12.419819 6.529074 7.777765 27 C 4.968323 8.014574 11.034724 4.831131 6.596685 28 C 6.081623 9.987673 13.517785 7.443189 8.781488 29 C 6.286884 9.374887 12.251164 6.001842 7.750628 30 C 6.760762 10.282394 13.442382 7.217971 8.770380 31 C 8.192099 11.674815 14.702786 8.445781 10.007675 32 H 2.776650 2.370473 6.075146 3.303774 4.076693 33 H 3.337918 3.902274 7.420185 2.565761 2.075214 34 H 3.338701 2.313480 6.390843 3.351786 2.059529 35 H 4.386688 4.978509 6.951281 2.528425 5.199197 36 H 4.789373 3.945041 5.471987 3.109156 5.151974 37 H 3.829595 4.646931 7.094313 3.846515 5.928549 38 H 5.213278 4.582862 6.354682 0.972400 2.490745 39 H 6.454321 4.491387 4.493804 2.326749 3.856757 40 H 6.945962 2.570734 2.607768 5.835694 5.079376 41 H 8.348578 5.191265 2.597027 4.752315 5.400493 42 H 5.815959 3.132146 5.825144 4.845568 2.128366 43 H 2.453220 6.811754 11.101075 6.152351 6.676728 44 H 8.044315 6.176469 6.755967 4.637002 3.129602 45 H 4.442048 8.712704 12.664824 7.040965 8.071791 46 H 4.895418 7.379572 10.105408 3.875955 5.879293 47 H 6.783432 10.855030 14.514986 8.490540 9.718295 48 H 7.107694 9.837704 12.361182 6.141185 8.011467 6 7 8 9 10 6 N 0.000000 7 N 5.127518 0.000000 8 N 6.974592 2.255207 0.000000 9 N 7.611387 10.683686 12.751713 0.000000 10 C 3.200747 2.981467 4.423496 10.326554 0.000000 11 C 2.490471 4.472252 5.863572 10.043049 1.558557 12 C 3.542967 2.429482 3.603141 10.337792 1.548945 13 C 4.650410 3.361979 4.201699 11.773994 1.536019 14 C 3.033252 5.406525 6.925690 10.123519 2.553373 15 C 1.296797 4.929695 6.484666 8.868314 2.546306 16 C 5.508263 4.199753 4.379279 12.879345 2.574753 17 C 5.473651 3.651654 4.517677 12.162332 2.547829 18 C 1.379047 6.023131 7.795242 6.865111 4.408485 19 C 6.841123 5.095157 4.850954 14.178276 3.864487 20 C 6.813195 4.640982 4.975606 13.519017 3.842108 21 C 6.042146 2.199896 1.322903 12.284054 3.533340 22 C 2.313750 6.499831 7.978140 7.767717 4.790061 23 C 7.379492 5.254583 5.111336 14.444939 4.328791 24 C 2.457353 6.731583 8.659794 5.389628 5.511435 25 C 6.437520 1.321988 1.355175 11.788179 4.084862 26 C 3.735586 7.966097 9.809864 4.831765 6.814774 27 C 2.838817 6.452321 8.555171 4.833234 5.539414 28 C 4.872912 8.810336 10.734186 3.509115 7.906574 29 C 4.221542 7.463688 9.596527 3.510561 6.832801 30 C 5.068342 8.587472 10.637990 2.595271 7.915582 31 C 6.469702 9.717130 11.783346 1.159827 9.236670 32 H 3.327569 4.962340 5.977442 10.938610 2.141267 33 H 2.953636 2.718886 4.199689 9.349416 2.163695 34 H 3.978888 3.304609 3.917324 10.979141 2.197513 35 H 2.804703 5.331899 7.108638 9.339609 2.827952 36 H 4.066920 5.511168 6.830768 11.085366 2.770620 37 H 3.275104 6.411630 7.883361 10.192926 3.500308 38 H 3.765303 1.996139 4.086639 9.639127 1.934735 39 H 5.243141 3.552158 4.839665 11.457849 2.711172 40 H 7.577120 5.915343 5.373679 15.021296 4.726319 41 H 7.552835 5.227850 5.582037 13.926103 4.710898 42 H 6.366245 3.227668 2.152016 12.879504 3.923533 43 H 3.356132 7.347513 8.724719 7.732911 5.806317 44 H 7.160559 2.101074 2.149842 11.988156 4.924122 45 H 4.091037 8.424274 10.120908 5.633837 7.123533 46 H 2.468033 5.638103 7.807870 5.651741 4.735020 47 H 5.836211 9.791441 11.655572 3.490587 8.895308 48 H 4.853906 7.547519 9.735272 3.492850 7.144993 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526252 2.528755 0.000000 14 C 1.532114 3.909994 3.078112 0.000000 15 C 1.507330 2.897081 3.869495 2.494696 0.000000 16 C 3.169944 3.087172 1.393689 3.847569 4.491770 17 C 3.562863 3.641473 1.394819 3.623487 4.909771 18 C 3.672237 4.402781 5.887660 4.292491 2.217508 19 C 4.449366 4.387758 2.448824 4.869614 5.830852 20 C 4.740698 4.801025 2.438337 4.686301 6.165439 21 C 4.828559 2.528758 3.455045 6.032551 5.410088 22 C 3.915560 4.544749 6.179272 4.770781 2.436449 23 C 5.074579 5.075571 2.792875 5.197092 6.527615 24 C 4.939419 5.511988 7.017438 5.350463 3.585204 25 C 5.612332 3.474294 4.081730 6.530766 6.170852 26 C 6.159588 6.691771 8.323209 6.587699 4.722710 27 C 5.221372 5.696047 7.002987 5.436106 4.123586 28 C 7.352498 7.803627 9.419787 7.672015 5.972101 29 C 6.582598 6.965252 8.270775 6.703721 5.508379 30 C 7.535453 7.923767 9.398119 7.723664 6.301570 31 C 8.916110 9.246831 10.699520 9.037513 7.718825 32 H 1.093567 2.823435 2.632580 2.150535 2.110573 33 H 2.842563 1.091703 3.462093 4.180640 2.622266 34 H 2.744913 1.089057 2.864843 4.224336 3.064515 35 H 2.166401 4.186604 3.544981 1.090471 2.752860 36 H 2.171144 4.246146 2.707711 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726523 38 H 3.223697 2.422520 2.716314 3.776985 3.753582 39 H 3.747118 3.882960 2.129605 3.621578 4.933986 40 H 5.163910 5.067191 3.424239 5.653256 6.474373 41 H 5.620679 5.709983 3.422457 5.386041 7.020783 42 H 4.985391 2.864712 3.750279 6.271229 5.563174 43 H 4.950675 5.415570 7.178689 5.814340 3.496194 44 H 6.468056 4.457379 4.879942 7.254390 7.021525 45 H 6.339451 6.911455 8.605119 6.862616 4.847035 46 H 4.575701 5.048197 6.140504 4.718287 3.721259 47 H 8.288942 8.730208 10.411787 8.629140 6.866647 48 H 7.048926 7.364363 8.505945 7.056871 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627967 6.794393 0.000000 19 C 1.383786 2.782824 7.989662 0.000000 20 C 2.755757 1.390590 8.133055 2.424285 0.000000 21 C 3.503143 4.153033 6.830212 4.224703 4.786073 22 C 6.652384 7.277871 1.367467 8.007323 8.547400 23 C 2.365087 2.384347 8.633150 1.386048 1.385025 24 C 7.896800 7.766724 1.475716 9.250554 9.139631 25 C 4.675772 4.180471 7.306998 5.288284 4.842666 26 C 9.120814 9.131345 2.510309 10.486275 10.498652 27 C 8.067677 7.524265 2.483249 9.374602 8.902696 28 C 10.308932 10.119096 3.780646 11.667215 11.499407 29 C 9.385742 8.689208 3.762904 10.674531 10.056103 30 C 10.429298 9.923380 4.269876 11.754473 11.300958 31 C 11.776654 11.142506 5.705296 13.086860 12.509684 32 H 2.753432 3.844323 4.310442 3.981216 4.814151 33 H 4.137565 4.473236 3.609990 5.461309 5.725487 34 H 2.924514 4.163913 4.685060 4.205072 5.162255 35 H 4.573155 3.832828 4.106376 5.595519 4.991233 36 H 3.389144 2.998900 5.355535 4.175110 3.850426 37 H 4.567137 4.625702 4.322651 5.534444 5.580565 38 H 3.998040 2.878846 4.908510 5.047144 4.192684 39 H 3.350037 1.083006 6.583922 3.865787 2.146102 40 H 2.151686 3.865191 8.644957 1.082420 3.409505 41 H 3.838781 2.163384 8.899943 3.399324 1.083099 42 H 3.403224 4.637628 7.079733 4.051980 5.151381 43 H 7.569215 8.314961 2.211930 8.913806 9.571532 44 H 5.560405 4.719847 8.034846 6.055911 5.273243 45 H 9.259948 9.533222 2.740588 10.625849 10.873236 46 H 7.289243 6.552383 2.671270 8.554097 7.922544 47 H 11.249155 11.154624 4.655520 12.615055 12.532640 48 H 9.710411 8.759422 4.630188 10.945420 10.094111 21 22 23 24 25 21 C 0.000000 22 C 6.879714 0.000000 23 C 4.794267 8.841028 0.000000 24 C 7.831688 2.538568 9.780703 0.000000 25 C 2.090241 7.712175 5.337701 8.008312 0.000000 26 C 8.956342 3.033329 11.088180 1.400292 9.210077 27 C 7.899098 3.763338 9.717085 1.400087 7.713760 28 C 9.984877 4.413439 12.185818 2.421514 10.026723 29 C 9.045067 4.946592 10.946911 2.421522 8.666614 30 C 10.026020 5.209402 12.123477 2.794359 9.781408 31 C 11.257007 6.620916 13.394931 4.229802 10.860566 32 H 4.832047 4.222211 4.842537 5.693606 5.970140 33 H 3.240697 3.837319 6.111862 4.603678 3.883706 34 H 2.645461 4.506825 5.150959 5.941784 4.135717 35 H 6.340956 4.877893 5.741589 4.913143 6.511712 36 H 6.021100 5.792352 4.342327 6.410440 6.494740 37 H 6.910495 4.659011 5.957929 5.393332 7.551697 38 H 3.707479 5.653484 5.091706 5.581001 3.188967 39 H 4.605855 7.257928 3.369882 7.385676 4.197514 40 H 4.711249 8.512578 2.161109 9.970310 6.014899 41 H 5.593953 9.417494 2.143793 9.809656 5.321470 42 H 1.080347 6.925062 4.875364 8.200758 3.149627 43 H 7.618087 1.079845 9.810921 2.943214 8.516108 44 H 3.134324 8.550973 5.900630 8.600388 1.080344 45 H 9.173197 2.746519 11.342641 2.161853 9.651711 46 H 7.210090 4.023728 8.801610 2.145956 6.906234 47 H 10.885138 5.077514 13.182006 3.404453 10.989040 48 H 9.312415 5.884861 11.087675 3.404658 8.695722 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805044 6.145933 8.074117 7.524361 8.389760 33 H 5.744752 4.810709 6.817072 6.048011 6.948024 34 H 7.008040 6.345513 8.214027 7.654711 8.499829 35 H 6.208005 4.753255 7.158067 5.933556 7.041438 36 H 7.668581 6.415682 8.736024 7.653714 8.731078 37 H 6.494392 5.650593 7.607805 6.897218 7.785079 38 H 6.940095 5.166864 7.779504 6.241418 7.477368 39 H 8.778626 6.965434 9.658686 8.037779 9.330830 40 H 11.148109 10.201862 12.377762 11.529010 12.553621 41 H 11.191359 9.445583 12.119489 10.520482 11.815852 42 H 9.257212 8.434510 10.368262 9.638404 10.542339 43 H 2.931363 4.299551 4.260163 5.300614 5.284873 44 H 9.805628 8.155497 10.514867 8.989022 10.142731 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261775 3.316125 0.000000 34 H 9.863787 2.595877 1.778730 0.000000 35 H 8.290708 3.058536 4.274442 4.726638 0.000000 36 H 10.018345 2.494292 4.741463 4.533670 1.776111 37 H 9.103963 2.475914 4.896141 4.856741 1.774528 38 H 8.643498 4.034869 2.566638 3.477958 3.475485 39 H 10.481069 4.297683 4.508464 4.620046 3.511439 40 H 13.912680 4.513628 6.141317 4.679874 6.473334 41 H 12.961104 5.788881 6.573286 6.162820 5.544999 42 H 11.821765 4.754466 3.634862 2.541870 6.739243 43 H 6.625172 5.158063 4.668437 5.281202 5.936032 44 H 11.126486 6.907392 4.773587 5.187332 7.119397 45 H 4.584070 6.830939 6.002449 7.062417 6.641843 46 H 4.598855 5.583472 4.264788 5.810365 3.948682 47 H 2.674809 8.949361 7.732885 9.072835 8.159122 48 H 2.675666 8.055526 6.498062 8.157943 6.177745 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975366 4.812362 0.000000 39 H 3.135353 4.678217 2.401709 0.000000 40 H 4.986882 6.192083 6.023741 4.948128 0.000000 41 H 4.510852 6.278302 4.741080 2.495395 4.297308 42 H 6.247480 7.042235 4.523979 5.261210 4.306523 43 H 6.831428 5.626118 6.641815 8.315982 9.351583 44 H 7.182067 8.308153 3.713296 4.573602 6.813150 45 H 7.950682 6.658843 7.493787 9.290993 11.200001 46 H 5.620707 5.092352 4.207798 5.937772 9.433588 47 H 9.705370 8.495272 8.826166 10.719882 13.288438 48 H 7.922195 7.343346 6.295840 8.002689 11.857132 41 42 43 44 45 41 H 0.000000 42 H 6.049625 0.000000 43 H 10.460684 7.595437 0.000000 44 H 5.553259 4.165320 9.357849 0.000000 45 H 11.635333 9.351969 2.297318 10.328863 0.000000 46 H 8.421685 7.814571 4.764751 7.318308 4.294074 47 H 13.172889 11.222015 4.718018 11.487201 2.455936 48 H 10.455788 9.999523 6.316577 8.894877 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833376 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6009488570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5588099668 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 0.000002 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1510 836. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2060 123. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000327 -0.000002764 -0.000001862 2 9 0.000000272 -0.000001889 -0.000000382 3 9 -0.000000377 0.000001552 0.000000120 4 8 -0.000000325 0.000001321 0.000000338 5 7 -0.000000004 -0.000000634 0.000002713 6 7 -0.000000152 -0.000000322 -0.000001179 7 7 -0.000000168 0.000000425 0.000003286 8 7 0.000000053 -0.000000716 0.000004390 9 7 -0.000000317 0.000001660 -0.000000149 10 6 0.000000072 0.000000144 0.000000223 11 6 0.000000113 -0.000000311 -0.000001394 12 6 0.000000207 -0.000001140 0.000001082 13 6 -0.000000093 0.000000456 0.000000117 14 6 -0.000000182 0.000000955 -0.000002547 15 6 0.000000240 -0.000000982 -0.000001637 16 6 0.000000216 -0.000000478 -0.000000144 17 6 -0.000000332 0.000001950 0.000000286 18 6 0.000000208 -0.000001117 -0.000001347 19 6 -0.000000247 -0.000000190 -0.000000333 20 6 -0.000000344 0.000002260 0.000000391 21 6 0.000000382 -0.000001550 0.000003385 22 6 0.000000402 -0.000002723 -0.000001677 23 6 0.000000109 0.000001197 0.000000350 24 6 0.000000087 -0.000000650 -0.000001150 25 6 0.000000173 0.000000554 0.000004493 26 6 0.000000205 -0.000001326 -0.000001522 27 6 -0.000000137 0.000000754 -0.000000548 28 6 0.000000029 -0.000000783 -0.000001315 29 6 -0.000000095 0.000001350 -0.000000230 30 6 -0.000000059 0.000000587 -0.000000632 31 6 -0.000000124 0.000001221 -0.000000393 32 1 0.000000177 -0.000001199 -0.000001795 33 1 0.000000206 -0.000001197 0.000001328 34 1 0.000000288 -0.000002114 0.000000808 35 1 -0.000000296 0.000001756 -0.000002202 36 1 -0.000000258 0.000001409 -0.000002563 37 1 -0.000000120 0.000000561 -0.000003654 38 1 -0.000000111 0.000001496 0.000001564 39 1 -0.000000336 0.000002761 0.000000580 40 1 0.000000207 -0.000001041 -0.000000291 41 1 -0.000000485 0.000003390 0.000000610 42 1 0.000000316 -0.000002354 0.000002946 43 1 0.000000508 -0.000003554 -0.000001795 44 1 -0.000000170 0.000001314 0.000005286 45 1 0.000000336 -0.000002447 -0.000001934 46 1 -0.000000216 0.000001378 -0.000000295 47 1 0.000000181 -0.000001406 -0.000001494 48 1 -0.000000364 0.000002436 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005286 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000039 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 70 DE= 2.36D-11 DEPred=-7.45D-11 R=-3.18D-01 Trust test=-3.18D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00118 0.00284 0.00334 0.00440 0.00594 Eigenvalues --- 0.00871 0.01001 0.01177 0.01481 0.01503 Eigenvalues --- 0.01758 0.01863 0.01955 0.02069 0.02100 Eigenvalues --- 0.02152 0.02156 0.02168 0.02196 0.02207 Eigenvalues --- 0.02210 0.02217 0.02223 0.02248 0.02259 Eigenvalues --- 0.02272 0.02282 0.02289 0.02324 0.02473 Eigenvalues --- 0.02509 0.02714 0.02793 0.02974 0.03897 Eigenvalues --- 0.04960 0.05214 0.05325 0.05468 0.05619 Eigenvalues --- 0.05695 0.05936 0.06373 0.06488 0.06917 Eigenvalues --- 0.07786 0.08236 0.08395 0.09316 0.12389 Eigenvalues --- 0.14051 0.14568 0.15310 0.15906 0.15983 Eigenvalues --- 0.16000 0.16001 0.16003 0.16007 0.16016 Eigenvalues --- 0.16027 0.16073 0.16143 0.16325 0.17084 Eigenvalues --- 0.17567 0.19445 0.20298 0.21449 0.21978 Eigenvalues --- 0.22646 0.22801 0.23298 0.23893 0.24069 Eigenvalues --- 0.24235 0.24715 0.24852 0.25003 0.25093 Eigenvalues --- 0.25470 0.25843 0.25901 0.26467 0.27216 Eigenvalues --- 0.28632 0.28928 0.29763 0.30972 0.31928 Eigenvalues --- 0.32488 0.32697 0.32936 0.34506 0.34549 Eigenvalues --- 0.34623 0.34704 0.34894 0.35051 0.35166 Eigenvalues --- 0.35477 0.35486 0.35497 0.35604 0.35639 Eigenvalues --- 0.35712 0.35777 0.35988 0.36050 0.36164 Eigenvalues --- 0.36357 0.40099 0.42045 0.42189 0.42594 Eigenvalues --- 0.42987 0.43553 0.44386 0.45867 0.46042 Eigenvalues --- 0.46713 0.47045 0.47464 0.47812 0.47847 Eigenvalues --- 0.48405 0.48480 0.49558 0.50039 0.51969 Eigenvalues --- 0.52314 0.53506 0.54930 0.56466 0.61085 Eigenvalues --- 0.64436 0.65726 1.28092 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.40247593D-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: 0.86415 0.13585 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 -0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 -0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 -0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 -0.00000 0.00000 0.00000 2.04658 R32 2.58414 0.00000 0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61925 -0.00000 -0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 0.00000 -0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 0.00000 -0.00000 0.00000 0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 -0.00000 0.00000 0.00000 2.04757 R47 2.64509 -0.00000 -0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 0.00000 -0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 0.00000 0.00000 0.00000 0.00000 1.87569 A3 2.09721 -0.00000 -0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 0.00000 -0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 -0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 -0.00000 -0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 -0.00000 -0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 0.00000 -0.00000 0.00000 0.00000 1.92490 A13 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 -0.00000 -0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 -0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 -0.00000 -0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 -0.00000 -0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 0.00000 -0.00000 -0.00000 1.87472 A21 1.93250 0.00000 0.00000 -0.00000 -0.00000 1.93250 A22 1.89715 0.00000 -0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 -0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A25 1.94837 -0.00000 -0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 0.00000 -0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 -0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 0.00000 -0.00000 0.00000 0.00000 2.03128 A30 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A31 1.92868 0.00000 -0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 -0.00000 -0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 -0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 -0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.845599D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758885 -1.708856 2.595371 2 9 0 -3.549902 -0.981876 1.771360 3 9 0 -6.992971 -0.952902 -1.393286 4 8 0 -0.814894 0.231209 -1.270357 5 7 0 -2.111739 2.017695 0.699444 6 7 0 1.553709 -1.055944 0.250853 7 7 0 -1.844003 2.724652 -0.423006 8 7 0 -3.651488 3.571089 0.626993 9 7 0 8.626139 1.001691 -1.667500 10 6 0 -1.512632 -0.224609 -0.138021 11 6 0 -0.879753 -1.584669 0.284828 12 6 0 -1.359985 0.815572 0.999500 13 6 0 -2.998398 -0.432615 -0.467548 14 6 0 -0.817418 -2.562682 -0.892873 15 6 0 0.487350 -1.413729 0.896260 16 6 0 -3.943222 -0.796318 0.490259 17 6 0 -3.470649 -0.255241 -1.767947 18 6 0 2.655987 -0.987357 1.076717 19 6 0 -5.286856 -0.977090 0.213073 20 6 0 -4.810283 -0.426550 -2.099273 21 6 0 -3.195509 2.528512 1.301669 22 6 0 2.413459 -1.305253 2.384420 23 6 0 -5.696577 -0.784507 -1.096954 24 6 0 3.950461 -0.574592 0.500783 25 6 0 -2.794233 3.643731 -0.420067 26 6 0 5.148906 -0.723956 1.209469 27 6 0 3.985173 -0.018202 -0.783534 28 6 0 6.353264 -0.318258 0.657508 29 6 0 5.184392 0.388970 -1.346574 30 6 0 6.374179 0.241641 -0.625181 31 6 0 7.619629 0.661792 -1.202093 32 1 0 -1.533289 -2.001972 1.055955 33 1 0 -0.304802 1.077926 1.097346 34 1 0 -1.724118 0.427690 1.949763 35 1 0 -0.155893 -2.177013 -1.669257 36 1 0 -1.812396 -2.713200 -1.318438 37 1 0 -0.436361 -3.529163 -0.554818 38 1 0 -1.006736 1.179344 -1.369356 39 1 0 -2.756411 0.018060 -2.534806 40 1 0 -5.984388 -1.255967 0.992373 41 1 0 -5.164694 -0.286458 -3.113113 42 1 0 -3.603727 2.118366 2.213967 43 1 0 3.097934 -1.312009 3.219593 44 1 0 -2.863468 4.390517 -1.197666 45 1 0 5.150329 -1.171912 2.196994 46 1 0 3.058061 0.092283 -1.333345 47 1 0 7.277075 -0.438554 1.211722 48 1 0 5.203464 0.821532 -2.340435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446700 0.000000 3 F 8.750550 4.676596 0.000000 4 O 4.602662 4.266601 6.291730 0.000000 5 N 5.071706 3.494959 6.085261 2.958624 0.000000 6 N 2.560235 5.325812 8.703996 3.095339 4.804580 7 N 5.961680 4.632892 6.401385 2.827424 1.353280 8 N 7.155679 4.695677 5.976080 4.775040 2.188404 9 N 9.349482 12.806883 15.743323 9.480742 11.042495 10 C 3.851521 2.893036 5.669234 1.405986 2.467428 11 C 2.835343 3.114936 6.370764 2.391699 3.829715 12 C 3.661852 2.936379 6.370515 2.406420 1.449229 13 C 5.012728 2.370349 4.133316 2.419268 2.855181 14 C 3.921938 4.130805 6.401504 2.819278 5.019023 15 C 1.745798 4.153517 7.836427 3.015940 4.309138 16 C 5.232021 1.352905 3.587928 3.733902 3.364039 17 C 6.248240 3.613997 3.610243 2.745408 3.619516 18 C 2.534929 6.244647 9.960145 4.363562 5.648351 19 C 6.539252 2.333515 2.343459 4.864052 4.391658 20 C 7.395919 4.108375 2.353634 4.133144 4.592308 21 C 5.938535 3.559358 5.814099 4.190495 1.340958 22 C 1.716103 6.003507 10.142788 5.112767 5.861616 23 C 7.494043 3.588090 1.340451 4.989246 4.891876 24 C 3.982462 7.618115 11.112575 5.147316 6.596186 25 C 7.097021 5.173937 6.301238 4.035602 2.088803 26 C 4.707763 8.720751 12.419820 6.529073 7.777772 27 C 4.968324 8.014580 11.034723 4.831133 6.596698 28 C 6.081624 9.987679 13.517785 7.443189 8.781497 29 C 6.286885 9.374893 12.251163 6.001844 7.750643 30 C 6.760763 10.282401 13.442381 7.217972 8.770393 31 C 8.192100 11.674822 14.702784 8.445782 10.007688 32 H 2.776649 2.370470 6.075151 3.303774 4.076693 33 H 3.337913 3.902275 7.420183 2.565763 2.075214 34 H 3.338705 2.313480 6.390839 3.351786 2.059529 35 H 4.386690 4.978503 6.951276 2.528426 5.199197 36 H 4.789374 3.945030 5.471984 3.109159 5.151973 37 H 3.829598 4.646924 7.094313 3.846516 5.928549 38 H 5.213270 4.582866 6.354688 0.972400 2.490743 39 H 6.454321 4.491387 4.493804 2.326747 3.856749 40 H 6.945966 2.570733 2.607768 5.835693 5.079378 41 H 8.348581 5.191265 2.597027 4.752314 5.400486 42 H 5.815968 3.132139 5.825113 4.845561 2.128366 43 H 2.453220 6.811761 11.101080 6.152349 6.676733 44 H 8.044310 6.176480 6.755975 4.637001 3.129602 45 H 4.442048 8.712709 12.664826 7.040963 8.071795 46 H 4.895418 7.379579 10.105407 3.875957 5.879309 47 H 6.783432 10.855036 14.514986 8.490539 9.718302 48 H 7.107695 9.837711 12.361179 6.141187 8.011483 6 7 8 9 10 6 N 0.000000 7 N 5.127518 0.000000 8 N 6.974596 2.255207 0.000000 9 N 7.611387 10.683690 12.751731 0.000000 10 C 3.200748 2.981470 4.423491 10.326558 0.000000 11 C 2.490471 4.472254 5.863569 10.043049 1.558557 12 C 3.542973 2.429482 3.603141 10.337804 1.548945 13 C 4.650410 3.361986 4.201690 11.773996 1.536019 14 C 3.033251 5.406529 6.925684 10.123516 2.553372 15 C 1.296797 4.929693 6.484667 8.868314 2.546306 16 C 5.508264 4.199763 4.379275 12.879348 2.574754 17 C 5.473651 3.651659 4.517659 12.162329 2.547829 18 C 1.379048 6.023129 7.795250 6.865111 4.408487 19 C 6.841124 5.095167 4.850947 14.178278 3.864487 20 C 6.813194 4.640988 4.975586 13.519014 3.842108 21 C 6.042153 2.199896 1.322903 12.284076 3.533335 22 C 2.313750 6.499828 7.978148 7.767718 4.790062 23 C 7.379492 5.254592 5.111321 14.444937 4.328791 24 C 2.457353 6.731583 8.659806 5.389628 5.511437 25 C 6.437521 1.321987 1.355175 11.788187 4.084863 26 C 3.735586 7.966094 9.809874 4.831765 6.814776 27 C 2.838817 6.452327 8.555185 4.833233 5.539418 28 C 4.872912 8.810335 10.734199 3.509115 7.906577 29 C 4.221541 7.463694 9.596543 3.510561 6.832805 30 C 5.068342 8.587475 10.638006 2.595271 7.915586 31 C 6.469702 9.717134 11.783363 1.159827 9.236674 32 H 3.327569 4.962343 5.977440 10.938610 2.141268 33 H 2.953644 2.718882 4.199691 9.349432 2.163696 34 H 3.978896 3.304609 3.917325 10.979157 2.197513 35 H 2.804703 5.331902 7.108631 9.339607 2.827951 36 H 4.066920 5.511174 6.830758 11.085363 2.770620 37 H 3.275103 6.411633 7.883356 10.192920 3.500308 38 H 3.765297 1.996140 4.086634 9.639124 1.934735 39 H 5.243140 3.552158 4.839644 11.457844 2.711172 40 H 7.577121 5.915354 5.373676 15.021300 4.726319 41 H 7.552834 5.227854 5.582012 13.926098 4.710897 42 H 6.366255 3.227668 2.152016 12.879533 3.923525 43 H 3.356132 7.347510 8.724731 7.732912 5.806318 44 H 7.160558 2.101074 2.149842 11.988159 4.924123 45 H 4.091038 8.424268 10.120917 5.633837 7.123534 46 H 2.468032 5.638113 7.807885 5.651741 4.735024 47 H 5.836211 9.791439 11.655584 3.490587 8.895309 48 H 4.853905 7.547529 9.735290 3.492850 7.144997 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532114 3.909994 3.078109 0.000000 15 C 1.507329 2.897083 3.869496 2.494696 0.000000 16 C 3.169943 3.087172 1.393689 3.847564 4.491771 17 C 3.562865 3.641470 1.394819 3.623489 4.909772 18 C 3.672237 4.402788 5.887662 4.292490 2.217508 19 C 4.449366 4.387758 2.448824 4.869609 5.830854 20 C 4.740700 4.801022 2.438337 4.686302 6.165440 21 C 4.828556 2.528758 3.455034 6.032544 5.410090 22 C 3.915560 4.544754 6.179274 4.770781 2.436449 23 C 5.074581 5.075569 2.792875 5.197090 6.527617 24 C 4.939419 5.511997 7.017440 5.350462 3.585204 25 C 5.612333 3.474294 4.081732 6.530766 6.170852 26 C 6.159588 6.691779 8.323211 6.587699 4.722710 27 C 5.221372 5.696060 7.002988 5.436102 4.123586 28 C 7.352498 7.803636 9.419788 7.672014 5.972102 29 C 6.582598 6.965266 8.270777 6.703717 5.508379 30 C 7.535453 7.923779 9.398120 7.723661 6.301570 31 C 8.916110 9.246844 10.699522 9.037511 7.718825 32 H 1.093567 2.823434 2.632582 2.150535 2.110573 33 H 2.842563 1.091703 3.462093 4.180642 2.622267 34 H 2.744914 1.089057 2.864841 4.224336 3.064521 35 H 2.166401 4.186606 3.544977 1.090471 2.752861 36 H 2.171145 4.246145 2.707708 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726523 38 H 3.223696 2.422518 2.716319 3.776987 3.753576 39 H 3.747122 3.882956 2.129605 3.621583 4.933986 40 H 5.163909 5.067191 3.424239 5.653250 6.474375 41 H 5.620682 5.709979 3.422457 5.386044 7.020785 42 H 4.985386 2.864713 3.750260 6.271218 5.563179 43 H 4.950675 5.415576 7.178691 5.814339 3.496194 44 H 6.468057 4.457379 4.879947 7.254391 7.021523 45 H 6.339451 6.911460 8.605121 6.862618 4.847036 46 H 4.575700 5.048212 6.140506 4.718282 3.721258 47 H 8.288942 8.730216 10.411788 8.629140 6.866647 48 H 7.048925 7.364378 8.505947 7.056866 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627970 6.794393 0.000000 19 C 1.383786 2.782825 7.989665 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503135 4.153014 6.830223 4.224691 4.786052 22 C 6.652388 7.277872 1.367467 8.007328 8.547402 23 C 2.365087 2.384347 8.633152 1.386047 1.385025 24 C 7.896803 7.766724 1.475716 9.250557 9.139630 25 C 4.675779 4.180467 7.306999 5.288291 4.842663 26 C 9.120817 9.131344 2.510309 10.486278 10.498651 27 C 8.067680 7.524264 2.483250 9.374605 8.902694 28 C 10.308935 10.119094 3.780646 11.667218 11.499406 29 C 9.385745 8.689207 3.762905 10.674534 10.056101 30 C 10.429301 9.923379 4.269876 11.754476 11.300956 31 C 11.776657 11.142504 5.705296 13.086863 12.509681 32 H 2.753433 3.844328 4.310442 3.981219 4.814157 33 H 4.137566 4.473235 3.609998 5.461309 5.725485 34 H 2.924513 4.163909 4.685071 4.205069 5.162251 35 H 4.573149 3.832826 4.106376 5.595513 4.991230 36 H 3.389136 2.998904 5.355534 4.175102 3.850428 37 H 4.567132 4.625706 4.322649 5.534441 5.580568 38 H 3.998045 2.878850 4.908503 5.047150 4.192689 39 H 3.350037 1.083006 6.583921 3.865787 2.146102 40 H 2.151686 3.865191 8.644960 1.082420 3.409506 41 H 3.838781 2.163384 8.899943 3.399324 1.083099 42 H 3.403206 4.637603 7.079750 4.051956 5.151350 43 H 7.569219 8.314963 2.211930 8.913812 9.571534 44 H 5.560415 4.719847 8.034844 6.055922 5.273246 45 H 9.259951 9.533222 2.740589 10.625853 10.873236 46 H 7.289246 6.552382 2.671270 8.554099 7.922541 47 H 11.249159 11.154623 4.655520 12.615058 12.532639 48 H 9.710414 8.759419 4.630188 10.945422 10.094107 21 22 23 24 25 21 C 0.000000 22 C 6.879726 0.000000 23 C 4.794249 8.841031 0.000000 24 C 7.831702 2.538568 9.780703 0.000000 25 C 2.090242 7.712175 5.337703 8.008315 0.000000 26 C 8.956356 3.033329 11.088181 1.400292 9.210078 27 C 7.899115 3.763338 9.717085 1.400087 7.713767 28 C 9.984894 4.413439 12.185819 2.421514 10.026725 29 C 9.045086 4.946593 10.946911 2.421522 8.666622 30 C 10.026039 5.209403 12.123477 2.794359 9.781414 31 C 11.257028 6.620917 13.394931 4.229802 10.860573 32 H 4.832043 4.222210 4.842541 5.693605 5.970141 33 H 3.240700 3.837322 6.111861 4.603690 3.883705 34 H 2.645462 4.506835 5.150955 5.941798 4.135717 35 H 6.340949 4.877893 5.741583 4.913142 6.511710 36 H 6.021089 5.792351 4.342324 6.410439 6.494740 37 H 6.910489 4.659010 5.957929 5.393328 7.551697 38 H 3.707474 5.653476 5.091711 5.580995 3.188966 39 H 4.605835 7.257927 3.369882 7.385673 4.197504 40 H 4.711241 8.512583 2.161110 9.970313 6.014908 41 H 5.593929 9.417496 2.143793 9.809654 5.321463 42 H 1.080347 6.925081 4.875335 8.200779 3.149628 43 H 7.618101 1.079845 9.810925 2.943215 8.516109 44 H 3.134324 8.550970 5.900638 8.600387 1.080344 45 H 9.173209 2.746519 11.342643 2.161853 9.651709 46 H 7.210108 4.023729 8.801609 2.145956 6.906244 47 H 10.885155 5.077514 13.182007 3.404453 10.989041 48 H 9.312436 5.884861 11.087674 3.404658 8.695733 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805044 6.145932 8.074117 7.524360 8.389760 33 H 5.744761 4.810726 6.817083 6.048029 6.948039 34 H 7.008052 6.345529 8.214040 7.654728 8.499845 35 H 6.208006 4.753251 7.158067 5.933553 7.041436 36 H 7.668581 6.415679 8.736024 7.653712 8.731076 37 H 6.494390 5.650586 7.607802 6.897211 7.785073 38 H 6.940088 5.166861 7.779497 6.241416 7.477364 39 H 8.778623 6.965431 9.658683 8.037775 9.330827 40 H 11.148112 10.201865 12.377766 11.529013 12.553624 41 H 11.191357 9.445579 12.119486 10.520478 11.815849 42 H 9.257235 8.434532 10.368286 9.638428 10.542365 43 H 2.931363 4.299552 4.260163 5.300615 5.284874 44 H 9.805624 8.155501 10.514864 8.989027 10.142733 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261790 3.316122 0.000000 34 H 9.863802 2.595875 1.778730 0.000000 35 H 8.290705 3.058536 4.274446 4.726639 0.000000 36 H 10.018343 2.494292 4.741465 4.533666 1.776111 37 H 9.103957 2.475914 4.896143 4.856741 1.774527 38 H 8.643494 4.034869 2.566635 3.477956 3.475486 39 H 10.481065 4.297688 4.508462 4.620042 3.511440 40 H 13.912683 4.513629 6.141317 4.679872 6.473326 41 H 12.961099 5.788888 6.573284 6.162815 5.544998 42 H 11.821793 4.754460 3.634868 2.541872 6.739233 43 H 6.625173 5.158062 4.668440 5.281213 5.936032 44 H 11.126487 6.907395 4.773585 5.187333 7.119396 45 H 4.584070 6.830939 6.002454 7.062427 6.641847 46 H 4.598855 5.583472 4.264809 5.810382 3.948676 47 H 2.674809 8.949360 7.732894 9.072847 8.159123 48 H 2.675666 8.055525 6.498082 8.157960 6.177739 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975372 4.812362 0.000000 39 H 3.135362 4.678224 2.401711 0.000000 40 H 4.986872 6.192077 6.023747 4.948128 0.000000 41 H 4.510857 6.278307 4.741084 2.495395 4.297308 42 H 6.247462 7.042226 4.523973 5.261185 4.306502 43 H 6.831428 5.626117 6.641807 8.315981 9.351589 44 H 7.182070 8.308154 3.713296 4.573596 6.813163 45 H 7.950684 6.658844 7.493778 9.290991 11.200005 46 H 5.620703 5.092343 4.207798 5.937769 9.433590 47 H 9.705370 8.495270 8.826158 10.719879 13.288441 48 H 7.922191 7.343337 6.295840 8.002685 11.857135 41 42 43 44 45 41 H 0.000000 42 H 6.049593 0.000000 43 H 10.460685 7.595460 0.000000 44 H 5.553258 4.165320 9.357846 0.000000 45 H 11.635333 9.351990 2.297316 10.328857 0.000000 46 H 8.421681 7.814592 4.764753 7.318314 4.294074 47 H 13.172887 11.222040 4.718017 11.487196 2.455936 48 H 10.455782 9.999548 6.316578 8.894884 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833378 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6008291787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5586902730 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2718 1973. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2609 2155. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000394 -0.000002937 -0.000001926 2 9 0.000000250 -0.000001892 -0.000000444 3 9 -0.000000281 0.000001537 0.000000149 4 8 -0.000000122 0.000001402 0.000000460 5 7 0.000000010 -0.000000770 0.000002596 6 7 0.000000205 -0.000000301 -0.000001282 7 7 0.000000125 0.000000356 0.000003169 8 7 0.000000371 -0.000000586 0.000004660 9 7 -0.000000276 0.000001698 -0.000000144 10 6 -0.000000067 0.000000074 0.000000109 11 6 -0.000000016 -0.000000253 -0.000001477 12 6 0.000000175 -0.000001117 0.000001127 13 6 -0.000000177 0.000000532 0.000000066 14 6 -0.000000163 0.000000904 -0.000002555 15 6 0.000000019 -0.000000996 -0.000001388 16 6 0.000000144 -0.000000505 -0.000000102 17 6 -0.000000239 0.000001906 0.000000412 18 6 0.000000225 -0.000001232 -0.000001331 19 6 0.000000036 -0.000000184 -0.000000077 20 6 -0.000000300 0.000002284 0.000000355 21 6 0.000000236 -0.000001288 0.000003301 22 6 0.000000381 -0.000002544 -0.000001759 23 6 -0.000000159 0.000001244 0.000000115 24 6 0.000000023 -0.000000624 -0.000001171 25 6 -0.000000314 0.000000331 0.000004540 26 6 0.000000124 -0.000001389 -0.000001507 27 6 -0.000000122 0.000000766 -0.000000504 28 6 0.000000083 -0.000000868 -0.000001093 29 6 -0.000000348 0.000001376 -0.000000306 30 6 -0.000000138 0.000000593 -0.000000652 31 6 0.000000020 0.000001236 -0.000000472 32 1 0.000000167 -0.000001154 -0.000001819 33 1 0.000000197 -0.000001185 0.000001313 34 1 0.000000301 -0.000002116 0.000000837 35 1 -0.000000270 0.000001781 -0.000002223 36 1 -0.000000220 0.000001424 -0.000002534 37 1 -0.000000120 0.000000576 -0.000003634 38 1 -0.000000195 0.000001482 0.000001526 39 1 -0.000000409 0.000002689 0.000000556 40 1 0.000000140 -0.000001024 -0.000000305 41 1 -0.000000493 0.000003364 0.000000592 42 1 0.000000392 -0.000002317 0.000002959 43 1 0.000000480 -0.000003517 -0.000001811 44 1 -0.000000127 0.000001256 0.000005277 45 1 0.000000350 -0.000002465 -0.000001981 46 1 -0.000000169 0.000001395 -0.000000270 47 1 0.000000222 -0.000001422 -0.000001511 48 1 -0.000000344 0.000002479 0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005277 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000073 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 71 DE= -2.50D-11 DEPred=-4.85D-12 R= 5.16D+00 Trust test= 5.16D+00 RLast= 3.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00123 0.00292 0.00361 0.00460 0.00642 Eigenvalues --- 0.00857 0.01022 0.01174 0.01478 0.01515 Eigenvalues --- 0.01771 0.01885 0.01960 0.02098 0.02100 Eigenvalues --- 0.02152 0.02162 0.02185 0.02197 0.02204 Eigenvalues --- 0.02212 0.02220 0.02226 0.02248 0.02259 Eigenvalues --- 0.02274 0.02283 0.02289 0.02328 0.02481 Eigenvalues --- 0.02517 0.02755 0.02769 0.02969 0.03915 Eigenvalues --- 0.04961 0.05116 0.05351 0.05491 0.05620 Eigenvalues --- 0.05694 0.05909 0.06357 0.06488 0.07031 Eigenvalues --- 0.07734 0.08217 0.08390 0.09309 0.12362 Eigenvalues --- 0.14486 0.15062 0.15224 0.15800 0.15978 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16009 Eigenvalues --- 0.16023 0.16037 0.16144 0.16345 0.17054 Eigenvalues --- 0.17623 0.19418 0.19857 0.21920 0.22062 Eigenvalues --- 0.22603 0.23131 0.23315 0.23754 0.24133 Eigenvalues --- 0.24228 0.24768 0.24858 0.24890 0.25028 Eigenvalues --- 0.25327 0.25893 0.25909 0.26533 0.27179 Eigenvalues --- 0.28667 0.28933 0.29694 0.30114 0.31964 Eigenvalues --- 0.32194 0.32805 0.33087 0.34509 0.34549 Eigenvalues --- 0.34623 0.34710 0.34872 0.35066 0.35166 Eigenvalues --- 0.35460 0.35486 0.35501 0.35545 0.35645 Eigenvalues --- 0.35713 0.35795 0.35981 0.36052 0.36165 Eigenvalues --- 0.36297 0.40085 0.41986 0.42227 0.42588 Eigenvalues --- 0.42961 0.43529 0.44581 0.45777 0.46181 Eigenvalues --- 0.46720 0.47013 0.47335 0.47785 0.47865 Eigenvalues --- 0.48395 0.48749 0.49544 0.50037 0.51752 Eigenvalues --- 0.52372 0.53555 0.54935 0.56460 0.60626 Eigenvalues --- 0.64344 0.65513 1.27731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.22515276D-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: 0.39560 0.60440 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 -0.00000 0.00000 -0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 0.00000 2.45059 R11 2.60602 0.00000 -0.00000 0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.098893D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758882 -1.708872 2.595364 2 9 0 -3.549897 -0.981861 1.771363 3 9 0 -6.992977 -0.952896 -1.393270 4 8 0 -0.814896 0.231200 -1.270369 5 7 0 -2.111729 2.017693 0.699436 6 7 0 1.553707 -1.055948 0.250849 7 7 0 -1.844007 2.724643 -0.423022 8 7 0 -3.651467 3.571099 0.627004 9 7 0 8.626135 1.001714 -1.667483 10 6 0 -1.512631 -0.224613 -0.138029 11 6 0 -0.879755 -1.584675 0.284820 12 6 0 -1.359976 0.815569 0.999489 13 6 0 -2.998399 -0.432616 -0.467550 14 6 0 -0.817421 -2.562688 -0.892881 15 6 0 0.487348 -1.413738 0.896254 16 6 0 -3.943221 -0.796310 0.490263 17 6 0 -3.470654 -0.255250 -1.767948 18 6 0 2.655983 -0.987363 1.076715 19 6 0 -5.286857 -0.977078 0.213083 20 6 0 -4.810290 -0.426556 -2.099268 21 6 0 -3.195484 2.528522 1.301678 22 6 0 2.413455 -1.305264 2.384417 23 6 0 -5.696582 -0.784503 -1.096944 24 6 0 3.950457 -0.574593 0.500784 25 6 0 -2.794230 3.643728 -0.420071 26 6 0 5.148902 -0.723954 1.209473 27 6 0 3.985171 -0.018200 -0.783531 28 6 0 6.353259 -0.318251 0.657516 29 6 0 5.184390 0.388978 -1.346567 30 6 0 6.374175 0.241652 -0.625172 31 6 0 7.619625 0.661809 -1.202079 32 1 0 -1.533293 -2.001977 1.055947 33 1 0 -0.304791 1.077920 1.097328 34 1 0 -1.724103 0.427690 1.949755 35 1 0 -0.155893 -2.177021 -1.669263 36 1 0 -1.812398 -2.713203 -1.318448 37 1 0 -0.436368 -3.529170 -0.554824 38 1 0 -1.006742 1.179333 -1.369373 39 1 0 -2.756418 0.018044 -2.534811 40 1 0 -5.984387 -1.255948 0.992387 41 1 0 -5.164704 -0.286470 -3.113108 42 1 0 -3.603689 2.118384 2.213985 43 1 0 3.097929 -1.312022 3.219590 44 1 0 -2.863473 4.390510 -1.197674 45 1 0 5.150324 -1.171913 2.196997 46 1 0 3.058059 0.092283 -1.333344 47 1 0 7.277069 -0.438544 1.211732 48 1 0 5.203463 0.821542 -2.340427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446695 0.000000 3 F 8.750544 4.676596 0.000000 4 O 4.602668 4.266601 6.291731 0.000000 5 N 5.071708 3.494951 6.085262 2.958625 0.000000 6 N 2.560235 5.325807 8.703997 3.095341 4.804572 7 N 5.961689 4.632878 6.401372 2.827423 1.353280 8 N 7.155677 4.695671 5.976096 4.775048 2.188404 9 N 9.349482 12.806873 15.743328 9.480742 11.042474 10 C 3.851523 2.893035 5.669234 1.405986 2.467428 11 C 2.835342 3.114940 6.370763 2.391699 3.829715 12 C 3.661854 2.936376 6.370516 2.406419 1.449229 13 C 5.012727 2.370349 4.133316 2.419268 2.855181 14 C 3.921936 4.130815 6.401509 2.819276 5.019023 15 C 1.745798 4.153514 7.836425 3.015944 4.309136 16 C 5.232016 1.352905 3.587928 3.733902 3.364035 17 C 6.248239 3.613997 3.610243 2.745409 3.619521 18 C 2.534929 6.244639 9.960144 4.363566 5.648343 19 C 6.539246 2.333515 2.343459 4.864052 4.391655 20 C 7.395916 4.108375 2.353634 4.133145 4.592312 21 C 5.938530 3.559355 5.814118 4.190503 1.340958 22 C 1.716103 6.003498 10.142783 5.112772 5.861611 23 C 7.494037 3.588090 1.340451 4.989247 4.891876 24 C 3.982462 7.618107 11.112575 5.147318 6.596174 25 C 7.097026 5.173925 6.301234 4.035606 2.088803 26 C 4.707763 8.720742 12.419820 6.529076 7.777758 27 C 4.968324 8.014572 11.034726 4.831134 6.596683 28 C 6.081623 9.987669 13.517786 7.443191 8.781481 29 C 6.286885 9.374885 12.251167 6.001844 7.750625 30 C 6.760763 10.282391 13.442384 7.217973 8.770374 31 C 8.192100 11.674812 14.702788 8.445782 10.007668 32 H 2.776649 2.370474 6.075146 3.303774 4.076694 33 H 3.337922 3.902274 7.420184 2.565761 2.075214 34 H 3.338700 2.313478 6.390843 3.351786 2.059529 35 H 4.386687 4.978512 6.951286 2.528425 5.199198 36 H 4.789372 3.945045 5.471991 3.109153 5.151974 37 H 3.829594 4.646934 7.094315 3.846515 5.928549 38 H 5.213280 4.582862 6.354682 0.972400 2.490745 39 H 6.454321 4.491387 4.493804 2.326748 3.856757 40 H 6.945959 2.570734 2.607768 5.835693 5.079373 41 H 8.348577 5.191265 2.597027 4.752315 5.400493 42 H 5.815957 3.132144 5.825146 4.845570 2.128366 43 H 2.453220 6.811751 11.101074 6.152355 6.676729 44 H 8.044317 6.176466 6.755964 4.637004 3.129602 45 H 4.442048 8.712699 12.664824 7.040967 8.071783 46 H 4.895419 7.379572 10.105411 3.875958 5.879295 47 H 6.783431 10.855026 14.514986 8.490541 9.718286 48 H 7.107695 9.837702 12.361185 6.141186 8.011465 6 7 8 9 10 6 N 0.000000 7 N 5.127517 0.000000 8 N 6.974590 2.255207 0.000000 9 N 7.611387 10.683681 12.751703 0.000000 10 C 3.200746 2.981466 4.423497 10.326553 0.000000 11 C 2.490471 4.472252 5.863573 10.043050 1.558557 12 C 3.542963 2.429482 3.603141 10.337785 1.548945 13 C 4.650410 3.361977 4.201700 11.773994 1.536019 14 C 3.033254 5.406525 6.925692 10.123523 2.553373 15 C 1.296797 4.929695 6.484665 8.868315 2.546306 16 C 5.508262 4.199750 4.379279 12.879343 2.574754 17 C 5.473652 3.651653 4.517680 12.162334 2.547829 18 C 1.379048 6.023131 7.795239 6.865112 4.408485 19 C 6.841123 5.095153 4.850953 14.178275 3.864487 20 C 6.813196 4.640980 4.975609 13.519020 3.842108 21 C 6.042143 2.199896 1.322903 12.284044 3.533342 22 C 2.313750 6.499834 7.978139 7.767717 4.790062 23 C 7.379492 5.254580 5.111336 14.444940 4.328791 24 C 2.457353 6.731582 8.659790 5.389628 5.511434 25 C 6.437519 1.321988 1.355175 11.788173 4.084863 26 C 3.735587 7.966093 9.809855 4.831765 6.814773 27 C 2.838816 6.452322 8.555169 4.833234 5.539414 28 C 4.872913 8.810331 10.734176 3.509115 7.906573 29 C 4.221541 7.463687 9.596523 3.510561 6.832800 30 C 5.068342 8.587469 10.637982 2.595271 7.915581 31 C 6.469702 9.717126 11.783337 1.159827 9.236669 32 H 3.327569 4.962341 5.977443 10.938610 2.141267 33 H 2.953631 2.718886 4.199689 9.349407 2.163695 34 H 3.978882 3.304609 3.917324 10.979132 2.197513 35 H 2.804705 5.331900 7.108641 9.339613 2.827952 36 H 4.066921 5.511166 6.830770 11.085369 2.770619 37 H 3.275108 6.411630 7.883363 10.192933 3.500308 38 H 3.765302 1.996139 4.086641 9.639125 1.934735 39 H 5.243142 3.552158 4.839669 11.457852 2.711172 40 H 7.577120 5.915339 5.373677 15.021295 4.726319 41 H 7.552837 5.227848 5.582040 13.926108 4.710898 42 H 6.366241 3.227667 2.152016 12.879493 3.923535 43 H 3.356132 7.347518 8.724719 7.732912 5.806318 44 H 7.160559 2.101074 2.149841 11.988151 4.924123 45 H 4.091038 8.424269 10.120898 5.633837 7.123531 46 H 2.468032 5.638108 7.807873 5.651741 4.735020 47 H 5.836211 9.791435 11.655559 3.490587 8.895305 48 H 4.853905 7.547520 9.735271 3.492850 7.144993 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909993 3.078113 0.000000 15 C 1.507329 2.897080 3.869495 2.494696 0.000000 16 C 3.169945 3.087171 1.393689 3.847572 4.491769 17 C 3.562863 3.641473 1.394819 3.623488 4.909771 18 C 3.672238 4.402778 5.887660 4.292492 2.217508 19 C 4.449367 4.387758 2.448824 4.869617 5.830852 20 C 4.740698 4.801025 2.438337 4.686302 6.165439 21 C 4.828560 2.528758 3.455047 6.032553 5.410086 22 C 3.915560 4.544749 6.179272 4.770781 2.436449 23 C 5.074580 5.075570 2.792875 5.197095 6.527615 24 C 4.939419 5.511983 7.017438 5.350466 3.585204 25 C 5.612333 3.474294 4.081731 6.530767 6.170853 26 C 6.159589 6.691764 8.323209 6.587704 4.722710 27 C 5.221372 5.696044 7.002987 5.436107 4.123586 28 C 7.352498 7.803620 9.419786 7.672019 5.972102 29 C 6.582598 6.965248 8.270776 6.703722 5.508379 30 C 7.535454 7.923761 9.398118 7.723667 6.301570 31 C 8.916110 9.246825 10.699520 9.037517 7.718825 32 H 1.093567 2.823436 2.632579 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180640 2.622265 34 H 2.744913 1.089057 2.864843 4.224336 3.064513 35 H 2.166401 4.186604 3.544983 1.090471 2.752860 36 H 2.171144 4.246146 2.707712 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223697 2.422520 2.716315 3.776984 3.753583 39 H 3.747118 3.882959 2.129605 3.621577 4.933986 40 H 5.163911 5.067190 3.424239 5.653260 6.474372 41 H 5.620679 5.709982 3.422457 5.386042 7.020784 42 H 4.985392 2.864712 3.750281 6.271231 5.563172 43 H 4.950675 5.415571 7.178689 5.814339 3.496194 44 H 6.468057 4.457379 4.879942 7.254391 7.021526 45 H 6.339452 6.911448 8.605118 6.862622 4.847036 46 H 4.575700 5.048196 6.140506 4.718286 3.721258 47 H 8.288943 8.730200 10.411786 8.629145 6.866647 48 H 7.048925 7.364360 8.505946 7.056872 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627966 6.794394 0.000000 19 C 1.383786 2.782825 7.989661 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503143 4.153036 6.830207 4.224703 4.786075 22 C 6.652382 7.277871 1.367467 8.007322 8.547400 23 C 2.365087 2.384347 8.633150 1.386048 1.385025 24 C 7.896799 7.766726 1.475716 9.250554 9.139632 25 C 4.675770 4.180472 7.306997 5.288282 4.842666 26 C 9.120812 9.131346 2.510309 10.486273 10.498653 27 C 8.067677 7.524267 2.483250 9.374603 8.902698 28 C 10.308929 10.119097 3.780646 11.667214 11.499409 29 C 9.385742 8.689211 3.762905 10.674532 10.056106 30 C 10.429297 9.923382 4.269876 11.754473 11.300961 31 C 11.776653 11.142509 5.705296 13.086860 12.509687 32 H 2.753432 3.844322 4.310442 3.981216 4.814150 33 H 4.137565 4.473236 3.609987 5.461309 5.725486 34 H 2.924514 4.163913 4.685054 4.205071 5.162255 35 H 4.573158 3.832830 4.106377 5.595523 4.991236 36 H 3.389148 2.998900 5.355536 4.175114 3.850427 37 H 4.567139 4.625702 4.322654 5.534446 5.580566 38 H 3.998040 2.878846 4.908510 5.047144 4.192685 39 H 3.350037 1.083006 6.583924 3.865787 2.146102 40 H 2.151686 3.865191 8.644956 1.082420 3.409506 41 H 3.838781 2.163384 8.899945 3.399324 1.083099 42 H 3.403225 4.637632 7.079728 4.051981 5.151384 43 H 7.569213 8.314962 2.211930 8.913804 9.571532 44 H 5.560404 4.719848 8.034847 6.055908 5.273243 45 H 9.259945 9.533223 2.740589 10.625847 10.873237 46 H 7.289244 6.552386 2.671270 8.554098 7.922547 47 H 11.249153 11.154625 4.655520 12.615053 12.532642 48 H 9.710411 8.759425 4.630188 10.945421 10.094114 21 22 23 24 25 21 C 0.000000 22 C 6.879712 0.000000 23 C 4.794268 8.841027 0.000000 24 C 7.831682 2.538568 9.780703 0.000000 25 C 2.090241 7.712176 5.337699 8.008309 0.000000 26 C 8.956332 3.033329 11.088180 1.400292 9.210071 27 C 7.899095 3.763338 9.717087 1.400087 7.713760 28 C 9.984867 4.413438 12.185819 2.421515 10.026716 29 C 9.045062 4.946593 10.946913 2.421522 8.666612 30 C 10.026011 5.209403 12.123478 2.794359 9.781403 31 C 11.256998 6.620916 13.394933 4.229802 10.860560 32 H 4.832048 4.222210 4.842536 5.693605 5.970140 33 H 3.240696 3.837320 6.111862 4.603673 3.883706 34 H 2.645461 4.506822 5.150958 5.941778 4.135717 35 H 6.340958 4.877892 5.741593 4.913145 6.511714 36 H 6.021102 5.792352 4.342330 6.410442 6.494740 37 H 6.910496 4.659011 5.957931 5.393336 7.551698 38 H 3.707481 5.653486 5.091706 5.581001 3.188970 39 H 4.605858 7.257929 3.369882 7.385678 4.197516 40 H 4.711247 8.512575 2.161110 9.970309 6.014895 41 H 5.593955 9.417495 2.143793 9.809658 5.321471 42 H 1.080347 6.925058 4.875367 8.200750 3.149627 43 H 7.618085 1.079845 9.810920 2.943215 8.516110 44 H 3.134324 8.550976 5.900628 8.600387 1.080344 45 H 9.173186 2.746518 11.342641 2.161853 9.651704 46 H 7.210091 4.023730 8.801612 2.145956 6.906238 47 H 10.885126 5.077513 13.182006 3.404453 10.989031 48 H 9.312412 5.884862 11.087678 3.404658 8.695722 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805045 6.145932 8.074118 7.524360 8.389760 33 H 5.744745 4.810704 6.817064 6.048005 6.948017 34 H 7.008031 6.345508 8.214018 7.654706 8.499822 35 H 6.208009 4.753256 7.158072 5.933558 7.041441 36 H 7.668585 6.415682 8.736028 7.653716 8.731081 37 H 6.494399 5.650595 7.607812 6.897221 7.785084 38 H 6.940094 5.166864 7.779502 6.241418 7.477367 39 H 8.778628 6.965437 9.658688 8.037782 9.330833 40 H 11.148106 10.201862 12.377760 11.529010 12.553619 41 H 11.191361 9.445586 12.119492 10.520487 11.815856 42 H 9.257201 8.434505 10.368250 9.638398 10.542329 43 H 2.931362 4.299552 4.260162 5.300615 5.284874 44 H 9.805624 8.155499 10.514861 8.989023 10.142728 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261766 3.316127 0.000000 34 H 9.863778 2.595878 1.778730 0.000000 35 H 8.290711 3.058536 4.274440 4.726637 0.000000 36 H 10.018348 2.494293 4.741463 4.533670 1.776111 37 H 9.103969 2.475913 4.896141 4.856740 1.774528 38 H 8.643496 4.034869 2.566638 3.477957 3.475485 39 H 10.481072 4.297681 4.508464 4.620046 3.511440 40 H 13.912678 4.513629 6.141317 4.679873 6.473338 41 H 12.961108 5.788880 6.573286 6.162820 5.545003 42 H 11.821754 4.754468 3.634861 2.541870 6.739245 43 H 6.625172 5.158062 4.668439 5.281200 5.936031 44 H 11.126481 6.907393 4.773587 5.187332 7.119400 45 H 4.584070 6.830939 6.002441 7.062408 6.641849 46 H 4.598855 5.583471 4.264787 5.810363 3.948680 47 H 2.674809 8.949361 7.732875 9.072825 8.159128 48 H 2.675666 8.055525 6.498057 8.157938 6.177745 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975364 4.812361 0.000000 39 H 3.135350 4.678216 2.401709 0.000000 40 H 4.986887 6.192085 6.023741 4.948128 0.000000 41 H 4.510852 6.278302 4.741080 2.495395 4.297308 42 H 6.247483 7.042236 4.523981 5.261213 4.306523 43 H 6.831428 5.626118 6.641818 8.315984 9.351580 44 H 7.182067 8.308154 3.713299 4.573604 6.813146 45 H 7.950688 6.658852 7.493785 9.290994 11.199998 46 H 5.620706 5.092351 4.207801 5.937776 9.433589 47 H 9.705375 8.495281 8.826163 10.719885 13.288435 48 H 7.922195 7.343348 6.295840 8.002693 11.857133 41 42 43 44 45 41 H 0.000000 42 H 6.049629 0.000000 43 H 10.460684 7.595433 0.000000 44 H 5.553260 4.165320 9.357853 0.000000 45 H 11.635335 9.351956 2.297315 10.328857 0.000000 46 H 8.421689 7.814571 4.764753 7.318313 4.294074 47 H 13.172892 11.222001 4.718016 11.487193 2.455936 48 H 10.455793 9.999519 6.316578 8.894879 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833377 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6010048713 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5588659832 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 100. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2778 2500. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000376 -0.000002832 -0.000001896 2 9 0.000000259 -0.000001933 -0.000000410 3 9 -0.000000324 0.000001532 0.000000117 4 8 -0.000000225 0.000001393 0.000000438 5 7 0.000000030 -0.000000660 0.000002662 6 7 -0.000000017 -0.000000350 -0.000001228 7 7 0.000000088 0.000000589 0.000003541 8 7 0.000000030 -0.000000753 0.000004425 9 7 -0.000000241 0.000001660 -0.000000207 10 6 -0.000000054 0.000000130 0.000000141 11 6 0.000000068 -0.000000314 -0.000001436 12 6 0.000000160 -0.000001036 0.000001115 13 6 -0.000000132 0.000000472 0.000000119 14 6 -0.000000175 0.000000954 -0.000002516 15 6 0.000000139 -0.000000969 -0.000001531 16 6 0.000000186 -0.000000489 -0.000000201 17 6 -0.000000266 0.000001963 0.000000381 18 6 0.000000215 -0.000001201 -0.000001346 19 6 -0.000000063 -0.000000237 -0.000000189 20 6 -0.000000334 0.000002302 0.000000371 21 6 0.000000291 -0.000001661 0.000003284 22 6 0.000000364 -0.000002604 -0.000001697 23 6 -0.000000035 0.000001204 0.000000248 24 6 0.000000050 -0.000000624 -0.000001168 25 6 0.000000088 0.000000498 0.000004363 26 6 0.000000215 -0.000001335 -0.000001502 27 6 -0.000000101 0.000000786 -0.000000546 28 6 0.000000092 -0.000000768 -0.000001375 29 6 -0.000000102 0.000001352 -0.000000212 30 6 -0.000000043 0.000000579 -0.000000663 31 6 -0.000000289 0.000001168 -0.000000284 32 1 0.000000167 -0.000001171 -0.000001811 33 1 0.000000172 -0.000001205 0.000001311 34 1 0.000000302 -0.000002115 0.000000824 35 1 -0.000000287 0.000001772 -0.000002220 36 1 -0.000000241 0.000001413 -0.000002550 37 1 -0.000000114 0.000000569 -0.000003648 38 1 -0.000000130 0.000001468 0.000001538 39 1 -0.000000396 0.000002760 0.000000574 40 1 0.000000172 -0.000001057 -0.000000312 41 1 -0.000000494 0.000003400 0.000000606 42 1 0.000000307 -0.000002389 0.000002933 43 1 0.000000502 -0.000003535 -0.000001794 44 1 -0.000000140 0.000001333 0.000005289 45 1 0.000000336 -0.000002467 -0.000001942 46 1 -0.000000211 0.000001400 -0.000000272 47 1 0.000000171 -0.000001433 -0.000001516 48 1 -0.000000364 0.000002443 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005289 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000099 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 72 DE= 2.36D-11 DEPred=-2.10D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00138 0.00234 0.00296 0.00508 0.00693 Eigenvalues --- 0.00894 0.01008 0.01193 0.01478 0.01501 Eigenvalues --- 0.01751 0.01859 0.01970 0.02094 0.02102 Eigenvalues --- 0.02154 0.02163 0.02182 0.02195 0.02208 Eigenvalues --- 0.02212 0.02217 0.02222 0.02248 0.02257 Eigenvalues --- 0.02271 0.02282 0.02291 0.02321 0.02491 Eigenvalues --- 0.02521 0.02749 0.02811 0.02989 0.03899 Eigenvalues --- 0.04935 0.05209 0.05361 0.05546 0.05620 Eigenvalues --- 0.05691 0.05934 0.06379 0.06491 0.06943 Eigenvalues --- 0.07760 0.08237 0.08415 0.09334 0.12473 Eigenvalues --- 0.14288 0.14900 0.15314 0.15874 0.15966 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16012 Eigenvalues --- 0.16024 0.16063 0.16140 0.16335 0.17036 Eigenvalues --- 0.17499 0.19451 0.20475 0.21946 0.22056 Eigenvalues --- 0.22754 0.22895 0.23285 0.23915 0.24065 Eigenvalues --- 0.24172 0.24716 0.24857 0.24990 0.25144 Eigenvalues --- 0.25501 0.25900 0.26006 0.26481 0.27535 Eigenvalues --- 0.28628 0.29140 0.29714 0.30984 0.32031 Eigenvalues --- 0.32543 0.32907 0.33346 0.34510 0.34553 Eigenvalues --- 0.34619 0.34706 0.34887 0.35050 0.35317 Eigenvalues --- 0.35484 0.35488 0.35504 0.35596 0.35650 Eigenvalues --- 0.35723 0.35797 0.35980 0.36053 0.36181 Eigenvalues --- 0.36437 0.40006 0.42032 0.42181 0.42593 Eigenvalues --- 0.43054 0.43542 0.44486 0.45854 0.46317 Eigenvalues --- 0.46708 0.47144 0.47354 0.47831 0.47901 Eigenvalues --- 0.48440 0.48571 0.49467 0.50050 0.51891 Eigenvalues --- 0.52397 0.53509 0.54969 0.56476 0.61108 Eigenvalues --- 0.64554 0.66131 1.27928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.09560182D-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: 0.38664 0.61336 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 -0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 -0.00000 0.00000 0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 0.00000 -0.00000 2.84844 R21 2.06654 0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 -0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 0.00000 2.61498 R30 2.62783 0.00000 -0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 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1.02184 D60 -3.12354 -0.00000 -0.00000 0.00000 0.00000 -3.12354 D61 1.05766 -0.00000 -0.00000 0.00000 0.00000 1.05766 D62 -1.03085 -0.00000 -0.00000 0.00000 0.00000 -1.03085 D63 1.93033 -0.00000 -0.00000 0.00001 0.00000 1.93033 D64 -1.21998 -0.00000 -0.00000 0.00000 -0.00000 -1.21998 D65 -2.17245 -0.00000 -0.00000 0.00001 0.00000 -2.17244 D66 0.96044 -0.00000 -0.00000 0.00000 -0.00000 0.96043 D67 -0.10457 -0.00000 -0.00000 0.00001 0.00000 -0.10456 D68 3.02832 -0.00000 -0.00000 0.00000 -0.00000 3.02832 D69 -0.00322 -0.00000 0.00000 -0.00000 -0.00000 -0.00322 D70 3.13198 0.00000 -0.00000 0.00000 -0.00000 3.13198 D71 -3.13983 -0.00000 0.00000 -0.00000 0.00000 -3.13983 D72 -0.00463 0.00000 0.00000 -0.00000 0.00000 -0.00463 D73 -3.13400 -0.00000 0.00000 -0.00000 0.00000 -3.13400 D74 0.01524 -0.00000 0.00000 0.00000 0.00000 0.01524 D75 0.00273 -0.00000 -0.00000 0.00000 -0.00000 0.00273 D76 -3.13122 -0.00000 -0.00000 0.00000 0.00000 -3.13122 D77 3.13833 0.00000 -0.00000 0.00000 -0.00000 3.13833 D78 -0.00162 0.00000 -0.00000 0.00000 -0.00000 -0.00162 D79 0.00299 -0.00000 -0.00000 0.00000 -0.00000 0.00299 D80 -3.13697 -0.00000 -0.00000 -0.00000 -0.00000 -3.13697 D81 0.00061 -0.00000 -0.00000 0.00000 0.00000 0.00061 D82 -3.14092 -0.00000 -0.00000 0.00000 0.00000 -3.14092 D83 3.13442 -0.00000 0.00000 -0.00000 -0.00000 3.13442 D84 -0.00711 0.00000 0.00000 -0.00000 -0.00000 -0.00711 D85 0.00341 0.00000 -0.00000 0.00000 0.00000 0.00341 D86 -3.12311 -0.00000 -0.00000 0.00000 0.00000 -3.12310 D87 3.13051 0.00000 0.00000 -0.00000 -0.00000 3.13051 D88 0.00399 0.00000 0.00000 0.00000 0.00000 0.00399 D89 -2.92815 0.00000 0.00000 0.00004 0.00004 -2.92811 D90 0.21514 0.00000 0.00000 0.00004 0.00004 0.21518 D91 0.22846 0.00000 0.00000 0.00004 0.00005 0.22850 D92 -2.91144 -0.00000 0.00000 0.00004 0.00004 -2.91139 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00069 0.00000 -0.00000 0.00000 -0.00000 0.00069 D95 -0.00150 0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D96 3.14063 0.00000 -0.00000 0.00000 0.00000 3.14063 D97 3.13973 0.00000 -0.00000 0.00000 0.00000 3.13973 D98 -0.00241 0.00000 0.00000 -0.00000 0.00000 -0.00241 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13912 0.00000 0.00000 -0.00000 -0.00000 3.13912 D101 -3.13027 -0.00000 -0.00000 0.00000 0.00000 -3.13027 D102 0.02489 -0.00000 -0.00000 0.00000 0.00000 0.02490 D103 0.00963 -0.00000 -0.00000 0.00000 0.00000 0.00963 D104 -3.11839 0.00000 0.00000 0.00000 0.00000 -3.11839 D105 3.13232 0.00000 0.00000 -0.00000 -0.00000 3.13232 D106 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00718 D107 -0.00762 0.00000 0.00000 -0.00000 -0.00000 -0.00762 D108 3.13607 -0.00000 0.00000 -0.00000 -0.00000 3.13607 D109 -0.00514 0.00000 0.00000 -0.00000 -0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D111 3.12309 -0.00000 -0.00000 -0.00000 -0.00000 3.12308 D112 -0.01174 -0.00000 -0.00000 -0.00000 -0.00000 -0.01174 D113 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D114 -3.13860 -0.00000 -0.00000 0.00000 0.00000 -3.13859 D115 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D116 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D117 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 -0.00000 0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 -0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 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=-1.617462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758886 -1.708861 2.595372 2 9 0 -3.549898 -0.981864 1.771366 3 9 0 -6.992975 -0.952906 -1.393271 4 8 0 -0.814895 0.231198 -1.270366 5 7 0 -2.111733 2.017697 0.699428 6 7 0 1.553707 -1.055944 0.250854 7 7 0 -1.844001 2.724645 -0.423029 8 7 0 -3.651475 3.571098 0.626976 9 7 0 8.626136 1.001711 -1.667486 10 6 0 -1.512632 -0.224613 -0.138025 11 6 0 -0.879755 -1.584672 0.284831 12 6 0 -1.359981 0.815575 0.999489 13 6 0 -2.998399 -0.432619 -0.467548 14 6 0 -0.817420 -2.562690 -0.892866 15 6 0 0.487349 -1.413731 0.896262 16 6 0 -3.943221 -0.796314 0.490265 17 6 0 -3.470653 -0.255253 -1.767947 18 6 0 2.655985 -0.987359 1.076718 19 6 0 -5.286856 -0.977085 0.213083 20 6 0 -4.810288 -0.426563 -2.099268 21 6 0 -3.195496 2.528524 1.301657 22 6 0 2.413459 -1.305255 2.384421 23 6 0 -5.696580 -0.784511 -1.096943 24 6 0 3.950459 -0.574591 0.500785 25 6 0 -2.794228 3.643727 -0.420091 26 6 0 5.148910 -0.724000 1.209453 27 6 0 3.985165 -0.018152 -0.783510 28 6 0 6.353267 -0.318298 0.657494 29 6 0 5.184384 0.389026 -1.346548 30 6 0 6.374176 0.241651 -0.625173 31 6 0 7.619626 0.661807 -1.202081 32 1 0 -1.533291 -2.001971 1.055960 33 1 0 -0.304797 1.077927 1.097332 34 1 0 -1.724113 0.427699 1.949756 35 1 0 -0.155894 -2.177026 -1.669251 36 1 0 -1.812398 -2.713208 -1.318432 37 1 0 -0.436366 -3.529170 -0.554806 38 1 0 -1.006737 1.179332 -1.369370 39 1 0 -2.756417 0.018041 -2.534808 40 1 0 -5.984387 -1.255956 0.992387 41 1 0 -5.164702 -0.286478 -3.113108 42 1 0 -3.603709 2.118388 2.213961 43 1 0 3.097935 -1.312009 3.219593 44 1 0 -2.863465 4.390507 -1.197696 45 1 0 5.150336 -1.171998 2.196959 46 1 0 3.058048 0.092367 -1.333308 47 1 0 7.277083 -0.438630 1.211693 48 1 0 5.203451 0.821626 -2.340391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446698 0.000000 3 F 8.750548 4.676596 0.000000 4 O 4.602667 4.266601 6.291731 0.000000 5 N 5.071714 3.494958 6.085261 2.958623 0.000000 6 N 2.560236 5.325808 8.703996 3.095339 4.804575 7 N 5.961689 4.632889 6.401382 2.827422 1.353280 8 N 7.155685 4.695680 5.976089 4.775042 2.188404 9 N 9.349480 12.806876 15.743327 9.480741 11.042478 10 C 3.851525 2.893035 5.669235 1.405986 2.467428 11 C 2.835342 3.114936 6.370763 2.391699 3.829715 12 C 3.661859 2.936378 6.370515 2.406420 1.449229 13 C 5.012730 2.370349 4.133316 2.419268 2.855181 14 C 3.921935 4.130808 6.401507 2.819277 5.019023 15 C 1.745798 4.153514 7.836426 3.015942 4.309137 16 C 5.232019 1.352905 3.587928 3.733902 3.364039 17 C 6.248242 3.613997 3.610243 2.745409 3.619517 18 C 2.534929 6.244642 9.960145 4.363564 5.648348 19 C 6.539250 2.333515 2.343459 4.864052 4.391658 20 C 7.395919 4.108375 2.353634 4.133145 4.592309 21 C 5.938541 3.559361 5.814107 4.190497 1.340958 22 C 1.716104 6.003503 10.142787 5.112771 5.861619 23 C 7.494041 3.588090 1.340451 4.989247 4.891876 24 C 3.982462 7.618110 11.112575 5.147317 6.596179 25 C 7.097030 5.173936 6.301238 4.035601 2.088803 26 C 4.707763 8.720751 12.419821 6.529079 7.777786 27 C 4.968321 8.014568 11.034724 4.831126 6.596662 28 C 6.081623 9.987678 13.517787 7.443194 8.781506 29 C 6.286883 9.374881 12.251165 6.001838 7.750607 30 C 6.760761 10.282394 13.442383 7.217972 8.770379 31 C 8.192098 11.674815 14.702787 8.445782 10.007673 32 H 2.776648 2.370470 6.075148 3.303774 4.076694 33 H 3.337923 3.902274 7.420183 2.565763 2.075214 34 H 3.338711 2.313478 6.390838 3.351786 2.059529 35 H 4.386686 4.978506 6.951282 2.528426 5.199197 36 H 4.789371 3.945035 5.471987 3.109156 5.151972 37 H 3.829592 4.646926 7.094313 3.846515 5.928549 38 H 5.213277 4.582865 6.354688 0.972400 2.490742 39 H 6.454323 4.491387 4.493804 2.326748 3.856751 40 H 6.945963 2.570733 2.607768 5.835693 5.079377 41 H 8.348581 5.191265 2.597027 4.752315 5.400488 42 H 5.815973 3.132147 5.825127 4.845565 2.128366 43 H 2.453221 6.811757 11.101079 6.152354 6.676736 44 H 8.044319 6.176478 6.755973 4.637000 3.129602 45 H 4.442048 8.712712 12.664824 7.040972 8.071827 46 H 4.895415 7.379561 10.105408 3.875942 5.879247 47 H 6.783432 10.855038 14.514988 8.490547 9.718323 48 H 7.107692 9.837695 12.361182 6.141177 8.011430 6 7 8 9 10 6 N 0.000000 7 N 5.127514 0.000000 8 N 6.974591 2.255207 0.000000 9 N 7.611387 10.683676 12.751707 0.000000 10 C 3.200746 2.981468 4.423494 10.326555 0.000000 11 C 2.490471 4.472253 5.863571 10.043051 1.558557 12 C 3.542967 2.429482 3.603141 10.337791 1.548945 13 C 4.650410 3.361983 4.201695 11.773995 1.536020 14 C 3.033253 5.406526 6.925687 10.123524 2.553372 15 C 1.296797 4.929693 6.484667 8.868315 2.546306 16 C 5.508262 4.199760 4.379280 12.879345 2.574753 17 C 5.473652 3.651656 4.517667 12.162334 2.547829 18 C 1.379047 6.023130 7.795246 6.865111 4.408486 19 C 6.841123 5.095164 4.850953 14.178276 3.864487 20 C 6.813195 4.640985 4.975595 13.519019 3.842108 21 C 6.042147 2.199896 1.322903 12.284053 3.533338 22 C 2.313750 6.499834 7.978149 7.767715 4.790064 23 C 7.379492 5.254588 5.111329 14.444940 4.328791 24 C 2.457353 6.731579 8.659796 5.389627 5.511436 25 C 6.437516 1.321988 1.355175 11.788170 4.084862 26 C 3.735583 7.966113 9.809889 4.831765 6.814780 27 C 2.838821 6.452291 8.555143 4.833233 5.539408 28 C 4.872910 8.810348 10.734207 3.509115 7.906579 29 C 4.221545 7.463659 9.596499 3.510561 6.832796 30 C 5.068342 8.587465 10.637987 2.595271 7.915583 31 C 6.469703 9.717122 11.783342 1.159827 9.236671 32 H 3.327569 4.962343 5.977443 10.938611 2.141268 33 H 2.953636 2.718884 4.199690 9.349416 2.163696 34 H 3.978891 3.304609 3.917324 10.979143 2.197513 35 H 2.804704 5.331900 7.108634 9.339615 2.827952 36 H 4.066921 5.511169 6.830763 11.085371 2.770619 37 H 3.275107 6.411630 7.883359 10.192933 3.500308 38 H 3.765297 1.996137 4.086635 9.639122 1.934735 39 H 5.243141 3.552157 4.839651 11.457851 2.711172 40 H 7.577119 5.915351 5.373681 15.021296 4.726319 41 H 7.552836 5.227851 5.582022 13.926107 4.710898 42 H 6.366249 3.227668 2.152016 12.879507 3.923530 43 H 3.356132 7.347517 8.724732 7.732907 5.806320 44 H 7.160554 2.101074 2.149841 11.988143 4.924122 45 H 4.091031 8.424305 10.120953 5.633838 7.123541 46 H 2.468041 5.638048 7.807816 5.651741 4.735007 47 H 5.836207 9.791465 11.655608 3.490587 8.895315 48 H 4.853911 7.547473 9.735224 3.492850 7.144985 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909994 3.078111 0.000000 15 C 1.507329 2.897082 3.869496 2.494696 0.000000 16 C 3.169943 3.087171 1.393689 3.847567 4.491770 17 C 3.562865 3.641471 1.394819 3.623489 4.909772 18 C 3.672237 4.402785 5.887661 4.292491 2.217508 19 C 4.449366 4.387757 2.448824 4.869612 5.830853 20 C 4.740700 4.801022 2.438337 4.686303 6.165441 21 C 4.828558 2.528758 3.455040 6.032548 5.410090 22 C 3.915560 4.544756 6.179275 4.770780 2.436449 23 C 5.074580 5.075569 2.792874 5.197092 6.527616 24 C 4.939419 5.511990 7.017439 5.350465 3.585203 25 C 5.612332 3.474294 4.081732 6.530765 6.170852 26 C 6.159584 6.691788 8.323213 6.587687 4.722707 27 C 5.221377 5.696031 7.002984 5.436125 4.123589 28 C 7.352495 7.803642 9.419790 7.672005 5.972099 29 C 6.582602 6.965238 8.270773 6.703738 5.508381 30 C 7.535454 7.923768 9.398119 7.723668 6.301570 31 C 8.916111 9.246831 10.699521 9.037518 7.718825 32 H 1.093567 2.823435 2.632581 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180641 2.622266 34 H 2.744914 1.089057 2.864840 4.224336 3.064519 35 H 2.166401 4.186605 3.544980 1.090471 2.752860 36 H 2.171144 4.246145 2.707709 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726524 38 H 3.223697 2.422518 2.716318 3.776986 3.753579 39 H 3.747121 3.882957 2.129605 3.621582 4.933987 40 H 5.163909 5.067190 3.424239 5.653254 6.474373 41 H 5.620682 5.709980 3.422457 5.386044 7.020785 42 H 4.985391 2.864713 3.750270 6.271225 5.563178 43 H 4.950676 5.415578 7.178692 5.814338 3.496194 44 H 6.468056 4.457379 4.879945 7.254389 7.021523 45 H 6.339442 6.911484 8.605124 6.862592 4.847030 46 H 4.575710 5.048163 6.140497 4.718323 3.721263 47 H 8.288937 8.730231 10.411792 8.629124 6.866644 48 H 7.048933 7.364338 8.505941 7.056898 6.141202 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627968 6.794395 0.000000 19 C 1.383786 2.782825 7.989662 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503141 4.153022 6.830217 4.224698 4.786061 22 C 6.652386 7.277874 1.367467 8.007326 8.547403 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896801 7.766726 1.475716 9.250555 9.139632 25 C 4.675778 4.180468 7.306998 5.288290 4.842664 26 C 9.120817 9.131347 2.510308 10.486278 10.498653 27 C 8.067673 7.524264 2.483249 9.374600 8.902696 28 C 10.308935 10.119098 3.780646 11.667218 11.499409 29 C 9.385739 8.689208 3.762904 10.674529 10.056104 30 C 10.429298 9.923382 4.269876 11.754474 11.300960 31 C 11.776654 11.142508 5.705295 13.086861 12.509686 32 H 2.753432 3.844326 4.310441 3.981217 4.814154 33 H 4.137565 4.473236 3.609994 5.461308 5.725486 34 H 2.924511 4.163909 4.685066 4.205067 5.162250 35 H 4.573153 3.832830 4.106376 5.595518 4.991234 36 H 3.389141 2.998902 5.355535 4.175107 3.850428 37 H 4.567134 4.625705 4.322652 5.534442 5.580567 38 H 3.998044 2.878850 4.908506 5.047149 4.192689 39 H 3.350037 1.083006 6.583923 3.865787 2.146103 40 H 2.151686 3.865191 8.644957 1.082420 3.409506 41 H 3.838781 2.163385 8.899945 3.399324 1.083099 42 H 3.403216 4.637614 7.079743 4.051968 5.151364 43 H 7.569218 8.314965 2.211929 8.913810 9.571535 44 H 5.560413 4.719846 8.034844 6.055920 5.273245 45 H 9.259953 9.533224 2.740587 10.625853 10.873236 46 H 7.289235 6.552381 2.671270 8.554092 7.922543 47 H 11.249161 11.154627 4.655519 12.615059 12.532643 48 H 9.710405 8.759421 4.630188 10.945417 10.094112 21 22 23 24 25 21 C 0.000000 22 C 6.879726 0.000000 23 C 4.794258 8.841030 0.000000 24 C 7.831692 2.538567 9.780704 0.000000 25 C 2.090241 7.712180 5.337703 8.008309 0.000000 26 C 8.956368 3.033331 11.088182 1.400292 9.210097 27 C 7.899074 3.763334 9.717084 1.400087 7.713728 28 C 9.984900 4.413439 12.185820 2.421514 10.026739 29 C 9.045045 4.946589 10.946911 2.421522 8.666582 30 C 10.026020 5.209400 12.123478 2.794358 9.781401 31 C 11.257007 6.620914 13.394933 4.229801 10.860557 32 H 4.832047 4.222210 4.842539 5.693605 5.970142 33 H 3.240698 3.837326 6.111861 4.603682 3.883706 34 H 2.645462 4.506836 5.150954 5.941790 4.135717 35 H 6.340953 4.877891 5.741589 4.913144 6.511711 36 H 6.021094 5.792350 4.342326 6.410441 6.494738 37 H 6.910493 4.659008 5.957929 5.393333 7.551696 38 H 3.707475 5.653483 5.091711 5.580996 3.188965 39 H 4.605842 7.257930 3.369882 7.385677 4.197506 40 H 4.711247 8.512579 2.161110 9.970310 6.014906 41 H 5.593939 9.417497 2.143793 9.809658 5.321465 42 H 1.080347 6.925078 4.875348 8.200766 3.149627 43 H 7.618101 1.079845 9.810924 2.943212 8.516114 44 H 3.134324 8.550976 5.900636 8.600383 1.080344 45 H 9.173241 2.746524 11.342642 2.161852 9.651749 46 H 7.210043 4.023724 8.801608 2.145956 6.906175 47 H 10.885174 5.077516 13.182009 3.404453 10.989070 48 H 9.312376 5.884856 11.087674 3.404658 8.695670 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805040 6.145936 8.074114 7.524364 8.389760 33 H 5.744774 4.810689 6.817090 6.047994 6.948025 34 H 7.008060 6.345501 8.214044 7.654700 8.499832 35 H 6.207992 4.753277 7.158058 5.933576 7.041442 36 H 7.668569 6.415700 8.736015 7.653731 8.731082 37 H 6.494374 5.650619 7.607792 6.897242 7.785084 38 H 6.940100 5.166845 7.779508 6.241401 7.477363 39 H 8.778628 6.965434 9.658688 8.037780 9.330832 40 H 11.148111 10.201859 12.377764 11.529008 12.553621 41 H 11.191360 9.445585 12.119491 10.520485 11.815855 42 H 9.257243 8.434491 10.368288 9.638387 10.542344 43 H 2.931367 4.299544 4.260164 5.300606 5.284869 44 H 9.805646 8.155462 10.514881 8.988987 10.142721 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391724 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261775 3.316124 0.000000 34 H 9.863789 2.595878 1.778730 0.000000 35 H 8.290713 3.058536 4.274444 4.726639 0.000000 36 H 10.018350 2.494292 4.741464 4.533667 1.776111 37 H 9.103970 2.475913 4.896143 4.856741 1.774528 38 H 8.643492 4.034869 2.566636 3.477956 3.475486 39 H 10.481071 4.297686 4.508463 4.620042 3.511443 40 H 13.912680 4.513628 6.141316 4.679870 6.473331 41 H 12.961107 5.788885 6.573285 6.162815 5.545002 42 H 11.821769 4.754467 3.634865 2.541872 6.739240 43 H 6.625167 5.158062 4.668444 5.281214 5.936030 44 H 11.126474 6.907394 4.773586 5.187332 7.119396 45 H 4.584071 6.830930 6.002484 7.062449 6.641818 46 H 4.598855 5.583479 4.264746 5.810337 3.948725 47 H 2.674809 8.949356 7.732911 9.072860 8.159105 48 H 2.675666 8.055532 6.498033 8.157922 6.177777 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975368 4.812362 0.000000 39 H 3.135357 4.678221 2.401712 0.000000 40 H 4.986878 6.192079 6.023746 4.948128 0.000000 41 H 4.510856 6.278305 4.741085 2.495395 4.297308 42 H 6.247472 7.042233 4.523975 5.261195 4.306514 43 H 6.831427 5.626115 6.641814 8.315985 9.351586 44 H 7.182066 8.308153 3.713294 4.573596 6.813160 45 H 7.950659 6.658808 7.493798 9.290993 11.200004 46 H 5.620740 5.092399 4.207763 5.937771 9.433581 47 H 9.705354 8.495249 8.826175 10.719885 13.288442 48 H 7.922222 7.343384 6.295814 8.002690 11.857128 41 42 43 44 45 41 H 0.000000 42 H 6.049606 0.000000 43 H 10.460687 7.595456 0.000000 44 H 5.553258 4.165320 9.357853 0.000000 45 H 11.635332 9.352018 2.297332 10.328899 0.000000 46 H 8.421688 7.814531 4.764742 7.318245 4.294074 47 H 13.172891 11.222055 4.718022 11.487229 2.455937 48 H 10.455792 9.999490 6.316567 8.894819 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479676 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833377 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6009009665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5587620680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 0.000000 -0.000001 Rot= 1.000000 0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2273 1744. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3450 3027. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000421 -0.000002799 -0.000001812 2 9 0.000000276 -0.000001900 -0.000000364 3 9 -0.000000219 0.000001559 0.000000157 4 8 -0.000000271 0.000001320 0.000000477 5 7 0.000000147 -0.000000696 0.000002685 6 7 -0.000000081 -0.000000214 -0.000001280 7 7 -0.000000124 0.000000395 0.000003268 8 7 0.000000132 -0.000000680 0.000004520 9 7 -0.000000240 0.000001690 -0.000000168 10 6 0.000000018 0.000000122 0.000000053 11 6 0.000000011 -0.000000255 -0.000001471 12 6 0.000000203 -0.000001141 0.000001208 13 6 -0.000000031 0.000000491 0.000000167 14 6 -0.000000149 0.000000961 -0.000002504 15 6 0.000000215 -0.000001095 -0.000001612 16 6 0.000000089 -0.000000509 -0.000000222 17 6 -0.000000289 0.000001906 0.000000333 18 6 0.000000221 -0.000001209 -0.000001338 19 6 -0.000000034 -0.000000201 -0.000000169 20 6 -0.000000303 0.000002297 0.000000382 21 6 0.000000186 -0.000001392 0.000003315 22 6 0.000000334 -0.000002707 -0.000001712 23 6 -0.000000173 0.000001194 0.000000201 24 6 0.000000053 -0.000000611 -0.000001156 25 6 0.000000054 0.000000532 0.000004469 26 6 0.000000170 -0.000001385 -0.000001493 27 6 -0.000000114 0.000000746 -0.000000502 28 6 0.000000119 -0.000000768 -0.000001286 29 6 -0.000000142 0.000001374 -0.000000310 30 6 -0.000000084 0.000000582 -0.000000616 31 6 -0.000000202 0.000001178 -0.000000360 32 1 0.000000128 -0.000001133 -0.000001814 33 1 0.000000194 -0.000001210 0.000001308 34 1 0.000000322 -0.000002111 0.000000837 35 1 -0.000000281 0.000001775 -0.000002227 36 1 -0.000000238 0.000001408 -0.000002553 37 1 -0.000000110 0.000000571 -0.000003643 38 1 -0.000000191 0.000001452 0.000001538 39 1 -0.000000375 0.000002751 0.000000541 40 1 0.000000157 -0.000001027 -0.000000324 41 1 -0.000000478 0.000003386 0.000000603 42 1 0.000000396 -0.000002396 0.000002941 43 1 0.000000479 -0.000003540 -0.000001782 44 1 -0.000000140 0.000001298 0.000005286 45 1 0.000000340 -0.000002412 -0.000001955 46 1 -0.000000217 0.000001368 -0.000000294 47 1 0.000000175 -0.000001390 -0.000001502 48 1 -0.000000353 0.000002426 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005286 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000030 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 73 DE= -9.55D-12 DEPred=-1.62D-11 R= 5.90D-01 Trust test= 5.90D-01 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00151 0.00287 0.00346 0.00440 0.00598 Eigenvalues --- 0.00860 0.01023 0.01196 0.01476 0.01511 Eigenvalues --- 0.01766 0.01863 0.01967 0.02081 0.02100 Eigenvalues --- 0.02152 0.02159 0.02172 0.02197 0.02208 Eigenvalues --- 0.02211 0.02217 0.02224 0.02249 0.02258 Eigenvalues --- 0.02270 0.02281 0.02290 0.02324 0.02476 Eigenvalues --- 0.02511 0.02709 0.02766 0.02984 0.03896 Eigenvalues --- 0.04960 0.05175 0.05312 0.05513 0.05619 Eigenvalues --- 0.05689 0.05909 0.06345 0.06477 0.06957 Eigenvalues --- 0.07792 0.08197 0.08339 0.09330 0.12394 Eigenvalues --- 0.14383 0.14835 0.15296 0.15942 0.15977 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16013 Eigenvalues --- 0.16023 0.16081 0.16141 0.16334 0.17066 Eigenvalues --- 0.17595 0.19407 0.19871 0.21990 0.22034 Eigenvalues --- 0.22742 0.23005 0.23317 0.24012 0.24071 Eigenvalues --- 0.24242 0.24722 0.24854 0.24998 0.25110 Eigenvalues --- 0.25496 0.25901 0.25928 0.26505 0.27388 Eigenvalues --- 0.28697 0.28968 0.29764 0.31014 0.32007 Eigenvalues --- 0.32540 0.32969 0.33172 0.34510 0.34553 Eigenvalues --- 0.34620 0.34710 0.34868 0.35067 0.35104 Eigenvalues --- 0.35481 0.35488 0.35508 0.35590 0.35645 Eigenvalues --- 0.35721 0.35770 0.35981 0.36049 0.36199 Eigenvalues --- 0.36339 0.40078 0.41993 0.42186 0.42599 Eigenvalues --- 0.43097 0.43519 0.44638 0.45980 0.46249 Eigenvalues --- 0.46719 0.47111 0.47470 0.47839 0.47879 Eigenvalues --- 0.48465 0.48769 0.49483 0.50110 0.51963 Eigenvalues --- 0.52315 0.53525 0.54903 0.56501 0.60901 Eigenvalues --- 0.64442 0.65693 1.28008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-2.00538564D-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= 1.50583500D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 -0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 -0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 -0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 0.00000 0.00000 0.00000 1.87569 A3 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 -0.00000 0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A15 1.94445 0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 -0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 -0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87472 0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A23 1.87827 -0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 -0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 0.00000 0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 -0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 0.00000 0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 -0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18366 0.00000 0.00000 0.00000 0.00000 2.18366 A39 2.08228 0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 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0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 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 0.000043 0.000004 NO Predicted change in Energy=-1.732142D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758882 -1.708870 2.595365 2 9 0 -3.549901 -0.981873 1.771358 3 9 0 -6.992972 -0.952901 -1.393286 4 8 0 -0.814895 0.231210 -1.270361 5 7 0 -2.111733 2.017693 0.699448 6 7 0 1.553707 -1.055945 0.250851 7 7 0 -1.844003 2.724651 -0.423003 8 7 0 -3.651473 3.571098 0.627014 9 7 0 8.626135 1.001696 -1.667499 10 6 0 -1.512632 -0.224609 -0.138024 11 6 0 -0.879755 -1.584672 0.284821 12 6 0 -1.359981 0.815568 0.999498 13 6 0 -2.998399 -0.432614 -0.467550 14 6 0 -0.817419 -2.562682 -0.892882 15 6 0 0.487348 -1.413735 0.896255 16 6 0 -3.943223 -0.796316 0.490258 17 6 0 -3.470651 -0.255241 -1.767949 18 6 0 2.655984 -0.987360 1.076716 19 6 0 -5.286857 -0.977087 0.213072 20 6 0 -4.810284 -0.426550 -2.099274 21 6 0 -3.195495 2.528516 1.301683 22 6 0 2.413455 -1.305263 2.384418 23 6 0 -5.696578 -0.784506 -1.096954 24 6 0 3.950458 -0.574592 0.500784 25 6 0 -2.794227 3.643736 -0.420054 26 6 0 5.148900 -0.723925 1.209483 27 6 0 3.985173 -0.018230 -0.783545 28 6 0 6.353257 -0.318226 0.657521 29 6 0 5.184392 0.388943 -1.346585 30 6 0 6.374175 0.241644 -0.625180 31 6 0 7.619624 0.661796 -1.202092 32 1 0 -1.533293 -2.001975 1.055947 33 1 0 -0.304797 1.077920 1.097342 34 1 0 -1.724111 0.427685 1.949762 35 1 0 -0.155894 -2.177011 -1.669265 36 1 0 -1.812396 -2.713200 -1.318448 37 1 0 -0.436361 -3.529163 -0.554828 38 1 0 -1.006739 1.179344 -1.369360 39 1 0 -2.756413 0.018059 -2.534808 40 1 0 -5.984388 -1.255963 0.992373 41 1 0 -5.164696 -0.286460 -3.113114 42 1 0 -3.603707 2.118369 2.213983 43 1 0 3.097929 -1.312024 3.219591 44 1 0 -2.863464 4.390524 -1.197651 45 1 0 5.150321 -1.171857 2.197018 46 1 0 3.058064 0.092232 -1.333366 47 1 0 7.277065 -0.438498 1.211745 48 1 0 5.203467 0.821483 -2.340455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446698 0.000000 3 F 8.750547 4.676596 0.000000 4 O 4.602665 4.266601 6.291730 0.000000 5 N 5.071706 3.494955 6.085266 2.958624 0.000000 6 N 2.560235 5.325809 8.703995 3.095340 4.804575 7 N 5.961683 4.632886 6.401385 2.827424 1.353280 8 N 7.155676 4.695677 5.976102 4.775045 2.188404 9 N 9.349484 12.806879 15.743321 9.480739 11.042486 10 C 3.851523 2.893036 5.669234 1.405985 2.467428 11 C 2.835343 3.114938 6.370761 2.391700 3.829715 12 C 3.661852 2.936378 6.370517 2.406419 1.449229 13 C 5.012728 2.370349 4.133316 2.419267 2.855182 14 C 3.921937 4.130810 6.401504 2.819278 5.019023 15 C 1.745798 4.153516 7.836425 3.015942 4.309136 16 C 5.232019 1.352905 3.587928 3.733901 3.364039 17 C 6.248240 3.613997 3.610243 2.745408 3.619521 18 C 2.534929 6.244643 9.960143 4.363564 5.648345 19 C 6.539250 2.333515 2.343459 4.864051 4.391660 20 C 7.395917 4.108375 2.353634 4.133144 4.592314 21 C 5.938532 3.559358 5.814117 4.190499 1.340958 22 C 1.716103 6.003503 10.142785 5.112769 5.861611 23 C 7.494040 3.588090 1.340450 4.989246 4.891880 24 C 3.982463 7.618111 11.112573 5.147316 6.596178 25 C 7.097022 5.173934 6.301247 4.035605 2.088803 26 C 4.707764 8.720744 12.419818 6.529070 7.777750 27 C 4.968325 8.014580 11.034721 4.831135 6.596705 28 C 6.081624 9.987672 13.517783 7.443186 8.781476 29 C 6.286886 9.374892 12.251161 6.001845 7.750647 30 C 6.760764 10.282397 13.442379 7.217970 8.770383 31 C 8.192101 11.674817 14.702782 8.445779 10.007678 32 H 2.776650 2.370471 6.075146 3.303774 4.076692 33 H 3.337916 3.902275 7.420186 2.565762 2.075214 34 H 3.338701 2.313480 6.390843 3.351786 2.059529 35 H 4.386689 4.978506 6.951277 2.528425 5.199196 36 H 4.789372 3.945037 5.471985 3.109160 5.151976 37 H 3.829594 4.646930 7.094314 3.846516 5.928549 38 H 5.213276 4.582864 6.354686 0.972400 2.490744 39 H 6.454322 4.491387 4.493804 2.326747 3.856755 40 H 6.945963 2.570733 2.607768 5.835693 5.079379 41 H 8.348578 5.191265 2.597027 4.752314 5.400493 42 H 5.815961 3.132142 5.825136 4.845565 2.128366 43 H 2.453219 6.811756 11.101076 6.152352 6.676729 44 H 8.044313 6.176476 6.755983 4.637004 3.129602 45 H 4.442049 8.712700 12.664825 7.040960 8.071764 46 H 4.895420 7.379581 10.105406 3.875964 5.879331 47 H 6.783432 10.855027 14.514984 8.490535 9.718274 48 H 7.107696 9.837711 12.361177 6.141189 8.011497 6 7 8 9 10 6 N 0.000000 7 N 5.127515 0.000000 8 N 6.974591 2.255206 0.000000 9 N 7.611386 10.683685 12.751716 0.000000 10 C 3.200746 2.981469 4.423496 10.326554 0.000000 11 C 2.490470 4.472254 5.863572 10.043047 1.558558 12 C 3.542966 2.429482 3.603141 10.337796 1.548945 13 C 4.650409 3.361984 4.201700 11.773993 1.536019 14 C 3.033252 5.406528 6.925691 10.123514 2.553373 15 C 1.296796 4.929693 6.484666 8.868314 2.546306 16 C 5.508262 4.199759 4.379283 12.879344 2.574754 17 C 5.473650 3.651660 4.517678 12.162327 2.547828 18 C 1.379048 6.023128 7.795241 6.865112 4.408485 19 C 6.841122 5.095164 4.850960 14.178274 3.864487 20 C 6.813193 4.640989 4.975608 13.519012 3.842107 21 C 6.042146 2.199896 1.322903 12.284061 3.533339 22 C 2.313749 6.499828 7.978140 7.767720 4.790062 23 C 7.379491 5.254592 5.111341 14.444935 4.328791 24 C 2.457353 6.731579 8.659794 5.389628 5.511435 25 C 6.437518 1.321987 1.355175 11.788178 4.084865 26 C 3.735589 7.966076 9.809845 4.831765 6.814770 27 C 2.838812 6.452339 8.555193 4.833234 5.539418 28 C 4.872914 8.810318 10.734169 3.509115 7.906571 29 C 4.221538 7.463704 9.596547 3.510562 6.832803 30 C 5.068341 8.587470 10.637992 2.595271 7.915582 31 C 6.469701 9.717129 11.783349 1.159827 9.236669 32 H 3.327569 4.962341 5.977442 10.938609 2.141267 33 H 2.953635 2.718884 4.199689 9.349422 2.163695 34 H 3.978888 3.304609 3.917325 10.979147 2.197513 35 H 2.804704 5.331901 7.108637 9.339605 2.827951 36 H 4.066921 5.511175 6.830771 11.085361 2.770622 37 H 3.275103 6.411632 7.883362 10.192917 3.500309 38 H 3.765299 1.996140 4.086638 9.639123 1.934735 39 H 5.243140 3.552162 4.839662 11.457843 2.711172 40 H 7.577119 5.915350 5.373685 15.021296 4.726319 41 H 7.552834 5.227857 5.582038 13.926096 4.710897 42 H 6.366245 3.227667 2.152016 12.879515 3.923530 43 H 3.356132 7.347512 8.724722 7.732917 5.806318 44 H 7.160557 2.101074 2.149842 11.988152 4.924125 45 H 4.091044 8.424242 10.120875 5.633836 7.123528 46 H 2.468024 5.638142 7.807912 5.651742 4.735028 47 H 5.836213 9.791414 11.655544 3.490587 8.895302 48 H 4.853901 7.547549 9.735308 3.492850 7.144998 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526252 2.528755 0.000000 14 C 1.532114 3.909993 3.078111 0.000000 15 C 1.507329 2.897081 3.869495 2.494696 0.000000 16 C 3.169943 3.087172 1.393688 3.847567 4.491770 17 C 3.562863 3.641473 1.394819 3.623488 4.909771 18 C 3.672238 4.402782 5.887660 4.292491 2.217508 19 C 4.449365 4.387760 2.448824 4.869612 5.830853 20 C 4.740698 4.801025 2.438337 4.686300 6.165439 21 C 4.828558 2.528758 3.455043 6.032550 5.410088 22 C 3.915560 4.544750 6.179272 4.770780 2.436449 23 C 5.074579 5.075572 2.792875 5.197090 6.527615 24 C 4.939419 5.511989 7.017438 5.350462 3.585204 25 C 5.612334 3.474294 4.081736 6.530770 6.170852 26 C 6.159591 6.691760 8.323207 6.587710 4.722712 27 C 5.221367 5.696063 7.002988 5.436090 4.123583 28 C 7.352500 7.803619 9.419784 7.672022 5.972103 29 C 6.582593 6.965266 8.270776 6.703706 5.508376 30 C 7.535452 7.923770 9.398117 7.723660 6.301569 31 C 8.916108 9.246835 10.699519 9.037509 7.718825 32 H 1.093567 2.823433 2.632579 2.150535 2.110573 33 H 2.842562 1.091703 3.462093 4.180640 2.622265 34 H 2.744912 1.089057 2.864842 4.224335 3.064516 35 H 2.166401 4.186603 3.544978 1.090471 2.752861 36 H 2.171145 4.246147 2.707712 1.092585 3.447078 37 H 2.163945 4.705921 4.019984 1.092507 2.726521 38 H 3.223697 2.422519 2.716317 3.776987 3.753580 39 H 3.747119 3.882958 2.129605 3.621580 4.933986 40 H 5.163909 5.067192 3.424239 5.653253 6.474373 41 H 5.620679 5.709982 3.422457 5.386041 7.020783 42 H 4.985388 2.864712 3.750271 6.271224 5.563174 43 H 4.950675 5.415572 7.178690 5.814338 3.496194 44 H 6.468059 4.457379 4.879950 7.254395 7.021524 45 H 6.339458 6.911436 8.605117 6.862637 4.847041 46 H 4.575692 5.048226 6.140508 4.718258 3.721253 47 H 8.288945 8.730194 10.411783 8.629153 6.866649 48 H 7.048918 7.364385 8.505947 7.056848 6.141194 16 17 18 19 20 16 C 0.000000 17 C 2.369722 0.000000 18 C 6.627968 6.794393 0.000000 19 C 1.383786 2.782824 7.989662 0.000000 20 C 2.755757 1.390590 8.133055 2.424285 0.000000 21 C 3.503143 4.153030 6.830213 4.224703 4.786070 22 C 6.652385 7.277871 1.367467 8.007325 8.547400 23 C 2.365087 2.384347 8.633150 1.386048 1.385025 24 C 7.896800 7.766723 1.475716 9.250554 9.139629 25 C 4.675780 4.180477 7.306994 5.288294 4.842675 26 C 9.120812 9.131342 2.510309 10.486274 10.498650 27 C 8.067679 7.524263 2.483249 9.374604 8.902693 28 C 10.308930 10.119092 3.780647 11.667213 11.499404 29 C 9.385744 8.689205 3.762905 10.674532 10.056099 30 C 10.429298 9.923377 4.269877 11.754473 11.300954 31 C 11.776653 11.142502 5.705297 13.086859 12.509679 32 H 2.753431 3.844324 4.310442 3.981215 4.814152 33 H 4.137566 4.473236 3.609990 5.461310 5.725487 34 H 2.924514 4.163912 4.685061 4.205072 5.162254 35 H 4.573151 3.832825 4.106378 5.595515 4.991229 36 H 3.389142 2.998904 5.355535 4.175107 3.850427 37 H 4.567137 4.625705 4.322649 5.534444 5.580566 38 H 3.998043 2.878849 4.908506 5.047147 4.192688 39 H 3.350037 1.083006 6.583921 3.865787 2.146102 40 H 2.151686 3.865191 8.644958 1.082420 3.409505 41 H 3.838781 2.163384 8.899942 3.399324 1.083099 42 H 3.403217 4.637620 7.079736 4.051973 5.151372 43 H 7.569216 8.314962 2.211930 8.913808 9.571532 44 H 5.560415 4.719857 8.034842 6.055924 5.273257 45 H 9.259946 9.533221 2.740590 10.625848 10.873236 46 H 7.289248 6.552382 2.671270 8.554099 7.922541 47 H 11.249152 11.154620 4.655520 12.615052 12.532637 48 H 9.710414 8.759418 4.630188 10.945421 10.094105 21 22 23 24 25 21 C 0.000000 22 C 6.879717 0.000000 23 C 4.794267 8.841028 0.000000 24 C 7.831690 2.538569 9.780702 0.000000 25 C 2.090242 7.712172 5.337712 8.008308 0.000000 26 C 8.956327 3.033328 11.088179 1.400292 9.210055 27 C 7.899120 3.763341 9.717084 1.400087 7.713779 28 C 9.984866 4.413439 12.185816 2.421515 10.026702 29 C 9.045088 4.946596 10.946909 2.421522 8.666631 30 C 10.026025 5.209405 12.123475 2.794359 9.781405 31 C 11.257013 6.620919 13.394928 4.229802 10.860564 32 H 4.832045 4.222211 4.842536 5.693606 5.970141 33 H 3.240698 3.837319 6.111863 4.603680 3.883705 34 H 2.645462 4.506827 5.150959 5.941787 4.135718 35 H 6.340953 4.877893 5.741584 4.913144 6.511714 36 H 6.021100 5.792351 4.342325 6.410439 6.494747 37 H 6.910494 4.659008 5.957930 5.393328 7.551700 38 H 3.707478 5.653481 5.091710 5.580997 3.188969 39 H 4.605850 7.257927 3.369882 7.385673 4.197517 40 H 4.711250 8.512579 2.161109 9.970310 6.014909 41 H 5.593949 9.417494 2.143793 9.809653 5.321478 42 H 1.080347 6.925067 4.875356 8.200762 3.149628 43 H 7.618091 1.079845 9.810922 2.943217 8.516107 44 H 3.134324 8.550969 5.900645 8.600383 1.080344 45 H 9.173169 2.746516 11.342641 2.161853 9.651675 46 H 7.210129 4.023733 8.801609 2.145956 6.906274 47 H 10.885117 5.077513 13.182004 3.404453 10.989009 48 H 9.312449 5.884865 11.087672 3.404658 8.695755 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805048 6.145929 8.074120 7.524357 8.389759 33 H 5.744739 4.810730 6.817062 6.048030 6.948028 34 H 7.008031 6.345529 8.214021 7.654726 8.499834 35 H 6.208018 4.753238 7.158076 5.933541 7.041435 36 H 7.668591 6.415668 8.736031 7.653701 8.731075 37 H 6.494405 5.650569 7.607813 6.897196 7.785072 38 H 6.940083 5.166870 7.779492 6.241423 7.477364 39 H 8.778623 6.965431 9.658682 8.037775 9.330826 40 H 11.148107 10.201864 12.377761 11.529011 12.553621 41 H 11.191357 9.445578 12.119485 10.520476 11.815847 42 H 9.257202 8.434533 10.368255 9.638426 10.542347 43 H 2.931361 4.299558 4.260164 5.300621 5.284878 44 H 9.805603 8.155515 10.514843 8.989038 10.142726 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156872 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261780 3.316123 0.000000 34 H 9.863792 2.595874 1.778730 0.000000 35 H 8.290703 3.058536 4.274442 4.726637 0.000000 36 H 10.018341 2.494292 4.741465 4.533668 1.776111 37 H 9.103955 2.475916 4.896140 4.856739 1.774527 38 H 8.643493 4.034868 2.566637 3.477957 3.475485 39 H 10.481063 4.297684 4.508463 4.620044 3.511438 40 H 13.912679 4.513627 6.141318 4.679874 6.473329 41 H 12.961097 5.788882 6.573286 6.162819 5.544996 42 H 11.821774 4.754461 3.634864 2.541871 6.739237 43 H 6.625177 5.158062 4.668438 5.281205 5.936032 44 H 11.126480 6.907395 4.773585 5.187333 7.119400 45 H 4.584070 6.830947 6.002424 7.062400 6.641867 46 H 4.598855 5.583464 4.264827 5.810392 3.948647 47 H 2.674809 8.949365 7.732867 9.072823 8.159137 48 H 2.675666 8.055519 6.498090 8.157964 6.177719 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975371 4.812362 0.000000 39 H 3.135360 4.678221 2.401710 0.000000 40 H 4.986878 6.192082 6.023744 4.948128 0.000000 41 H 4.510855 6.278304 4.741083 2.495395 4.297308 42 H 6.247474 7.042231 4.523976 5.261201 4.306517 43 H 6.831427 5.626114 6.641813 8.315982 9.351584 44 H 7.182077 8.308158 3.713299 4.573608 6.813163 45 H 7.950703 6.658871 7.493770 9.290992 11.200000 46 H 5.620681 5.092311 4.207818 5.937770 9.433591 47 H 9.705383 8.495289 8.826150 10.719878 13.288435 48 H 7.922173 7.343313 6.295851 8.002684 11.857134 41 42 43 44 45 41 H 0.000000 42 H 6.049616 0.000000 43 H 10.460684 7.595444 0.000000 44 H 5.553273 4.165321 9.357846 0.000000 45 H 11.635334 9.351946 2.297306 10.328824 0.000000 46 H 8.421680 7.814609 4.764760 7.318348 4.294074 47 H 13.172886 11.221999 4.718015 11.487165 2.455935 48 H 10.455780 9.999557 6.316586 8.894910 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833372 0.0627951 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6007550479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5586161692 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 -0.000001 0.000000 Rot= 1.000000 -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2445 879. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1992 882. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000303 -0.000002859 -0.000002096 2 9 0.000000203 -0.000001880 -0.000000537 3 9 -0.000000451 0.000001514 0.000000115 4 8 -0.000000061 0.000001334 0.000000334 5 7 -0.000000041 -0.000000697 0.000002648 6 7 0.000000226 -0.000000352 -0.000001241 7 7 0.000000277 0.000000515 0.000003163 8 7 0.000000126 -0.000000619 0.000004460 9 7 -0.000000305 0.000001700 -0.000000168 10 6 -0.000000082 0.000000014 0.000000340 11 6 0.000000058 -0.000000280 -0.000001429 12 6 0.000000152 -0.000001120 0.000001025 13 6 -0.000000156 0.000000521 -0.000000176 14 6 -0.000000196 0.000000911 -0.000002613 15 6 0.000000036 -0.000000962 -0.000001193 16 6 0.000000127 -0.000000575 0.000000195 17 6 -0.000000203 0.000001956 0.000000431 18 6 0.000000016 -0.000001231 -0.000001468 19 6 -0.000000056 -0.000000182 -0.000000186 20 6 -0.000000491 0.000002250 0.000000380 21 6 0.000000376 -0.000001463 0.000003259 22 6 0.000000465 -0.000002556 -0.000001615 23 6 0.000000211 0.000001306 0.000000169 24 6 0.000000106 -0.000000633 -0.000001141 25 6 -0.000000226 0.000000267 0.000004750 26 6 0.000000295 -0.000001333 -0.000001482 27 6 -0.000000121 0.000000825 -0.000000674 28 6 0.000000016 -0.000000860 -0.000001168 29 6 -0.000000220 0.000001348 -0.000000221 30 6 -0.000000105 0.000000628 -0.000000714 31 6 -0.000000128 0.000001160 -0.000000354 32 1 0.000000255 -0.000001201 -0.000001847 33 1 0.000000169 -0.000001161 0.000001324 34 1 0.000000275 -0.000002081 0.000000821 35 1 -0.000000284 0.000001756 -0.000002218 36 1 -0.000000246 0.000001436 -0.000002545 37 1 -0.000000142 0.000000588 -0.000003644 38 1 -0.000000166 0.000001538 0.000001562 39 1 -0.000000401 0.000002701 0.000000558 40 1 0.000000169 -0.000001045 -0.000000288 41 1 -0.000000485 0.000003386 0.000000590 42 1 0.000000310 -0.000002253 0.000002986 43 1 0.000000520 -0.000003523 -0.000001808 44 1 -0.000000132 0.000001255 0.000005291 45 1 0.000000342 -0.000002508 -0.000001964 46 1 -0.000000146 0.000001421 -0.000000272 47 1 0.000000202 -0.000001452 -0.000001495 48 1 -0.000000385 0.000002494 0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005291 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000065 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 74 DE= 9.09D-12 DEPred=-1.73D-11 R=-5.25D-01 Trust test=-5.25D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00140 0.00290 0.00355 0.00439 0.00600 Eigenvalues --- 0.00864 0.01016 0.01195 0.01486 0.01513 Eigenvalues --- 0.01766 0.01872 0.01957 0.02094 0.02100 Eigenvalues --- 0.02152 0.02163 0.02187 0.02197 0.02208 Eigenvalues --- 0.02211 0.02218 0.02223 0.02250 0.02257 Eigenvalues --- 0.02273 0.02281 0.02288 0.02324 0.02487 Eigenvalues --- 0.02518 0.02731 0.02768 0.02982 0.03910 Eigenvalues --- 0.04954 0.05164 0.05340 0.05537 0.05620 Eigenvalues --- 0.05692 0.05955 0.06357 0.06489 0.07006 Eigenvalues --- 0.07775 0.08238 0.08414 0.09323 0.12419 Eigenvalues --- 0.14438 0.15135 0.15283 0.15888 0.15981 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16013 Eigenvalues --- 0.16023 0.16062 0.16140 0.16332 0.17096 Eigenvalues --- 0.17571 0.19451 0.20605 0.21975 0.22121 Eigenvalues --- 0.22718 0.23079 0.23305 0.24032 0.24121 Eigenvalues --- 0.24212 0.24723 0.24856 0.24997 0.25113 Eigenvalues --- 0.25339 0.25906 0.25962 0.26519 0.27491 Eigenvalues --- 0.28694 0.29168 0.29804 0.30723 0.32091 Eigenvalues --- 0.32457 0.32868 0.33218 0.34511 0.34560 Eigenvalues --- 0.34621 0.34711 0.34881 0.35069 0.35237 Eigenvalues --- 0.35481 0.35489 0.35501 0.35571 0.35644 Eigenvalues --- 0.35720 0.35788 0.35988 0.36055 0.36233 Eigenvalues --- 0.36256 0.40066 0.42013 0.42204 0.42590 Eigenvalues --- 0.43195 0.43533 0.44610 0.45894 0.46304 Eigenvalues --- 0.46724 0.47125 0.47421 0.47821 0.47867 Eigenvalues --- 0.48388 0.48804 0.49511 0.50066 0.51946 Eigenvalues --- 0.52415 0.53551 0.54949 0.56525 0.60905 Eigenvalues --- 0.64464 0.65868 1.27919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-6.07833194D-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: 0.43100 0.56900 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 -0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 -0.00000 0.00000 0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 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0.00087 -0.00000 0.00000 0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.236058D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708871 2.595368 2 9 0 -3.549899 -0.981865 1.771364 3 9 0 -6.992976 -0.952899 -1.393273 4 8 0 -0.814895 0.231199 -1.270366 5 7 0 -2.111730 2.017694 0.699434 6 7 0 1.553707 -1.055946 0.250852 7 7 0 -1.844000 2.724644 -0.423023 8 7 0 -3.651469 3.571099 0.626991 9 7 0 8.626133 1.001715 -1.667487 10 6 0 -1.512632 -0.224614 -0.138026 11 6 0 -0.879755 -1.584674 0.284826 12 6 0 -1.359979 0.815571 0.999491 13 6 0 -2.998399 -0.432618 -0.467549 14 6 0 -0.817421 -2.562689 -0.892873 15 6 0 0.487348 -1.413736 0.896258 16 6 0 -3.943222 -0.796313 0.490263 17 6 0 -3.470653 -0.255250 -1.767947 18 6 0 2.655984 -0.987362 1.076717 19 6 0 -5.286857 -0.977082 0.213081 20 6 0 -4.810288 -0.426557 -2.099269 21 6 0 -3.195490 2.528523 1.301667 22 6 0 2.413458 -1.305264 2.384419 23 6 0 -5.696581 -0.784505 -1.096945 24 6 0 3.950457 -0.574592 0.500785 25 6 0 -2.794224 3.643729 -0.420079 26 6 0 5.148905 -0.723969 1.209466 27 6 0 3.985167 -0.018184 -0.783524 28 6 0 6.353261 -0.318266 0.657507 29 6 0 5.184386 0.388995 -1.346561 30 6 0 6.374174 0.241653 -0.625174 31 6 0 7.619623 0.661810 -1.202082 32 1 0 -1.533292 -2.001975 1.055954 33 1 0 -0.304794 1.077921 1.097333 34 1 0 -1.724110 0.427693 1.949757 35 1 0 -0.155895 -2.177024 -1.669257 36 1 0 -1.812399 -2.713206 -1.318439 37 1 0 -0.436367 -3.529171 -0.554815 38 1 0 -1.006737 1.179333 -1.369369 39 1 0 -2.756416 0.018045 -2.534809 40 1 0 -5.984388 -1.255952 0.992385 41 1 0 -5.164701 -0.286470 -3.113109 42 1 0 -3.603701 2.118384 2.213971 43 1 0 3.097932 -1.312022 3.219591 44 1 0 -2.863462 4.390511 -1.197681 45 1 0 5.150329 -1.171940 2.196983 46 1 0 3.058054 0.092311 -1.333331 47 1 0 7.277074 -0.438572 1.211716 48 1 0 5.203456 0.821572 -2.340415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446699 0.000000 3 F 8.750548 4.676596 0.000000 4 O 4.602668 4.266602 6.291731 0.000000 5 N 5.071713 3.494956 6.085262 2.958624 0.000000 6 N 2.560235 5.325808 8.703996 3.095339 4.804572 7 N 5.961690 4.632886 6.401380 2.827422 1.353280 8 N 7.155684 4.695678 5.976094 4.775044 2.188404 9 N 9.349482 12.806874 15.743324 9.480739 11.042473 10 C 3.851525 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114938 6.370763 2.391699 3.829715 12 C 3.661858 2.936378 6.370515 2.406420 1.449229 13 C 5.012729 2.370349 4.133316 2.419268 2.855181 14 C 3.921934 4.130811 6.401508 2.819276 5.019023 15 C 1.745798 4.153515 7.836426 3.015942 4.309137 16 C 5.232019 1.352905 3.587928 3.733902 3.364038 17 C 6.248241 3.613997 3.610243 2.745409 3.619519 18 C 2.534929 6.244642 9.960144 4.363564 5.648345 19 C 6.539250 2.333515 2.343459 4.864052 4.391657 20 C 7.395919 4.108375 2.353634 4.133145 4.592311 21 C 5.938539 3.559360 5.814112 4.190499 1.340958 22 C 1.716104 6.003502 10.142786 5.112771 5.861616 23 C 7.494041 3.588090 1.340451 4.989247 4.891877 24 C 3.982462 7.618109 11.112574 5.147316 6.596175 25 C 7.097029 5.173933 6.301239 4.035603 2.088803 26 C 4.707763 8.720746 12.419820 6.529075 7.777767 27 C 4.968323 8.014571 11.034723 4.831129 6.596674 28 C 6.081623 9.987673 13.517785 7.443190 8.781488 29 C 6.286884 9.374884 12.251163 6.001840 7.750617 30 C 6.760762 10.282393 13.442382 7.217970 8.770374 31 C 8.192099 11.674813 14.702785 8.445779 10.007668 32 H 2.776648 2.370472 6.075148 3.303774 4.076694 33 H 3.337923 3.902274 7.420184 2.565763 2.075214 34 H 3.338709 2.313479 6.390840 3.351786 2.059529 35 H 4.386686 4.978508 6.951282 2.528425 5.199197 36 H 4.789371 3.945039 5.471989 3.109156 5.151973 37 H 3.829591 4.646930 7.094315 3.846515 5.928549 38 H 5.213279 4.582864 6.354686 0.972400 2.490743 39 H 6.454323 4.491387 4.493804 2.326747 3.856753 40 H 6.945963 2.570733 2.607769 5.835693 5.079376 41 H 8.348580 5.191265 2.597027 4.752315 5.400490 42 H 5.815969 3.132146 5.825133 4.845567 2.128366 43 H 2.453221 6.811756 11.101078 6.152355 6.676734 44 H 8.044319 6.176476 6.755973 4.637002 3.129602 45 H 4.442048 8.712706 12.664825 7.040967 8.071798 46 H 4.895417 7.379568 10.105407 3.875950 5.879276 47 H 6.783432 10.855031 14.514986 8.490541 9.718297 48 H 7.107694 9.837699 12.361180 6.141180 8.011450 6 7 8 9 10 6 N 0.000000 7 N 5.127512 0.000000 8 N 6.974588 2.255207 0.000000 9 N 7.611387 10.683672 12.751700 0.000000 10 C 3.200745 2.981468 4.423495 10.326552 0.000000 11 C 2.490471 4.472253 5.863572 10.043050 1.558557 12 C 3.542964 2.429482 3.603141 10.337787 1.548945 13 C 4.650409 3.361982 4.201698 11.773993 1.536020 14 C 3.033254 5.406526 6.925690 10.123523 2.553372 15 C 1.296797 4.929694 6.484666 8.868314 2.546306 16 C 5.508262 4.199757 4.379281 12.879343 2.574754 17 C 5.473651 3.651656 4.517673 12.162330 2.547829 18 C 1.379048 6.023128 7.795241 6.865111 4.408485 19 C 6.841123 5.095161 4.850955 14.178274 3.864487 20 C 6.813195 4.640984 4.975601 13.519016 3.842108 21 C 6.042144 2.199896 1.322903 12.284046 3.533339 22 C 2.313750 6.499833 7.978145 7.767717 4.790063 23 C 7.379492 5.254587 5.111334 14.444937 4.328791 24 C 2.457353 6.731576 8.659790 5.389628 5.511434 25 C 6.437515 1.321988 1.355175 11.788164 4.084863 26 C 3.735585 7.966095 9.809865 4.831765 6.814775 27 C 2.838818 6.452306 8.555157 4.833233 5.539411 28 C 4.872912 8.810331 10.734185 3.509115 7.906574 29 C 4.221542 7.463671 9.596511 3.510561 6.832797 30 C 5.068342 8.587461 10.637981 2.595271 7.915581 31 C 6.469702 9.717118 11.783335 1.159827 9.236668 32 H 3.327569 4.962342 5.977444 10.938610 2.141268 33 H 2.953633 2.718884 4.199689 9.349411 2.163696 34 H 3.978887 3.304609 3.917324 10.979138 2.197513 35 H 2.804706 5.331899 7.108636 9.339614 2.827952 36 H 4.066922 5.511170 6.830767 11.085370 2.770619 37 H 3.275108 6.411630 7.883361 10.192932 3.500308 38 H 3.765297 1.996138 4.086637 9.639119 1.934735 39 H 5.243140 3.552158 4.839659 11.457847 2.711172 40 H 7.577119 5.915348 5.373681 15.021295 4.726319 41 H 7.552836 5.227851 5.582030 13.926103 4.710898 42 H 6.366244 3.227668 2.152016 12.879500 3.923532 43 H 3.356132 7.347517 8.724727 7.732911 5.806320 44 H 7.160553 2.101074 2.149841 11.988137 4.924123 45 H 4.091036 8.424277 10.120917 5.633837 7.123535 46 H 2.468034 5.638082 7.807850 5.651741 4.735014 47 H 5.836210 9.791440 11.655574 3.490587 8.895308 48 H 4.853907 7.547497 9.735250 3.492850 7.144988 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078112 0.000000 15 C 1.507329 2.897081 3.869496 2.494696 0.000000 16 C 3.169944 3.087171 1.393689 3.847569 4.491770 17 C 3.562864 3.641472 1.394819 3.623489 4.909772 18 C 3.672238 4.402782 5.887661 4.292492 2.217508 19 C 4.449366 4.387758 2.448824 4.869614 5.830853 20 C 4.740699 4.801023 2.438337 4.686303 6.165440 21 C 4.828559 2.528758 3.455043 6.032550 5.410089 22 C 3.915560 4.544753 6.179274 4.770780 2.436449 23 C 5.074580 5.075569 2.792874 5.197093 6.527616 24 C 4.939419 5.511986 7.017438 5.350465 3.585204 25 C 5.612333 3.474294 4.081733 6.530767 6.170852 26 C 6.159587 6.691773 8.323210 6.587698 4.722709 27 C 5.221373 5.696040 7.002985 5.436113 4.123587 28 C 7.352497 7.803628 9.419787 7.672015 5.972101 29 C 6.582599 6.965245 8.270773 6.703728 5.508379 30 C 7.535454 7.923764 9.398117 7.723668 6.301570 31 C 8.916110 9.246827 10.699519 9.037518 7.718825 32 H 1.093567 2.823435 2.632581 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180640 2.622265 34 H 2.744913 1.089057 2.864841 4.224336 3.064517 35 H 2.166401 4.186604 3.544980 1.090471 2.752860 36 H 2.171145 4.246145 2.707710 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726523 38 H 3.223697 2.422519 2.716317 3.776985 3.753580 39 H 3.747120 3.882957 2.129605 3.621580 4.933987 40 H 5.163910 5.067190 3.424239 5.653256 6.474373 41 H 5.620681 5.709981 3.422457 5.386043 7.020784 42 H 4.985391 2.864713 3.750274 6.271227 5.563176 43 H 4.950675 5.415576 7.178691 5.814338 3.496194 44 H 6.468057 4.457379 4.879946 7.254391 7.021524 45 H 6.339449 6.911461 8.605121 6.862612 4.847034 46 H 4.575703 5.048185 6.140501 4.718298 3.721259 47 H 8.288941 8.730211 10.411787 8.629138 6.866646 48 H 7.048927 7.364352 8.505942 7.056881 6.141199 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627967 6.794394 0.000000 19 C 1.383786 2.782825 7.989662 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503143 4.153027 6.830212 4.224701 4.786066 22 C 6.652385 7.277873 1.367467 8.007325 8.547402 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896800 7.766724 1.475716 9.250554 9.139631 25 C 4.675777 4.180472 7.306995 5.288289 4.842667 26 C 9.120814 9.131345 2.510309 10.486275 10.498652 27 C 8.067674 7.524264 2.483249 9.374601 8.902695 28 C 10.308931 10.119096 3.780646 11.667215 11.499407 29 C 9.385739 8.689207 3.762904 10.674530 10.056102 30 C 10.429297 9.923380 4.269876 11.754473 11.300958 31 C 11.776652 11.142505 5.705296 13.086859 12.509683 32 H 2.753432 3.844325 4.310442 3.981217 4.814153 33 H 4.137565 4.473236 3.609990 5.461308 5.725486 34 H 2.924512 4.163910 4.685062 4.205069 5.162252 35 H 4.573154 3.832829 4.106377 5.595519 4.991234 36 H 3.389143 2.998902 5.355536 4.175110 3.850428 37 H 4.567136 4.625704 4.322653 5.534445 5.580567 38 H 3.998043 2.878849 4.908506 5.047147 4.192688 39 H 3.350037 1.083006 6.583923 3.865787 2.146102 40 H 2.151686 3.865191 8.644957 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403219 4.637620 7.079737 4.051973 5.151370 43 H 7.569217 8.314964 2.211930 8.913809 9.571534 44 H 5.560412 4.719850 8.034842 6.055918 5.273247 45 H 9.259949 9.533223 2.740588 10.625850 10.873236 46 H 7.289239 6.552381 2.671270 8.554094 7.922543 47 H 11.249156 11.154624 4.655520 12.615056 12.532641 48 H 9.710407 8.759420 4.630188 10.945418 10.094109 21 22 23 24 25 21 C 0.000000 22 C 6.879721 0.000000 23 C 4.794262 8.841029 0.000000 24 C 7.831686 2.538568 9.780703 0.000000 25 C 2.090241 7.712178 5.337704 8.008305 0.000000 26 C 8.956346 3.033330 11.088180 1.400292 9.210075 27 C 7.899087 3.763337 9.717084 1.400087 7.713744 28 C 9.984879 4.413439 12.185818 2.421514 10.026718 29 C 9.045055 4.946592 10.946910 2.421522 8.666596 30 C 10.026014 5.209402 12.123476 2.794359 9.781396 31 C 11.257000 6.620916 13.394930 4.229802 10.860552 32 H 4.832048 4.222210 4.842538 5.693605 5.970142 33 H 3.240698 3.837324 6.111861 4.603676 3.883706 34 H 2.645462 4.506832 5.150955 5.941785 4.135717 35 H 6.340954 4.877892 5.741589 4.913146 6.511712 36 H 6.021098 5.792351 4.342328 6.410442 6.494741 37 H 6.910495 4.659009 5.957931 5.393334 7.551698 38 H 3.707477 5.653483 5.091709 5.580995 3.188967 39 H 4.605848 7.257929 3.369882 7.385675 4.197511 40 H 4.711248 8.512579 2.161110 9.970310 6.014905 41 H 5.593945 9.417496 2.143793 9.809656 5.321470 42 H 1.080347 6.925072 4.875354 8.200759 3.149627 43 H 7.618096 1.079845 9.810923 2.943214 8.516113 44 H 3.134324 8.550975 5.900636 8.600380 1.080344 45 H 9.173207 2.746520 11.342642 2.161853 9.651716 46 H 7.210073 4.023728 8.801608 2.145956 6.906211 47 H 10.885143 5.077514 13.182007 3.404453 10.989039 48 H 9.312397 5.884860 11.087673 3.404658 8.695697 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805044 6.145933 8.074117 7.524361 8.389760 33 H 5.744755 4.810700 6.817073 6.048003 6.948020 34 H 7.008044 6.345508 8.214030 7.654706 8.499828 35 H 6.208004 4.753263 7.158068 5.933564 7.041442 36 H 7.668580 6.415689 8.736024 7.653721 8.731082 37 H 6.494391 5.650602 7.607805 6.897228 7.785084 38 H 6.940092 5.166853 7.779499 6.241407 7.477360 39 H 8.778626 6.965433 9.658686 8.037778 9.330829 40 H 11.148109 10.201860 12.377762 11.529008 12.553620 41 H 11.191359 9.445583 12.119489 10.520482 11.815853 42 H 9.257220 8.434502 10.368267 9.638395 10.542337 43 H 2.931364 4.299550 4.260164 5.300613 5.284873 44 H 9.805625 8.155479 10.514860 8.989002 10.142717 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261770 3.316124 0.000000 34 H 9.863784 2.595877 1.778730 0.000000 35 H 8.290712 3.058536 4.274443 4.726638 0.000000 36 H 10.018349 2.494292 4.741464 4.533668 1.776111 37 H 9.103969 2.475914 4.896142 4.856741 1.774527 38 H 8.643489 4.034869 2.566637 3.477956 3.475485 39 H 10.481068 4.297684 4.508463 4.620043 3.511441 40 H 13.912678 4.513629 6.141316 4.679871 6.473333 41 H 12.961103 5.788883 6.573285 6.162816 5.545001 42 H 11.821762 4.754467 3.634864 2.541872 6.739241 43 H 6.625171 5.158062 4.668443 5.281210 5.936031 44 H 11.126469 6.907395 4.773586 5.187332 7.119397 45 H 4.584070 6.830937 6.002456 7.062426 6.641839 46 H 4.598855 5.583473 4.264774 5.810356 3.948695 47 H 2.674809 8.949360 7.732888 9.072840 8.159121 48 H 2.675666 8.055527 6.498049 8.157934 6.177756 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975367 4.812362 0.000000 39 H 3.135356 4.678220 2.401711 0.000000 40 H 4.986881 6.192082 6.023744 4.948128 0.000000 41 H 4.510855 6.278305 4.741083 2.495395 4.297308 42 H 6.247476 7.042234 4.523977 5.261201 4.306517 43 H 6.831427 5.626115 6.641816 8.315984 9.351585 44 H 7.182069 8.308154 3.713296 4.573602 6.813158 45 H 7.950678 6.658837 7.493786 9.290993 11.200002 46 H 5.620717 5.092367 4.207783 5.937771 9.433585 47 H 9.705368 8.495270 8.826162 10.719882 13.288438 48 H 7.922204 7.343360 6.295826 8.002687 11.857129 41 42 43 44 45 41 H 0.000000 42 H 6.049614 0.000000 43 H 10.460686 7.595450 0.000000 44 H 5.553262 4.165320 9.357852 0.000000 45 H 11.635334 9.351983 2.297321 10.328866 0.000000 46 H 8.421685 7.814557 4.764750 7.318283 4.294074 47 H 13.172889 11.222023 4.718019 11.487197 2.455936 48 H 10.455788 9.999509 6.316575 8.894849 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833375 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6009343995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5587955100 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1515 412. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1329 231. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000434 -0.000002856 -0.000001832 2 9 0.000000275 -0.000001904 -0.000000396 3 9 -0.000000244 0.000001546 0.000000152 4 8 -0.000000234 0.000001397 0.000000479 5 7 0.000000008 -0.000000655 0.000002687 6 7 -0.000000070 -0.000000300 -0.000001305 7 7 -0.000000020 0.000000426 0.000003403 8 7 0.000000044 -0.000000654 0.000004623 9 7 -0.000000390 0.000001624 -0.000000107 10 6 -0.000000040 0.000000156 0.000000055 11 6 -0.000000017 -0.000000300 -0.000001474 12 6 0.000000136 -0.000001089 0.000001173 13 6 -0.000000116 0.000000466 0.000000145 14 6 -0.000000160 0.000000947 -0.000002543 15 6 0.000000233 -0.000000974 -0.000001560 16 6 0.000000129 -0.000000479 -0.000000289 17 6 -0.000000208 0.000001915 0.000000445 18 6 0.000000125 -0.000001215 -0.000001397 19 6 0.000000039 -0.000000209 -0.000000104 20 6 -0.000000310 0.000002300 0.000000344 21 6 0.000000361 -0.000001568 0.000003326 22 6 0.000000344 -0.000002647 -0.000001598 23 6 -0.000000209 0.000001194 0.000000204 24 6 0.000000162 -0.000000602 -0.000001111 25 6 0.000000077 0.000000469 0.000004312 26 6 0.000000158 -0.000001352 -0.000001463 27 6 -0.000000167 0.000000726 -0.000000545 28 6 0.000000052 -0.000000847 -0.000001033 29 6 -0.000000316 0.000001354 -0.000000415 30 6 -0.000000263 0.000000523 -0.000000565 31 6 0.000000296 0.000001363 -0.000000587 32 1 0.000000159 -0.000001154 -0.000001814 33 1 0.000000178 -0.000001207 0.000001307 34 1 0.000000333 -0.000002096 0.000000815 35 1 -0.000000290 0.000001768 -0.000002211 36 1 -0.000000220 0.000001418 -0.000002541 37 1 -0.000000119 0.000000569 -0.000003639 38 1 -0.000000159 0.000001407 0.000001528 39 1 -0.000000396 0.000002744 0.000000553 40 1 0.000000145 -0.000001041 -0.000000322 41 1 -0.000000496 0.000003389 0.000000579 42 1 0.000000381 -0.000002347 0.000002906 43 1 0.000000485 -0.000003539 -0.000001814 44 1 -0.000000146 0.000001330 0.000005268 45 1 0.000000335 -0.000002381 -0.000001968 46 1 -0.000000197 0.000001331 -0.000000307 47 1 0.000000223 -0.000001350 -0.000001485 48 1 -0.000000327 0.000002402 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005268 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000079 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 75 DE= -4.55D-12 DEPred=-2.24D-11 R= 2.03D-01 Trust test= 2.03D-01 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00199 0.00294 0.00327 0.00520 0.00603 Eigenvalues --- 0.00893 0.01018 0.01214 0.01491 0.01532 Eigenvalues --- 0.01747 0.01857 0.01955 0.02088 0.02100 Eigenvalues --- 0.02153 0.02165 0.02181 0.02200 0.02207 Eigenvalues --- 0.02209 0.02216 0.02223 0.02249 0.02264 Eigenvalues --- 0.02272 0.02283 0.02295 0.02330 0.02488 Eigenvalues --- 0.02515 0.02716 0.02766 0.02971 0.03903 Eigenvalues --- 0.04961 0.05178 0.05337 0.05567 0.05619 Eigenvalues --- 0.05687 0.05885 0.06321 0.06474 0.06926 Eigenvalues --- 0.07797 0.08231 0.08339 0.09316 0.12414 Eigenvalues --- 0.14238 0.14742 0.15326 0.15905 0.15975 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16010 Eigenvalues --- 0.16024 0.16068 0.16142 0.16351 0.17070 Eigenvalues --- 0.17608 0.19391 0.19847 0.21969 0.22031 Eigenvalues --- 0.22747 0.22928 0.23291 0.23959 0.24080 Eigenvalues --- 0.24254 0.24706 0.24859 0.24990 0.25097 Eigenvalues --- 0.25344 0.25906 0.25954 0.26548 0.27539 Eigenvalues --- 0.28705 0.29098 0.29764 0.30807 0.32046 Eigenvalues --- 0.32556 0.32824 0.33287 0.34508 0.34543 Eigenvalues --- 0.34618 0.34703 0.34866 0.35041 0.35087 Eigenvalues --- 0.35477 0.35488 0.35497 0.35588 0.35642 Eigenvalues --- 0.35719 0.35795 0.35980 0.36050 0.36211 Eigenvalues --- 0.36368 0.40319 0.42006 0.42188 0.42606 Eigenvalues --- 0.43045 0.43512 0.44449 0.45869 0.46263 Eigenvalues --- 0.46715 0.47032 0.47446 0.47822 0.47850 Eigenvalues --- 0.48412 0.48748 0.49546 0.50057 0.51973 Eigenvalues --- 0.52346 0.53487 0.54897 0.56435 0.61105 Eigenvalues --- 0.64387 0.66129 1.28027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.50770491D-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: 0.34806 0.65194 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 -0.00000 0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 -0.00000 0.00000 0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 0.00000 2.60602 R12 2.49819 0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 -0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 0.00000 -0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 -0.00000 0.00000 2.94525 R17 2.92708 0.00000 0.00000 -0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 -0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 -0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 -0.00000 0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 0.00000 -0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -3.13860 D115 3.14063 0.00000 -0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 0.00000 -0.00000 0.00000 -0.00000 0.00088 D117 -0.00146 0.00000 0.00000 -0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 0.00000 -0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 -0.00000 0.00000 -0.00525 D121 0.00344 0.00000 -0.00000 0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 -0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.368766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708868 2.595366 2 9 0 -3.549900 -0.981875 1.771359 3 9 0 -6.992974 -0.952897 -1.393281 4 8 0 -0.814895 0.231207 -1.270361 5 7 0 -2.111734 2.017693 0.699444 6 7 0 1.553708 -1.055946 0.250851 7 7 0 -1.844002 2.724649 -0.423008 8 7 0 -3.651476 3.571095 0.627003 9 7 0 8.626136 1.001701 -1.667495 10 6 0 -1.512632 -0.224611 -0.138024 11 6 0 -0.879755 -1.584672 0.284824 12 6 0 -1.359982 0.815569 0.999497 13 6 0 -2.998399 -0.432616 -0.467550 14 6 0 -0.817420 -2.562684 -0.892879 15 6 0 0.487349 -1.413734 0.896256 16 6 0 -3.943222 -0.796317 0.490259 17 6 0 -3.470652 -0.255241 -1.767948 18 6 0 2.655985 -0.987360 1.076716 19 6 0 -5.286857 -0.977086 0.213075 20 6 0 -4.810286 -0.426549 -2.099272 21 6 0 -3.195498 2.528516 1.301676 22 6 0 2.413457 -1.305260 2.384418 23 6 0 -5.696579 -0.784504 -1.096951 24 6 0 3.950459 -0.574593 0.500783 25 6 0 -2.794228 3.643731 -0.420063 26 6 0 5.148902 -0.723939 1.209477 27 6 0 3.985173 -0.018217 -0.783539 28 6 0 6.353259 -0.318240 0.657517 29 6 0 5.184393 0.388958 -1.346579 30 6 0 6.374176 0.241646 -0.625179 31 6 0 7.619626 0.661799 -1.202089 32 1 0 -1.533291 -2.001976 1.055950 33 1 0 -0.304798 1.077921 1.097342 34 1 0 -1.724114 0.427687 1.949761 35 1 0 -0.155893 -2.177015 -1.669262 36 1 0 -1.812397 -2.713200 -1.318445 37 1 0 -0.436365 -3.529166 -0.554824 38 1 0 -1.006736 1.179341 -1.369359 39 1 0 -2.756414 0.018058 -2.534807 40 1 0 -5.984388 -1.255962 0.992376 41 1 0 -5.164698 -0.286457 -3.113111 42 1 0 -3.603711 2.118372 2.213977 43 1 0 3.097931 -1.312019 3.219591 44 1 0 -2.863465 4.390517 -1.197663 45 1 0 5.150324 -1.171884 2.197007 46 1 0 3.058063 0.092256 -1.333357 47 1 0 7.277069 -0.438522 1.211737 48 1 0 5.203466 0.821509 -2.340444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446698 0.000000 3 F 8.750549 4.676596 0.000000 4 O 4.602664 4.266602 6.291731 0.000000 5 N 5.071708 3.494958 6.085262 2.958624 0.000000 6 N 2.560235 5.325809 8.703997 3.095339 4.804576 7 N 5.961684 4.632889 6.401382 2.827423 1.353280 8 N 7.155679 4.695680 5.976091 4.775043 2.188404 9 N 9.349483 12.806879 15.743324 9.480740 11.042486 10 C 3.851522 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114937 6.370764 2.391699 3.829715 12 C 3.661854 2.936379 6.370515 2.406420 1.449229 13 C 5.012729 2.370349 4.133316 2.419268 2.855181 14 C 3.921937 4.130807 6.401507 2.819278 5.019023 15 C 1.745798 4.153515 7.836427 3.015941 4.309137 16 C 5.232019 1.352905 3.587928 3.733902 3.364039 17 C 6.248241 3.613997 3.610243 2.745409 3.619518 18 C 2.534929 6.244643 9.960145 4.363563 5.648347 19 C 6.539251 2.333515 2.343459 4.864052 4.391658 20 C 7.395919 4.108375 2.353634 4.133145 4.592310 21 C 5.938534 3.559361 5.814108 4.190498 1.340958 22 C 1.716103 6.003503 10.142787 5.112768 5.861613 23 C 7.494041 3.588090 1.340451 4.989247 4.891876 24 C 3.982463 7.618112 11.112575 5.147316 6.596180 25 C 7.097023 5.173936 6.301239 4.035603 2.088803 26 C 4.707763 8.720746 12.419820 6.529072 7.777758 27 C 4.968324 8.014579 11.034724 4.831134 6.596700 28 C 6.081624 9.987674 13.517785 7.443187 8.781483 29 C 6.286886 9.374891 12.251164 6.001845 7.750642 30 C 6.760763 10.282397 13.442382 7.217972 8.770385 31 C 8.192100 11.674818 14.702785 8.445781 10.007679 32 H 2.776649 2.370470 6.075150 3.303774 4.076693 33 H 3.337917 3.902275 7.420183 2.565763 2.075213 34 H 3.338705 2.313480 6.390840 3.351786 2.059529 35 H 4.386688 4.978505 6.951281 2.528426 5.199198 36 H 4.789372 3.945034 5.471987 3.109157 5.151973 37 H 3.829595 4.646926 7.094315 3.846516 5.928549 38 H 5.213273 4.582866 6.354688 0.972400 2.490743 39 H 6.454322 4.491387 4.493804 2.326748 3.856752 40 H 6.945964 2.570733 2.607769 5.835693 5.079377 41 H 8.348580 5.191265 2.597027 4.752315 5.400488 42 H 5.815966 3.132147 5.825128 4.845566 2.128366 43 H 2.453220 6.811757 11.101078 6.152351 6.676731 44 H 8.044313 6.176478 6.755974 4.637002 3.129602 45 H 4.442048 8.712702 12.664826 7.040962 8.071777 46 H 4.895420 7.379580 10.105409 3.875961 5.879318 47 H 6.783431 10.855029 14.514986 8.490537 9.718284 48 H 7.107696 9.837710 12.361181 6.141188 8.011487 6 7 8 9 10 6 N 0.000000 7 N 5.127516 0.000000 8 N 6.974593 2.255207 0.000000 9 N 7.611387 10.683683 12.751716 0.000000 10 C 3.200747 2.981469 4.423495 10.326555 0.000000 11 C 2.490471 4.472253 5.863571 10.043049 1.558557 12 C 3.542969 2.429482 3.603141 10.337797 1.548945 13 C 4.650410 3.361984 4.201697 11.773994 1.536020 14 C 3.033253 5.406527 6.925688 10.123518 2.553373 15 C 1.296797 4.929693 6.484666 8.868315 2.546306 16 C 5.508263 4.199760 4.379281 12.879346 2.574754 17 C 5.473652 3.651657 4.517669 12.162330 2.547829 18 C 1.379048 6.023128 7.795244 6.865112 4.408486 19 C 6.841123 5.095164 4.850954 14.178276 3.864487 20 C 6.813195 4.640985 4.975597 13.519015 3.842108 21 C 6.042148 2.199896 1.322903 12.284062 3.533338 22 C 2.313750 6.499828 7.978143 7.767719 4.790062 23 C 7.379493 5.254588 5.111331 14.444938 4.328791 24 C 2.457353 6.731580 8.659797 5.389628 5.511436 25 C 6.437518 1.321988 1.355175 11.788178 4.084863 26 C 3.735588 7.966083 9.809855 4.831766 6.814773 27 C 2.838815 6.452331 8.555186 4.833234 5.539418 28 C 4.872913 8.810324 10.734179 3.509116 7.906573 29 C 4.221540 7.463696 9.596541 3.510561 6.832804 30 C 5.068342 8.587470 10.637994 2.595271 7.915584 31 C 6.469702 9.717128 11.783350 1.159827 9.236671 32 H 3.327569 4.962342 5.977443 10.938610 2.141267 33 H 2.953638 2.718883 4.199689 9.349423 2.163696 34 H 3.978891 3.304609 3.917324 10.979149 2.197513 35 H 2.804704 5.331901 7.108636 9.339608 2.827952 36 H 4.066921 5.511171 6.830765 11.085365 2.770619 37 H 3.275106 6.411631 7.883360 10.192925 3.500308 38 H 3.765297 1.996139 4.086637 9.639122 1.934735 39 H 5.243141 3.552158 4.839654 11.457846 2.711172 40 H 7.577120 5.915350 5.373681 15.021297 4.726319 41 H 7.552836 5.227852 5.582025 13.926100 4.710898 42 H 6.366249 3.227668 2.152016 12.879516 3.923531 43 H 3.356132 7.347511 8.724725 7.732914 5.806318 44 H 7.160556 2.101074 2.149842 11.988151 4.924123 45 H 4.091041 8.424253 10.120892 5.633837 7.123530 46 H 2.468029 5.638126 7.807897 5.651741 4.735027 47 H 5.836212 9.791424 11.655558 3.490588 8.895305 48 H 4.853903 7.547537 9.735295 3.492850 7.144998 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078111 0.000000 15 C 1.507330 2.897082 3.869496 2.494696 0.000000 16 C 3.169944 3.087172 1.393689 3.847566 4.491770 17 C 3.562865 3.641471 1.394819 3.623490 4.909772 18 C 3.672238 4.402784 5.887661 4.292492 2.217508 19 C 4.449366 4.387758 2.448824 4.869612 5.830854 20 C 4.740700 4.801023 2.438337 4.686303 6.165441 21 C 4.828558 2.528758 3.455041 6.032548 5.410089 22 C 3.915560 4.544751 6.179273 4.770781 2.436449 23 C 5.074581 5.075569 2.792875 5.197092 6.527616 24 C 4.939419 5.511991 7.017439 5.350464 3.585204 25 C 5.612333 3.474294 4.081733 6.530767 6.170851 26 C 6.159590 6.691767 8.323209 6.587707 4.722711 27 C 5.221370 5.696060 7.002989 5.436098 4.123585 28 C 7.352499 7.803625 9.419786 7.672020 5.972102 29 C 6.582596 6.965264 8.270777 6.703714 5.508378 30 C 7.535453 7.923772 9.398119 7.723664 6.301570 31 C 8.916110 9.246837 10.699521 9.037513 7.718825 32 H 1.093567 2.823434 2.632581 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180641 2.622266 34 H 2.744913 1.089057 2.864841 4.224336 3.064518 35 H 2.166401 4.186605 3.544979 1.090471 2.752860 36 H 2.171144 4.246145 2.707709 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726524 38 H 3.223696 2.422518 2.716319 3.776987 3.753578 39 H 3.747121 3.882957 2.129605 3.621582 4.933987 40 H 5.163910 5.067191 3.424239 5.653253 6.474374 41 H 5.620682 5.709980 3.422457 5.386044 7.020785 42 H 4.985390 2.864713 3.750271 6.271225 5.563177 43 H 4.950675 5.415574 7.178691 5.814339 3.496194 44 H 6.468057 4.457379 4.879946 7.254391 7.021523 45 H 6.339455 6.911446 8.605119 6.862629 4.847038 46 H 4.575697 5.048218 6.140508 4.718272 3.721256 47 H 8.288944 8.730202 10.411785 8.629149 6.866648 48 H 7.048923 7.364380 8.505948 7.056860 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627968 6.794394 0.000000 19 C 1.383786 2.782825 7.989663 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503142 4.153024 6.830216 4.224699 4.786062 22 C 6.652386 7.277872 1.367467 8.007326 8.547401 23 C 2.365087 2.384347 8.633152 1.386048 1.385025 24 C 7.896801 7.766724 1.475716 9.250556 9.139631 25 C 4.675778 4.180470 7.306996 5.288290 4.842665 26 C 9.120814 9.131344 2.510309 10.486275 10.498652 27 C 8.067680 7.524265 2.483250 9.374605 8.902696 28 C 10.308931 10.119095 3.780646 11.667215 11.499407 29 C 9.385745 8.689208 3.762905 10.674533 10.056102 30 C 10.429299 9.923380 4.269877 11.754475 11.300957 31 C 11.776655 11.142505 5.705296 13.086861 12.509682 32 H 2.753432 3.844327 4.310442 3.981218 4.814155 33 H 4.137565 4.473235 3.609993 5.461309 5.725486 34 H 2.924512 4.163910 4.685065 4.205069 5.162251 35 H 4.573152 3.832829 4.106377 5.595517 4.991233 36 H 3.389140 2.998904 5.355536 4.175106 3.850429 37 H 4.567134 4.625705 4.322653 5.534442 5.580568 38 H 3.998044 2.878851 4.908503 5.047149 4.192690 39 H 3.350037 1.083006 6.583922 3.865787 2.146102 40 H 2.151686 3.865191 8.644958 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403217 4.637615 7.079741 4.051969 5.151365 43 H 7.569217 8.314963 2.211930 8.913809 9.571534 44 H 5.560414 4.719848 8.034842 6.055920 5.273246 45 H 9.259947 9.533222 2.740589 10.625850 10.873237 46 H 7.289248 6.552384 2.671270 8.554100 7.922544 47 H 11.249154 11.154623 4.655520 12.615055 12.532640 48 H 9.710414 8.759421 4.630188 10.945423 10.094109 21 22 23 24 25 21 C 0.000000 22 C 6.879720 0.000000 23 C 4.794259 8.841030 0.000000 24 C 7.831693 2.538568 9.780703 0.000000 25 C 2.090241 7.712174 5.337704 8.008310 0.000000 26 C 8.956337 3.033328 11.088180 1.400292 9.210064 27 C 7.899114 3.763340 9.717086 1.400087 7.713771 28 C 9.984875 4.413439 12.185818 2.421515 10.026711 29 C 9.045083 4.946594 10.946912 2.421522 8.666624 30 C 10.026027 5.209404 12.123477 2.794359 9.781406 31 C 11.257015 6.620918 13.394931 4.229802 10.860564 32 H 4.832046 4.222210 4.842540 5.693605 5.970141 33 H 3.240698 3.837321 6.111861 4.603683 3.883705 34 H 2.645462 4.506831 5.150955 5.941791 4.135717 35 H 6.340953 4.877893 5.741588 4.913144 6.511713 36 H 6.021095 5.792352 4.342326 6.410440 6.494741 37 H 6.910493 4.659011 5.957930 5.393332 7.551698 38 H 3.707476 5.653478 5.091711 5.580994 3.188967 39 H 4.605844 7.257928 3.369882 7.385675 4.197509 40 H 4.711247 8.512580 2.161110 9.970311 6.014906 41 H 5.593940 9.417496 2.143793 9.809656 5.321467 42 H 1.080347 6.925072 4.875350 8.200767 3.149627 43 H 7.618094 1.079845 9.810924 2.943215 8.516108 44 H 3.134324 8.550970 5.900637 8.600383 1.080344 45 H 9.173185 2.746516 11.342642 2.161853 9.651690 46 H 7.210117 4.023732 8.801611 2.145956 6.906258 47 H 10.885130 5.077513 13.182006 3.404453 10.989021 48 H 9.312438 5.884863 11.087675 3.404658 8.695741 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805046 6.145931 8.074119 7.524359 8.389760 33 H 5.744747 4.810726 6.817070 6.048027 6.948031 34 H 7.008039 6.345527 8.214028 7.654725 8.499837 35 H 6.208013 4.753246 7.158073 5.933549 7.041438 36 H 7.668588 6.415675 8.736030 7.653708 8.731078 37 H 6.494402 5.650582 7.607813 6.897209 7.785078 38 H 6.940083 5.166864 7.779493 6.241418 7.477362 39 H 8.778625 6.965433 9.658684 8.037777 9.330829 40 H 11.148109 10.201865 12.377762 11.529013 12.553622 41 H 11.191359 9.445581 12.119488 10.520480 11.815851 42 H 9.257213 8.434529 10.368264 9.638423 10.542350 43 H 2.931361 4.299555 4.260163 5.300618 5.284876 44 H 9.805612 8.155506 10.514851 8.989030 10.142726 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261782 3.316123 0.000000 34 H 9.863794 2.595876 1.778730 0.000000 35 H 8.290707 3.058536 4.274444 4.726639 0.000000 36 H 10.018344 2.494292 4.741464 4.533667 1.776111 37 H 9.103962 2.475914 4.896142 4.856740 1.774527 38 H 8.643492 4.034869 2.566635 3.477956 3.475486 39 H 10.481067 4.297686 4.508463 4.620042 3.511442 40 H 13.912681 4.513629 6.141316 4.679871 6.473330 41 H 12.961101 5.788886 6.573284 6.162816 5.545001 42 H 11.821777 4.754465 3.634865 2.541872 6.739239 43 H 6.625174 5.158062 4.668439 5.281209 5.936032 44 H 11.126480 6.907394 4.773585 5.187332 7.119398 45 H 4.584070 6.830942 6.002436 7.062411 6.641857 46 H 4.598855 5.583469 4.264817 5.810386 3.948663 47 H 2.674809 8.949362 7.732877 9.072832 8.159132 48 H 2.675666 8.055523 6.498083 8.157960 6.177732 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975370 4.812363 0.000000 39 H 3.135359 4.678222 2.401712 0.000000 40 H 4.986877 6.192079 6.023746 4.948128 0.000000 41 H 4.510857 6.278307 4.741085 2.495395 4.297308 42 H 6.247472 7.042232 4.523976 5.261197 4.306514 43 H 6.831428 5.626117 6.641810 8.315983 9.351585 44 H 7.182070 8.308155 3.713297 4.573599 6.813160 45 H 7.950695 6.658862 7.493772 9.290992 11.200001 46 H 5.620693 5.092331 4.207807 5.937772 9.433591 47 H 9.705378 8.495285 8.826152 10.719880 13.288437 48 H 7.922183 7.343331 6.295844 8.002687 11.857135 41 42 43 44 45 41 H 0.000000 42 H 6.049608 0.000000 43 H 10.460686 7.595449 0.000000 44 H 5.553260 4.165320 9.357847 0.000000 45 H 11.635335 9.351963 2.297310 10.328838 0.000000 46 H 8.421684 7.814599 4.764757 7.318330 4.294074 47 H 13.172889 11.222012 4.718015 11.487178 2.455936 48 H 10.455785 9.999549 6.316582 8.894894 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833375 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6007793504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5586404631 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1515 412. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2661 3. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000351 -0.000002782 -0.000001867 2 9 0.000000271 -0.000001898 -0.000000404 3 9 -0.000000226 0.000001551 0.000000166 4 8 -0.000000198 0.000001301 0.000000456 5 7 0.000000229 -0.000000773 0.000002585 6 7 0.000000100 -0.000000260 -0.000001243 7 7 -0.000000152 0.000000397 0.000003286 8 7 0.000000136 -0.000000675 0.000004403 9 7 -0.000000222 0.000001697 -0.000000178 10 6 -0.000000001 0.000000142 0.000000140 11 6 0.000000080 -0.000000353 -0.000001471 12 6 0.000000167 -0.000001071 0.000001197 13 6 -0.000000029 0.000000522 0.000000069 14 6 -0.000000163 0.000000954 -0.000002523 15 6 0.000000052 -0.000001075 -0.000001481 16 6 0.000000059 -0.000000527 -0.000000058 17 6 -0.000000320 0.000001918 0.000000309 18 6 0.000000244 -0.000001193 -0.000001367 19 6 -0.000000014 -0.000000197 -0.000000163 20 6 -0.000000332 0.000002278 0.000000417 21 6 0.000000205 -0.000001353 0.000003330 22 6 0.000000384 -0.000002641 -0.000001788 23 6 -0.000000123 0.000001224 0.000000125 24 6 0.000000007 -0.000000607 -0.000001162 25 6 0.000000029 0.000000521 0.000004572 26 6 0.000000135 -0.000001398 -0.000001524 27 6 -0.000000095 0.000000774 -0.000000471 28 6 0.000000131 -0.000000814 -0.000001253 29 6 -0.000000244 0.000001388 -0.000000280 30 6 -0.000000093 0.000000583 -0.000000630 31 6 -0.000000198 0.000001180 -0.000000365 32 1 0.000000146 -0.000001149 -0.000001818 33 1 0.000000201 -0.000001220 0.000001310 34 1 0.000000307 -0.000002116 0.000000838 35 1 -0.000000272 0.000001778 -0.000002236 36 1 -0.000000241 0.000001413 -0.000002551 37 1 -0.000000117 0.000000579 -0.000003642 38 1 -0.000000219 0.000001500 0.000001526 39 1 -0.000000377 0.000002741 0.000000548 40 1 0.000000152 -0.000001030 -0.000000317 41 1 -0.000000473 0.000003379 0.000000612 42 1 0.000000364 -0.000002397 0.000002988 43 1 0.000000496 -0.000003538 -0.000001792 44 1 -0.000000143 0.000001283 0.000005286 45 1 0.000000347 -0.000002472 -0.000001969 46 1 -0.000000190 0.000001400 -0.000000274 47 1 0.000000193 -0.000001425 -0.000001520 48 1 -0.000000345 0.000002466 0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005286 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000036 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 76 DE= 1.64D-11 DEPred=-3.37D-11 R=-4.86D-01 Trust test=-4.86D-01 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00146 0.00290 0.00358 0.00421 0.00598 Eigenvalues --- 0.00858 0.01024 0.01174 0.01486 0.01519 Eigenvalues --- 0.01759 0.01865 0.01953 0.02094 0.02100 Eigenvalues --- 0.02152 0.02162 0.02178 0.02197 0.02208 Eigenvalues --- 0.02211 0.02216 0.02223 0.02250 0.02261 Eigenvalues --- 0.02272 0.02282 0.02291 0.02323 0.02479 Eigenvalues --- 0.02514 0.02715 0.02789 0.03030 0.03907 Eigenvalues --- 0.04959 0.05176 0.05323 0.05520 0.05620 Eigenvalues --- 0.05691 0.05954 0.06354 0.06475 0.06983 Eigenvalues --- 0.07785 0.08254 0.08394 0.09329 0.12413 Eigenvalues --- 0.14451 0.15047 0.15259 0.15919 0.15991 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16015 Eigenvalues --- 0.16022 0.16074 0.16140 0.16309 0.17103 Eigenvalues --- 0.17599 0.19449 0.20557 0.21977 0.22070 Eigenvalues --- 0.22723 0.23083 0.23308 0.24053 0.24086 Eigenvalues --- 0.24229 0.24743 0.24862 0.25006 0.25155 Eigenvalues --- 0.25351 0.25906 0.25967 0.26542 0.27397 Eigenvalues --- 0.28577 0.29133 0.29743 0.30939 0.32096 Eigenvalues --- 0.32554 0.32897 0.33012 0.34510 0.34560 Eigenvalues --- 0.34624 0.34703 0.34879 0.35050 0.35272 Eigenvalues --- 0.35484 0.35491 0.35513 0.35579 0.35650 Eigenvalues --- 0.35718 0.35776 0.35992 0.36056 0.36188 Eigenvalues --- 0.36323 0.40112 0.41998 0.42203 0.42579 Eigenvalues --- 0.43278 0.43525 0.44663 0.45907 0.46215 Eigenvalues --- 0.46728 0.47086 0.47491 0.47843 0.47863 Eigenvalues --- 0.48318 0.48730 0.49504 0.50125 0.51977 Eigenvalues --- 0.52375 0.53539 0.54969 0.56453 0.60825 Eigenvalues --- 0.64397 0.65754 1.28056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-3.17940161D-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: 0.71696 0.28304 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 -0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 -0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 -0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 -0.00000 0.00000 -0.00000 2.63583 R26 2.06069 0.00000 -0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 -0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 -0.00000 -0.00000 0.00000 -0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 0.00000 -0.00000 0.00000 2.04757 R47 2.64509 -0.00000 -0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 -0.00000 0.00000 0.00000 2.04846 R49 2.64407 -0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 -0.00000 -0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 -0.00000 0.00000 0.00000 2.71260 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 -0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 -0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 -0.00000 -0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 0.00000 0.00000 -0.00000 0.00000 2.26821 A6 1.95297 0.00000 -0.00000 0.00000 -0.00000 1.95297 A7 1.79173 0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 -0.00000 -0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 -0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 -0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 -0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A15 1.94445 -0.00000 -0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85630 0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 -0.00000 -0.00000 0.00000 -0.00000 1.92548 A19 1.89944 0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87472 -0.00000 -0.00000 -0.00000 -0.00000 1.87472 A21 1.93250 -0.00000 -0.00000 0.00000 -0.00000 1.93250 A22 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A23 1.87827 0.00000 -0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 0.00000 -0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 0.00000 -0.00000 0.00000 0.00000 1.94837 A26 1.90769 -0.00000 0.00000 -0.00000 0.00000 1.90769 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 -0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 0.00000 0.00000 0.00000 0.00000 2.03128 A30 1.92431 0.00000 -0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 -0.00000 -0.00000 0.00000 0.00000 1.91882 A33 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 0.00000 -0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.295852D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708871 2.595366 2 9 0 -3.549900 -0.981870 1.771361 3 9 0 -6.992975 -0.952897 -1.393278 4 8 0 -0.814895 0.231204 -1.270364 5 7 0 -2.111732 2.017693 0.699440 6 7 0 1.553707 -1.055946 0.250851 7 7 0 -1.844001 2.724647 -0.423014 8 7 0 -3.651472 3.571097 0.626999 9 7 0 8.626134 1.001708 -1.667492 10 6 0 -1.512632 -0.224612 -0.138025 11 6 0 -0.879755 -1.584674 0.284824 12 6 0 -1.359980 0.815569 0.999494 13 6 0 -2.998399 -0.432616 -0.467549 14 6 0 -0.817421 -2.562686 -0.892877 15 6 0 0.487349 -1.413736 0.896256 16 6 0 -3.943222 -0.796314 0.490261 17 6 0 -3.470652 -0.255245 -1.767948 18 6 0 2.655985 -0.987362 1.076716 19 6 0 -5.286857 -0.977083 0.213078 20 6 0 -4.810287 -0.426552 -2.099270 21 6 0 -3.195494 2.528519 1.301673 22 6 0 2.413457 -1.305264 2.384418 23 6 0 -5.696580 -0.784504 -1.096948 24 6 0 3.950458 -0.574593 0.500784 25 6 0 -2.794226 3.643731 -0.420068 26 6 0 5.148903 -0.723948 1.209474 27 6 0 3.985171 -0.018206 -0.783534 28 6 0 6.353259 -0.318247 0.657514 29 6 0 5.184390 0.388971 -1.346573 30 6 0 6.374175 0.241649 -0.625176 31 6 0 7.619625 0.661804 -1.202086 32 1 0 -1.533291 -2.001976 1.055951 33 1 0 -0.304796 1.077920 1.097338 34 1 0 -1.724111 0.427689 1.949759 35 1 0 -0.155894 -2.177019 -1.669261 36 1 0 -1.812399 -2.713203 -1.318444 37 1 0 -0.436366 -3.529168 -0.554821 38 1 0 -1.006737 1.179338 -1.369364 39 1 0 -2.756415 0.018052 -2.534808 40 1 0 -5.984388 -1.255956 0.992380 41 1 0 -5.164699 -0.286463 -3.113110 42 1 0 -3.603706 2.118377 2.213976 43 1 0 3.097932 -1.312023 3.219590 44 1 0 -2.863463 4.390515 -1.197669 45 1 0 5.150325 -1.171901 2.197000 46 1 0 3.058060 0.092273 -1.333348 47 1 0 7.277070 -0.438536 1.211731 48 1 0 5.203462 0.821530 -2.340434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446699 0.000000 3 F 8.750548 4.676596 0.000000 4 O 4.602666 4.266602 6.291731 0.000000 5 N 5.071710 3.494957 6.085262 2.958624 0.000000 6 N 2.560235 5.325809 8.703996 3.095339 4.804574 7 N 5.961687 4.632887 6.401380 2.827423 1.353280 8 N 7.155681 4.695678 5.976093 4.775044 2.188404 9 N 9.349483 12.806877 15.743324 9.480740 11.042480 10 C 3.851523 2.893036 5.669234 1.405986 2.467428 11 C 2.835342 3.114938 6.370763 2.391699 3.829715 12 C 3.661856 2.936378 6.370515 2.406420 1.449229 13 C 5.012729 2.370349 4.133316 2.419268 2.855181 14 C 3.921936 4.130810 6.401507 2.819277 5.019023 15 C 1.745798 4.153516 7.836427 3.015942 4.309137 16 C 5.232019 1.352905 3.587928 3.733902 3.364038 17 C 6.248241 3.613997 3.610243 2.745409 3.619519 18 C 2.534929 6.244643 9.960145 4.363564 5.648346 19 C 6.539250 2.333515 2.343459 4.864052 4.391658 20 C 7.395919 4.108375 2.353634 4.133144 4.592311 21 C 5.938536 3.559359 5.814111 4.190499 1.340958 22 C 1.716103 6.003503 10.142786 5.112770 5.861615 23 C 7.494041 3.588090 1.340451 4.989246 4.891877 24 C 3.982462 7.618111 11.112574 5.147316 6.596177 25 C 7.097026 5.173934 6.301240 4.035604 2.088803 26 C 4.707763 8.720746 12.419820 6.529073 7.777759 27 C 4.968324 8.014576 11.034723 4.831132 6.596690 28 C 6.081623 9.987673 13.517785 7.443188 8.781483 29 C 6.286885 9.374888 12.251163 6.001843 7.750632 30 C 6.760763 10.282395 13.442381 7.217971 8.770379 31 C 8.192100 11.674816 14.702785 8.445780 10.007673 32 H 2.776649 2.370472 6.075149 3.303774 4.076694 33 H 3.337920 3.902274 7.420184 2.565763 2.075214 34 H 3.338706 2.313479 6.390840 3.351786 2.059529 35 H 4.386687 4.978507 6.951281 2.528425 5.199197 36 H 4.789372 3.945037 5.471988 3.109156 5.151973 37 H 3.829593 4.646929 7.094315 3.846515 5.928549 38 H 5.213276 4.582865 6.354686 0.972400 2.490743 39 H 6.454322 4.491387 4.493804 2.326747 3.856753 40 H 6.945964 2.570733 2.607769 5.835693 5.079376 41 H 8.348580 5.191265 2.597027 4.752314 5.400490 42 H 5.815967 3.132146 5.825131 4.845566 2.128366 43 H 2.453220 6.811757 11.101078 6.152353 6.676733 44 H 8.044316 6.176476 6.755974 4.637002 3.129602 45 H 4.442048 8.712703 12.664825 7.040963 8.071782 46 H 4.895419 7.379576 10.105408 3.875958 5.879304 47 H 6.783432 10.855030 14.514986 8.490538 9.718287 48 H 7.107695 9.837706 12.361180 6.141186 8.011473 6 7 8 9 10 6 N 0.000000 7 N 5.127514 0.000000 8 N 6.974590 2.255207 0.000000 9 N 7.611387 10.683678 12.751708 0.000000 10 C 3.200746 2.981468 4.423495 10.326554 0.000000 11 C 2.490471 4.472253 5.863572 10.043049 1.558557 12 C 3.542966 2.429482 3.603141 10.337792 1.548945 13 C 4.650409 3.361983 4.201698 11.773993 1.536019 14 C 3.033254 5.406526 6.925689 10.123520 2.553372 15 C 1.296797 4.929693 6.484666 8.868315 2.546306 16 C 5.508263 4.199758 4.379281 12.879344 2.574754 17 C 5.473651 3.651656 4.517672 12.162330 2.547829 18 C 1.379048 6.023128 7.795242 6.865112 4.408486 19 C 6.841123 5.095162 4.850955 14.178275 3.864487 20 C 6.813195 4.640985 4.975600 13.519015 3.842108 21 C 6.042145 2.199896 1.322903 12.284054 3.533339 22 C 2.313749 6.499831 7.978144 7.767718 4.790063 23 C 7.379492 5.254587 5.111333 14.444937 4.328791 24 C 2.457353 6.731578 8.659793 5.389628 5.511435 25 C 6.437516 1.321988 1.355175 11.788171 4.084864 26 C 3.735587 7.966086 9.809857 4.831766 6.814773 27 C 2.838815 6.452323 8.555175 4.833234 5.539415 28 C 4.872913 8.810325 10.734178 3.509116 7.906573 29 C 4.221541 7.463687 9.596529 3.510561 6.832801 30 C 5.068342 8.587466 10.637987 2.595271 7.915582 31 C 6.469702 9.717123 11.783343 1.159827 9.236670 32 H 3.327569 4.962342 5.977444 10.938610 2.141268 33 H 2.953635 2.718884 4.199690 9.349417 2.163696 34 H 3.978889 3.304609 3.917324 10.979143 2.197513 35 H 2.804705 5.331900 7.108636 9.339611 2.827952 36 H 4.066922 5.511170 6.830766 11.085367 2.770619 37 H 3.275107 6.411631 7.883361 10.192928 3.500308 38 H 3.765297 1.996139 4.086637 9.639120 1.934735 39 H 5.243140 3.552158 4.839658 11.457846 2.711172 40 H 7.577120 5.915348 5.373681 15.021296 4.726319 41 H 7.552836 5.227852 5.582029 13.926101 4.710898 42 H 6.366246 3.227668 2.152016 12.879508 3.923531 43 H 3.356132 7.347515 8.724726 7.732913 5.806319 44 H 7.160555 2.101074 2.149841 11.988144 4.924124 45 H 4.091039 8.424261 10.120898 5.633837 7.123531 46 H 2.468030 5.638112 7.807881 5.651741 4.735022 47 H 5.836212 9.791428 11.655561 3.490588 8.895305 48 H 4.853904 7.547523 9.735279 3.492850 7.144994 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078111 0.000000 15 C 1.507329 2.897082 3.869496 2.494696 0.000000 16 C 3.169944 3.087171 1.393689 3.847568 4.491770 17 C 3.562864 3.641472 1.394819 3.623489 4.909772 18 C 3.672238 4.402783 5.887661 4.292492 2.217508 19 C 4.449366 4.387758 2.448824 4.869613 5.830854 20 C 4.740699 4.801023 2.438337 4.686302 6.165440 21 C 4.828559 2.528758 3.455042 6.032549 5.410089 22 C 3.915560 4.544753 6.179273 4.770781 2.436449 23 C 5.074580 5.075569 2.792874 5.197093 6.527616 24 C 4.939419 5.511988 7.017438 5.350465 3.585204 25 C 5.612333 3.474294 4.081734 6.530767 6.170852 26 C 6.159589 6.691768 8.323209 6.587704 4.722711 27 C 5.221371 5.696052 7.002987 5.436103 4.123586 28 C 7.352499 7.803624 9.419786 7.672019 5.972102 29 C 6.582597 6.965256 8.270775 6.703719 5.508378 30 C 7.535453 7.923768 9.398118 7.723665 6.301570 31 C 8.916110 9.246832 10.699520 9.037515 7.718825 32 H 1.093567 2.823435 2.632581 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180641 2.622266 34 H 2.744913 1.089057 2.864841 4.224336 3.064518 35 H 2.166401 4.186604 3.544980 1.090471 2.752861 36 H 2.171145 4.246145 2.707710 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223696 2.422519 2.716318 3.776986 3.753579 39 H 3.747120 3.882957 2.129605 3.621580 4.933986 40 H 5.163910 5.067191 3.424239 5.653255 6.474374 41 H 5.620681 5.709981 3.422457 5.386043 7.020784 42 H 4.985391 2.864713 3.750273 6.271226 5.563177 43 H 4.950675 5.415575 7.178691 5.814339 3.496194 44 H 6.468057 4.457379 4.879947 7.254392 7.021524 45 H 6.339453 6.911450 8.605119 6.862625 4.847037 46 H 4.575699 5.048206 6.140506 4.718280 3.721257 47 H 8.288943 8.730204 10.411785 8.629146 6.866648 48 H 7.048924 7.364369 8.505945 7.056867 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627968 6.794394 0.000000 19 C 1.383786 2.782825 7.989663 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503142 4.153026 6.830214 4.224700 4.786065 22 C 6.652386 7.277872 1.367467 8.007326 8.547401 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896800 7.766724 1.475716 9.250555 9.139630 25 C 4.675778 4.180472 7.306995 5.288290 4.842667 26 C 9.120813 9.131344 2.510309 10.486275 10.498651 27 C 8.067678 7.524264 2.483249 9.374603 8.902695 28 C 10.308931 10.119095 3.780646 11.667215 11.499407 29 C 9.385742 8.689207 3.762905 10.674532 10.056102 30 C 10.429298 9.923379 4.269876 11.754474 11.300957 31 C 11.776654 11.142505 5.705296 13.086860 12.509682 32 H 2.753433 3.844326 4.310442 3.981218 4.814154 33 H 4.137565 4.473236 3.609991 5.461309 5.725486 34 H 2.924512 4.163910 4.685063 4.205069 5.162252 35 H 4.573153 3.832828 4.106377 5.595518 4.991233 36 H 3.389142 2.998902 5.355536 4.175108 3.850428 37 H 4.567135 4.625704 4.322653 5.534444 5.580567 38 H 3.998043 2.878849 4.908505 5.047148 4.192688 39 H 3.350037 1.083006 6.583922 3.865787 2.146102 40 H 2.151686 3.865191 8.644958 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403218 4.637618 7.079739 4.051971 5.151369 43 H 7.569217 8.314963 2.211930 8.913809 9.571534 44 H 5.560413 4.719850 8.034842 6.055919 5.273248 45 H 9.259948 9.533222 2.740589 10.625850 10.873237 46 H 7.289245 6.552383 2.671270 8.554098 7.922543 47 H 11.249154 11.154623 4.655520 12.615055 12.532640 48 H 9.710411 8.759420 4.630188 10.945421 10.094109 21 22 23 24 25 21 C 0.000000 22 C 6.879721 0.000000 23 C 4.794261 8.841030 0.000000 24 C 7.831689 2.538568 9.780703 0.000000 25 C 2.090241 7.712176 5.337705 8.008307 0.000000 26 C 8.956338 3.033329 11.088180 1.400292 9.210066 27 C 7.899104 3.763339 9.717085 1.400087 7.713761 28 C 9.984874 4.413439 12.185818 2.421515 10.026711 29 C 9.045072 4.946594 10.946911 2.421522 8.666613 30 C 10.026020 5.209403 12.123476 2.794359 9.781401 31 C 11.257007 6.620917 13.394930 4.229802 10.860558 32 H 4.832047 4.222210 4.842539 5.693605 5.970142 33 H 3.240698 3.837322 6.111861 4.603679 3.883705 34 H 2.645462 4.506831 5.150956 5.941787 4.135717 35 H 6.340954 4.877892 5.741588 4.913145 6.511713 36 H 6.021097 5.792351 4.342327 6.410441 6.494742 37 H 6.910494 4.659010 5.957930 5.393333 7.551698 38 H 3.707477 5.653481 5.091710 5.580995 3.188967 39 H 4.605847 7.257929 3.369882 7.385674 4.197511 40 H 4.711247 8.512580 2.161110 9.970311 6.014905 41 H 5.593944 9.417496 2.143793 9.809655 5.321470 42 H 1.080347 6.925072 4.875353 8.200762 3.149627 43 H 7.618095 1.079845 9.810923 2.943215 8.516111 44 H 3.134324 8.550973 5.900637 8.600382 1.080344 45 H 9.173190 2.746517 11.342642 2.161853 9.651697 46 H 7.210101 4.023731 8.801610 2.145956 6.906242 47 H 10.885132 5.077513 13.182006 3.404453 10.989025 48 H 9.312423 5.884862 11.087674 3.404658 8.695725 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805045 6.145932 8.074118 7.524360 8.389760 33 H 5.744748 4.810716 6.817069 6.048017 6.948025 34 H 7.008039 6.345520 8.214027 7.654717 8.499832 35 H 6.208011 4.753252 7.158072 5.933554 7.041440 36 H 7.668586 6.415679 8.736028 7.653713 8.731080 37 H 6.494399 5.650589 7.607811 6.897215 7.785081 38 H 6.940086 5.166861 7.779495 6.241414 7.477362 39 H 8.778625 6.965433 9.658684 8.037777 9.330828 40 H 11.148109 10.201863 12.377762 11.529011 12.553621 41 H 11.191359 9.445582 12.119488 10.520481 11.815851 42 H 9.257213 8.434519 10.368262 9.638412 10.542343 43 H 2.931362 4.299554 4.260163 5.300617 5.284875 44 H 9.805615 8.155496 10.514853 8.989020 10.142722 45 H 1.084376 3.401791 2.132086 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261776 3.316124 0.000000 34 H 9.863789 2.595877 1.778730 0.000000 35 H 8.290710 3.058536 4.274443 4.726638 0.000000 36 H 10.018347 2.494292 4.741464 4.533668 1.776111 37 H 9.103966 2.475914 4.896142 4.856741 1.774527 38 H 8.643491 4.034869 2.566636 3.477956 3.475485 39 H 10.481067 4.297685 4.508463 4.620043 3.511440 40 H 13.912680 4.513629 6.141316 4.679871 6.473332 41 H 12.961102 5.788884 6.573285 6.162816 5.545000 42 H 11.821769 4.754466 3.634864 2.541872 6.739240 43 H 6.625174 5.158062 4.668441 5.281209 5.936031 44 H 11.126475 6.907395 4.773586 5.187333 7.119398 45 H 4.584070 6.830941 6.002441 7.062414 6.641852 46 H 4.598855 5.583470 4.264802 5.810375 3.948674 47 H 2.674809 8.949362 7.732879 9.072833 8.159129 48 H 2.675666 8.055524 6.498070 8.157950 6.177740 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975368 4.812362 0.000000 39 H 3.135357 4.678220 2.401711 0.000000 40 H 4.986880 6.192081 6.023745 4.948128 0.000000 41 H 4.510855 6.278305 4.741083 2.495395 4.297308 42 H 6.247474 7.042233 4.523977 5.261200 4.306515 43 H 6.831427 5.626116 6.641814 8.315983 9.351585 44 H 7.182070 8.308155 3.713297 4.573602 6.813158 45 H 7.950690 6.658855 7.493777 9.290992 11.200001 46 H 5.620701 5.092343 4.207800 5.937771 9.433589 47 H 9.705376 8.495281 8.826156 10.719881 13.288437 48 H 7.922190 7.343340 6.295838 8.002687 11.857133 41 42 43 44 45 41 H 0.000000 42 H 6.049612 0.000000 43 H 10.460686 7.595450 0.000000 44 H 5.553263 4.165320 9.357850 0.000000 45 H 11.635334 9.351967 2.297313 10.328846 0.000000 46 H 8.421684 7.814584 4.764755 7.318315 4.294074 47 H 13.172889 11.222013 4.718016 11.487182 2.455936 48 H 10.455785 9.999534 6.316580 8.894878 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833375 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6008416869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5587027999 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1626 979. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000369 -0.000002874 -0.000001890 2 9 0.000000280 -0.000001916 -0.000000429 3 9 -0.000000226 0.000001545 0.000000164 4 8 -0.000000178 0.000001348 0.000000448 5 7 0.000000221 -0.000000820 0.000002511 6 7 0.000000155 -0.000000356 -0.000001271 7 7 0.000000073 0.000000591 0.000003348 8 7 0.000000209 -0.000000635 0.000004462 9 7 -0.000000209 0.000001680 -0.000000192 10 6 0.000000003 0.000000130 0.000000127 11 6 0.000000086 -0.000000337 -0.000001456 12 6 0.000000169 -0.000001097 0.000001173 13 6 -0.000000024 0.000000530 0.000000084 14 6 -0.000000162 0.000000933 -0.000002529 15 6 -0.000000006 -0.000000976 -0.000001439 16 6 0.000000043 -0.000000551 -0.000000010 17 6 -0.000000371 0.000001936 0.000000256 18 6 0.000000285 -0.000001193 -0.000001356 19 6 -0.000000027 -0.000000218 -0.000000189 20 6 -0.000000345 0.000002290 0.000000438 21 6 0.000000087 -0.000001322 0.000003327 22 6 0.000000372 -0.000002545 -0.000001787 23 6 -0.000000100 0.000001233 0.000000118 24 6 -0.000000021 -0.000000613 -0.000001167 25 6 -0.000000123 0.000000320 0.000004524 26 6 0.000000098 -0.000001327 -0.000001500 27 6 -0.000000098 0.000000695 -0.000000466 28 6 0.000000128 -0.000000782 -0.000001163 29 6 -0.000000271 0.000001323 -0.000000335 30 6 -0.000000084 0.000000581 -0.000000653 31 6 -0.000000184 0.000001199 -0.000000366 32 1 0.000000137 -0.000001147 -0.000001820 33 1 0.000000189 -0.000001198 0.000001305 34 1 0.000000300 -0.000002132 0.000000846 35 1 -0.000000271 0.000001781 -0.000002233 36 1 -0.000000241 0.000001415 -0.000002549 37 1 -0.000000121 0.000000580 -0.000003637 38 1 -0.000000192 0.000001509 0.000001542 39 1 -0.000000386 0.000002749 0.000000562 40 1 0.000000159 -0.000001047 -0.000000316 41 1 -0.000000476 0.000003394 0.000000619 42 1 0.000000351 -0.000002414 0.000002985 43 1 0.000000488 -0.000003526 -0.000001789 44 1 -0.000000123 0.000001280 0.000005297 45 1 0.000000346 -0.000002405 -0.000001947 46 1 -0.000000169 0.000001351 -0.000000298 47 1 0.000000194 -0.000001368 -0.000001497 48 1 -0.000000332 0.000002404 0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005297 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000072 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 77 DE= -3.18D-12 DEPred=-5.30D-12 R= 6.01D-01 Trust test= 6.01D-01 RLast= 1.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00179 0.00282 0.00298 0.00549 0.00627 Eigenvalues --- 0.00914 0.01034 0.01225 0.01493 0.01543 Eigenvalues --- 0.01750 0.01853 0.01952 0.02088 0.02100 Eigenvalues --- 0.02153 0.02164 0.02182 0.02199 0.02207 Eigenvalues --- 0.02209 0.02216 0.02223 0.02249 0.02264 Eigenvalues --- 0.02272 0.02283 0.02297 0.02329 0.02490 Eigenvalues --- 0.02516 0.02702 0.02786 0.03025 0.03907 Eigenvalues --- 0.04950 0.05196 0.05332 0.05573 0.05619 Eigenvalues --- 0.05685 0.05860 0.06328 0.06472 0.06872 Eigenvalues --- 0.07834 0.08239 0.08386 0.09316 0.12424 Eigenvalues --- 0.14268 0.14773 0.15322 0.15911 0.15976 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16022 0.16068 0.16140 0.16345 0.17074 Eigenvalues --- 0.17607 0.19419 0.19851 0.21966 0.22021 Eigenvalues --- 0.22741 0.22916 0.23293 0.23973 0.24091 Eigenvalues --- 0.24249 0.24713 0.24860 0.25001 0.25115 Eigenvalues --- 0.25371 0.25905 0.25977 0.26531 0.27562 Eigenvalues --- 0.28714 0.29135 0.29735 0.30925 0.32031 Eigenvalues --- 0.32578 0.32860 0.33262 0.34509 0.34553 Eigenvalues --- 0.34622 0.34702 0.34863 0.35061 0.35190 Eigenvalues --- 0.35480 0.35488 0.35498 0.35576 0.35647 Eigenvalues --- 0.35719 0.35789 0.35995 0.36052 0.36199 Eigenvalues --- 0.36383 0.40199 0.41971 0.42208 0.42589 Eigenvalues --- 0.43148 0.43540 0.44502 0.45877 0.46287 Eigenvalues --- 0.46704 0.46970 0.47452 0.47830 0.47852 Eigenvalues --- 0.48313 0.48747 0.49574 0.50086 0.51900 Eigenvalues --- 0.52352 0.53533 0.54900 0.56432 0.61032 Eigenvalues --- 0.64281 0.66186 1.27904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.49352793D-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: 0.30827 0.69173 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 -0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 -0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 0.00000 -0.00000 2.73865 R9 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 -0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 -0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 -0.00000 0.00000 -0.00000 2.06302 R23 2.05802 0.00000 -0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 -0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 0.00000 -0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 -0.00000 0.00000 0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -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 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-9.855413D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758885 -1.708865 2.595368 2 9 0 -3.549900 -0.981878 1.771359 3 9 0 -6.992973 -0.952897 -1.393283 4 8 0 -0.814894 0.231208 -1.270360 5 7 0 -2.111735 2.017693 0.699444 6 7 0 1.553708 -1.055945 0.250852 7 7 0 -1.844001 2.724650 -0.423007 8 7 0 -3.651480 3.571093 0.626998 9 7 0 8.626137 1.001699 -1.667497 10 6 0 -1.512632 -0.224611 -0.138022 11 6 0 -0.879754 -1.584672 0.284825 12 6 0 -1.359983 0.815570 0.999498 13 6 0 -2.998399 -0.432616 -0.467549 14 6 0 -0.817419 -2.562683 -0.892877 15 6 0 0.487350 -1.413733 0.896258 16 6 0 -3.943222 -0.796319 0.490259 17 6 0 -3.470651 -0.255240 -1.767947 18 6 0 2.655986 -0.987359 1.076716 19 6 0 -5.286857 -0.977088 0.213074 20 6 0 -4.810285 -0.426547 -2.099271 21 6 0 -3.195502 2.528515 1.301673 22 6 0 2.413458 -1.305258 2.384419 23 6 0 -5.696579 -0.784504 -1.096951 24 6 0 3.950459 -0.574592 0.500783 25 6 0 -2.794228 3.643731 -0.420065 26 6 0 5.148903 -0.723943 1.209475 27 6 0 3.985173 -0.018213 -0.783538 28 6 0 6.353261 -0.318245 0.657514 29 6 0 5.184392 0.388961 -1.346578 30 6 0 6.374177 0.241644 -0.625180 31 6 0 7.619627 0.661797 -1.202090 32 1 0 -1.533290 -2.001975 1.055952 33 1 0 -0.304799 1.077922 1.097344 34 1 0 -1.724116 0.427688 1.949762 35 1 0 -0.155893 -2.177015 -1.669260 36 1 0 -1.812397 -2.713200 -1.318443 37 1 0 -0.436364 -3.529165 -0.554822 38 1 0 -1.006735 1.179342 -1.369358 39 1 0 -2.756414 0.018061 -2.534806 40 1 0 -5.984388 -1.255965 0.992375 41 1 0 -5.164697 -0.286454 -3.113111 42 1 0 -3.603717 2.118370 2.213973 43 1 0 3.097932 -1.312016 3.219592 44 1 0 -2.863464 4.390517 -1.197664 45 1 0 5.150326 -1.171891 2.197003 46 1 0 3.058062 0.092263 -1.333353 47 1 0 7.277070 -0.438531 1.211732 48 1 0 5.203465 0.821515 -2.340442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446698 0.000000 3 F 8.750550 4.676596 0.000000 4 O 4.602663 4.266602 6.291731 0.000000 5 N 5.071708 3.494961 6.085261 2.958624 0.000000 6 N 2.560235 5.325810 8.703997 3.095339 4.804577 7 N 5.961682 4.632892 6.401383 2.827423 1.353280 8 N 7.155679 4.695682 5.976086 4.775041 2.188404 9 N 9.349483 12.806881 15.743324 9.480740 11.042488 10 C 3.851522 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114936 6.370764 2.391699 3.829715 12 C 3.661853 2.936379 6.370514 2.406420 1.449229 13 C 5.012729 2.370349 4.133316 2.419268 2.855181 14 C 3.921937 4.130805 6.401507 2.819278 5.019023 15 C 1.745798 4.153515 7.836427 3.015941 4.309137 16 C 5.232020 1.352905 3.587928 3.733902 3.364040 17 C 6.248241 3.613997 3.610243 2.745409 3.619516 18 C 2.534929 6.244644 9.960145 4.363563 5.648348 19 C 6.539251 2.333515 2.343459 4.864052 4.391659 20 C 7.395920 4.108375 2.353634 4.133145 4.592308 21 C 5.938535 3.559362 5.814104 4.190497 1.340958 22 C 1.716104 6.003504 10.142788 5.112768 5.861614 23 C 7.494042 3.588090 1.340451 4.989247 4.891876 24 C 3.982462 7.618113 11.112575 5.147315 6.596182 25 C 7.097023 5.173939 6.301238 4.035602 2.088803 26 C 4.707763 8.720747 12.419820 6.529072 7.777761 27 C 4.968324 8.014579 11.034723 4.831134 6.596699 28 C 6.081624 9.987675 13.517785 7.443188 8.781487 29 C 6.286885 9.374892 12.251163 6.001844 7.750642 30 C 6.760763 10.282398 13.442381 7.217972 8.770387 31 C 8.192100 11.674819 14.702785 8.445781 10.007682 32 H 2.776649 2.370469 6.075151 3.303774 4.076693 33 H 3.337915 3.902275 7.420183 2.565764 2.075214 34 H 3.338706 2.313480 6.390839 3.351786 2.059529 35 H 4.386688 4.978504 6.951280 2.528426 5.199197 36 H 4.789373 3.945031 5.471987 3.109157 5.151973 37 H 3.829596 4.646923 7.094314 3.846516 5.928549 38 H 5.213272 4.582866 6.354688 0.972400 2.490742 39 H 6.454322 4.491387 4.493804 2.326747 3.856749 40 H 6.945965 2.570733 2.607769 5.835693 5.079378 41 H 8.348581 5.191265 2.597027 4.752314 5.400486 42 H 5.815968 3.132147 5.825121 4.845564 2.128366 43 H 2.453220 6.811758 11.101079 6.152351 6.676732 44 H 8.044312 6.176481 6.755974 4.637000 3.129602 45 H 4.442048 8.712704 12.664826 7.040962 8.071782 46 H 4.895419 7.379579 10.105408 3.875960 5.879316 47 H 6.783431 10.855031 14.514986 8.490537 9.718289 48 H 7.107695 9.837710 12.361180 6.141188 8.011486 6 7 8 9 10 6 N 0.000000 7 N 5.127515 0.000000 8 N 6.974593 2.255207 0.000000 9 N 7.611386 10.683684 12.751720 0.000000 10 C 3.200747 2.981469 4.423493 10.326556 0.000000 11 C 2.490471 4.472253 5.863570 10.043049 1.558557 12 C 3.542970 2.429482 3.603141 10.337800 1.548945 13 C 4.650410 3.361985 4.201694 11.773995 1.536020 14 C 3.033252 5.406527 6.925687 10.123517 2.553372 15 C 1.296797 4.929693 6.484667 8.868315 2.546306 16 C 5.508263 4.199762 4.379280 12.879346 2.574754 17 C 5.473652 3.651657 4.517664 12.162330 2.547829 18 C 1.379048 6.023127 7.795246 6.865112 4.408486 19 C 6.841124 5.095166 4.850953 14.178277 3.864487 20 C 6.813195 4.640985 4.975591 13.519014 3.842108 21 C 6.042150 2.199896 1.322903 12.284066 3.533337 22 C 2.313749 6.499828 7.978145 7.767718 4.790062 23 C 7.379493 5.254590 5.111326 14.444937 4.328791 24 C 2.457353 6.731579 8.659799 5.389628 5.511436 25 C 6.437518 1.321988 1.355175 11.788179 4.084863 26 C 3.735587 7.966085 9.809861 4.831766 6.814773 27 C 2.838815 6.452329 8.555185 4.833234 5.539418 28 C 4.872913 8.810325 10.734184 3.509116 7.906574 29 C 4.221540 7.463695 9.596541 3.510561 6.832804 30 C 5.068342 8.587470 10.637997 2.595271 7.915584 31 C 6.469702 9.717128 11.783353 1.159827 9.236672 32 H 3.327569 4.962343 5.977442 10.938610 2.141267 33 H 2.953640 2.718883 4.199690 9.349427 2.163696 34 H 3.978894 3.304609 3.917325 10.979152 2.197513 35 H 2.804704 5.331901 7.108634 9.339608 2.827952 36 H 4.066921 5.511172 6.830762 11.085364 2.770619 37 H 3.275105 6.411632 7.883358 10.192924 3.500308 38 H 3.765297 1.996138 4.086635 9.639122 1.934735 39 H 5.243141 3.552156 4.839647 11.457845 2.711172 40 H 7.577121 5.915353 5.373681 15.021298 4.726319 41 H 7.552836 5.227851 5.582017 13.926099 4.710898 42 H 6.366252 3.227668 2.152016 12.879522 3.923529 43 H 3.356131 7.347510 8.724727 7.732914 5.806318 44 H 7.160555 2.101074 2.149841 11.988151 4.924123 45 H 4.091040 8.424256 10.120899 5.633837 7.123531 46 H 2.468029 5.638122 7.807893 5.651741 4.735026 47 H 5.836212 9.791427 11.655566 3.490588 8.895306 48 H 4.853904 7.547533 9.735293 3.492850 7.144998 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909994 3.078110 0.000000 15 C 1.507329 2.897083 3.869496 2.494696 0.000000 16 C 3.169943 3.087172 1.393689 3.847565 4.491770 17 C 3.562866 3.641470 1.394819 3.623490 4.909772 18 C 3.672238 4.402786 5.887661 4.292492 2.217508 19 C 4.449366 4.387758 2.448824 4.869611 5.830854 20 C 4.740701 4.801022 2.438337 4.686304 6.165441 21 C 4.828558 2.528758 3.455038 6.032547 5.410090 22 C 3.915560 4.544752 6.179273 4.770781 2.436449 23 C 5.074581 5.075568 2.792874 5.197092 6.527617 24 C 4.939419 5.511993 7.017439 5.350463 3.585204 25 C 5.612333 3.474294 4.081733 6.530766 6.170851 26 C 6.159589 6.691771 8.323209 6.587705 4.722711 27 C 5.221370 5.696061 7.002989 5.436099 4.123585 28 C 7.352499 7.803629 9.419786 7.672018 5.972102 29 C 6.582596 6.965265 8.270777 6.703715 5.508378 30 C 7.535453 7.923775 9.398119 7.723663 6.301570 31 C 8.916110 9.246839 10.699521 9.037512 7.718825 32 H 1.093567 2.823434 2.632582 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180641 2.622266 34 H 2.744914 1.089057 2.864840 4.224336 3.064520 35 H 2.166401 4.186605 3.544979 1.090471 2.752861 36 H 2.171144 4.246145 2.707708 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726524 38 H 3.223696 2.422518 2.716319 3.776987 3.753577 39 H 3.747122 3.882956 2.129605 3.621584 4.933987 40 H 5.163909 5.067191 3.424239 5.653252 6.474374 41 H 5.620683 5.709979 3.422457 5.386045 7.020785 42 H 4.985389 2.864713 3.750267 6.271223 5.563179 43 H 4.950675 5.415575 7.178691 5.814339 3.496194 44 H 6.468057 4.457379 4.879947 7.254391 7.021522 45 H 6.339454 6.911450 8.605119 6.862626 4.847038 46 H 4.575698 5.048217 6.140508 4.718275 3.721257 47 H 8.288943 8.730207 10.411786 8.629146 6.866648 48 H 7.048923 7.364380 8.505947 7.056861 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627969 6.794394 0.000000 19 C 1.383786 2.782825 7.989664 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503140 4.153019 6.830218 4.224697 4.786057 22 C 6.652386 7.277872 1.367467 8.007327 8.547402 23 C 2.365087 2.384347 8.633152 1.386047 1.385025 24 C 7.896802 7.766724 1.475716 9.250556 9.139630 25 C 4.675780 4.180468 7.306996 5.288292 4.842663 26 C 9.120814 9.131344 2.510309 10.486276 10.498651 27 C 8.067680 7.524265 2.483249 9.374605 8.902695 28 C 10.308932 10.119095 3.780646 11.667216 11.499406 29 C 9.385745 8.689207 3.762905 10.674533 10.056102 30 C 10.429300 9.923379 4.269876 11.754475 11.300957 31 C 11.776656 11.142505 5.705296 13.086862 12.509682 32 H 2.753432 3.844328 4.310442 3.981218 4.814157 33 H 4.137565 4.473235 3.609994 5.461309 5.725485 34 H 2.924512 4.163909 4.685068 4.205068 5.162250 35 H 4.573151 3.832829 4.106377 5.595515 4.991233 36 H 3.389138 2.998905 5.355535 4.175105 3.850429 37 H 4.567132 4.625706 4.322652 5.534441 5.580569 38 H 3.998045 2.878850 4.908503 5.047150 4.192690 39 H 3.350037 1.083006 6.583922 3.865787 2.146102 40 H 2.151686 3.865191 8.644959 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403214 4.637609 7.079745 4.051965 5.151358 43 H 7.569218 8.314963 2.211930 8.913810 9.571534 44 H 5.560416 4.719847 8.034842 6.055922 5.273245 45 H 9.259948 9.533222 2.740589 10.625850 10.873237 46 H 7.289247 6.552384 2.671270 8.554100 7.922543 47 H 11.249156 11.154623 4.655520 12.615056 12.532640 48 H 9.710414 8.759420 4.630188 10.945422 10.094108 21 22 23 24 25 21 C 0.000000 22 C 6.879723 0.000000 23 C 4.794254 8.841030 0.000000 24 C 7.831696 2.538568 9.780703 0.000000 25 C 2.090241 7.712174 5.337703 8.008310 0.000000 26 C 8.956343 3.033328 11.088180 1.400292 9.210066 27 C 7.899115 3.763339 9.717085 1.400087 7.713769 28 C 9.984881 4.413439 12.185818 2.421515 10.026714 29 C 9.045084 4.946594 10.946911 2.421522 8.666622 30 C 10.026031 5.209403 12.123477 2.794359 9.781407 31 C 11.257019 6.620917 13.394930 4.229802 10.860565 32 H 4.832045 4.222210 4.842541 5.693605 5.970142 33 H 3.240699 3.837321 6.111861 4.603685 3.883705 34 H 2.645462 4.506833 5.150954 5.941794 4.135717 35 H 6.340952 4.877893 5.741587 4.913143 6.511711 36 H 6.021093 5.792352 4.342326 6.410440 6.494740 37 H 6.910492 4.659011 5.957930 5.393331 7.551697 38 H 3.707475 5.653477 5.091711 5.580994 3.188965 39 H 4.605838 7.257928 3.369882 7.385674 4.197505 40 H 4.711246 8.512581 2.161110 9.970312 6.014909 41 H 5.593934 9.417496 2.143793 9.809655 5.321464 42 H 1.080347 6.925076 4.875343 8.200771 3.149627 43 H 7.618097 1.079845 9.810924 2.943215 8.516108 44 H 3.134324 8.550969 5.900637 8.600383 1.080344 45 H 9.173192 2.746517 11.342642 2.161853 9.651694 46 H 7.210114 4.023731 8.801610 2.145956 6.906253 47 H 10.885138 5.077513 13.182006 3.404453 10.989026 48 H 9.312437 5.884863 11.087674 3.404658 8.695738 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805045 6.145931 8.074118 7.524359 8.389760 33 H 5.744751 4.810727 6.817074 6.048028 6.948034 34 H 7.008044 6.345529 8.214033 7.654727 8.499840 35 H 6.208011 4.753247 7.158072 5.933549 7.041437 36 H 7.668586 6.415676 8.736028 7.653709 8.731077 37 H 6.494399 5.650583 7.607810 6.897209 7.785077 38 H 6.940084 5.166863 7.779493 6.241417 7.477362 39 H 8.778624 6.965432 9.658684 8.037777 9.330828 40 H 11.148110 10.201865 12.377763 11.529013 12.553623 41 H 11.191358 9.445581 12.119488 10.520479 11.815850 42 H 9.257220 8.434531 10.368272 9.638425 10.542355 43 H 2.931362 4.299555 4.260163 5.300617 5.284875 44 H 9.805613 8.155503 10.514853 8.989027 10.142726 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261785 3.316122 0.000000 34 H 9.863798 2.595876 1.778730 0.000000 35 H 8.290706 3.058536 4.274445 4.726639 0.000000 36 H 10.018344 2.494292 4.741464 4.533667 1.776111 37 H 9.103961 2.475914 4.896142 4.856741 1.774528 38 H 8.643492 4.034869 2.566635 3.477955 3.475486 39 H 10.481066 4.297688 4.508462 4.620041 3.511443 40 H 13.912681 4.513629 6.141317 4.679871 6.473329 41 H 12.961100 5.788887 6.573284 6.162814 5.545002 42 H 11.821783 4.754464 3.634866 2.541873 6.739237 43 H 6.625174 5.158062 4.668439 5.281211 5.936032 44 H 11.126480 6.907395 4.773585 5.187333 7.119397 45 H 4.584070 6.830941 6.002441 7.062417 6.641854 46 H 4.598855 5.583469 4.264816 5.810386 3.948667 47 H 2.674809 8.949362 7.732882 9.072838 8.159129 48 H 2.675666 8.055523 6.498084 8.157961 6.177733 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975370 4.812363 0.000000 39 H 3.135362 4.678224 2.401711 0.000000 40 H 4.986875 6.192078 6.023747 4.948128 0.000000 41 H 4.510859 6.278308 4.741084 2.495395 4.297308 42 H 6.247468 7.042230 4.523974 5.261190 4.306511 43 H 6.831428 5.626117 6.641809 8.315983 9.351587 44 H 7.182069 8.308154 3.713295 4.573595 6.813163 45 H 7.950692 6.658858 7.493773 9.290992 11.200002 46 H 5.620696 5.092335 4.207804 5.937771 9.433591 47 H 9.705376 8.495281 8.826153 10.719880 13.288438 48 H 7.922185 7.343333 6.295843 8.002686 11.857135 41 42 43 44 45 41 H 0.000000 42 H 6.049600 0.000000 43 H 10.460686 7.595455 0.000000 44 H 5.553257 4.165320 9.357846 0.000000 45 H 11.635335 9.351972 2.297312 10.328842 0.000000 46 H 8.421683 7.814598 4.764756 7.318324 4.294074 47 H 13.172888 11.222022 4.718016 11.487181 2.455936 48 H 10.455784 9.999549 6.316581 8.894889 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833376 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6008115581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5586726652 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3611 233. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 2 cycles NFock= 2 Conv=0.10D-07 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000383 -0.000002899 -0.000001890 2 9 0.000000280 -0.000001846 -0.000000401 3 9 -0.000000208 0.000001556 0.000000187 4 8 -0.000000182 0.000001297 0.000000472 5 7 0.000000237 -0.000000838 0.000002487 6 7 0.000000123 -0.000000265 -0.000001269 7 7 -0.000000136 0.000000398 0.000003122 8 7 0.000000357 -0.000000587 0.000004554 9 7 -0.000000336 0.000001706 -0.000000104 10 6 0.000000046 0.000000136 0.000000134 11 6 0.000000076 -0.000000309 -0.000001489 12 6 0.000000201 -0.000001151 0.000001185 13 6 0.000000006 0.000000554 0.000000078 14 6 -0.000000160 0.000000941 -0.000002531 15 6 0.000000000 -0.000000998 -0.000001442 16 6 0.000000016 -0.000000549 0.000000014 17 6 -0.000000369 0.000001879 0.000000228 18 6 0.000000305 -0.000001182 -0.000001359 19 6 -0.000000061 -0.000000138 -0.000000204 20 6 -0.000000348 0.000002225 0.000000447 21 6 0.000000092 -0.000001161 0.000003426 22 6 0.000000388 -0.000002617 -0.000001789 23 6 -0.000000109 0.000001238 0.000000116 24 6 0.000000025 -0.000000629 -0.000001163 25 6 -0.000000135 0.000000335 0.000004560 26 6 0.000000008 -0.000001458 -0.000001571 27 6 -0.000000145 0.000000753 -0.000000359 28 6 0.000000104 -0.000000943 -0.000001028 29 6 -0.000000449 0.000001455 -0.000000370 30 6 -0.000000201 0.000000568 -0.000000590 31 6 0.000000238 0.000001298 -0.000000580 32 1 0.000000135 -0.000001153 -0.000001812 33 1 0.000000196 -0.000001194 0.000001305 34 1 0.000000296 -0.000002116 0.000000843 35 1 -0.000000274 0.000001778 -0.000002228 36 1 -0.000000241 0.000001414 -0.000002548 37 1 -0.000000118 0.000000577 -0.000003638 38 1 -0.000000222 0.000001519 0.000001521 39 1 -0.000000374 0.000002696 0.000000545 40 1 0.000000158 -0.000001004 -0.000000309 41 1 -0.000000467 0.000003356 0.000000611 42 1 0.000000391 -0.000002387 0.000003006 43 1 0.000000483 -0.000003541 -0.000001799 44 1 -0.000000135 0.000001271 0.000005279 45 1 0.000000368 -0.000002480 -0.000001999 46 1 -0.000000175 0.000001416 -0.000000280 47 1 0.000000252 -0.000001427 -0.000001521 48 1 -0.000000320 0.000002509 0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005279 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000465 RMS 0.000000120 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 78 DE= -2.55D-11 DEPred=-9.86D-12 R= 2.58D+00 Trust test= 2.58D+00 RLast= 1.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00075 0.00291 0.00326 0.00501 0.00688 Eigenvalues --- 0.00873 0.01050 0.01191 0.01506 0.01518 Eigenvalues --- 0.01774 0.01891 0.01971 0.02099 0.02106 Eigenvalues --- 0.02150 0.02163 0.02182 0.02196 0.02208 Eigenvalues --- 0.02213 0.02220 0.02227 0.02249 0.02260 Eigenvalues --- 0.02276 0.02286 0.02313 0.02334 0.02477 Eigenvalues --- 0.02515 0.02758 0.02833 0.03150 0.03928 Eigenvalues --- 0.04986 0.05128 0.05330 0.05509 0.05621 Eigenvalues --- 0.05695 0.06007 0.06360 0.06486 0.07184 Eigenvalues --- 0.07806 0.08266 0.08398 0.09333 0.12362 Eigenvalues --- 0.14531 0.15046 0.15290 0.15930 0.15997 Eigenvalues --- 0.16000 0.16003 0.16006 0.16006 0.16016 Eigenvalues --- 0.16024 0.16087 0.16140 0.16307 0.17161 Eigenvalues --- 0.17703 0.19376 0.21198 0.21979 0.22137 Eigenvalues --- 0.22709 0.23093 0.23328 0.24081 0.24169 Eigenvalues --- 0.24226 0.24795 0.24925 0.25046 0.25104 Eigenvalues --- 0.25555 0.25917 0.25963 0.26607 0.27418 Eigenvalues --- 0.28556 0.29124 0.29750 0.31057 0.32155 Eigenvalues --- 0.32544 0.32862 0.33115 0.34510 0.34558 Eigenvalues --- 0.34628 0.34704 0.34880 0.35001 0.35357 Eigenvalues --- 0.35475 0.35489 0.35538 0.35572 0.35649 Eigenvalues --- 0.35719 0.35766 0.36008 0.36060 0.36190 Eigenvalues --- 0.36338 0.40374 0.41931 0.42335 0.42584 Eigenvalues --- 0.43478 0.43613 0.44742 0.45939 0.46155 Eigenvalues --- 0.46738 0.47102 0.47508 0.47811 0.47872 Eigenvalues --- 0.48383 0.48732 0.49524 0.50187 0.52010 Eigenvalues --- 0.52378 0.53620 0.54910 0.56462 0.60780 Eigenvalues --- 0.64272 0.65857 1.28176 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.38930361D-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: 0.46446 0.53554 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 -0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 -0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 -0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 -0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 -0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 -0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 0.00000 -0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 -0.00000 0.00000 0.00000 2.63583 R26 2.06069 0.00000 -0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 -0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 0.00000 2.62783 R31 2.04658 0.00000 0.00000 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0.00000 0.00000 -3.13696 D81 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00061 D82 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D83 3.13442 -0.00000 0.00000 -0.00000 -0.00000 3.13442 D84 -0.00711 -0.00000 -0.00000 0.00000 0.00000 -0.00711 D85 0.00341 -0.00000 -0.00000 0.00000 0.00000 0.00341 D86 -3.12311 0.00000 0.00000 0.00000 0.00000 -3.12311 D87 3.13051 -0.00000 -0.00000 -0.00000 -0.00000 3.13051 D88 0.00399 -0.00000 -0.00000 -0.00000 -0.00000 0.00399 D89 -2.92816 0.00000 0.00000 -0.00001 -0.00001 -2.92817 D90 0.21513 0.00000 0.00000 -0.00001 -0.00001 0.21512 D91 0.22845 0.00000 0.00000 -0.00001 -0.00001 0.22844 D92 -2.91145 0.00000 0.00000 -0.00001 -0.00000 -2.91145 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00069 -0.00000 -0.00000 0.00000 0.00000 0.00069 D95 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D96 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D97 3.13973 -0.00000 -0.00000 0.00000 0.00000 3.13973 D98 -0.00241 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00087 D117 -0.00146 -0.00000 -0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 -0.00000 0.00000 0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.047679D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758880 -1.708884 2.595359 2 9 0 -3.549894 -0.981854 1.771365 3 9 0 -6.992979 -0.952890 -1.393264 4 8 0 -0.814897 0.231200 -1.270374 5 7 0 -2.111723 2.017692 0.699437 6 7 0 1.553706 -1.055951 0.250847 7 7 0 -1.844006 2.724642 -0.423023 8 7 0 -3.651462 3.571099 0.627012 9 7 0 8.626133 1.001724 -1.667476 10 6 0 -1.512630 -0.224614 -0.138032 11 6 0 -0.879756 -1.584677 0.284815 12 6 0 -1.359970 0.815568 0.999486 13 6 0 -2.998399 -0.432615 -0.467551 14 6 0 -0.817422 -2.562688 -0.892888 15 6 0 0.487347 -1.413743 0.896250 16 6 0 -3.943221 -0.796304 0.490265 17 6 0 -3.470656 -0.255251 -1.767949 18 6 0 2.655982 -0.987367 1.076714 19 6 0 -5.286857 -0.977071 0.213087 20 6 0 -4.810292 -0.426556 -2.099267 21 6 0 -3.195476 2.528522 1.301683 22 6 0 2.413453 -1.305273 2.384414 23 6 0 -5.696583 -0.784499 -1.096940 24 6 0 3.950456 -0.574594 0.500785 25 6 0 -2.794230 3.643726 -0.420068 26 6 0 5.148898 -0.723939 1.209481 27 6 0 3.985171 -0.018214 -0.783536 28 6 0 6.353255 -0.318234 0.657525 29 6 0 5.184390 0.388966 -1.346571 30 6 0 6.374173 0.241656 -0.625169 31 6 0 7.619623 0.661816 -1.202074 32 1 0 -1.533295 -2.001979 1.055940 33 1 0 -0.304784 1.077917 1.097320 34 1 0 -1.724094 0.427688 1.949754 35 1 0 -0.155893 -2.177022 -1.669269 36 1 0 -1.812399 -2.713201 -1.318456 37 1 0 -0.436371 -3.529172 -0.554831 38 1 0 -1.006744 1.179332 -1.369377 39 1 0 -2.756420 0.018039 -2.534814 40 1 0 -5.984387 -1.255937 0.992392 41 1 0 -5.164707 -0.286473 -3.113106 42 1 0 -3.603676 2.118383 2.213993 43 1 0 3.097925 -1.312034 3.219588 44 1 0 -2.863476 4.390508 -1.197671 45 1 0 5.150319 -1.171887 2.197010 46 1 0 3.058062 0.092257 -1.333354 47 1 0 7.277064 -0.438515 1.211746 48 1 0 5.203464 0.821520 -2.340435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446692 0.000000 3 F 8.750540 4.676596 0.000000 4 O 4.602671 4.266601 6.291731 0.000000 5 N 5.071710 3.494945 6.085263 2.958626 0.000000 6 N 2.560235 5.325805 8.703996 3.095343 4.804569 7 N 5.961693 4.632872 6.401370 2.827423 1.353280 8 N 7.155677 4.695661 5.976097 4.775049 2.188405 9 N 9.349483 12.806867 15.743328 9.480741 11.042464 10 C 3.851524 2.893035 5.669234 1.405986 2.467428 11 C 2.835343 3.114942 6.370761 2.391700 3.829715 12 C 3.661856 2.936374 6.370518 2.406419 1.449229 13 C 5.012726 2.370349 4.133316 2.419268 2.855181 14 C 3.921934 4.130821 6.401510 2.819275 5.019023 15 C 1.745798 4.153513 7.836424 3.015946 4.309135 16 C 5.232014 1.352905 3.587928 3.733902 3.364032 17 C 6.248238 3.613997 3.610243 2.745409 3.619525 18 C 2.534929 6.244636 9.960142 4.363568 5.648338 19 C 6.539243 2.333515 2.343459 4.864052 4.391654 20 C 7.395914 4.108375 2.353634 4.133145 4.592316 21 C 5.938529 3.559347 5.814121 4.190504 1.340958 22 C 1.716103 6.003494 10.142780 5.112775 5.861609 23 C 7.494034 3.588090 1.340450 4.989247 4.891878 24 C 3.982462 7.618102 11.112574 5.147319 6.596167 25 C 7.097029 5.173915 6.301229 4.035606 2.088803 26 C 4.707763 8.720735 12.419818 6.529075 7.777744 27 C 4.968324 8.014570 11.034726 4.831136 6.596683 28 C 6.081623 9.987662 13.517785 7.443190 8.781466 29 C 6.286885 9.374881 12.251167 6.001845 7.750623 30 C 6.760763 10.282386 13.442384 7.217972 8.770365 31 C 8.192100 11.674806 14.702788 8.445781 10.007658 32 H 2.776649 2.370477 6.075141 3.303774 4.076693 33 H 3.337927 3.902273 7.420185 2.565759 2.075214 34 H 3.338697 2.313478 6.390847 3.351786 2.059529 35 H 4.386685 4.978517 6.951290 2.528425 5.199198 36 H 4.789371 3.945054 5.471993 3.109151 5.151974 37 H 3.829591 4.646939 7.094315 3.846515 5.928549 38 H 5.213286 4.582859 6.354680 0.972400 2.490746 39 H 6.454321 4.491387 4.493804 2.326748 3.856763 40 H 6.945956 2.570734 2.607768 5.835693 5.079370 41 H 8.348575 5.191265 2.597027 4.752315 5.400498 42 H 5.815952 3.132137 5.825153 4.845571 2.128366 43 H 2.453220 6.811746 11.101070 6.152358 6.676726 44 H 8.044322 6.176456 6.755957 4.637004 3.129602 45 H 4.442048 8.712692 12.664822 7.040966 8.071765 46 H 4.895419 7.379572 10.105412 3.875962 5.879303 47 H 6.783431 10.855018 14.514985 8.490540 9.718267 48 H 7.107695 9.837700 12.361186 6.141187 8.011467 6 7 8 9 10 6 N 0.000000 7 N 5.127517 0.000000 8 N 6.974587 2.255207 0.000000 9 N 7.611387 10.683675 12.751694 0.000000 10 C 3.200745 2.981466 4.423497 10.326550 0.000000 11 C 2.490471 4.472252 5.863572 10.043049 1.558557 12 C 3.542957 2.429483 3.603141 10.337775 1.548945 13 C 4.650409 3.361974 4.201699 11.773992 1.536019 14 C 3.033255 5.406524 6.925693 10.123524 2.553373 15 C 1.296797 4.929697 6.484664 8.868315 2.546306 16 C 5.508261 4.199745 4.379273 12.879340 2.574754 17 C 5.473653 3.651654 4.517685 12.162335 2.547829 18 C 1.379047 6.023132 7.795235 6.865112 4.408484 19 C 6.841122 5.095148 4.850948 14.178273 3.864487 20 C 6.813196 4.640980 4.975613 13.519021 3.842108 21 C 6.042138 2.199896 1.322903 12.284032 3.533342 22 C 2.313749 6.499836 7.978136 7.767718 4.790062 23 C 7.379492 5.254577 5.111336 14.444940 4.328791 24 C 2.457353 6.731580 8.659784 5.389628 5.511432 25 C 6.437518 1.321988 1.355175 11.788167 4.084862 26 C 3.735588 7.966084 9.809840 4.831766 6.814769 27 C 2.838814 6.452328 8.555172 4.833234 5.539413 28 C 4.872913 8.810322 10.734160 3.509116 7.906569 29 C 4.221540 7.463690 9.596524 3.510562 6.832798 30 C 5.068342 8.587465 10.637974 2.595271 7.915578 31 C 6.469702 9.717121 11.783328 1.159827 9.236666 32 H 3.327570 4.962339 5.977441 10.938611 2.141267 33 H 2.953624 2.718887 4.199690 9.349395 2.163695 34 H 3.978874 3.304609 3.917324 10.979119 2.197513 35 H 2.804705 5.331900 7.108642 9.339614 2.827953 36 H 4.066922 5.511165 6.830770 11.085370 2.770619 37 H 3.275110 6.411629 7.883362 10.192937 3.500308 38 H 3.765305 1.996140 4.086642 9.639125 1.934734 39 H 5.243143 3.552162 4.839677 11.457854 2.711172 40 H 7.577119 5.915333 5.373669 15.021292 4.726319 41 H 7.552837 5.227850 5.582047 13.926111 4.710898 42 H 6.366233 3.227668 2.152016 12.879478 3.923535 43 H 3.356131 7.347520 8.724716 7.732914 5.806318 44 H 7.160560 2.101073 2.149841 11.988148 4.924121 45 H 4.091041 8.424256 10.120877 5.633837 7.123527 46 H 2.468028 5.638122 7.807886 5.651742 4.735021 47 H 5.836213 9.791422 11.655539 3.490587 8.895301 48 H 4.853903 7.547528 9.735278 3.492851 7.144992 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526252 2.528756 0.000000 14 C 1.532114 3.909993 3.078114 0.000000 15 C 1.507329 2.897078 3.869495 2.494696 0.000000 16 C 3.169946 3.087171 1.393689 3.847576 4.491768 17 C 3.562861 3.641476 1.394819 3.623486 4.909770 18 C 3.672238 4.402773 5.887659 4.292494 2.217508 19 C 4.449367 4.387758 2.448824 4.869621 5.830851 20 C 4.740696 4.801027 2.438337 4.686301 6.165438 21 C 4.828559 2.528758 3.455048 6.032553 5.410084 22 C 3.915560 4.544745 6.179270 4.770781 2.436449 23 C 5.074579 5.075572 2.792875 5.197096 6.527614 24 C 4.939419 5.511975 7.017437 5.350467 3.585204 25 C 5.612332 3.474294 4.081727 6.530766 6.170854 26 C 6.159590 6.691751 8.323206 6.587710 4.722711 27 C 5.221369 5.696041 7.002987 5.436102 4.123585 28 C 7.352499 7.803607 9.419783 7.672025 5.972103 29 C 6.582595 6.965243 8.270775 6.703718 5.508377 30 C 7.535453 7.923752 9.398117 7.723669 6.301570 31 C 8.916110 9.246815 10.699518 9.037519 7.718825 32 H 1.093567 2.823437 2.632577 2.150535 2.110573 33 H 2.842564 1.091703 3.462093 4.180638 2.622265 34 H 2.744912 1.089057 2.864845 4.224336 3.064508 35 H 2.166401 4.186603 3.544986 1.090471 2.752860 36 H 2.171144 4.246146 2.707714 1.092585 3.447078 37 H 2.163945 4.705921 4.019984 1.092507 2.726524 38 H 3.223698 2.422521 2.716313 3.776983 3.753587 39 H 3.747115 3.882962 2.129605 3.621573 4.933986 40 H 5.163912 5.067190 3.424239 5.653265 6.474371 41 H 5.620677 5.709985 3.422457 5.386039 7.020782 42 H 4.985391 2.864712 3.750283 6.271232 5.563167 43 H 4.950675 5.415568 7.178687 5.814339 3.496193 44 H 6.468056 4.457379 4.879937 7.254390 7.021527 45 H 6.339455 6.911432 8.605116 6.862633 4.847038 46 H 4.575696 5.048200 6.140507 4.718275 3.721256 47 H 8.288945 8.730185 10.411782 8.629154 6.866649 48 H 7.048922 7.364358 8.505946 7.056864 6.141196 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627964 6.794394 0.000000 19 C 1.383786 2.782824 7.989659 0.000000 20 C 2.755758 1.390590 8.133056 2.424285 0.000000 21 C 3.503140 4.153042 6.830201 4.224701 4.786082 22 C 6.652379 7.277871 1.367467 8.007319 8.547399 23 C 2.365087 2.384347 8.633149 1.386048 1.385025 24 C 7.896796 7.766726 1.475716 9.250551 9.139632 25 C 4.675763 4.180473 7.306996 5.288274 4.842666 26 C 9.120808 9.131345 2.510309 10.486270 10.498653 27 C 8.067676 7.524268 2.483249 9.374602 8.902700 28 C 10.308925 10.119097 3.780646 11.667210 11.499409 29 C 9.385740 8.689212 3.762904 10.674531 10.056107 30 C 10.429294 9.923383 4.269876 11.754471 11.300961 31 C 11.776650 11.142509 5.705296 13.086858 12.509688 32 H 2.753431 3.844318 4.310442 3.981214 4.814145 33 H 4.137565 4.473237 3.609981 5.461309 5.725488 34 H 2.924515 4.163916 4.685045 4.205074 5.162259 35 H 4.573163 3.832831 4.106378 5.595528 4.991238 36 H 3.389155 2.998897 5.355537 4.175120 3.850425 37 H 4.567142 4.625700 4.322656 5.534449 5.580563 38 H 3.998038 2.878845 4.908514 5.047141 4.192683 39 H 3.350038 1.083006 6.583925 3.865787 2.146102 40 H 2.151686 3.865191 8.644953 1.082420 3.409505 41 H 3.838781 2.163384 8.899945 3.399324 1.083099 42 H 3.403224 4.637639 7.079718 4.051983 5.151393 43 H 7.569209 8.314961 2.211930 8.913800 9.571530 44 H 5.560395 4.719847 8.034848 6.055899 5.273241 45 H 9.259941 9.533223 2.740589 10.625843 10.873237 46 H 7.289244 6.552388 2.671270 8.554099 7.922549 47 H 11.249148 11.154625 4.655520 12.615049 12.532642 48 H 9.710410 8.759426 4.630188 10.945421 10.094116 21 22 23 24 25 21 C 0.000000 22 C 6.879707 0.000000 23 C 4.794271 8.841024 0.000000 24 C 7.831673 2.538568 9.780702 0.000000 25 C 2.090241 7.712177 5.337695 8.008307 0.000000 26 C 8.956315 3.033328 11.088178 1.400292 9.210061 27 C 7.899094 3.763339 9.717087 1.400087 7.713767 28 C 9.984849 4.413438 12.185818 2.421515 10.026705 29 C 9.045059 4.946594 10.946913 2.421522 8.666617 30 C 10.026001 5.209403 12.123478 2.794359 9.781399 31 C 11.256987 6.620917 13.394932 4.229802 10.860555 32 H 4.832046 4.222210 4.842532 5.693606 5.970138 33 H 3.240697 3.837319 6.111863 4.603663 3.883707 34 H 2.645461 4.506814 5.150962 5.941767 4.135717 35 H 6.340959 4.877892 5.741596 4.913146 6.511715 36 H 6.021104 5.792352 4.342332 6.410443 6.494738 37 H 6.910496 4.659011 5.957931 5.393339 7.551697 38 H 3.707482 5.653491 5.091703 5.581003 3.188970 39 H 4.605866 7.257930 3.369882 7.385679 4.197521 40 H 4.711244 8.512571 2.161109 9.970306 6.014886 41 H 5.593964 9.417494 2.143793 9.809659 5.321473 42 H 1.080347 6.925049 4.875373 8.200738 3.149627 43 H 7.618079 1.079845 9.810917 2.943215 8.516112 44 H 3.134324 8.550979 5.900622 8.600387 1.080344 45 H 9.173163 2.746516 11.342639 2.161853 9.651688 46 H 7.210100 4.023731 8.801613 2.145956 6.906254 47 H 10.885103 5.077512 13.182005 3.404454 10.989016 48 H 9.312415 5.884863 11.087678 3.404658 8.695733 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720269 3.721136 2.454036 2.454727 1.435444 32 H 6.805047 6.145930 8.074120 7.524359 8.389760 33 H 5.744730 4.810701 6.817048 6.047999 6.948005 34 H 7.008014 6.345503 8.214001 7.654698 8.499809 35 H 6.208015 4.753249 7.158077 5.933553 7.041442 36 H 7.668591 6.415677 8.736034 7.653711 8.731082 37 H 6.494410 5.650589 7.607822 6.897218 7.785088 38 H 6.940093 5.166870 7.779501 6.241422 7.477368 39 H 8.778629 6.965439 9.658690 8.037784 9.330835 40 H 11.148102 10.201861 12.377756 11.529008 12.553617 41 H 11.191362 9.445588 12.119494 10.520488 11.815858 42 H 9.257180 8.434502 10.368229 9.638392 10.542315 43 H 2.931361 4.299555 4.260162 5.300618 5.284875 44 H 9.805615 8.155508 10.514853 8.989030 10.142726 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261754 3.316129 0.000000 34 H 9.863766 2.595879 1.778730 0.000000 35 H 8.290712 3.058536 4.274437 4.726636 0.000000 36 H 10.018349 2.494293 4.741462 4.533672 1.776111 37 H 9.103974 2.475913 4.896140 4.856739 1.774528 38 H 8.643496 4.034868 2.566638 3.477958 3.475485 39 H 10.481074 4.297676 4.508465 4.620049 3.511439 40 H 13.912675 4.513628 6.141317 4.679875 6.473344 41 H 12.961110 5.788874 6.573287 6.162824 5.545004 42 H 11.821740 4.754466 3.634861 2.541870 6.739246 43 H 6.625174 5.158062 4.668439 5.281191 5.936031 44 H 11.126479 6.907389 4.773588 5.187332 7.119400 45 H 4.584070 6.830944 6.002424 7.062388 6.641859 46 H 4.598855 5.583467 4.264791 5.810363 3.948666 47 H 2.674809 8.949364 7.732857 9.072805 8.159136 48 H 2.675667 8.055522 6.498054 8.157934 6.177736 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975361 4.812361 0.000000 39 H 3.135343 4.678211 2.401710 0.000000 40 H 4.986895 6.192090 6.023738 4.948128 0.000000 41 H 4.510848 6.278298 4.741079 2.495395 4.297308 42 H 6.247486 7.042236 4.523982 5.261221 4.306522 43 H 6.831428 5.626117 6.641824 8.315985 9.351575 44 H 7.182064 8.308153 3.713298 4.573608 6.813134 45 H 7.950698 6.658868 7.493783 9.290996 11.199993 46 H 5.620694 5.092338 4.207812 5.937778 9.433589 47 H 9.705383 8.495295 8.826160 10.719886 13.288430 48 H 7.922186 7.343340 6.295846 8.002695 11.857132 41 42 43 44 45 41 H 0.000000 42 H 6.049639 0.000000 43 H 10.460683 7.595423 0.000000 44 H 5.553261 4.165320 9.357856 0.000000 45 H 11.635336 9.351930 2.297309 10.328843 0.000000 46 H 8.421691 7.814576 4.764757 7.318332 4.294074 47 H 13.172894 11.221975 4.718015 11.487180 2.455936 48 H 10.455795 9.999519 6.316582 8.894893 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833377 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6012480674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5591091732 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1380 814. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1380 814. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000400 -0.000002745 -0.000001871 2 9 0.000000240 -0.000001915 -0.000000378 3 9 -0.000000440 0.000001535 0.000000083 4 8 -0.000000270 0.000001376 0.000000404 5 7 -0.000000281 -0.000000561 0.000002892 6 7 -0.000000305 -0.000000356 -0.000001227 7 7 -0.000000037 0.000000329 0.000003343 8 7 0.000000027 -0.000000850 0.000004470 9 7 -0.000000387 0.000001633 -0.000000138 10 6 -0.000000069 0.000000149 0.000000159 11 6 0.000000059 -0.000000330 -0.000001434 12 6 0.000000193 -0.000001092 0.000001043 13 6 -0.000000263 0.000000400 0.000000147 14 6 -0.000000201 0.000000998 -0.000002544 15 6 0.000000392 -0.000000934 -0.000001648 16 6 0.000000356 -0.000000416 -0.000000398 17 6 -0.000000130 0.000001962 0.000000531 18 6 -0.000000004 -0.000001190 -0.000001355 19 6 -0.000000137 -0.000000219 -0.000000216 20 6 -0.000000312 0.000002301 0.000000287 21 6 0.000000553 -0.000001699 0.000003296 22 6 0.000000365 -0.000002728 -0.000001484 23 6 0.000000023 0.000001181 0.000000424 24 6 0.000000218 -0.000000643 -0.000001128 25 6 0.000000171 0.000000721 0.000004431 26 6 0.000000403 -0.000001313 -0.000001496 27 6 -0.000000113 0.000000858 -0.000000711 28 6 -0.000000011 -0.000000751 -0.000001486 29 6 0.000000075 0.000001363 -0.000000147 30 6 -0.000000113 0.000000565 -0.000000609 31 6 -0.000000170 0.000001195 -0.000000342 32 1 0.000000221 -0.000001219 -0.000001794 33 1 0.000000196 -0.000001189 0.000001337 34 1 0.000000296 -0.000002067 0.000000778 35 1 -0.000000310 0.000001745 -0.000002190 36 1 -0.000000234 0.000001412 -0.000002554 37 1 -0.000000112 0.000000554 -0.000003662 38 1 -0.000000088 0.000001432 0.000001539 39 1 -0.000000382 0.000002754 0.000000577 40 1 0.000000187 -0.000001050 -0.000000300 41 1 -0.000000513 0.000003399 0.000000570 42 1 0.000000336 -0.000002297 0.000002862 43 1 0.000000513 -0.000003548 -0.000001806 44 1 -0.000000170 0.000001334 0.000005265 45 1 0.000000322 -0.000002491 -0.000001928 46 1 -0.000000258 0.000001399 -0.000000289 47 1 0.000000151 -0.000001435 -0.000001508 48 1 -0.000000384 0.000002446 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005265 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000076 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 DE= -3.82D-11 DEPred=-3.05D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00135 0.00266 0.00317 0.00454 0.00614 Eigenvalues --- 0.00896 0.00986 0.01169 0.01485 0.01497 Eigenvalues --- 0.01753 0.01860 0.01957 0.02084 0.02101 Eigenvalues --- 0.02152 0.02162 0.02174 0.02195 0.02209 Eigenvalues --- 0.02212 0.02216 0.02223 0.02248 0.02258 Eigenvalues --- 0.02274 0.02284 0.02298 0.02320 0.02492 Eigenvalues --- 0.02519 0.02742 0.02781 0.03032 0.03914 Eigenvalues --- 0.04955 0.05185 0.05288 0.05498 0.05620 Eigenvalues --- 0.05691 0.05950 0.06367 0.06488 0.06927 Eigenvalues --- 0.07850 0.08271 0.08397 0.09347 0.12405 Eigenvalues --- 0.13695 0.14799 0.15296 0.15923 0.15972 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16013 Eigenvalues --- 0.16018 0.16080 0.16138 0.16334 0.17081 Eigenvalues --- 0.17584 0.19364 0.20617 0.21487 0.21989 Eigenvalues --- 0.22663 0.22785 0.23301 0.23899 0.24054 Eigenvalues --- 0.24234 0.24716 0.24865 0.24994 0.25061 Eigenvalues --- 0.25376 0.25906 0.25999 0.26512 0.27421 Eigenvalues --- 0.28508 0.29143 0.29661 0.31053 0.32039 Eigenvalues --- 0.32467 0.32720 0.33200 0.34504 0.34551 Eigenvalues --- 0.34624 0.34695 0.34880 0.35067 0.35185 Eigenvalues --- 0.35469 0.35485 0.35490 0.35604 0.35638 Eigenvalues --- 0.35712 0.35786 0.35986 0.36054 0.36135 Eigenvalues --- 0.36516 0.40075 0.42006 0.42224 0.42590 Eigenvalues --- 0.42906 0.43537 0.44213 0.45752 0.46081 Eigenvalues --- 0.46695 0.47099 0.47480 0.47820 0.47859 Eigenvalues --- 0.48138 0.48623 0.49578 0.50132 0.52028 Eigenvalues --- 0.52390 0.53493 0.54970 0.56490 0.60962 Eigenvalues --- 0.64401 0.66081 1.28053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-7.98666277D-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= 1.34879107D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 0.00000 0.00000 1.87569 A3 2.09721 -0.00000 0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 0.00000 0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 0.00000 0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 -0.00000 0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 -0.00000 0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A22 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A25 1.94837 -0.00000 0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 0.00000 0.00000 0.00000 0.00000 2.03128 A30 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A31 1.92868 -0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18366 -0.00000 0.00000 -0.00000 -0.00000 2.18366 A39 2.08228 0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 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0.00000 2.11133 A59 2.25062 0.00000 0.00000 -0.00000 -0.00000 2.25062 A60 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 A61 2.08445 -0.00000 0.00000 -0.00000 -0.00000 2.08445 A62 2.13027 -0.00000 0.00000 0.00000 0.00000 2.13027 A63 2.12162 0.00000 0.00000 -0.00000 -0.00000 2.12162 A64 2.08392 0.00000 0.00000 -0.00000 -0.00000 2.08392 A65 2.07764 -0.00000 0.00000 0.00000 0.00000 2.07764 A66 2.00330 -0.00000 0.00000 -0.00000 -0.00000 2.00330 A67 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10725 -0.00000 0.00000 -0.00000 -0.00000 2.10725 A70 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A71 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A72 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A75 2.08884 0.00000 0.00000 -0.00000 -0.00000 2.08884 A76 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A77 2.09460 -0.00000 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3.13338 D120 -0.00525 0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.264717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758889 -1.708855 2.595377 2 9 0 -3.549903 -0.981871 1.771361 3 9 0 -6.992969 -0.952905 -1.393289 4 8 0 -0.814891 0.231205 -1.270355 5 7 0 -2.111736 2.017698 0.699440 6 7 0 1.553708 -1.055942 0.250856 7 7 0 -1.843995 2.724654 -0.423010 8 7 0 -3.651493 3.571085 0.626973 9 7 0 8.626135 1.001698 -1.667502 10 6 0 -1.512631 -0.224609 -0.138018 11 6 0 -0.879754 -1.584669 0.284837 12 6 0 -1.359985 0.815575 0.999500 13 6 0 -2.998397 -0.432616 -0.467547 14 6 0 -0.817421 -2.562687 -0.892861 15 6 0 0.487350 -1.413728 0.896266 16 6 0 -3.943222 -0.796317 0.490260 17 6 0 -3.470646 -0.255244 -1.767947 18 6 0 2.655987 -0.987356 1.076719 19 6 0 -5.286856 -0.977089 0.213072 20 6 0 -4.810279 -0.426554 -2.099274 21 6 0 -3.195514 2.528511 1.301654 22 6 0 2.413463 -1.305253 2.384423 23 6 0 -5.696575 -0.784509 -1.096955 24 6 0 3.950460 -0.574591 0.500783 25 6 0 -2.794229 3.643729 -0.420080 26 6 0 5.148910 -0.723985 1.209455 27 6 0 3.985166 -0.018170 -0.783520 28 6 0 6.353267 -0.318286 0.657493 29 6 0 5.184385 0.389005 -1.346561 30 6 0 6.374176 0.241645 -0.625182 31 6 0 7.619625 0.661797 -1.202094 32 1 0 -1.533290 -2.001967 1.055966 33 1 0 -0.304801 1.077927 1.097346 34 1 0 -1.724119 0.427696 1.949765 35 1 0 -0.155895 -2.177023 -1.669246 36 1 0 -1.812399 -2.713205 -1.318425 37 1 0 -0.436367 -3.529167 -0.554800 38 1 0 -1.006732 1.179339 -1.369357 39 1 0 -2.756407 0.018055 -2.534805 40 1 0 -5.984389 -1.255964 0.992372 41 1 0 -5.164689 -0.286464 -3.113115 42 1 0 -3.603737 2.118365 2.213951 43 1 0 3.097939 -1.312008 3.219593 44 1 0 -2.863461 4.390513 -1.197681 45 1 0 5.150337 -1.171968 2.196968 46 1 0 3.058050 0.092338 -1.333321 47 1 0 7.277082 -0.438606 1.211695 48 1 0 5.203452 0.821590 -2.340411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446706 0.000000 3 F 8.750555 4.676596 0.000000 4 O 4.602662 4.266601 6.291730 0.000000 5 N 5.071711 3.494961 6.085263 2.958624 0.000000 6 N 2.560236 5.325811 8.703994 3.095334 4.804577 7 N 5.961683 4.632895 6.401392 2.827426 1.353280 8 N 7.155686 4.695674 5.976069 4.775035 2.188405 9 N 9.349481 12.806882 15.743318 9.480736 11.042488 10 C 3.851524 2.893035 5.669234 1.405986 2.467428 11 C 2.835343 3.114935 6.370763 2.391699 3.829715 12 C 3.661857 2.936380 6.370516 2.406420 1.449229 13 C 5.012732 2.370349 4.133316 2.419268 2.855182 14 C 3.921935 4.130801 6.401501 2.819280 5.019023 15 C 1.745798 4.153518 7.836427 3.015938 4.309138 16 C 5.232026 1.352905 3.587928 3.733902 3.364042 17 C 6.248243 3.613997 3.610243 2.745408 3.619517 18 C 2.534929 6.244648 9.960144 4.363558 5.648351 19 C 6.539257 2.333515 2.343459 4.864052 4.391661 20 C 7.395923 4.108375 2.353634 4.133144 4.592309 21 C 5.938543 3.559354 5.814089 4.190491 1.340958 22 C 1.716103 6.003512 10.142791 5.112765 5.861619 23 C 7.494047 3.588090 1.340451 4.989246 4.891878 24 C 3.982462 7.618116 11.112572 5.147311 6.596184 25 C 7.097026 5.173938 6.301237 4.035600 2.088803 26 C 4.707763 8.720757 12.419819 6.529071 7.777784 27 C 4.968322 8.014575 11.034718 4.831122 6.596677 28 C 6.081623 9.987684 13.517783 7.443187 8.781506 29 C 6.286883 9.374888 12.251157 6.001834 7.750622 30 C 6.760762 10.282400 13.442376 7.217966 8.770387 31 C 8.192098 11.674821 14.702779 8.445776 10.007681 32 H 2.776650 2.370468 6.075152 3.303774 4.076692 33 H 3.337917 3.902276 7.420184 2.565763 2.075213 34 H 3.338712 2.313482 6.390841 3.351787 2.059529 35 H 4.386686 4.978500 6.951273 2.528429 5.199199 36 H 4.789372 3.945025 5.471980 3.109161 5.151973 37 H 3.829593 4.646919 7.094309 3.846517 5.928549 38 H 5.213271 4.582866 6.354689 0.972400 2.490743 39 H 6.454323 4.491387 4.493804 2.326747 3.856749 40 H 6.945972 2.570734 2.607768 5.835693 5.079381 41 H 8.348584 5.191265 2.597027 4.752314 5.400487 42 H 5.815978 3.132131 5.825098 4.845557 2.128366 43 H 2.453221 6.811768 11.101084 6.152348 6.676738 44 H 8.044314 6.176482 6.755976 4.636999 3.129602 45 H 4.442049 8.712718 12.664826 7.040964 8.071819 46 H 4.895417 7.379568 10.105400 3.875941 5.879270 47 H 6.783432 10.855044 14.514985 8.490539 9.718319 48 H 7.107693 9.837702 12.361171 6.141175 8.011451 6 7 8 9 10 6 N 0.000000 7 N 5.127512 0.000000 8 N 6.974593 2.255207 0.000000 9 N 7.611387 10.683677 12.751725 0.000000 10 C 3.200745 2.981472 4.423486 10.326554 0.000000 11 C 2.490470 4.472256 5.863564 10.043050 1.558557 12 C 3.542971 2.429482 3.603140 10.337801 1.548945 13 C 4.650408 3.361991 4.201682 11.773992 1.536019 14 C 3.033252 5.406532 6.925678 10.123519 2.553373 15 C 1.296797 4.929692 6.484666 8.868314 2.546306 16 C 5.508263 4.199768 4.379268 12.879345 2.574754 17 C 5.473647 3.651664 4.517648 12.162323 2.547829 18 C 1.379048 6.023126 7.795252 6.865111 4.408486 19 C 6.841122 5.095173 4.850939 14.178274 3.864487 20 C 6.813191 4.640993 4.975573 13.519007 3.842108 21 C 6.042151 2.199896 1.322903 12.284072 3.533330 22 C 2.313750 6.499828 7.978156 7.767716 4.790063 23 C 7.379490 5.254598 5.111310 14.444932 4.328791 24 C 2.457353 6.731576 8.659806 5.389627 5.511435 25 C 6.437516 1.321988 1.355175 11.788176 4.084861 26 C 3.735584 7.966102 9.809893 4.831765 6.814778 27 C 2.838820 6.452300 8.555162 4.833233 5.539410 28 C 4.872911 8.810339 10.734214 3.509115 7.906577 29 C 4.221544 7.463667 9.596520 3.510561 6.832797 30 C 5.068342 8.587464 10.638002 2.595271 7.915582 31 C 6.469702 9.717121 11.783359 1.159827 9.236670 32 H 3.327570 4.962344 5.977435 10.938610 2.141267 33 H 2.953641 2.718880 4.199694 9.349428 2.163696 34 H 3.978896 3.304609 3.917325 10.979155 2.197513 35 H 2.804703 5.331906 7.108627 9.339610 2.827952 36 H 4.066920 5.511177 6.830749 11.085366 2.770619 37 H 3.275106 6.411635 7.883350 10.192928 3.500308 38 H 3.765292 1.996142 4.086630 9.639116 1.934735 39 H 5.243135 3.552162 4.839632 11.457837 2.711172 40 H 7.577121 5.915361 5.373669 15.021297 4.726319 41 H 7.552831 5.227859 5.581998 13.926090 4.710898 42 H 6.366254 3.227667 2.152016 12.879533 3.923519 43 H 3.356132 7.347511 8.724741 7.732909 5.806320 44 H 7.160552 2.101074 2.149842 11.988144 4.924122 45 H 4.091034 8.424288 10.120951 5.633837 7.123538 46 H 2.468038 5.638067 7.807842 5.651741 4.735012 47 H 5.836209 9.791451 11.655611 3.490587 8.895312 48 H 4.853909 7.547489 9.735253 3.492850 7.144988 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078108 0.000000 15 C 1.507329 2.897084 3.869496 2.494696 0.000000 16 C 3.169942 3.087173 1.393689 3.847561 4.491772 17 C 3.562866 3.641471 1.394819 3.623489 4.909771 18 C 3.672237 4.402789 5.887661 4.292490 2.217508 19 C 4.449365 4.387759 2.448824 4.869606 5.830855 20 C 4.740700 4.801023 2.438337 4.686301 6.165440 21 C 4.828552 2.528758 3.455026 6.032538 5.410090 22 C 3.915560 4.544758 6.179276 4.770779 2.436449 23 C 5.074580 5.075570 2.792875 5.197087 6.527617 24 C 4.939419 5.511996 7.017438 5.350463 3.585204 25 C 5.612331 3.474293 4.081730 6.530764 6.170850 26 C 6.159585 6.691789 8.323211 6.587690 4.722708 27 C 5.221375 5.696045 7.002982 5.436116 4.123588 28 C 7.352496 7.803644 9.419788 7.672007 5.972100 29 C 6.582600 6.965252 8.270770 6.703730 5.508380 30 C 7.535453 7.923776 9.398116 7.723664 6.301569 31 C 8.916110 9.246840 10.699518 9.037514 7.718825 32 H 1.093566 2.823432 2.632583 2.150535 2.110573 33 H 2.842562 1.091703 3.462093 4.180643 2.622267 34 H 2.744914 1.089057 2.864842 4.224335 3.064522 35 H 2.166401 4.186607 3.544976 1.090471 2.752860 36 H 2.171144 4.246145 2.707706 1.092585 3.447078 37 H 2.163945 4.705922 4.019980 1.092507 2.726523 38 H 3.223696 2.422518 2.716319 3.776988 3.753575 39 H 3.747123 3.882955 2.129605 3.621585 4.933985 40 H 5.163908 5.067193 3.424239 5.653246 6.474375 41 H 5.620683 5.709980 3.422457 5.386043 7.020784 42 H 4.985380 2.864712 3.750249 6.271210 5.563179 43 H 4.950675 5.415581 7.178694 5.814337 3.496194 44 H 6.468055 4.457378 4.879946 7.254390 7.021521 45 H 6.339445 6.911479 8.605123 6.862599 4.847032 46 H 4.575706 5.048184 6.140496 4.718308 3.721262 47 H 8.288939 8.730230 10.411789 8.629128 6.866645 48 H 7.048930 7.364357 8.505938 7.056886 6.141201 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627971 6.794391 0.000000 19 C 1.383786 2.782825 7.989665 0.000000 20 C 2.755757 1.390590 8.133054 2.424285 0.000000 21 C 3.503128 4.153004 6.830226 4.224683 4.786041 22 C 6.652391 7.277872 1.367467 8.007331 8.547403 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896803 7.766720 1.475716 9.250556 9.139626 25 C 4.675779 4.180464 7.306997 5.288291 4.842660 26 C 9.120820 9.131341 2.510309 10.486279 10.498648 27 C 8.067675 7.524257 2.483249 9.374599 8.902688 28 C 10.308937 10.119091 3.780646 11.667219 11.499402 29 C 9.385740 8.689199 3.762904 10.674528 10.056094 30 C 10.429299 9.923373 4.269876 11.754473 11.300950 31 C 11.776655 11.142498 5.705296 13.086859 12.509675 32 H 2.753433 3.844330 4.310442 3.981219 4.814159 33 H 4.137566 4.473235 3.609998 5.461310 5.725485 34 H 2.924514 4.163910 4.685073 4.205070 5.162252 35 H 4.573146 3.832826 4.106374 5.595509 4.991229 36 H 3.389131 2.998904 5.355533 4.175097 3.850427 37 H 4.567128 4.625705 4.322650 5.534436 5.580566 38 H 3.998045 2.878850 4.908499 5.047150 4.192689 39 H 3.350037 1.083006 6.583917 3.865787 2.146103 40 H 2.151686 3.865191 8.644962 1.082420 3.409506 41 H 3.838781 2.163384 8.899940 3.399324 1.083100 42 H 3.403194 4.637590 7.079756 4.051942 5.151336 43 H 7.569224 8.314964 2.211930 8.913817 9.571536 44 H 5.560416 4.719845 8.034841 6.055924 5.273244 45 H 9.259956 9.533220 2.740588 10.625856 10.873234 46 H 7.289237 6.552373 2.671270 8.554090 7.922534 47 H 11.249163 11.154620 4.655520 12.615060 12.532636 48 H 9.710406 8.759411 4.630188 10.945414 10.094099 21 22 23 24 25 21 C 0.000000 22 C 6.879735 0.000000 23 C 4.794239 8.841033 0.000000 24 C 7.831704 2.538567 9.780701 0.000000 25 C 2.090241 7.712179 5.337702 8.008310 0.000000 26 C 8.956375 3.033331 11.088180 1.400292 9.210090 27 C 7.899096 3.763336 9.717079 1.400087 7.713740 28 C 9.984910 4.413439 12.185817 2.421514 10.026734 29 C 9.045067 4.946590 10.946904 2.421522 8.666595 30 C 10.026037 5.209401 12.123472 2.794358 9.781405 31 C 11.257025 6.620915 13.394926 4.229801 10.860562 32 H 4.832037 4.222211 4.842542 5.693605 5.970139 33 H 3.240703 3.837326 6.111862 4.603689 3.883706 34 H 2.645463 4.506841 5.150956 5.941799 4.135718 35 H 6.340945 4.877890 5.741581 4.913142 6.511710 36 H 6.021080 5.792350 4.342320 6.410439 6.494738 37 H 6.910484 4.659008 5.957925 5.393331 7.551695 38 H 3.707470 5.653476 5.091712 5.580990 3.188964 39 H 4.605825 7.257926 3.369882 7.385668 4.197499 40 H 4.711234 8.512588 2.161110 9.970314 6.014909 41 H 5.593918 9.417496 2.143793 9.809649 5.321460 42 H 1.080347 6.925092 4.875320 8.200783 3.149627 43 H 7.618113 1.079845 9.810929 2.943213 8.516114 44 H 3.134324 8.550972 5.900638 8.600381 1.080344 45 H 9.173242 2.746523 11.342643 2.161853 9.651735 46 H 7.210070 4.023726 8.801602 2.145956 6.906197 47 H 10.885180 5.077515 13.182006 3.404453 10.989060 48 H 9.312404 5.884858 11.087666 3.404658 8.695691 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805042 6.145935 8.074116 7.524363 8.389760 33 H 5.744773 4.810708 6.817093 6.048013 6.948036 34 H 7.008064 6.345516 8.214050 7.654716 8.499843 35 H 6.207995 4.753266 7.158059 5.933566 7.041438 36 H 7.668572 6.415691 8.736017 7.653723 8.731078 37 H 6.494379 5.650607 7.607794 6.897231 7.785080 38 H 6.940090 5.166844 7.779498 6.241400 7.477357 39 H 8.778619 6.965423 9.658677 8.037767 9.330819 40 H 11.148116 10.201861 12.377768 11.529008 12.553622 41 H 11.191352 9.445573 12.119481 10.520470 11.815842 42 H 9.257256 8.434516 10.368305 9.638413 10.542366 43 H 2.931366 4.299547 4.260164 5.300610 5.284871 44 H 9.805635 8.155471 10.514871 8.988996 10.142720 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391724 1.083530 3.871745 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261787 3.316119 0.000000 34 H 9.863801 2.595873 1.778730 0.000000 35 H 8.290708 3.058536 4.274448 4.726640 0.000000 36 H 10.018345 2.494292 4.741465 4.533665 1.776111 37 H 9.103964 2.475913 4.896143 4.856739 1.774528 38 H 8.643487 4.034868 2.566635 3.477956 3.475489 39 H 10.481057 4.297690 4.508461 4.620042 3.511442 40 H 13.912681 4.513629 6.141318 4.679874 6.473323 41 H 12.961091 5.788890 6.573284 6.162816 5.544997 42 H 11.821793 4.754452 3.634872 2.541873 6.739227 43 H 6.625169 5.158063 4.668444 5.281220 5.936029 44 H 11.126474 6.907393 4.773585 5.187333 7.119397 45 H 4.584070 6.830934 6.002477 7.062449 6.641825 46 H 4.598855 5.583476 4.264774 5.810358 3.948707 47 H 2.674809 8.949358 7.732910 9.072863 8.159109 48 H 2.675666 8.055529 6.498057 8.157941 6.177762 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975373 4.812364 0.000000 39 H 3.135365 4.678225 2.401710 0.000000 40 H 4.986867 6.192071 6.023747 4.948128 0.000000 41 H 4.510857 6.278306 4.741084 2.495395 4.297308 42 H 6.247450 7.042218 4.523969 5.261173 4.306490 43 H 6.831426 5.626114 6.641807 8.315981 9.351596 44 H 7.182069 8.308153 3.713294 4.573592 6.813166 45 H 7.950666 6.658819 7.493785 9.290986 11.200010 46 H 5.620726 5.092381 4.207769 5.937760 9.433582 47 H 9.705358 8.495255 8.826163 10.719874 13.288446 48 H 7.922209 7.343368 6.295818 8.002676 11.857127 41 42 43 44 45 41 H 0.000000 42 H 6.049578 0.000000 43 H 10.460687 7.595475 0.000000 44 H 5.553256 4.165320 9.357849 0.000000 45 H 11.635328 9.352026 2.297327 10.328881 0.000000 46 H 8.421675 7.814558 4.764746 7.318264 4.294074 47 H 13.172881 11.222069 4.718021 11.487214 2.455937 48 H 10.455774 9.999520 6.316572 8.894837 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479676 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833377 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6010983821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5589594508 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 -0.000000 -0.000002 Rot= 1.000000 0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2273 1744. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2235 2108. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000338 -0.000002970 -0.000001959 2 9 0.000000258 -0.000001916 -0.000000327 3 9 -0.000000317 0.000001552 0.000000125 4 8 -0.000000253 0.000001430 0.000000524 5 7 -0.000000239 -0.000000650 0.000002346 6 7 0.000000001 -0.000000394 -0.000001072 7 7 0.000000112 0.000000432 0.000003314 8 7 0.000000375 -0.000000567 0.000004697 9 7 -0.000000329 0.000001668 -0.000000128 10 6 0.000000010 0.000000022 0.000000129 11 6 0.000000015 -0.000000138 -0.000001518 12 6 0.000000274 -0.000001117 0.000001081 13 6 -0.000000127 0.000000569 0.000000130 14 6 -0.000000162 0.000000933 -0.000002524 15 6 0.000000183 -0.000000941 -0.000001546 16 6 0.000000269 -0.000000487 -0.000000129 17 6 -0.000000288 0.000001968 0.000000353 18 6 0.000000343 -0.000001175 -0.000001354 19 6 -0.000000216 -0.000000188 -0.000000294 20 6 -0.000000351 0.000002258 0.000000390 21 6 0.000000343 -0.000001442 0.000003398 22 6 0.000000393 -0.000002561 -0.000001768 23 6 0.000000022 0.000001220 0.000000226 24 6 0.000000057 -0.000000682 -0.000001186 25 6 -0.000000104 0.000000190 0.000004391 26 6 0.000000077 -0.000001345 -0.000001594 27 6 -0.000000174 0.000000747 -0.000000424 28 6 -0.000000009 -0.000000782 -0.000001307 29 6 -0.000000129 0.000001315 -0.000000181 30 6 -0.000000038 0.000000612 -0.000000666 31 6 -0.000000036 0.000001224 -0.000000443 32 1 0.000000143 -0.000001209 -0.000001792 33 1 0.000000179 -0.000001166 0.000001334 34 1 0.000000266 -0.000002145 0.000000841 35 1 -0.000000281 0.000001783 -0.000002196 36 1 -0.000000256 0.000001401 -0.000002551 37 1 -0.000000095 0.000000561 -0.000003669 38 1 -0.000000122 0.000001525 0.000001528 39 1 -0.000000439 0.000002686 0.000000533 40 1 0.000000192 -0.000001028 -0.000000304 41 1 -0.000000474 0.000003380 0.000000639 42 1 0.000000271 -0.000002356 0.000002978 43 1 0.000000498 -0.000003502 -0.000001799 44 1 -0.000000161 0.000001304 0.000005286 45 1 0.000000329 -0.000002432 -0.000001907 46 1 -0.000000213 0.000001355 -0.000000284 47 1 0.000000212 -0.000001386 -0.000001489 48 1 -0.000000349 0.000002443 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005286 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000058 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 80 DE= 4.91D-11 DEPred=-2.26D-11 R=-2.17D+00 Trust test=-2.17D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00169 0.00291 0.00346 0.00439 0.00602 Eigenvalues --- 0.00876 0.01034 0.01181 0.01486 0.01515 Eigenvalues --- 0.01767 0.01857 0.01965 0.02092 0.02101 Eigenvalues --- 0.02152 0.02162 0.02180 0.02197 0.02207 Eigenvalues --- 0.02212 0.02218 0.02223 0.02247 0.02259 Eigenvalues --- 0.02269 0.02282 0.02295 0.02323 0.02477 Eigenvalues --- 0.02515 0.02719 0.02785 0.03008 0.03912 Eigenvalues --- 0.04955 0.05174 0.05330 0.05539 0.05619 Eigenvalues --- 0.05686 0.05819 0.06348 0.06481 0.06813 Eigenvalues --- 0.07900 0.08193 0.08351 0.09349 0.12382 Eigenvalues --- 0.14333 0.14943 0.15295 0.15930 0.15954 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16012 Eigenvalues --- 0.16021 0.16081 0.16142 0.16354 0.17049 Eigenvalues --- 0.17593 0.19453 0.19497 0.21980 0.22058 Eigenvalues --- 0.22780 0.23046 0.23304 0.23907 0.24089 Eigenvalues --- 0.24253 0.24722 0.24862 0.24981 0.25064 Eigenvalues --- 0.25457 0.25903 0.26024 0.26523 0.27531 Eigenvalues --- 0.28729 0.29166 0.29655 0.30934 0.31992 Eigenvalues --- 0.32667 0.32891 0.33093 0.34510 0.34545 Eigenvalues --- 0.34632 0.34704 0.34852 0.35088 0.35164 Eigenvalues --- 0.35480 0.35486 0.35499 0.35591 0.35653 Eigenvalues --- 0.35719 0.35799 0.35987 0.36053 0.36194 Eigenvalues --- 0.36351 0.40092 0.41998 0.42214 0.42598 Eigenvalues --- 0.42996 0.43537 0.44677 0.45916 0.46297 Eigenvalues --- 0.46713 0.46985 0.47506 0.47857 0.47892 Eigenvalues --- 0.48435 0.48829 0.49593 0.50210 0.51886 Eigenvalues --- 0.52375 0.53530 0.54916 0.56434 0.60718 Eigenvalues --- 0.64407 0.65797 1.27926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-6.18150268D-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= 1.68799752D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 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0.00000 -0.00525 D121 0.00344 0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.145119D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758882 -1.708876 2.595363 2 9 0 -3.549898 -0.981872 1.771360 3 9 0 -6.992976 -0.952897 -1.393277 4 8 0 -0.814896 0.231205 -1.270366 5 7 0 -2.111729 2.017692 0.699442 6 7 0 1.553706 -1.055948 0.250849 7 7 0 -1.844002 2.724645 -0.423013 8 7 0 -3.651463 3.571103 0.627011 9 7 0 8.626133 1.001709 -1.667490 10 6 0 -1.512632 -0.224613 -0.138027 11 6 0 -0.879756 -1.584675 0.284820 12 6 0 -1.359979 0.815567 0.999493 13 6 0 -2.998400 -0.432616 -0.467551 14 6 0 -0.817420 -2.562686 -0.892883 15 6 0 0.487348 -1.413738 0.896253 16 6 0 -3.943222 -0.796315 0.490260 17 6 0 -3.470654 -0.255244 -1.767949 18 6 0 2.655983 -0.987363 1.076715 19 6 0 -5.286857 -0.977084 0.213077 20 6 0 -4.810289 -0.426551 -2.099271 21 6 0 -3.195485 2.528522 1.301682 22 6 0 2.413455 -1.305266 2.384417 23 6 0 -5.696581 -0.784504 -1.096948 24 6 0 3.950457 -0.574593 0.500784 25 6 0 -2.794223 3.643733 -0.420062 26 6 0 5.148899 -0.723933 1.209481 27 6 0 3.985172 -0.018221 -0.783540 28 6 0 6.353256 -0.318231 0.657521 29 6 0 5.184391 0.388956 -1.346579 30 6 0 6.374174 0.241650 -0.625176 31 6 0 7.619623 0.661805 -1.202085 32 1 0 -1.533293 -2.001977 1.055946 33 1 0 -0.304794 1.077917 1.097336 34 1 0 -1.724109 0.427685 1.949758 35 1 0 -0.155893 -2.177018 -1.669265 36 1 0 -1.812398 -2.713202 -1.318450 37 1 0 -0.436366 -3.529168 -0.554827 38 1 0 -1.006739 1.179338 -1.369365 39 1 0 -2.756417 0.018054 -2.534810 40 1 0 -5.984388 -1.255958 0.992380 41 1 0 -5.164702 -0.286461 -3.113110 42 1 0 -3.603694 2.118381 2.213986 43 1 0 3.097928 -1.312026 3.219590 44 1 0 -2.863462 4.390518 -1.197662 45 1 0 5.150321 -1.171873 2.197013 46 1 0 3.058062 0.092246 -1.333360 47 1 0 7.277065 -0.438508 1.211744 48 1 0 5.203465 0.821503 -2.340445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446696 0.000000 3 F 8.750546 4.676596 0.000000 4 O 4.602667 4.266601 6.291731 0.000000 5 N 5.071709 3.494957 6.085264 2.958624 0.000000 6 N 2.560235 5.325807 8.703996 3.095340 4.804572 7 N 5.961686 4.632885 6.401380 2.827422 1.353280 8 N 7.155678 4.695682 5.976106 4.775047 2.188404 9 N 9.349483 12.806874 15.743324 9.480739 11.042476 10 C 3.851524 2.893036 5.669235 1.405986 2.467428 11 C 2.835343 3.114937 6.370763 2.391700 3.829715 12 C 3.661855 2.936378 6.370516 2.406419 1.449229 13 C 5.012728 2.370349 4.133316 2.419268 2.855182 14 C 3.921935 4.130811 6.401508 2.819277 5.019023 15 C 1.745798 4.153513 7.836426 3.015943 4.309135 16 C 5.232017 1.352905 3.587928 3.733902 3.364039 17 C 6.248240 3.613997 3.610243 2.745409 3.619520 18 C 2.534929 6.244640 9.960144 4.363564 5.648342 19 C 6.539248 2.333515 2.343459 4.864052 4.391659 20 C 7.395918 4.108375 2.353634 4.133145 4.592312 21 C 5.938533 3.559364 5.814122 4.190502 1.340958 22 C 1.716103 6.003499 10.142784 5.112770 5.861610 23 C 7.494039 3.588090 1.340451 4.989247 4.891879 24 C 3.982463 7.618108 11.112574 5.147316 6.596173 25 C 7.097025 5.173934 6.301244 4.035604 2.088803 26 C 4.707763 8.720741 12.419819 6.529072 7.777748 27 C 4.968324 8.014575 11.034724 4.831134 6.596694 28 C 6.081624 9.987669 13.517784 7.443187 8.781473 29 C 6.286886 9.374887 12.251164 6.001844 7.750635 30 C 6.760764 10.282392 13.442381 7.217971 8.770376 31 C 8.192101 11.674813 14.702785 8.445779 10.007670 32 H 2.776649 2.370470 6.075146 3.303774 4.076693 33 H 3.337919 3.902274 7.420185 2.565763 2.075214 34 H 3.338704 2.313479 6.390841 3.351786 2.059529 35 H 4.386687 4.978508 6.951284 2.528426 5.199197 36 H 4.789371 3.945039 5.471989 3.109156 5.151974 37 H 3.829593 4.646929 7.094315 3.846516 5.928549 38 H 5.213278 4.582864 6.354686 0.972400 2.490743 39 H 6.454323 4.491387 4.493804 2.326748 3.856754 40 H 6.945961 2.570733 2.607768 5.835693 5.079378 41 H 8.348579 5.191265 2.597027 4.752315 5.400492 42 H 5.815962 3.132153 5.825146 4.845569 2.128366 43 H 2.453220 6.811752 11.101075 6.152354 6.676728 44 H 8.044315 6.176476 6.755977 4.637003 3.129602 45 H 4.442048 8.712697 12.664825 7.040962 8.071766 46 H 4.895420 7.379577 10.105409 3.875962 5.879317 47 H 6.783432 10.855024 14.514985 8.490536 9.718273 48 H 7.107696 9.837706 12.361181 6.141188 8.011482 6 7 8 9 10 6 N 0.000000 7 N 5.127513 0.000000 8 N 6.974588 2.255207 0.000000 9 N 7.611386 10.683677 12.751701 0.000000 10 C 3.200746 2.981467 4.423499 10.326552 0.000000 11 C 2.490471 4.472252 5.863574 10.043048 1.558557 12 C 3.542964 2.429482 3.603141 10.337789 1.548945 13 C 4.650410 3.361981 4.201705 11.773993 1.536020 14 C 3.033253 5.406526 6.925695 10.123519 2.553373 15 C 1.296797 4.929693 6.484666 8.868314 2.546306 16 C 5.508262 4.199756 4.379288 12.879343 2.574754 17 C 5.473652 3.651656 4.517682 12.162330 2.547829 18 C 1.379048 6.023126 7.795237 6.865112 4.408485 19 C 6.841122 5.095161 4.850965 14.178274 3.864487 20 C 6.813196 4.640984 4.975613 13.519016 3.842108 21 C 6.042143 2.199896 1.322903 12.284047 3.533342 22 C 2.313749 6.499829 7.978137 7.767719 4.790062 23 C 7.379492 5.254587 5.111345 14.444937 4.328791 24 C 2.457353 6.731576 8.659787 5.389628 5.511434 25 C 6.437516 1.321988 1.355175 11.788168 4.084864 26 C 3.735588 7.966077 9.809841 4.831765 6.814770 27 C 2.838814 6.452330 8.555179 4.833234 5.539416 28 C 4.872914 8.810317 10.734163 3.509115 7.906571 29 C 4.221539 7.463693 9.596532 3.510561 6.832801 30 C 5.068342 8.587464 10.637980 2.595271 7.915581 31 C 6.469702 9.717122 11.783335 1.159827 9.236668 32 H 3.327570 4.962340 5.977445 10.938610 2.141267 33 H 2.953632 2.718885 4.199688 9.349413 2.163696 34 H 3.978886 3.304609 3.917324 10.979139 2.197513 35 H 2.804704 5.331900 7.108642 9.339609 2.827952 36 H 4.066921 5.511170 6.830774 11.085365 2.770620 37 H 3.275107 6.411630 7.883365 10.192927 3.500308 38 H 3.765299 1.996138 4.086640 9.639121 1.934735 39 H 5.243142 3.552158 4.839667 11.457848 2.711172 40 H 7.577119 5.915347 5.373691 15.021294 4.726319 41 H 7.552837 5.227852 5.582042 13.926103 4.710898 42 H 6.366243 3.227667 2.152016 12.879498 3.923535 43 H 3.356132 7.347513 8.724717 7.732915 5.806318 44 H 7.160555 2.101074 2.149842 11.988142 4.924124 45 H 4.091042 8.424247 10.120876 5.633837 7.123528 46 H 2.468026 5.638128 7.807895 5.651741 4.735025 47 H 5.836213 9.791416 11.655540 3.490587 8.895302 48 H 4.853902 7.547535 9.735289 3.492850 7.144995 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532114 3.909993 3.078113 0.000000 15 C 1.507329 2.897080 3.869496 2.494696 0.000000 16 C 3.169943 3.087172 1.393689 3.847569 4.491769 17 C 3.562864 3.641472 1.394819 3.623490 4.909772 18 C 3.672238 4.402779 5.887660 4.292492 2.217508 19 C 4.449366 4.387758 2.448824 4.869615 5.830852 20 C 4.740699 4.801024 2.438337 4.686304 6.165440 21 C 4.828561 2.528758 3.455049 6.032554 5.410087 22 C 3.915560 4.544749 6.179272 4.770781 2.436449 23 C 5.074580 5.075570 2.792875 5.197094 6.527615 24 C 4.939419 5.511985 7.017438 5.350465 3.585204 25 C 5.612334 3.474294 4.081735 6.530769 6.170851 26 C 6.159591 6.691759 8.323207 6.587709 4.722712 27 C 5.221369 5.696055 7.002988 5.436097 4.123584 28 C 7.352499 7.803616 9.419784 7.672023 5.972103 29 C 6.582595 6.965258 8.270775 6.703713 5.508377 30 C 7.535453 7.923764 9.398117 7.723664 6.301569 31 C 8.916109 9.246828 10.699519 9.037514 7.718825 32 H 1.093567 2.823434 2.632579 2.150535 2.110573 33 H 2.842562 1.091703 3.462093 4.180639 2.622264 34 H 2.744912 1.089057 2.864841 4.224335 3.064515 35 H 2.166401 4.186604 3.544982 1.090471 2.752860 36 H 2.171144 4.246146 2.707712 1.092585 3.447078 37 H 2.163945 4.705921 4.019984 1.092507 2.726523 38 H 3.223697 2.422519 2.716317 3.776986 3.753581 39 H 3.747120 3.882958 2.129605 3.621581 4.933987 40 H 5.163909 5.067191 3.424239 5.653256 6.474372 41 H 5.620681 5.709982 3.422457 5.386044 7.020784 42 H 4.985393 2.864712 3.750281 6.271231 5.563174 43 H 4.950675 5.415571 7.178689 5.814339 3.496194 44 H 6.468057 4.457379 4.879947 7.254393 7.021523 45 H 6.339456 6.911437 8.605117 6.862634 4.847039 46 H 4.575695 5.048215 6.140508 4.718268 3.721255 47 H 8.288945 8.730193 10.411783 8.629152 6.866649 48 H 7.048921 7.364375 8.505946 7.056857 6.141196 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627966 6.794394 0.000000 19 C 1.383786 2.782824 7.989661 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503149 4.153035 6.830208 4.224709 4.786076 22 C 6.652383 7.277872 1.367467 8.007323 8.547401 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896799 7.766725 1.475716 9.250553 9.139631 25 C 4.675779 4.180475 7.306992 5.288292 4.842672 26 C 9.120811 9.131344 2.510309 10.486273 10.498652 27 C 8.067678 7.524266 2.483249 9.374603 8.902696 28 C 10.308928 10.119095 3.780647 11.667213 11.499407 29 C 9.385742 8.689208 3.762905 10.674531 10.056103 30 C 10.429296 9.923380 4.269877 11.754472 11.300958 31 C 11.776652 11.142505 5.705296 13.086859 12.509683 32 H 2.753430 3.844324 4.310442 3.981215 4.814152 33 H 4.137565 4.473236 3.609987 5.461309 5.725487 34 H 2.924512 4.163911 4.685058 4.205069 5.162253 35 H 4.573155 3.832831 4.106377 5.595520 4.991236 36 H 3.389144 2.998904 5.355536 4.175111 3.850429 37 H 4.567136 4.625705 4.322653 5.534444 5.580568 38 H 3.998043 2.878849 4.908507 5.047147 4.192688 39 H 3.350037 1.083006 6.583924 3.865787 2.146102 40 H 2.151686 3.865191 8.644956 1.082420 3.409506 41 H 3.838781 2.163384 8.899945 3.399324 1.083099 42 H 3.403229 4.637629 7.079731 4.051985 5.151382 43 H 7.569214 8.314963 2.211930 8.913805 9.571533 44 H 5.560413 4.719852 8.034840 6.055921 5.273251 45 H 9.259944 9.533222 2.740589 10.625847 10.873237 46 H 7.289246 6.552385 2.671270 8.554099 7.922545 47 H 11.249151 11.154623 4.655520 12.615052 12.532640 48 H 9.710412 8.759422 4.630188 10.945421 10.094110 21 22 23 24 25 21 C 0.000000 22 C 6.879713 0.000000 23 C 4.794272 8.841028 0.000000 24 C 7.831682 2.538569 9.780703 0.000000 25 C 2.090241 7.712172 5.337709 8.008304 0.000000 26 C 8.956323 3.033328 11.088179 1.400292 9.210055 27 C 7.899107 3.763340 9.717085 1.400087 7.713768 28 C 9.984859 4.413439 12.185817 2.421515 10.026700 29 C 9.045073 4.946595 10.946911 2.421522 8.666619 30 C 10.026013 5.209404 12.123476 2.794359 9.781398 31 C 11.257000 6.620918 13.394930 4.229802 10.860554 32 H 4.832049 4.222210 4.842536 5.693606 5.970141 33 H 3.240696 3.837318 6.111862 4.603675 3.883705 34 H 2.645461 4.506826 5.150956 5.941783 4.135717 35 H 6.340958 4.877892 5.741591 4.913144 6.511715 36 H 6.021104 5.792351 4.342329 6.410441 6.494744 37 H 6.910498 4.659010 5.957931 5.393334 7.551699 38 H 3.707479 5.653482 5.091709 5.580996 3.188968 39 H 4.605855 7.257929 3.369882 7.385676 4.197515 40 H 4.711256 8.512576 2.161110 9.970309 6.014908 41 H 5.593955 9.417496 2.143793 9.809657 5.321475 42 H 1.080347 6.925062 4.875367 8.200753 3.149627 43 H 7.618086 1.079845 9.810921 2.943216 8.516106 44 H 3.134324 8.550970 5.900640 8.600379 1.080344 45 H 9.173168 2.746516 11.342641 2.161853 9.651679 46 H 7.210114 4.023732 8.801611 2.145956 6.906259 47 H 10.885112 5.077513 13.182005 3.404454 10.989009 48 H 9.312431 5.884864 11.087675 3.404658 8.695738 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805047 6.145930 8.074120 7.524358 8.389760 33 H 5.744737 4.810719 6.817059 6.048019 6.948021 34 H 7.008030 6.345521 8.214018 7.654718 8.499828 35 H 6.208015 4.753244 7.158076 5.933547 7.041438 36 H 7.668590 6.415673 8.736032 7.653706 8.731078 37 H 6.494407 5.650580 7.607817 6.897208 7.785080 38 H 6.940084 5.166867 7.779493 6.241419 7.477363 39 H 8.778626 6.965435 9.658686 8.037779 9.330830 40 H 11.148106 10.201862 12.377759 11.529010 12.553619 41 H 11.191360 9.445583 12.119490 10.520482 11.815853 42 H 9.257195 8.434519 10.368245 9.638411 10.542334 43 H 2.931361 4.299557 4.260163 5.300619 5.284877 44 H 9.805604 8.155505 10.514842 8.989027 10.142719 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261772 3.316123 0.000000 34 H 9.863785 2.595876 1.778730 0.000000 35 H 8.290707 3.058536 4.274442 4.726637 0.000000 36 H 10.018345 2.494292 4.741463 4.533668 1.776111 37 H 9.103964 2.475914 4.896140 4.856739 1.774528 38 H 8.643492 4.034868 2.566638 3.477956 3.475486 39 H 10.481068 4.297683 4.508464 4.620044 3.511443 40 H 13.912678 4.513627 6.141317 4.679872 6.473334 41 H 12.961103 5.788882 6.573286 6.162817 5.545003 42 H 11.821759 4.754469 3.634861 2.541871 6.739245 43 H 6.625175 5.158062 4.668437 5.281204 5.936031 44 H 11.126472 6.907394 4.773586 5.187332 7.119400 45 H 4.584070 6.830944 6.002426 7.062401 6.641861 46 H 4.598855 5.583467 4.264813 5.810382 3.948658 47 H 2.674809 8.949364 7.732866 9.072821 8.159135 48 H 2.675666 8.055521 6.498077 8.157954 6.177728 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975368 4.812363 0.000000 39 H 3.135357 4.678221 2.401711 0.000000 40 H 4.986882 6.192082 6.023744 4.948128 0.000000 41 H 4.510856 6.278306 4.741083 2.495395 4.297308 42 H 6.247483 7.042237 4.523979 5.261208 4.306529 43 H 6.831427 5.626116 6.641815 8.315984 9.351581 44 H 7.182072 8.308156 3.713297 4.573605 6.813160 45 H 7.950699 6.658869 7.493773 9.290994 11.199997 46 H 5.620689 5.092326 4.207811 5.937774 9.433590 47 H 9.705382 8.495291 8.826152 10.719882 13.288433 48 H 7.922180 7.343328 6.295846 8.002689 11.857133 41 42 43 44 45 41 H 0.000000 42 H 6.049625 0.000000 43 H 10.460685 7.595437 0.000000 44 H 5.553267 4.165320 9.357846 0.000000 45 H 11.635336 9.351943 2.297308 10.328829 0.000000 46 H 8.421685 7.814594 4.764758 7.318333 4.294074 47 H 13.172890 11.221991 4.718015 11.487167 2.455936 48 H 10.455787 9.999539 6.316584 8.894893 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833372 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6007814443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5586425766 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1373 392. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 1295 818. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000344 -0.000002703 -0.000001934 2 9 0.000000244 -0.000001886 -0.000000418 3 9 -0.000000346 0.000001541 0.000000140 4 8 -0.000000212 0.000001283 0.000000389 5 7 0.000000172 -0.000000695 0.000002911 6 7 0.000000063 -0.000000282 -0.000001233 7 7 -0.000000221 0.000000428 0.000003198 8 7 0.000000095 -0.000000812 0.000004265 9 7 -0.000000342 0.000001668 -0.000000144 10 6 -0.000000029 0.000000072 0.000000220 11 6 0.000000068 -0.000000324 -0.000001476 12 6 0.000000148 -0.000001128 0.000001129 13 6 -0.000000069 0.000000489 -0.000000057 14 6 -0.000000194 0.000000980 -0.000002546 15 6 0.000000117 -0.000001088 -0.000001412 16 6 0.000000112 -0.000000527 -0.000000044 17 6 -0.000000189 0.000001938 0.000000433 18 6 0.000000111 -0.000001158 -0.000001368 19 6 -0.000000075 -0.000000188 -0.000000202 20 6 -0.000000417 0.000002256 0.000000386 21 6 0.000000312 -0.000001524 0.000003302 22 6 0.000000414 -0.000002706 -0.000001701 23 6 0.000000039 0.000001232 0.000000218 24 6 0.000000094 -0.000000625 -0.000001163 25 6 0.000000086 0.000000741 0.000004586 26 6 0.000000218 -0.000001335 -0.000001522 27 6 -0.000000112 0.000000776 -0.000000561 28 6 0.000000039 -0.000000821 -0.000001266 29 6 -0.000000205 0.000001358 -0.000000245 30 6 -0.000000132 0.000000579 -0.000000616 31 6 -0.000000014 0.000001223 -0.000000417 32 1 0.000000212 -0.000001196 -0.000001817 33 1 0.000000205 -0.000001198 0.000001307 34 1 0.000000303 -0.000002072 0.000000819 35 1 -0.000000288 0.000001762 -0.000002219 36 1 -0.000000258 0.000001416 -0.000002564 37 1 -0.000000119 0.000000570 -0.000003652 38 1 -0.000000172 0.000001488 0.000001536 39 1 -0.000000368 0.000002746 0.000000549 40 1 0.000000171 -0.000001036 -0.000000310 41 1 -0.000000480 0.000003388 0.000000594 42 1 0.000000353 -0.000002337 0.000002985 43 1 0.000000502 -0.000003545 -0.000001806 44 1 -0.000000157 0.000001290 0.000005284 45 1 0.000000342 -0.000002496 -0.000001946 46 1 -0.000000194 0.000001417 -0.000000276 47 1 0.000000196 -0.000001439 -0.000001508 48 1 -0.000000363 0.000002483 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005284 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000052 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 81 DE= -1.36D-11 DEPred=-2.15D-11 R= 6.36D-01 Trust test= 6.36D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00144 0.00291 0.00339 0.00419 0.00605 Eigenvalues --- 0.00872 0.01033 0.01193 0.01486 0.01518 Eigenvalues --- 0.01764 0.01867 0.01959 0.02094 0.02102 Eigenvalues --- 0.02152 0.02163 0.02186 0.02196 0.02210 Eigenvalues --- 0.02212 0.02217 0.02223 0.02249 0.02259 Eigenvalues --- 0.02272 0.02282 0.02293 0.02324 0.02485 Eigenvalues --- 0.02517 0.02737 0.02813 0.03118 0.03920 Eigenvalues --- 0.04960 0.05206 0.05350 0.05559 0.05620 Eigenvalues --- 0.05692 0.05925 0.06373 0.06489 0.06880 Eigenvalues --- 0.07878 0.08223 0.08418 0.09350 0.12411 Eigenvalues --- 0.14431 0.15140 0.15312 0.15938 0.15975 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16012 Eigenvalues --- 0.16023 0.16091 0.16139 0.16332 0.17097 Eigenvalues --- 0.17590 0.19552 0.20519 0.21974 0.22149 Eigenvalues --- 0.22768 0.23088 0.23313 0.24031 0.24126 Eigenvalues --- 0.24237 0.24734 0.24867 0.24999 0.25115 Eigenvalues --- 0.25437 0.25904 0.26030 0.26516 0.27627 Eigenvalues --- 0.28744 0.29264 0.29796 0.31024 0.32096 Eigenvalues --- 0.32672 0.32946 0.33469 0.34514 0.34556 Eigenvalues --- 0.34632 0.34710 0.34883 0.35084 0.35189 Eigenvalues --- 0.35482 0.35489 0.35511 0.35611 0.35648 Eigenvalues --- 0.35725 0.35798 0.35991 0.36055 0.36255 Eigenvalues --- 0.36364 0.40164 0.41995 0.42201 0.42605 Eigenvalues --- 0.43265 0.43529 0.44625 0.45912 0.46378 Eigenvalues --- 0.46721 0.47169 0.47539 0.47866 0.47879 Eigenvalues --- 0.48355 0.48926 0.49594 0.50222 0.52008 Eigenvalues --- 0.52404 0.53556 0.54998 0.56507 0.61024 Eigenvalues --- 0.64394 0.66121 1.28095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-5.16627769D-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: 0.49879 0.50121 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 -0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 -0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 -0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 -0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 -0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 0.00000 -0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 -0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 -0.00000 0.00000 0.00000 2.06302 R23 2.05802 -0.00000 -0.00000 0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 -0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 -0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 0.00000 0.00000 -0.00000 0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 -0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 -0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 0.00000 0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 -0.00000 0.00000 -0.00000 0.00000 2.04155 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 -0.00000 -0.00000 0.00000 0.00000 2.61912 R46 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 0.00000 -0.00000 0.00000 0.00000 2.04846 R49 2.64407 -0.00000 0.00000 -0.00000 0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 -0.00000 0.00000 1.87569 A3 2.09721 0.00000 -0.00000 0.00000 -0.00000 2.09721 A4 1.91070 -0.00000 -0.00000 0.00000 -0.00000 1.91070 A5 2.26821 0.00000 -0.00000 0.00000 -0.00000 2.26821 A6 1.95297 0.00000 -0.00000 0.00000 -0.00000 1.95297 A7 1.79173 0.00000 0.00000 -0.00000 0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 -0.00000 -0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 0.00000 -0.00000 0.00000 -0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 -0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 0.00000 -0.00000 0.00000 0.00000 1.95992 A17 1.85630 0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 0.00000 -0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 0.00000 -0.00000 -0.00000 1.87472 A21 1.93250 -0.00000 -0.00000 -0.00000 -0.00000 1.93250 A22 1.89715 0.00000 -0.00000 0.00000 0.00000 1.89715 A23 1.87827 -0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 0.00000 -0.00000 0.00000 0.00000 1.89912 A25 1.94837 0.00000 0.00000 -0.00000 0.00000 1.94837 A26 1.90769 -0.00000 -0.00000 0.00000 0.00000 1.90769 A27 2.14558 0.00000 -0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 -0.00000 -0.00000 0.00000 0.00000 2.10632 A29 2.03128 0.00000 0.00000 0.00000 0.00000 2.03128 A30 1.92431 0.00000 0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 -0.00000 -0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 0.00000 -0.00000 0.00000 0.00000 1.91882 A33 1.90060 -0.00000 -0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 -0.00000 0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 0.00000 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D43 1.20340 0.00000 -0.00000 -0.00000 -0.00000 1.20340 D44 -0.90348 -0.00000 -0.00000 -0.00000 -0.00000 -0.90348 D45 -0.88602 0.00000 -0.00000 0.00000 0.00000 -0.88602 D46 -2.97005 0.00000 0.00000 0.00000 0.00000 -2.97005 D47 1.20625 -0.00000 0.00000 -0.00000 0.00000 1.20625 D48 -3.06601 -0.00000 -0.00000 0.00000 0.00000 -3.06601 D49 0.07039 -0.00000 -0.00000 0.00000 -0.00000 0.07039 D50 1.15480 0.00000 -0.00000 0.00000 0.00000 1.15480 D51 -1.99198 0.00000 -0.00000 0.00000 0.00000 -1.99198 D52 -0.96380 -0.00000 -0.00000 0.00000 0.00000 -0.96380 D53 2.17261 -0.00000 -0.00000 0.00000 -0.00000 2.17261 D54 1.11837 0.00000 0.00000 -0.00000 -0.00000 1.11837 D55 -0.98362 0.00000 0.00000 -0.00000 0.00000 -0.98362 D56 -3.07213 0.00000 0.00000 -0.00000 -0.00000 -3.07213 D57 -1.07085 -0.00000 0.00000 -0.00000 -0.00000 -1.07085 D58 3.11035 -0.00000 0.00000 -0.00000 -0.00000 3.11035 D59 1.02184 -0.00000 0.00000 -0.00000 -0.00000 1.02184 D60 -3.12354 0.00000 0.00000 -0.00000 0.00000 -3.12354 D61 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-0.00000 3.13973 D98 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13912 0.00000 0.00000 -0.00000 0.00000 3.13912 D101 -3.13027 -0.00000 0.00000 0.00000 0.00000 -3.13027 D102 0.02489 0.00000 0.00000 0.00000 0.00000 0.02489 D103 0.00963 -0.00000 0.00000 -0.00000 0.00000 0.00963 D104 -3.11839 0.00000 0.00000 0.00000 0.00000 -3.11839 D105 3.13232 -0.00000 -0.00000 -0.00000 -0.00000 3.13232 D106 -0.00718 0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D107 -0.00762 -0.00000 -0.00000 -0.00000 -0.00000 -0.00762 D108 3.13607 0.00000 -0.00000 0.00000 -0.00000 3.13607 D109 -0.00514 0.00000 -0.00000 0.00000 0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D111 3.12309 -0.00000 -0.00000 0.00000 -0.00000 3.12309 D112 -0.01174 -0.00000 -0.00000 -0.00000 -0.00000 -0.01174 D113 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D115 3.14063 -0.00000 0.00000 -0.00000 0.00000 3.14063 D116 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 0.00000 -0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.549480D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708875 2.595366 2 9 0 -3.549898 -0.981865 1.771364 3 9 0 -6.992977 -0.952897 -1.393271 4 8 0 -0.814895 0.231198 -1.270367 5 7 0 -2.111728 2.017694 0.699433 6 7 0 1.553706 -1.055947 0.250852 7 7 0 -1.843999 2.724643 -0.423024 8 7 0 -3.651466 3.571101 0.626992 9 7 0 8.626132 1.001719 -1.667486 10 6 0 -1.512632 -0.224614 -0.138026 11 6 0 -0.879756 -1.584675 0.284825 12 6 0 -1.359978 0.815570 0.999490 13 6 0 -2.998399 -0.432618 -0.467549 14 6 0 -0.817422 -2.562690 -0.892875 15 6 0 0.487348 -1.413737 0.896257 16 6 0 -3.943222 -0.796312 0.490264 17 6 0 -3.470654 -0.255250 -1.767947 18 6 0 2.655984 -0.987363 1.076716 19 6 0 -5.286857 -0.977081 0.213082 20 6 0 -4.810289 -0.426557 -2.099268 21 6 0 -3.195487 2.528524 1.301668 22 6 0 2.413457 -1.305267 2.384418 23 6 0 -5.696581 -0.784504 -1.096944 24 6 0 3.950457 -0.574593 0.500785 25 6 0 -2.794222 3.643729 -0.420079 26 6 0 5.148904 -0.723965 1.209467 27 6 0 3.985167 -0.018187 -0.783525 28 6 0 6.353260 -0.318261 0.657509 29 6 0 5.184386 0.388993 -1.346562 30 6 0 6.374173 0.241655 -0.625173 31 6 0 7.619622 0.661812 -1.202081 32 1 0 -1.533292 -2.001976 1.055953 33 1 0 -0.304793 1.077920 1.097332 34 1 0 -1.724109 0.427693 1.949756 35 1 0 -0.155896 -2.177024 -1.669259 36 1 0 -1.812400 -2.713206 -1.318441 37 1 0 -0.436368 -3.529171 -0.554817 38 1 0 -1.006737 1.179332 -1.369370 39 1 0 -2.756417 0.018044 -2.534809 40 1 0 -5.984388 -1.255951 0.992386 41 1 0 -5.164702 -0.286470 -3.113108 42 1 0 -3.603698 2.118386 2.213973 43 1 0 3.097932 -1.312026 3.219591 44 1 0 -2.863461 4.390511 -1.197682 45 1 0 5.150328 -1.171935 2.196986 46 1 0 3.058054 0.092306 -1.333333 47 1 0 7.277072 -0.438565 1.211720 48 1 0 5.203456 0.821568 -2.340417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446698 0.000000 3 F 8.750547 4.676596 0.000000 4 O 4.602668 4.266602 6.291731 0.000000 5 N 5.071714 3.494956 6.085262 2.958624 0.000000 6 N 2.560235 5.325807 8.703996 3.095339 4.804571 7 N 5.961691 4.632886 6.401379 2.827422 1.353280 8 N 7.155685 4.695679 5.976095 4.775044 2.188404 9 N 9.349482 12.806873 15.743324 9.480738 11.042470 10 C 3.851525 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114938 6.370763 2.391699 3.829715 12 C 3.661860 2.936378 6.370515 2.406419 1.449229 13 C 5.012729 2.370349 4.133316 2.419268 2.855181 14 C 3.921934 4.130811 6.401508 2.819276 5.019023 15 C 1.745798 4.153515 7.836426 3.015943 4.309136 16 C 5.232019 1.352905 3.587928 3.733902 3.364038 17 C 6.248241 3.613997 3.610243 2.745409 3.619519 18 C 2.534929 6.244641 9.960144 4.363564 5.648344 19 C 6.539250 2.333515 2.343459 4.864052 4.391657 20 C 7.395919 4.108375 2.353634 4.133145 4.592311 21 C 5.938540 3.559361 5.814113 4.190499 1.340958 22 C 1.716104 6.003502 10.142786 5.112772 5.861616 23 C 7.494041 3.588090 1.340451 4.989247 4.891877 24 C 3.982462 7.618108 11.112574 5.147316 6.596173 25 C 7.097031 5.173934 6.301239 4.035603 2.088803 26 C 4.707763 8.720745 12.419820 6.529075 7.777764 27 C 4.968323 8.014570 11.034723 4.831129 6.596674 28 C 6.081623 9.987672 13.517785 7.443189 8.781485 29 C 6.286884 9.374883 12.251164 6.001840 7.750615 30 C 6.760763 10.282392 13.442382 7.217970 8.770372 31 C 8.192100 11.674812 14.702785 8.445779 10.007665 32 H 2.776648 2.370472 6.075148 3.303774 4.076694 33 H 3.337925 3.902274 7.420184 2.565763 2.075214 34 H 3.338710 2.313479 6.390840 3.351786 2.059529 35 H 4.386686 4.978508 6.951283 2.528424 5.199196 36 H 4.789370 3.945040 5.471989 3.109155 5.151973 37 H 3.829590 4.646930 7.094316 3.846515 5.928549 38 H 5.213280 4.582864 6.354686 0.972400 2.490743 39 H 6.454323 4.491387 4.493804 2.326748 3.856753 40 H 6.945963 2.570733 2.607768 5.835693 5.079376 41 H 8.348580 5.191265 2.597027 4.752315 5.400490 42 H 5.815970 3.132148 5.825136 4.845567 2.128366 43 H 2.453221 6.811755 11.101077 6.152355 6.676735 44 H 8.044321 6.176476 6.755973 4.637002 3.129602 45 H 4.442048 8.712704 12.664825 7.040967 8.071794 46 H 4.895418 7.379568 10.105408 3.875951 5.879278 47 H 6.783432 10.855030 14.514986 8.490541 9.718293 48 H 7.107694 9.837699 12.361180 6.141180 8.011450 6 7 8 9 10 6 N 0.000000 7 N 5.127512 0.000000 8 N 6.974587 2.255207 0.000000 9 N 7.611387 10.683670 12.751696 0.000000 10 C 3.200745 2.981467 4.423496 10.326551 0.000000 11 C 2.490471 4.472252 5.863572 10.043050 1.558557 12 C 3.542963 2.429482 3.603141 10.337784 1.548945 13 C 4.650409 3.361981 4.201699 11.773992 1.536019 14 C 3.033255 5.406525 6.925690 10.123524 2.553372 15 C 1.296797 4.929694 6.484666 8.868315 2.546306 16 C 5.508262 4.199757 4.379282 12.879342 2.574754 17 C 5.473651 3.651655 4.517674 12.162330 2.547829 18 C 1.379048 6.023127 7.795240 6.865112 4.408485 19 C 6.841122 5.095160 4.850957 14.178274 3.864487 20 C 6.813195 4.640983 4.975603 13.519016 3.842108 21 C 6.042142 2.199896 1.322903 12.284042 3.533340 22 C 2.313750 6.499834 7.978145 7.767717 4.790064 23 C 7.379492 5.254586 5.111335 14.444937 4.328791 24 C 2.457353 6.731575 8.659788 5.389628 5.511434 25 C 6.437514 1.321988 1.355175 11.788160 4.084863 26 C 3.735586 7.966092 9.809861 4.831766 6.814774 27 C 2.838817 6.452306 8.555156 4.833234 5.539411 28 C 4.872912 8.810328 10.734180 3.509116 7.906573 29 C 4.221542 7.463671 9.596509 3.510561 6.832797 30 C 5.068342 8.587459 10.637977 2.595271 7.915580 31 C 6.469702 9.717116 11.783331 1.159827 9.236668 32 H 3.327569 4.962342 5.977445 10.938610 2.141268 33 H 2.953631 2.718885 4.199689 9.349408 2.163696 34 H 3.978886 3.304609 3.917324 10.979136 2.197513 35 H 2.804706 5.331898 7.108637 9.339615 2.827951 36 H 4.066922 5.511169 6.830768 11.085371 2.770619 37 H 3.275109 6.411630 7.883362 10.192934 3.500308 38 H 3.765297 1.996138 4.086637 9.639117 1.934735 39 H 5.243141 3.552157 4.839660 11.457848 2.711172 40 H 7.577119 5.915347 5.373683 15.021294 4.726319 41 H 7.552836 5.227850 5.582032 13.926103 4.710898 42 H 6.366243 3.227668 2.152016 12.879495 3.923533 43 H 3.356132 7.347518 8.724727 7.732911 5.806320 44 H 7.160553 2.101074 2.149841 11.988134 4.924123 45 H 4.091037 8.424274 10.120911 5.633837 7.123534 46 H 2.468033 5.638084 7.807851 5.651741 4.735015 47 H 5.836210 9.791436 11.655568 3.490588 8.895307 48 H 4.853906 7.547498 9.735250 3.492850 7.144988 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078112 0.000000 15 C 1.507330 2.897081 3.869496 2.494696 0.000000 16 C 3.169944 3.087171 1.393689 3.847569 4.491770 17 C 3.562864 3.641472 1.394819 3.623489 4.909772 18 C 3.672238 4.402781 5.887661 4.292492 2.217508 19 C 4.449366 4.387758 2.448824 4.869615 5.830853 20 C 4.740699 4.801023 2.438337 4.686303 6.165440 21 C 4.828560 2.528758 3.455044 6.032551 5.410089 22 C 3.915560 4.544753 6.179274 4.770780 2.436449 23 C 5.074580 5.075569 2.792874 5.197094 6.527616 24 C 4.939419 5.511985 7.017438 5.350466 3.585204 25 C 5.612333 3.474294 4.081733 6.530767 6.170852 26 C 6.159588 6.691771 8.323209 6.587700 4.722710 27 C 5.221373 5.696039 7.002985 5.436112 4.123587 28 C 7.352497 7.803625 9.419786 7.672016 5.972101 29 C 6.582598 6.965243 8.270772 6.703727 5.508379 30 C 7.535454 7.923761 9.398117 7.723668 6.301570 31 C 8.916110 9.246825 10.699519 9.037518 7.718825 32 H 1.093567 2.823436 2.632580 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180640 2.622265 34 H 2.744914 1.089057 2.864841 4.224336 3.064517 35 H 2.166401 4.186604 3.544981 1.090471 2.752861 36 H 2.171145 4.246145 2.707711 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726523 38 H 3.223697 2.422519 2.716317 3.776985 3.753580 39 H 3.747119 3.882958 2.129605 3.621580 4.933987 40 H 5.163910 5.067190 3.424239 5.653257 6.474373 41 H 5.620681 5.709981 3.422457 5.386043 7.020785 42 H 4.985392 2.864713 3.750276 6.271229 5.563176 43 H 4.950675 5.415576 7.178691 5.814338 3.496194 44 H 6.468057 4.457379 4.879946 7.254390 7.021524 45 H 6.339450 6.911458 8.605120 6.862615 4.847035 46 H 4.575702 5.048186 6.140501 4.718296 3.721259 47 H 8.288941 8.730208 10.411786 8.629140 6.866647 48 H 7.048926 7.364351 8.505942 7.056879 6.141199 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627967 6.794394 0.000000 19 C 1.383786 2.782825 7.989662 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503144 4.153029 6.830211 4.224702 4.786068 22 C 6.652385 7.277873 1.367467 8.007325 8.547402 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896799 7.766724 1.475716 9.250554 9.139631 25 C 4.675777 4.180472 7.306994 5.288289 4.842667 26 C 9.120813 9.131345 2.510309 10.486275 10.498652 27 C 8.067674 7.524264 2.483249 9.374601 8.902696 28 C 10.308930 10.119096 3.780646 11.667214 11.499408 29 C 9.385739 8.689207 3.762904 10.674529 10.056103 30 C 10.429296 9.923380 4.269876 11.754472 11.300958 31 C 11.776652 11.142506 5.705296 13.086859 12.509683 32 H 2.753432 3.844325 4.310442 3.981217 4.814153 33 H 4.137565 4.473236 3.609989 5.461308 5.725486 34 H 2.924512 4.163910 4.685061 4.205069 5.162252 35 H 4.573155 3.832829 4.106378 5.595520 4.991234 36 H 3.389144 2.998902 5.355536 4.175111 3.850428 37 H 4.567137 4.625704 4.322653 5.534445 5.580567 38 H 3.998043 2.878849 4.908506 5.047147 4.192688 39 H 3.350037 1.083006 6.583923 3.865787 2.146102 40 H 2.151686 3.865191 8.644957 1.082420 3.409506 41 H 3.838781 2.163384 8.899945 3.399324 1.083099 42 H 3.403222 4.637622 7.079735 4.051975 5.151373 43 H 7.569216 8.314964 2.211930 8.913808 9.571534 44 H 5.560412 4.719849 8.034842 6.055918 5.273247 45 H 9.259948 9.533223 2.740588 10.625850 10.873237 46 H 7.289239 6.552382 2.671270 8.554094 7.922543 47 H 11.249155 11.154624 4.655520 12.615055 12.532641 48 H 9.710407 8.759420 4.630188 10.945417 10.094110 21 22 23 24 25 21 C 0.000000 22 C 6.879721 0.000000 23 C 4.794264 8.841029 0.000000 24 C 7.831683 2.538568 9.780703 0.000000 25 C 2.090242 7.712178 5.337704 8.008304 0.000000 26 C 8.956341 3.033330 11.088180 1.400292 9.210072 27 C 7.899086 3.763337 9.717084 1.400087 7.713744 28 C 9.984874 4.413439 12.185818 2.421514 10.026715 29 C 9.045053 4.946592 10.946910 2.421522 8.666595 30 C 10.026011 5.209402 12.123476 2.794359 9.781393 31 C 11.256996 6.620916 13.394930 4.229802 10.860549 32 H 4.832049 4.222210 4.842538 5.693605 5.970142 33 H 3.240697 3.837324 6.111861 4.603674 3.883706 34 H 2.645461 4.506831 5.150955 5.941783 4.135717 35 H 6.340954 4.877892 5.741590 4.913146 6.511711 36 H 6.021099 5.792351 4.342328 6.410442 6.494741 37 H 6.910495 4.659009 5.957931 5.393335 7.551697 38 H 3.707477 5.653484 5.091709 5.580995 3.188967 39 H 4.605849 7.257930 3.369882 7.385676 4.197512 40 H 4.711249 8.512578 2.161110 9.970309 6.014905 41 H 5.593946 9.417497 2.143793 9.809657 5.321470 42 H 1.080347 6.925071 4.875357 8.200756 3.149627 43 H 7.618095 1.079845 9.810923 2.943214 8.516113 44 H 3.134324 8.550976 5.900636 8.600379 1.080344 45 H 9.173202 2.746520 11.342642 2.161853 9.651711 46 H 7.210074 4.023728 8.801608 2.145956 6.906213 47 H 10.885137 5.077514 13.182006 3.404453 10.989034 48 H 9.312397 5.884860 11.087673 3.404658 8.695697 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805044 6.145933 8.074117 7.524361 8.389760 33 H 5.744752 4.810699 6.817070 6.048001 6.948018 34 H 7.008041 6.345507 8.214027 7.654705 8.499826 35 H 6.208006 4.753262 7.158069 5.933564 7.041443 36 H 7.668582 6.415688 8.736026 7.653721 8.731082 37 H 6.494393 5.650601 7.607807 6.897227 7.785085 38 H 6.940091 5.166853 7.779498 6.241407 7.477360 39 H 8.778626 6.965434 9.658686 8.037778 9.330830 40 H 11.148108 10.201860 12.377761 11.529008 12.553619 41 H 11.191360 9.445583 12.119490 10.520483 11.815853 42 H 9.257215 8.434501 10.368261 9.638393 10.542333 43 H 2.931364 4.299551 4.260163 5.300613 5.284873 44 H 9.805622 8.155479 10.514857 8.989001 10.142714 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261767 3.316125 0.000000 34 H 9.863782 2.595878 1.778730 0.000000 35 H 8.290713 3.058536 4.274442 4.726638 0.000000 36 H 10.018350 2.494292 4.741463 4.533669 1.776111 37 H 9.103970 2.475914 4.896141 4.856741 1.774527 38 H 8.643489 4.034869 2.566637 3.477956 3.475484 39 H 10.481068 4.297684 4.508464 4.620043 3.511440 40 H 13.912677 4.513629 6.141316 4.679871 6.473334 41 H 12.961104 5.788883 6.573285 6.162816 5.545002 42 H 11.821757 4.754469 3.634863 2.541872 6.739242 43 H 6.625172 5.158062 4.668443 5.281210 5.936031 44 H 11.126466 6.907395 4.773586 5.187332 7.119397 45 H 4.584070 6.830938 6.002452 7.062422 6.641842 46 H 4.598855 5.583472 4.264775 5.810356 3.948693 47 H 2.674809 8.949360 7.732884 9.072836 8.159123 48 H 2.675666 8.055526 6.498049 8.157933 6.177755 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975367 4.812361 0.000000 39 H 3.135355 4.678219 2.401711 0.000000 40 H 4.986883 6.192083 6.023744 4.948128 0.000000 41 H 4.510855 6.278305 4.741083 2.495395 4.297308 42 H 6.247478 7.042236 4.523977 5.261203 4.306519 43 H 6.831427 5.626115 6.641817 8.315985 9.351584 44 H 7.182069 8.308154 3.713296 4.573602 6.813157 45 H 7.950681 6.658841 7.493784 9.290993 11.200001 46 H 5.620715 5.092364 4.207785 5.937772 9.433585 47 H 9.705370 8.495273 8.826161 10.719882 13.288437 48 H 7.922203 7.343358 6.295826 8.002688 11.857129 41 42 43 44 45 41 H 0.000000 42 H 6.049616 0.000000 43 H 10.460686 7.595448 0.000000 44 H 5.553262 4.165320 9.357854 0.000000 45 H 11.635334 9.351977 2.297319 10.328862 0.000000 46 H 8.421686 7.814558 4.764751 7.318286 4.294074 47 H 13.172890 11.222017 4.718018 11.487193 2.455936 48 H 10.455788 9.999508 6.316576 8.894849 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833374 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6009456251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5588067389 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3419 3123. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1530 435. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000406 -0.000002826 -0.000001836 2 9 0.000000281 -0.000001898 -0.000000425 3 9 -0.000000223 0.000001549 0.000000161 4 8 -0.000000232 0.000001341 0.000000431 5 7 0.000000082 -0.000000732 0.000002716 6 7 -0.000000083 -0.000000314 -0.000001330 7 7 0.000000004 0.000000460 0.000003231 8 7 0.000000125 -0.000000725 0.000004585 9 7 -0.000000126 0.000001713 -0.000000218 10 6 0.000000029 0.000000159 0.000000066 11 6 0.000000036 -0.000000343 -0.000001429 12 6 0.000000172 -0.000001150 0.000001179 13 6 -0.000000073 0.000000487 0.000000146 14 6 -0.000000157 0.000000935 -0.000002550 15 6 0.000000207 -0.000000976 -0.000001557 16 6 0.000000078 -0.000000511 -0.000000147 17 6 -0.000000307 0.000001914 0.000000320 18 6 0.000000115 -0.000001199 -0.000001384 19 6 0.000000021 -0.000000206 -0.000000126 20 6 -0.000000300 0.000002299 0.000000379 21 6 0.000000178 -0.000001354 0.000003311 22 6 0.000000338 -0.000002673 -0.000001597 23 6 -0.000000194 0.000001207 0.000000155 24 6 0.000000105 -0.000000603 -0.000001106 25 6 -0.000000003 0.000000477 0.000004480 26 6 0.000000287 -0.000001360 -0.000001415 27 6 -0.000000095 0.000000788 -0.000000675 28 6 0.000000114 -0.000000677 -0.000001403 29 6 0.000000041 0.000001325 -0.000000226 30 6 0.000000073 0.000000641 -0.000000733 31 6 -0.000000658 0.000001046 -0.000000163 32 1 0.000000146 -0.000001143 -0.000001817 33 1 0.000000196 -0.000001202 0.000001309 34 1 0.000000315 -0.000002113 0.000000835 35 1 -0.000000285 0.000001769 -0.000002218 36 1 -0.000000225 0.000001418 -0.000002541 37 1 -0.000000127 0.000000582 -0.000003635 38 1 -0.000000183 0.000001459 0.000001539 39 1 -0.000000367 0.000002754 0.000000562 40 1 0.000000150 -0.000001040 -0.000000315 41 1 -0.000000487 0.000003387 0.000000596 42 1 0.000000404 -0.000002363 0.000002910 43 1 0.000000503 -0.000003539 -0.000001795 44 1 -0.000000130 0.000001298 0.000005278 45 1 0.000000318 -0.000002399 -0.000001953 46 1 -0.000000222 0.000001333 -0.000000299 47 1 0.000000138 -0.000001372 -0.000001481 48 1 -0.000000383 0.000002375 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005278 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000077 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 82 DE= 1.77D-11 DEPred=-1.55D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00198 0.00292 0.00335 0.00512 0.00604 Eigenvalues --- 0.00895 0.01036 0.01209 0.01490 0.01539 Eigenvalues --- 0.01762 0.01859 0.01961 0.02092 0.02102 Eigenvalues --- 0.02152 0.02163 0.02181 0.02199 0.02208 Eigenvalues --- 0.02212 0.02217 0.02224 0.02250 0.02264 Eigenvalues --- 0.02271 0.02283 0.02297 0.02330 0.02483 Eigenvalues --- 0.02513 0.02737 0.02808 0.03080 0.03916 Eigenvalues --- 0.04965 0.05197 0.05336 0.05556 0.05620 Eigenvalues --- 0.05686 0.05874 0.06330 0.06474 0.06877 Eigenvalues --- 0.07898 0.08215 0.08357 0.09319 0.12409 Eigenvalues --- 0.14155 0.14797 0.15302 0.15937 0.15974 Eigenvalues --- 0.16000 0.16003 0.16004 0.16007 0.16014 Eigenvalues --- 0.16023 0.16086 0.16140 0.16353 0.17083 Eigenvalues --- 0.17650 0.19377 0.19893 0.21965 0.21999 Eigenvalues --- 0.22774 0.22927 0.23290 0.23978 0.24087 Eigenvalues --- 0.24285 0.24707 0.24864 0.24995 0.25103 Eigenvalues --- 0.25431 0.25902 0.26024 0.26548 0.27581 Eigenvalues --- 0.28720 0.29200 0.29790 0.30912 0.32066 Eigenvalues --- 0.32643 0.32760 0.33363 0.34509 0.34544 Eigenvalues --- 0.34631 0.34705 0.34875 0.35043 0.35086 Eigenvalues --- 0.35480 0.35489 0.35498 0.35619 0.35648 Eigenvalues --- 0.35723 0.35796 0.35986 0.36051 0.36202 Eigenvalues --- 0.36392 0.39990 0.41997 0.42180 0.42610 Eigenvalues --- 0.43046 0.43527 0.44530 0.45900 0.46406 Eigenvalues --- 0.46717 0.47017 0.47547 0.47821 0.47853 Eigenvalues --- 0.48316 0.48838 0.49641 0.50188 0.52021 Eigenvalues --- 0.52359 0.53511 0.54892 0.56453 0.61100 Eigenvalues --- 0.64351 0.66203 1.27911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.34016441D-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: 0.28560 0.71440 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 -0.00000 0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 0.00000 2.55662 R4 2.53308 0.00000 -0.00000 0.00000 -0.00000 2.53308 R5 2.65693 0.00000 -0.00000 0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 -0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 -0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 -0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 -0.00000 0.00000 2.94525 R17 2.92708 0.00000 -0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 -0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 -0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 0.00000 -0.00000 2.63369 R25 2.63583 0.00000 0.00000 -0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 0.00000 -0.00000 2.62783 R31 2.04658 0.00000 -0.00000 0.00000 0.00000 2.04658 R32 2.58414 0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 0.00000 0.00000 -0.00000 0.00000 2.61925 R35 2.04548 0.00000 0.00000 -0.00000 0.00000 2.04548 R36 2.61732 0.00000 0.00000 -0.00000 0.00000 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 -0.00000 -0.00000 0.00000 -0.00000 2.04156 R39 2.04061 0.00000 -0.00000 0.00000 0.00000 2.04061 R40 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 -0.00000 -0.00000 0.00000 -0.00000 2.04917 R45 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 0.00000 -0.00000 0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 -0.00000 0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 -0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 0.00000 -0.00000 0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 -0.00000 0.00000 0.00000 1.87569 A3 2.09721 0.00000 0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 0.00000 0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 -0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 0.00000 -0.00000 0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 0.00000 0.00000 1.79173 A8 1.79082 -0.00000 -0.00000 0.00000 -0.00000 1.79082 A9 1.87538 0.00000 0.00000 -0.00000 0.00000 1.87538 A10 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 -0.00000 0.00000 -0.00000 1.92490 A13 1.91008 0.00000 -0.00000 0.00000 0.00000 1.91008 A14 1.92177 0.00000 0.00000 -0.00000 0.00000 1.92177 A15 1.94445 0.00000 0.00000 -0.00000 0.00000 1.94445 A16 1.95992 -0.00000 -0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 -0.00000 0.00000 -0.00000 1.85630 A18 1.92548 0.00000 -0.00000 0.00000 0.00000 1.92548 A19 1.89944 -0.00000 0.00000 -0.00000 0.00000 1.89944 A20 1.87472 0.00000 0.00000 -0.00000 0.00000 1.87472 A21 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 -0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 -0.00000 0.00000 -0.00000 0.00000 1.87827 A24 1.89912 -0.00000 -0.00000 0.00000 0.00000 1.89912 A25 1.94837 -0.00000 -0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 0.00000 -0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 -0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 0.00000 -0.00000 0.00000 0.00000 2.03128 A30 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A31 1.92868 -0.00000 0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 0.00000 -0.00000 0.00000 -0.00000 1.91882 A33 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 0.00000 0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 0.00000 0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 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0.00000 1.92810 A55 2.14125 -0.00000 -0.00000 0.00000 -0.00000 2.14125 A56 2.21382 0.00000 0.00000 -0.00000 0.00000 2.21382 A57 1.92114 -0.00000 0.00000 -0.00000 0.00000 1.92114 A58 2.11133 0.00000 -0.00000 0.00000 -0.00000 2.11133 A59 2.25062 0.00000 0.00000 0.00000 0.00000 2.25062 A60 2.06846 0.00000 0.00000 -0.00000 0.00000 2.06846 A61 2.08445 -0.00000 0.00000 -0.00000 -0.00000 2.08445 A62 2.13027 -0.00000 -0.00000 0.00000 0.00000 2.13027 A63 2.12162 0.00000 0.00000 -0.00000 0.00000 2.12162 A64 2.08392 0.00000 -0.00000 0.00000 0.00000 2.08392 A65 2.07764 -0.00000 -0.00000 -0.00000 -0.00000 2.07764 A66 2.00330 0.00000 0.00000 -0.00000 -0.00000 2.00330 A67 2.12355 -0.00000 -0.00000 0.00000 0.00000 2.12355 A68 2.15632 -0.00000 -0.00000 0.00000 0.00000 2.15632 A69 2.10725 -0.00000 0.00000 -0.00000 0.00000 2.10725 A70 2.10143 0.00000 0.00000 -0.00000 0.00000 2.10143 A71 2.07443 0.00000 -0.00000 0.00000 -0.00000 2.07443 A72 2.10697 -0.00000 0.00000 -0.00000 0.00000 2.10697 A73 2.07690 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D115 3.14063 0.00000 -0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 0.00000 -0.00000 0.00000 -0.00000 0.00088 D117 -0.00146 0.00000 0.00000 -0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 0.00000 -0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 -0.00000 0.00000 -0.00525 D121 0.00344 0.00000 -0.00000 0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.343955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708868 2.595367 2 9 0 -3.549901 -0.981873 1.771360 3 9 0 -6.992974 -0.952895 -1.393281 4 8 0 -0.814894 0.231205 -1.270362 5 7 0 -2.111733 2.017693 0.699443 6 7 0 1.553707 -1.055946 0.250851 7 7 0 -1.844001 2.724649 -0.423010 8 7 0 -3.651477 3.571094 0.626999 9 7 0 8.626134 1.001705 -1.667494 10 6 0 -1.512632 -0.224612 -0.138024 11 6 0 -0.879755 -1.584673 0.284825 12 6 0 -1.359981 0.815569 0.999496 13 6 0 -2.998398 -0.432616 -0.467549 14 6 0 -0.817421 -2.562685 -0.892877 15 6 0 0.487349 -1.413735 0.896257 16 6 0 -3.943222 -0.796316 0.490260 17 6 0 -3.470651 -0.255243 -1.767948 18 6 0 2.655985 -0.987361 1.076716 19 6 0 -5.286857 -0.977084 0.213076 20 6 0 -4.810285 -0.426549 -2.099271 21 6 0 -3.195498 2.528515 1.301673 22 6 0 2.413458 -1.305262 2.384418 23 6 0 -5.696579 -0.784503 -1.096950 24 6 0 3.950458 -0.574593 0.500783 25 6 0 -2.794227 3.643731 -0.420066 26 6 0 5.148903 -0.723944 1.209475 27 6 0 3.985172 -0.018211 -0.783537 28 6 0 6.353260 -0.318243 0.657515 29 6 0 5.184391 0.388965 -1.346576 30 6 0 6.374176 0.241648 -0.625178 31 6 0 7.619625 0.661802 -1.202088 32 1 0 -1.533291 -2.001976 1.055952 33 1 0 -0.304797 1.077921 1.097340 34 1 0 -1.724113 0.427688 1.949761 35 1 0 -0.155895 -2.177018 -1.669260 36 1 0 -1.812399 -2.713202 -1.318443 37 1 0 -0.436366 -3.529167 -0.554821 38 1 0 -1.006736 1.179339 -1.369361 39 1 0 -2.756413 0.018056 -2.534807 40 1 0 -5.984388 -1.255959 0.992377 41 1 0 -5.164698 -0.286458 -3.113111 42 1 0 -3.603712 2.118372 2.213974 43 1 0 3.097932 -1.312022 3.219591 44 1 0 -2.863463 4.390517 -1.197665 45 1 0 5.150325 -1.171893 2.197003 46 1 0 3.058061 0.092265 -1.333353 47 1 0 7.277069 -0.438529 1.211733 48 1 0 5.203463 0.821520 -2.340439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446699 0.000000 3 F 8.750549 4.676596 0.000000 4 O 4.602665 4.266602 6.291730 0.000000 5 N 5.071709 3.494957 6.085261 2.958625 0.000000 6 N 2.560235 5.325810 8.703996 3.095339 4.804575 7 N 5.961684 4.632888 6.401381 2.827424 1.353280 8 N 7.155680 4.695677 5.976087 4.775043 2.188404 9 N 9.349482 12.806878 15.743323 9.480739 11.042482 10 C 3.851523 2.893036 5.669234 1.405986 2.467428 11 C 2.835342 3.114937 6.370764 2.391699 3.829715 12 C 3.661854 2.936379 6.370515 2.406420 1.449229 13 C 5.012729 2.370349 4.133316 2.419268 2.855181 14 C 3.921936 4.130808 6.401507 2.819277 5.019023 15 C 1.745798 4.153516 7.836427 3.015941 4.309137 16 C 5.232020 1.352905 3.587928 3.733902 3.364038 17 C 6.248241 3.613997 3.610243 2.745408 3.619518 18 C 2.534929 6.244644 9.960145 4.363563 5.648346 19 C 6.539251 2.333515 2.343459 4.864052 4.391658 20 C 7.395919 4.108375 2.353634 4.133144 4.592310 21 C 5.938535 3.559358 5.814105 4.190498 1.340958 22 C 1.716103 6.003504 10.142787 5.112769 5.861614 23 C 7.494042 3.588090 1.340451 4.989246 4.891876 24 C 3.982463 7.618112 11.112574 5.147315 6.596179 25 C 7.097024 5.173935 6.301238 4.035604 2.088803 26 C 4.707763 8.720746 12.419820 6.529071 7.777759 27 C 4.968324 8.014578 11.034723 4.831133 6.596695 28 C 6.081624 9.987674 13.517784 7.443187 8.781483 29 C 6.286885 9.374890 12.251163 6.001843 7.750637 30 C 6.760763 10.282397 13.442381 7.217970 8.770382 31 C 8.192100 11.674817 14.702784 8.445779 10.007676 32 H 2.776649 2.370471 6.075150 3.303774 4.076693 33 H 3.337918 3.902275 7.420183 2.565763 2.075214 34 H 3.338705 2.313480 6.390840 3.351786 2.059529 35 H 4.386688 4.978506 6.951280 2.528426 5.199198 36 H 4.789372 3.945035 5.471987 3.109157 5.151973 37 H 3.829595 4.646927 7.094315 3.846515 5.928549 38 H 5.213274 4.582865 6.354687 0.972400 2.490744 39 H 6.454322 4.491387 4.493804 2.326747 3.856752 40 H 6.945965 2.570733 2.607769 5.835693 5.079377 41 H 8.348580 5.191265 2.597027 4.752314 5.400488 42 H 5.815967 3.132143 5.825124 4.845565 2.128366 43 H 2.453220 6.811758 11.101079 6.152352 6.676732 44 H 8.044314 6.176478 6.755973 4.637003 3.129602 45 H 4.442048 8.712704 12.664826 7.040962 8.071780 46 H 4.895419 7.379578 10.105407 3.875959 5.879311 47 H 6.783431 10.855030 14.514986 8.490537 9.718286 48 H 7.107695 9.837708 12.361179 6.141186 8.011480 6 7 8 9 10 6 N 0.000000 7 N 5.127514 0.000000 8 N 6.974591 2.255207 0.000000 9 N 7.611387 10.683679 12.751713 0.000000 10 C 3.200746 2.981469 4.423494 10.326554 0.000000 11 C 2.490471 4.472254 5.863570 10.043049 1.558557 12 C 3.542967 2.429482 3.603141 10.337794 1.548945 13 C 4.650409 3.361984 4.201695 11.773993 1.536019 14 C 3.033253 5.406528 6.925687 10.123519 2.553372 15 C 1.296797 4.929693 6.484666 8.868314 2.546306 16 C 5.508263 4.199760 4.379278 12.879344 2.574754 17 C 5.473651 3.651657 4.517668 12.162328 2.547829 18 C 1.379048 6.023127 7.795244 6.865112 4.408485 19 C 6.841123 5.095163 4.850951 14.178275 3.864487 20 C 6.813194 4.640986 4.975595 13.519013 3.842108 21 C 6.042147 2.199896 1.322903 12.284059 3.533337 22 C 2.313750 6.499830 7.978145 7.767718 4.790062 23 C 7.379492 5.254588 5.111327 14.444936 4.328791 24 C 2.457353 6.731578 8.659796 5.389628 5.511435 25 C 6.437517 1.321988 1.355175 11.788173 4.084864 26 C 3.735587 7.966084 9.809857 4.831765 6.814773 27 C 2.838815 6.452326 8.555181 4.833233 5.539416 28 C 4.872913 8.810323 10.734180 3.509115 7.906573 29 C 4.221540 7.463691 9.596536 3.510561 6.832802 30 C 5.068342 8.587467 10.637991 2.595271 7.915582 31 C 6.469702 9.717124 11.783347 1.159827 9.236670 32 H 3.327569 4.962343 5.977442 10.938610 2.141267 33 H 2.953636 2.718883 4.199690 9.349420 2.163696 34 H 3.978890 3.304609 3.917324 10.979146 2.197513 35 H 2.804705 5.331902 7.108635 9.339610 2.827952 36 H 4.066921 5.511172 6.830763 11.085366 2.770619 37 H 3.275107 6.411632 7.883359 10.192927 3.500308 38 H 3.765296 1.996140 4.086637 9.639119 1.934735 39 H 5.243140 3.552159 4.839653 11.457844 2.711172 40 H 7.577120 5.915350 5.373678 15.021296 4.726319 41 H 7.552835 5.227852 5.582022 13.926099 4.710897 42 H 6.366248 3.227668 2.152016 12.879514 3.923529 43 H 3.356132 7.347513 8.724727 7.732914 5.806319 44 H 7.160555 2.101074 2.149841 11.988146 4.924124 45 H 4.091040 8.424256 10.120897 5.633837 7.123530 46 H 2.468029 5.638118 7.807889 5.651741 4.735024 47 H 5.836212 9.791425 11.655561 3.490588 8.895305 48 H 4.853904 7.547529 9.735287 3.492850 7.144996 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078110 0.000000 15 C 1.507329 2.897082 3.869496 2.494697 0.000000 16 C 3.169944 3.087172 1.393689 3.847566 4.491771 17 C 3.562865 3.641471 1.394819 3.623489 4.909772 18 C 3.672238 4.402783 5.887661 4.292492 2.217508 19 C 4.449366 4.387758 2.448824 4.869612 5.830854 20 C 4.740700 4.801023 2.438337 4.686303 6.165440 21 C 4.828557 2.528758 3.455039 6.032547 5.410089 22 C 3.915560 4.544752 6.179273 4.770781 2.436449 23 C 5.074581 5.075569 2.792874 5.197092 6.527616 24 C 4.939419 5.511990 7.017438 5.350465 3.585204 25 C 5.612333 3.474294 4.081734 6.530767 6.170852 26 C 6.159589 6.691768 8.323208 6.587706 4.722711 27 C 5.221371 5.696056 7.002988 5.436101 4.123586 28 C 7.352499 7.803625 9.419785 7.672020 5.972102 29 C 6.582597 6.965260 8.270775 6.703717 5.508378 30 C 7.535453 7.923770 9.398118 7.723665 6.301570 31 C 8.916110 9.246834 10.699519 9.037514 7.718825 32 H 1.093567 2.823434 2.632581 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180641 2.622266 34 H 2.744913 1.089057 2.864841 4.224336 3.064518 35 H 2.166401 4.186605 3.544979 1.090471 2.752861 36 H 2.171145 4.246145 2.707709 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726524 38 H 3.223696 2.422518 2.716318 3.776986 3.753578 39 H 3.747121 3.882957 2.129605 3.621582 4.933986 40 H 5.163910 5.067191 3.424239 5.653254 6.474374 41 H 5.620682 5.709980 3.422457 5.386044 7.020785 42 H 4.985389 2.864713 3.750268 6.271223 5.563177 43 H 4.950675 5.415575 7.178691 5.814339 3.496194 44 H 6.468058 4.457379 4.879947 7.254392 7.021523 45 H 6.339454 6.911448 8.605119 6.862627 4.847038 46 H 4.575698 5.048212 6.140506 4.718277 3.721257 47 H 8.288943 8.730203 10.411785 8.629148 6.866648 48 H 7.048923 7.364374 8.505946 7.056864 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627968 6.794393 0.000000 19 C 1.383786 2.782825 7.989663 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503139 4.153022 6.830216 4.224696 4.786060 22 C 6.652386 7.277872 1.367467 8.007326 8.547401 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896801 7.766723 1.475716 9.250555 9.139630 25 C 4.675778 4.180471 7.306995 5.288290 4.842666 26 C 9.120814 9.131343 2.510309 10.486275 10.498651 27 C 8.067679 7.524264 2.483250 9.374604 8.902694 28 C 10.308931 10.119094 3.780646 11.667215 11.499406 29 C 9.385743 8.689206 3.762905 10.674532 10.056101 30 C 10.429298 9.923378 4.269876 11.754474 11.300956 31 C 11.776654 11.142504 5.705296 13.086860 12.509681 32 H 2.753433 3.844327 4.310442 3.981218 4.814155 33 H 4.137565 4.473235 3.609992 5.461309 5.725485 34 H 2.924513 4.163910 4.685064 4.205069 5.162252 35 H 4.573152 3.832828 4.106377 5.595516 4.991233 36 H 3.389140 2.998903 5.355536 4.175106 3.850428 37 H 4.567134 4.625705 4.322653 5.534443 5.580567 38 H 3.998044 2.878850 4.908503 5.047148 4.192688 39 H 3.350037 1.083006 6.583921 3.865787 2.146102 40 H 2.151686 3.865191 8.644959 1.082420 3.409506 41 H 3.838781 2.163384 8.899943 3.399324 1.083099 42 H 3.403213 4.637613 7.079741 4.051965 5.151362 43 H 7.569218 8.314963 2.211930 8.913810 9.571534 44 H 5.560414 4.719849 8.034842 6.055920 5.273247 45 H 9.259948 9.533221 2.740589 10.625850 10.873236 46 H 7.289246 6.552382 2.671270 8.554099 7.922542 47 H 11.249155 11.154622 4.655520 12.615055 12.532639 48 H 9.710412 8.759419 4.630188 10.945421 10.094107 21 22 23 24 25 21 C 0.000000 22 C 6.879722 0.000000 23 C 4.794256 8.841030 0.000000 24 C 7.831692 2.538568 9.780703 0.000000 25 C 2.090242 7.712175 5.337704 8.008308 0.000000 26 C 8.956339 3.033328 11.088180 1.400292 9.210065 27 C 7.899110 3.763340 9.717084 1.400087 7.713766 28 C 9.984876 4.413439 12.185818 2.421515 10.026711 29 C 9.045078 4.946594 10.946910 2.421522 8.666618 30 C 10.026025 5.209403 12.123476 2.794359 9.781403 31 C 11.257012 6.620917 13.394929 4.229802 10.860560 32 H 4.832045 4.222210 4.842540 5.693605 5.970142 33 H 3.240699 3.837322 6.111861 4.603681 3.883705 34 H 2.645462 4.506832 5.150956 5.941789 4.135717 35 H 6.340952 4.877893 5.741587 4.913145 6.511713 36 H 6.021094 5.792351 4.342326 6.410441 6.494741 37 H 6.910492 4.659011 5.957930 5.393333 7.551698 38 H 3.707476 5.653479 5.091710 5.580994 3.188968 39 H 4.605842 7.257928 3.369882 7.385673 4.197509 40 H 4.711244 8.512581 2.161110 9.970311 6.014906 41 H 5.593938 9.417496 2.143793 9.809655 5.321467 42 H 1.080347 6.925074 4.875346 8.200766 3.149627 43 H 7.618097 1.079845 9.810924 2.943215 8.516110 44 H 3.134324 8.550971 5.900637 8.600382 1.080344 45 H 9.173189 2.746517 11.342642 2.161853 9.651693 46 H 7.210109 4.023731 8.801609 2.145956 6.906249 47 H 10.885133 5.077513 13.182005 3.404453 10.989023 48 H 9.312431 5.884863 11.087673 3.404658 8.695732 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805046 6.145931 8.074118 7.524359 8.389760 33 H 5.744748 4.810721 6.817069 6.048022 6.948028 34 H 7.008040 6.345524 8.214028 7.654721 8.499835 35 H 6.208012 4.753250 7.158073 5.933552 7.041439 36 H 7.668587 6.415678 8.736029 7.653711 8.731079 37 H 6.494401 5.650586 7.607812 6.897213 7.785080 38 H 6.940084 5.166861 7.779493 6.241415 7.477361 39 H 8.778624 6.965431 9.658683 8.037776 9.330827 40 H 11.148109 10.201864 12.377762 11.529012 12.553622 41 H 11.191358 9.445580 12.119487 10.520479 11.815849 42 H 9.257215 8.434525 10.368266 9.638419 10.542349 43 H 2.931362 4.299555 4.260163 5.300617 5.284875 44 H 9.805612 8.155500 10.514851 8.989024 10.142723 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261779 3.316123 0.000000 34 H 9.863792 2.595876 1.778730 0.000000 35 H 8.290708 3.058536 4.274444 4.726639 0.000000 36 H 10.018346 2.494292 4.741464 4.533667 1.776111 37 H 9.103964 2.475914 4.896142 4.856740 1.774527 38 H 8.643490 4.034869 2.566636 3.477956 3.475486 39 H 10.481065 4.297686 4.508462 4.620043 3.511441 40 H 13.912680 4.513630 6.141317 4.679872 6.473330 41 H 12.961100 5.788886 6.573284 6.162816 5.545000 42 H 11.821775 4.754463 3.634866 2.541872 6.739238 43 H 6.625174 5.158062 4.668440 5.281210 5.936032 44 H 11.126476 6.907395 4.773585 5.187333 7.119399 45 H 4.584070 6.830941 6.002439 7.062413 6.641855 46 H 4.598855 5.583469 4.264809 5.810381 3.948669 47 H 2.674809 8.949362 7.732878 9.072833 8.159131 48 H 2.675666 8.055523 6.498077 8.157955 6.177736 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975369 4.812362 0.000000 39 H 3.135359 4.678222 2.401711 0.000000 40 H 4.986878 6.192080 6.023745 4.948128 0.000000 41 H 4.510856 6.278306 4.741084 2.495395 4.297308 42 H 6.247469 7.042230 4.523976 5.261194 4.306510 43 H 6.831428 5.626117 6.641811 8.315982 9.351587 44 H 7.182071 8.308155 3.713297 4.573601 6.813159 45 H 7.950693 6.658859 7.493773 9.290991 11.200002 46 H 5.620697 5.092338 4.207802 5.937770 9.433590 47 H 9.705377 8.495284 8.826153 10.719879 13.288438 48 H 7.922187 7.343336 6.295840 8.002685 11.857133 41 42 43 44 45 41 H 0.000000 42 H 6.049605 0.000000 43 H 10.460686 7.595452 0.000000 44 H 5.553261 4.165320 9.357848 0.000000 45 H 11.635334 9.351967 2.297311 10.328842 0.000000 46 H 8.421682 7.814592 4.764756 7.318321 4.294074 47 H 13.172887 11.222015 4.718015 11.487179 2.455936 48 H 10.455783 9.999542 6.316581 8.894885 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833375 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6008965823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5587576877 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2498 969. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3450 3027. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000407 -0.000002943 -0.000001897 2 9 0.000000278 -0.000001906 -0.000000410 3 9 -0.000000245 0.000001546 0.000000156 4 8 -0.000000155 0.000001422 0.000000491 5 7 0.000000089 -0.000000771 0.000002449 6 7 0.000000097 -0.000000354 -0.000001273 7 7 0.000000103 0.000000507 0.000003403 8 7 0.000000218 -0.000000540 0.000004600 9 7 -0.000000235 0.000001693 -0.000000171 10 6 -0.000000050 0.000000132 0.000000111 11 6 0.000000042 -0.000000313 -0.000001470 12 6 0.000000156 -0.000001067 0.000001150 13 6 -0.000000104 0.000000528 0.000000123 14 6 -0.000000156 0.000000935 -0.000002529 15 6 0.000000058 -0.000000919 -0.000001468 16 6 0.000000091 -0.000000509 -0.000000144 17 6 -0.000000290 0.000001921 0.000000356 18 6 0.000000227 -0.000001241 -0.000001368 19 6 0.000000003 -0.000000199 -0.000000148 20 6 -0.000000334 0.000002283 0.000000396 21 6 0.000000236 -0.000001418 0.000003344 22 6 0.000000363 -0.000002529 -0.000001720 23 6 -0.000000132 0.000001220 0.000000147 24 6 0.000000029 -0.000000623 -0.000001159 25 6 -0.000000139 0.000000239 0.000004401 26 6 0.000000150 -0.000001394 -0.000001502 27 6 -0.000000131 0.000000770 -0.000000490 28 6 0.000000116 -0.000000828 -0.000001213 29 6 -0.000000251 0.000001390 -0.000000286 30 6 -0.000000077 0.000000585 -0.000000637 31 6 -0.000000146 0.000001197 -0.000000395 32 1 0.000000145 -0.000001162 -0.000001819 33 1 0.000000174 -0.000001199 0.000001307 34 1 0.000000310 -0.000002126 0.000000834 35 1 -0.000000275 0.000001777 -0.000002225 36 1 -0.000000225 0.000001417 -0.000002538 37 1 -0.000000116 0.000000576 -0.000003639 38 1 -0.000000184 0.000001469 0.000001528 39 1 -0.000000412 0.000002717 0.000000553 40 1 0.000000150 -0.000001032 -0.000000316 41 1 -0.000000484 0.000003380 0.000000602 42 1 0.000000349 -0.000002377 0.000002972 43 1 0.000000487 -0.000003523 -0.000001800 44 1 -0.000000132 0.000001293 0.000005285 45 1 0.000000343 -0.000002460 -0.000001978 46 1 -0.000000192 0.000001391 -0.000000272 47 1 0.000000195 -0.000001420 -0.000001518 48 1 -0.000000349 0.000002462 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005285 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000033 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 83 DE= -2.59D-11 DEPred=-2.34D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 4.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00157 0.00293 0.00353 0.00421 0.00603 Eigenvalues --- 0.00867 0.01040 0.01177 0.01487 0.01520 Eigenvalues --- 0.01776 0.01875 0.01958 0.02096 0.02102 Eigenvalues --- 0.02152 0.02163 0.02183 0.02197 0.02210 Eigenvalues --- 0.02212 0.02219 0.02223 0.02250 0.02262 Eigenvalues --- 0.02274 0.02283 0.02297 0.02326 0.02474 Eigenvalues --- 0.02517 0.02734 0.02808 0.03050 0.03918 Eigenvalues --- 0.04963 0.05177 0.05322 0.05516 0.05621 Eigenvalues --- 0.05693 0.05954 0.06360 0.06475 0.06970 Eigenvalues --- 0.07873 0.08251 0.08383 0.09328 0.12414 Eigenvalues --- 0.14414 0.15010 0.15220 0.15935 0.15995 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16015 Eigenvalues --- 0.16023 0.16083 0.16139 0.16318 0.17112 Eigenvalues --- 0.17592 0.19551 0.20455 0.21971 0.22090 Eigenvalues --- 0.22746 0.23112 0.23307 0.24054 0.24086 Eigenvalues --- 0.24244 0.24725 0.24870 0.25003 0.25137 Eigenvalues --- 0.25397 0.25906 0.26045 0.26536 0.27471 Eigenvalues --- 0.28612 0.29251 0.29763 0.31051 0.32128 Eigenvalues --- 0.32645 0.32888 0.33088 0.34512 0.34553 Eigenvalues --- 0.34634 0.34705 0.34884 0.35066 0.35255 Eigenvalues --- 0.35479 0.35488 0.35504 0.35602 0.35648 Eigenvalues --- 0.35719 0.35782 0.35998 0.36055 0.36212 Eigenvalues --- 0.36309 0.40130 0.42005 0.42255 0.42586 Eigenvalues --- 0.43203 0.43535 0.44625 0.45913 0.46207 Eigenvalues --- 0.46727 0.47124 0.47552 0.47856 0.47871 Eigenvalues --- 0.48354 0.48784 0.49596 0.50237 0.51990 Eigenvalues --- 0.52386 0.53537 0.54985 0.56474 0.60882 Eigenvalues --- 0.64413 0.65928 1.28041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.23978782D-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: 0.76693 0.23307 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 -0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 0.00000 -0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 -0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 0.00000 -0.00000 0.00000 0.00000 2.63583 R26 2.06069 0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 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D116 0.00088 -0.00000 0.00000 -0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 -0.00000 0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.604399D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758883 -1.708875 2.595364 2 9 0 -3.549898 -0.981869 1.771362 3 9 0 -6.992977 -0.952895 -1.393274 4 8 0 -0.814896 0.231202 -1.270366 5 7 0 -2.111729 2.017693 0.699438 6 7 0 1.553707 -1.055947 0.250850 7 7 0 -1.844001 2.724645 -0.423018 8 7 0 -3.651467 3.571100 0.627000 9 7 0 8.626133 1.001714 -1.667488 10 6 0 -1.512632 -0.224613 -0.138026 11 6 0 -0.879756 -1.584675 0.284823 12 6 0 -1.359978 0.815569 0.999492 13 6 0 -2.998399 -0.432617 -0.467549 14 6 0 -0.817421 -2.562688 -0.892879 15 6 0 0.487348 -1.413737 0.896255 16 6 0 -3.943222 -0.796314 0.490262 17 6 0 -3.470654 -0.255246 -1.767948 18 6 0 2.655984 -0.987363 1.076716 19 6 0 -5.286857 -0.977082 0.213080 20 6 0 -4.810289 -0.426552 -2.099269 21 6 0 -3.195489 2.528521 1.301674 22 6 0 2.413456 -1.305266 2.384417 23 6 0 -5.696581 -0.784503 -1.096946 24 6 0 3.950457 -0.574593 0.500784 25 6 0 -2.794224 3.643730 -0.420071 26 6 0 5.148902 -0.723949 1.209474 27 6 0 3.985170 -0.018205 -0.783533 28 6 0 6.353259 -0.318246 0.657515 29 6 0 5.184389 0.388974 -1.346571 30 6 0 6.374174 0.241652 -0.625174 31 6 0 7.619623 0.661809 -1.202083 32 1 0 -1.533292 -2.001977 1.055949 33 1 0 -0.304794 1.077919 1.097334 34 1 0 -1.724109 0.427689 1.949757 35 1 0 -0.155894 -2.177020 -1.669262 36 1 0 -1.812399 -2.713203 -1.318445 37 1 0 -0.436367 -3.529170 -0.554822 38 1 0 -1.006737 1.179336 -1.369366 39 1 0 -2.756417 0.018051 -2.534809 40 1 0 -5.984388 -1.255955 0.992383 41 1 0 -5.164703 -0.286463 -3.113108 42 1 0 -3.603699 2.118382 2.213978 43 1 0 3.097930 -1.312026 3.219590 44 1 0 -2.863463 4.390513 -1.197673 45 1 0 5.150325 -1.171903 2.197000 46 1 0 3.058059 0.092275 -1.333347 47 1 0 7.277069 -0.438536 1.211732 48 1 0 5.203461 0.821534 -2.340432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446697 0.000000 3 F 8.750547 4.676596 0.000000 4 O 4.602668 4.266601 6.291731 0.000000 5 N 5.071712 3.494957 6.085262 2.958624 0.000000 6 N 2.560235 5.325807 8.703997 3.095340 4.804572 7 N 5.961689 4.632886 6.401379 2.827422 1.353280 8 N 7.155682 4.695680 5.976096 4.775045 2.188404 9 N 9.349482 12.806874 15.743325 9.480739 11.042474 10 C 3.851524 2.893035 5.669235 1.405986 2.467428 11 C 2.835342 3.114937 6.370763 2.391699 3.829715 12 C 3.661857 2.936378 6.370515 2.406419 1.449229 13 C 5.012729 2.370349 4.133316 2.419268 2.855181 14 C 3.921935 4.130810 6.401509 2.819277 5.019023 15 C 1.745798 4.153514 7.836427 3.015943 4.309136 16 C 5.232018 1.352905 3.587928 3.733902 3.364038 17 C 6.248241 3.613997 3.610243 2.745409 3.619519 18 C 2.534929 6.244640 9.960145 4.363565 5.648344 19 C 6.539249 2.333515 2.343459 4.864052 4.391658 20 C 7.395918 4.108375 2.353634 4.133145 4.592310 21 C 5.938537 3.559362 5.814114 4.190500 1.340958 22 C 1.716103 6.003500 10.142786 5.112771 5.861614 23 C 7.494040 3.588090 1.340451 4.989247 4.891877 24 C 3.982462 7.618108 11.112575 5.147316 6.596174 25 C 7.097028 5.173934 6.301238 4.035603 2.088803 26 C 4.707763 8.720743 12.419820 6.529073 7.777757 27 C 4.968324 8.014574 11.034724 4.831132 6.596686 28 C 6.081624 9.987670 13.517785 7.443188 8.781480 29 C 6.286885 9.374886 12.251165 6.001843 7.750627 30 C 6.760763 10.282393 13.442382 7.217971 8.770375 31 C 8.192100 11.674813 14.702786 8.445780 10.007668 32 H 2.776648 2.370471 6.075148 3.303774 4.076694 33 H 3.337922 3.902274 7.420184 2.565763 2.075214 34 H 3.338707 2.313479 6.390840 3.351786 2.059529 35 H 4.386686 4.978508 6.951284 2.528425 5.199197 36 H 4.789371 3.945039 5.471990 3.109155 5.151973 37 H 3.829592 4.646929 7.094316 3.846515 5.928549 38 H 5.213278 4.582865 6.354687 0.972400 2.490743 39 H 6.454323 4.491387 4.493804 2.326748 3.856753 40 H 6.945962 2.570733 2.607769 5.835693 5.079376 41 H 8.348580 5.191265 2.597027 4.752315 5.400489 42 H 5.815967 3.132150 5.825136 4.845568 2.128366 43 H 2.453220 6.811754 11.101076 6.152354 6.676732 44 H 8.044318 6.176476 6.755972 4.637001 3.129602 45 H 4.442048 8.712701 12.664825 7.040964 8.071781 46 H 4.895419 7.379573 10.105409 3.875957 5.879299 47 H 6.783432 10.855027 14.514986 8.490539 9.718284 48 H 7.107695 9.837703 12.361182 6.141185 8.011468 6 7 8 9 10 6 N 0.000000 7 N 5.127513 0.000000 8 N 6.974589 2.255207 0.000000 9 N 7.611386 10.683674 12.751701 0.000000 10 C 3.200746 2.981467 4.423496 10.326552 0.000000 11 C 2.490471 4.472252 5.863572 10.043049 1.558557 12 C 3.542964 2.429482 3.603141 10.337787 1.548945 13 C 4.650410 3.361981 4.201700 11.773993 1.536020 14 C 3.033254 5.406525 6.925691 10.123522 2.553373 15 C 1.296797 4.929693 6.484666 8.868314 2.546306 16 C 5.508262 4.199757 4.379283 12.879343 2.574754 17 C 5.473652 3.651655 4.517675 12.162331 2.547829 18 C 1.379048 6.023127 7.795240 6.865112 4.408485 19 C 6.841123 5.095161 4.850957 14.178274 3.864487 20 C 6.813196 4.640983 4.975603 13.519017 3.842108 21 C 6.042144 2.199896 1.322903 12.284046 3.533340 22 C 2.313750 6.499832 7.978142 7.767718 4.790063 23 C 7.379492 5.254586 5.111336 14.444938 4.328791 24 C 2.457353 6.731577 8.659789 5.389628 5.511434 25 C 6.437515 1.321988 1.355175 11.788166 4.084863 26 C 3.735587 7.966085 9.809853 4.831765 6.814773 27 C 2.838816 6.452320 8.555170 4.833233 5.539414 28 C 4.872913 8.810323 10.734173 3.509115 7.906572 29 C 4.221541 7.463684 9.596523 3.510561 6.832800 30 C 5.068342 8.587463 10.637981 2.595271 7.915581 31 C 6.469702 9.717120 11.783336 1.159827 9.236668 32 H 3.327569 4.962342 5.977445 10.938610 2.141268 33 H 2.953633 2.718884 4.199689 9.349412 2.163696 34 H 3.978886 3.304609 3.917324 10.979138 2.197513 35 H 2.804705 5.331899 7.108638 9.339612 2.827952 36 H 4.066922 5.511169 6.830768 11.085368 2.770619 37 H 3.275108 6.411630 7.883362 10.192931 3.500308 38 H 3.765298 1.996138 4.086638 9.639119 1.934735 39 H 5.243142 3.552157 4.839660 11.457848 2.711172 40 H 7.577119 5.915347 5.373684 15.021294 4.726319 41 H 7.552837 5.227850 5.582031 13.926104 4.710898 42 H 6.366244 3.227668 2.152016 12.879499 3.923533 43 H 3.356132 7.347516 8.724724 7.732913 5.806319 44 H 7.160554 2.101074 2.149841 11.988140 4.924123 45 H 4.091039 8.424260 10.120895 5.633837 7.123531 46 H 2.468030 5.638108 7.807876 5.651741 4.735021 47 H 5.836212 9.791426 11.655556 3.490587 8.895305 48 H 4.853904 7.547518 9.735272 3.492850 7.144993 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909993 3.078112 0.000000 15 C 1.507329 2.897081 3.869496 2.494696 0.000000 16 C 3.169944 3.087171 1.393689 3.847569 4.491769 17 C 3.562864 3.641472 1.394819 3.623490 4.909772 18 C 3.672238 4.402781 5.887661 4.292492 2.217508 19 C 4.449366 4.387758 2.448824 4.869615 5.830853 20 C 4.740699 4.801023 2.438337 4.686304 6.165441 21 C 4.828560 2.528758 3.455044 6.032551 5.410088 22 C 3.915560 4.544752 6.179273 4.770781 2.436449 23 C 5.074580 5.075569 2.792875 5.197094 6.527616 24 C 4.939419 5.511986 7.017438 5.350465 3.585204 25 C 5.612333 3.474294 4.081733 6.530767 6.170852 26 C 6.159589 6.691766 8.323209 6.587705 4.722711 27 C 5.221371 5.696049 7.002987 5.436104 4.123586 28 C 7.352499 7.803621 9.419786 7.672020 5.972102 29 C 6.582597 6.965252 8.270775 6.703720 5.508378 30 C 7.535453 7.923764 9.398118 7.723667 6.301570 31 C 8.916110 9.246828 10.699519 9.037516 7.718825 32 H 1.093567 2.823435 2.632580 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180640 2.622265 34 H 2.744913 1.089057 2.864841 4.224336 3.064516 35 H 2.166401 4.186604 3.544981 1.090471 2.752860 36 H 2.171144 4.246145 2.707711 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223697 2.422518 2.716318 3.776986 3.753580 39 H 3.747120 3.882957 2.129605 3.621581 4.933987 40 H 5.163910 5.067190 3.424239 5.653256 6.474373 41 H 5.620681 5.709981 3.422457 5.386044 7.020785 42 H 4.985392 2.864713 3.750276 6.271229 5.563176 43 H 4.950675 5.415574 7.178691 5.814339 3.496194 44 H 6.468057 4.457379 4.879945 7.254391 7.021524 45 H 6.339453 6.911448 8.605119 6.862625 4.847037 46 H 4.575699 5.048202 6.140505 4.718282 3.721257 47 H 8.288943 8.730201 10.411785 8.629147 6.866648 48 H 7.048924 7.364365 8.505945 7.056868 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627967 6.794394 0.000000 19 C 1.383786 2.782825 7.989662 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503145 4.153029 6.830211 4.224703 4.786068 22 C 6.652384 7.277873 1.367467 8.007324 8.547401 23 C 2.365087 2.384347 8.633151 1.386047 1.385025 24 C 7.896799 7.766725 1.475716 9.250554 9.139631 25 C 4.675777 4.180471 7.306994 5.288289 4.842666 26 C 9.120812 9.131345 2.510309 10.486274 10.498652 27 C 8.067677 7.524266 2.483250 9.374603 8.902697 28 C 10.308930 10.119096 3.780646 11.667214 11.499408 29 C 9.385741 8.689209 3.762905 10.674531 10.056104 30 C 10.429297 9.923380 4.269876 11.754473 11.300958 31 C 11.776652 11.142506 5.705296 13.086859 12.509684 32 H 2.753432 3.844325 4.310442 3.981217 4.814153 33 H 4.137565 4.473236 3.609989 5.461308 5.725486 34 H 2.924512 4.163910 4.685060 4.205069 5.162252 35 H 4.573155 3.832830 4.106377 5.595520 4.991236 36 H 3.389144 2.998903 5.355536 4.175110 3.850429 37 H 4.567136 4.625705 4.322654 5.534445 5.580568 38 H 3.998043 2.878850 4.908506 5.047148 4.192689 39 H 3.350037 1.083006 6.583924 3.865787 2.146102 40 H 2.151686 3.865191 8.644957 1.082420 3.409506 41 H 3.838781 2.163384 8.899945 3.399324 1.083099 42 H 3.403223 4.637622 7.079735 4.051976 5.151373 43 H 7.569215 8.314964 2.211930 8.913807 9.571534 44 H 5.560411 4.719848 8.034842 6.055918 5.273246 45 H 9.259946 9.533223 2.740589 10.625849 10.873237 46 H 7.289244 6.552384 2.671270 8.554098 7.922545 47 H 11.249153 11.154624 4.655520 12.615053 12.532641 48 H 9.710410 8.759422 4.630188 10.945420 10.094111 21 22 23 24 25 21 C 0.000000 22 C 6.879718 0.000000 23 C 4.794264 8.841029 0.000000 24 C 7.831685 2.538568 9.780703 0.000000 25 C 2.090241 7.712176 5.337703 8.008305 0.000000 26 C 8.956334 3.033329 11.088180 1.400292 9.210064 27 C 7.899099 3.763339 9.717085 1.400087 7.713758 28 C 9.984868 4.413439 12.185818 2.421515 10.026709 29 C 9.045066 4.946594 10.946912 2.421522 8.666609 30 C 10.026014 5.209403 12.123477 2.794359 9.781397 31 C 11.257000 6.620917 13.394931 4.229802 10.860553 32 H 4.832048 4.222210 4.842538 5.693605 5.970142 33 H 3.240697 3.837322 6.111861 4.603676 3.883705 34 H 2.645461 4.506829 5.150955 5.941784 4.135717 35 H 6.340955 4.877892 5.741590 4.913145 6.511712 36 H 6.021099 5.792351 4.342329 6.410442 6.494741 37 H 6.910495 4.659010 5.957931 5.393335 7.551697 38 H 3.707477 5.653482 5.091710 5.580995 3.188967 39 H 4.605849 7.257930 3.369882 7.385677 4.197510 40 H 4.711250 8.512577 2.161110 9.970309 6.014905 41 H 5.593947 9.417496 2.143793 9.809657 5.321469 42 H 1.080347 6.925068 4.875358 8.200757 3.149627 43 H 7.618092 1.079845 9.810922 2.943215 8.516111 44 H 3.134324 8.550973 5.900635 8.600380 1.080344 45 H 9.173186 2.746518 11.342642 2.161853 9.651696 46 H 7.210096 4.023730 8.801611 2.145956 6.906238 47 H 10.885126 5.077513 13.182006 3.404453 10.989023 48 H 9.312416 5.884862 11.087675 3.404658 8.695720 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805045 6.145932 8.074118 7.524360 8.389760 33 H 5.744745 4.810711 6.817065 6.048012 6.948021 34 H 7.008036 6.345516 8.214023 7.654713 8.499828 35 H 6.208011 4.753253 7.158073 5.933556 7.041441 36 H 7.668586 6.415680 8.736029 7.653714 8.731081 37 H 6.494401 5.650591 7.607813 6.897218 7.785083 38 H 6.940087 5.166860 7.779495 6.241413 7.477361 39 H 8.778627 6.965435 9.658686 8.037779 9.330831 40 H 11.148107 10.201862 12.377760 11.529010 12.553620 41 H 11.191360 9.445584 12.119490 10.520483 11.815854 42 H 9.257207 8.434513 10.368256 9.638405 10.542336 43 H 2.931362 4.299554 4.260163 5.300616 5.284875 44 H 9.805614 8.155494 10.514851 8.989016 10.142719 45 H 1.084376 3.401791 2.132087 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261771 3.316124 0.000000 34 H 9.863784 2.595877 1.778730 0.000000 35 H 8.290710 3.058536 4.274442 4.726638 0.000000 36 H 10.018348 2.494292 4.741463 4.533668 1.776111 37 H 9.103968 2.475914 4.896141 4.856741 1.774528 38 H 8.643490 4.034869 2.566636 3.477956 3.475485 39 H 10.481069 4.297684 4.508463 4.620043 3.511442 40 H 13.912678 4.513628 6.141316 4.679871 6.473334 41 H 12.961104 5.788883 6.573285 6.162816 5.545003 42 H 11.821761 4.754468 3.634863 2.541872 6.739242 43 H 6.625173 5.158061 4.668441 5.281207 5.936031 44 H 11.126471 6.907394 4.773586 5.187332 7.119397 45 H 4.584070 6.830941 6.002440 7.062412 6.641852 46 H 4.598855 5.583470 4.264796 5.810371 3.948675 47 H 2.674809 8.949362 7.732876 9.072829 8.159130 48 H 2.675666 8.055524 6.498065 8.157945 6.177741 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975367 4.812362 0.000000 39 H 3.135356 4.678221 2.401712 0.000000 40 H 4.986882 6.192082 6.023745 4.948128 0.000000 41 H 4.510856 6.278306 4.741084 2.495395 4.297308 42 H 6.247478 7.042236 4.523978 5.261203 4.306521 43 H 6.831427 5.626116 6.641815 8.315985 9.351582 44 H 7.182068 8.308154 3.713296 4.573600 6.813157 45 H 7.950690 6.658856 7.493778 9.290994 11.199999 46 H 5.620702 5.092345 4.207798 5.937773 9.433588 47 H 9.705377 8.495283 8.826155 10.719883 13.288435 48 H 7.922191 7.343343 6.295836 8.002689 11.857132 41 42 43 44 45 41 H 0.000000 42 H 6.049616 0.000000 43 H 10.460686 7.595445 0.000000 44 H 5.553260 4.165320 9.357851 0.000000 45 H 11.635336 9.351962 2.297313 10.328846 0.000000 46 H 8.421686 7.814579 4.764755 7.318311 4.294074 47 H 13.172891 11.222006 4.718016 11.487181 2.455936 48 H 10.455788 9.999526 6.316580 8.894874 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833374 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6008940001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5587551175 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3554 802. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 814 242. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000352 -0.000002701 -0.000001835 2 9 0.000000261 -0.000001908 -0.000000395 3 9 -0.000000233 0.000001542 0.000000155 4 8 -0.000000216 0.000001279 0.000000439 5 7 0.000000281 -0.000000711 0.000002604 6 7 0.000000111 -0.000000255 -0.000001275 7 7 -0.000000136 0.000000470 0.000003401 8 7 -0.000000051 -0.000000757 0.000004325 9 7 -0.000000238 0.000001668 -0.000000186 10 6 -0.000000009 0.000000163 0.000000121 11 6 0.000000063 -0.000000353 -0.000001484 12 6 0.000000160 -0.000001047 0.000001209 13 6 -0.000000034 0.000000491 0.000000053 14 6 -0.000000170 0.000000943 -0.000002540 15 6 0.000000062 -0.000001119 -0.000001472 16 6 0.000000070 -0.000000530 -0.000000101 17 6 -0.000000298 0.000001926 0.000000335 18 6 0.000000249 -0.000001168 -0.000001335 19 6 0.000000002 -0.000000218 -0.000000149 20 6 -0.000000334 0.000002292 0.000000409 21 6 0.000000206 -0.000001460 0.000003293 22 6 0.000000383 -0.000002684 -0.000001795 23 6 -0.000000125 0.000001226 0.000000138 24 6 0.000000011 -0.000000599 -0.000001142 25 6 0.000000185 0.000000576 0.000004588 26 6 0.000000130 -0.000001356 -0.000001500 27 6 -0.000000108 0.000000739 -0.000000499 28 6 0.000000100 -0.000000809 -0.000001181 29 6 -0.000000263 0.000001341 -0.000000324 30 6 -0.000000082 0.000000580 -0.000000644 31 6 -0.000000145 0.000001214 -0.000000380 32 1 0.000000150 -0.000001141 -0.000001815 33 1 0.000000194 -0.000001222 0.000001313 34 1 0.000000308 -0.000002118 0.000000844 35 1 -0.000000276 0.000001778 -0.000002232 36 1 -0.000000240 0.000001415 -0.000002548 37 1 -0.000000120 0.000000580 -0.000003640 38 1 -0.000000204 0.000001487 0.000001535 39 1 -0.000000372 0.000002762 0.000000558 40 1 0.000000153 -0.000001044 -0.000000316 41 1 -0.000000481 0.000003392 0.000000606 42 1 0.000000337 -0.000002409 0.000002964 43 1 0.000000489 -0.000003544 -0.000001803 44 1 -0.000000142 0.000001308 0.000005293 45 1 0.000000345 -0.000002425 -0.000001956 46 1 -0.000000178 0.000001373 -0.000000291 47 1 0.000000196 -0.000001395 -0.000001497 48 1 -0.000000345 0.000002428 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005293 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000066 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 84 DE= 2.91D-11 DEPred=-3.60D-12 R=-8.07D+00 Trust test=-8.07D+00 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00192 0.00230 0.00297 0.00536 0.00651 Eigenvalues --- 0.00922 0.01034 0.01229 0.01490 0.01530 Eigenvalues --- 0.01758 0.01857 0.01962 0.02092 0.02103 Eigenvalues --- 0.02153 0.02164 0.02181 0.02197 0.02207 Eigenvalues --- 0.02214 0.02216 0.02223 0.02249 0.02265 Eigenvalues --- 0.02273 0.02284 0.02304 0.02321 0.02487 Eigenvalues --- 0.02518 0.02725 0.02812 0.03045 0.03910 Eigenvalues --- 0.04945 0.05246 0.05343 0.05571 0.05620 Eigenvalues --- 0.05689 0.05899 0.06358 0.06478 0.06889 Eigenvalues --- 0.07867 0.08259 0.08392 0.09323 0.12462 Eigenvalues --- 0.14307 0.14904 0.15332 0.15930 0.15979 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16013 Eigenvalues --- 0.16023 0.16080 0.16139 0.16338 0.17061 Eigenvalues --- 0.17570 0.19601 0.20117 0.21966 0.22080 Eigenvalues --- 0.22764 0.22972 0.23290 0.23974 0.24093 Eigenvalues --- 0.24241 0.24696 0.24865 0.25000 0.25140 Eigenvalues --- 0.25528 0.25910 0.26075 0.26502 0.27616 Eigenvalues --- 0.28784 0.29203 0.29778 0.30983 0.32069 Eigenvalues --- 0.32652 0.32897 0.33480 0.34513 0.34554 Eigenvalues --- 0.34632 0.34707 0.34872 0.35081 0.35224 Eigenvalues --- 0.35480 0.35488 0.35503 0.35605 0.35650 Eigenvalues --- 0.35722 0.35798 0.35998 0.36051 0.36228 Eigenvalues --- 0.36395 0.40147 0.42000 0.42207 0.42598 Eigenvalues --- 0.43161 0.43549 0.44568 0.45889 0.46356 Eigenvalues --- 0.46711 0.47077 0.47525 0.47841 0.47901 Eigenvalues --- 0.48294 0.48864 0.49635 0.50193 0.51897 Eigenvalues --- 0.52373 0.53533 0.54991 0.56465 0.61087 Eigenvalues --- 0.64325 0.66341 1.27997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.17684549D-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= 1.91858697D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 -0.00000 -0.00000 3.24296 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 -0.00000 2.73864 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61497 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 -0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 -0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 0.00000 0.00000 -0.00000 -0.00000 2.71259 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 -0.00000 0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 -0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 0.00000 0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92178 A15 1.94445 0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 -0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 0.00000 -0.00000 -0.00000 1.85629 A18 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 -0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87472 0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A22 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 0.00000 0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 -0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 -0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 0.00000 0.00000 0.00000 2.10632 A29 2.03128 0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A31 1.92868 -0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 -0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 0.00000 0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11378 A38 2.18366 -0.00000 0.00000 -0.00000 -0.00000 2.18365 A39 2.08228 0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 A41 2.15878 -0.00000 0.00000 0.00000 0.00000 2.15879 A42 2.13251 -0.00000 0.00000 0.00000 0.00000 2.13251 A43 2.05890 -0.00000 0.00000 0.00000 0.00000 2.05890 A44 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A45 2.00355 -0.00000 0.00000 -0.00000 -0.00000 2.00355 A46 2.07296 -0.00000 0.00000 -0.00000 -0.00000 2.07296 A47 2.20659 0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 A49 2.11199 -0.00000 0.00000 0.00000 0.00000 2.11200 A50 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12442 A51 2.06676 0.00000 0.00000 0.00000 0.00000 2.06676 A52 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A53 2.09606 -0.00000 0.00000 0.00000 0.00000 2.09606 A54 1.92810 -0.00000 0.00000 0.00000 0.00000 1.92810 A55 2.14125 0.00000 0.00000 -0.00000 -0.00000 2.14124 A56 2.21382 0.00000 0.00000 0.00000 0.00000 2.21383 A57 1.92114 0.00000 0.00000 0.00000 0.00000 1.92114 A58 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A59 2.25062 -0.00000 0.00000 0.00000 0.00000 2.25062 A60 2.06846 -0.00000 0.00000 -0.00000 -0.00000 2.06846 A61 2.08445 -0.00000 0.00000 0.00000 0.00000 2.08445 A62 2.13027 0.00000 0.00000 -0.00000 -0.00000 2.13027 A63 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A64 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A65 2.07764 0.00000 0.00000 -0.00000 -0.00000 2.07764 A66 2.00330 0.00000 0.00000 0.00000 0.00000 2.00330 A67 2.12355 0.00000 0.00000 -0.00000 -0.00000 2.12355 A68 2.15632 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10143 0.00000 0.00000 0.00000 0.00000 2.10144 A71 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A72 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A73 2.07690 0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A75 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A76 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A77 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A78 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A79 2.10003 0.00000 0.00000 0.00000 0.00000 2.10004 A80 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A81 2.09658 -0.00000 0.00000 0.00000 0.00000 2.09658 A82 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09249 A83 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A84 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D3 -0.00551 -0.00000 0.00000 0.00000 0.00000 -0.00551 D4 3.12241 0.00000 0.00000 0.00001 0.00001 3.12242 D5 -2.83878 0.00000 0.00000 -0.00000 -0.00000 -2.83878 D6 -0.75326 0.00000 0.00000 -0.00000 -0.00000 -0.75327 D7 1.36095 -0.00000 0.00000 -0.00000 -0.00000 1.36095 D8 3.03683 0.00000 0.00000 -0.00003 -0.00003 3.03679 D9 0.01047 0.00000 0.00000 0.00001 0.00001 0.01048 D10 -1.02959 -0.00000 0.00000 -0.00002 -0.00002 -1.02961 D11 1.05563 -0.00000 0.00000 -0.00003 -0.00003 1.05560 D12 3.11983 -0.00000 0.00000 -0.00003 -0.00003 3.11980 D13 1.97010 -0.00000 0.00000 -0.00007 -0.00007 1.97003 D14 -2.22787 -0.00000 0.00000 -0.00007 -0.00007 -2.22794 D15 -0.16367 -0.00000 0.00000 -0.00007 -0.00007 -0.16374 D16 -0.01670 0.00000 0.00000 -0.00001 -0.00001 -0.01670 D17 3.13073 -0.00000 0.00000 -0.00000 -0.00000 3.13073 D18 -3.02822 0.00000 0.00000 0.00004 0.00004 -3.02818 D19 0.11920 -0.00000 0.00000 0.00004 0.00004 0.11924 D20 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D21 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D22 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D23 -3.12652 -0.00000 0.00000 -0.00000 -0.00000 -3.12653 D24 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D25 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D26 0.01477 -0.00000 0.00000 0.00000 0.00000 0.01477 D27 -3.13295 -0.00000 0.00000 -0.00000 -0.00000 -3.13296 D28 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00840 D29 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D30 -0.91472 -0.00000 0.00000 -0.00002 -0.00002 -0.91474 D31 1.25522 -0.00000 0.00000 -0.00002 -0.00002 1.25520 D32 -2.98205 -0.00000 0.00000 -0.00002 -0.00002 -2.98207 D33 -2.98531 -0.00000 0.00000 -0.00001 -0.00001 -2.98533 D34 -0.81537 -0.00000 0.00000 -0.00002 -0.00002 -0.81539 D35 1.23054 -0.00000 0.00000 -0.00002 -0.00002 1.23053 D36 1.18117 -0.00000 0.00000 -0.00002 -0.00002 1.18115 D37 -2.93207 -0.00000 0.00000 -0.00002 -0.00002 -2.93209 D38 -0.88616 -0.00000 0.00000 -0.00002 -0.00002 -0.88618 D39 1.23296 0.00000 0.00000 0.00001 0.00001 1.23297 D40 -0.85107 -0.00000 0.00000 0.00001 0.00001 -0.85106 D41 -2.95795 -0.00000 0.00000 0.00001 0.00001 -2.95794 D42 -2.99575 0.00000 0.00000 0.00001 0.00001 -2.99575 D43 1.20340 -0.00000 0.00000 0.00001 0.00001 1.20341 D44 -0.90348 -0.00000 0.00000 0.00001 0.00001 -0.90347 D45 -0.88602 0.00000 0.00000 0.00000 0.00000 -0.88602 D46 -2.97005 -0.00000 0.00000 0.00001 0.00001 -2.97004 D47 1.20625 -0.00000 0.00000 0.00001 0.00001 1.20626 D48 -3.06601 -0.00000 0.00000 -0.00000 -0.00000 -3.06602 D49 0.07039 -0.00000 0.00000 0.00000 0.00000 0.07039 D50 1.15480 -0.00000 0.00000 -0.00000 -0.00000 1.15480 D51 -1.99199 -0.00000 0.00000 0.00000 0.00000 -1.99198 D52 -0.96380 0.00000 0.00000 -0.00000 -0.00000 -0.96380 D53 2.17261 0.00000 0.00000 0.00000 0.00000 2.17261 D54 1.11837 0.00000 0.00000 -0.00000 -0.00000 1.11837 D55 -0.98361 0.00000 0.00000 -0.00000 -0.00000 -0.98362 D56 -3.07213 0.00000 0.00000 -0.00000 -0.00000 -3.07213 D57 -1.07085 0.00000 0.00000 -0.00000 -0.00000 -1.07085 D58 3.11035 0.00000 0.00000 -0.00000 -0.00000 3.11035 D59 1.02184 0.00000 0.00000 -0.00000 -0.00000 1.02184 D60 -3.12354 -0.00000 0.00000 -0.00000 -0.00000 -3.12354 D61 1.05766 -0.00000 0.00000 -0.00000 -0.00000 1.05766 D62 -1.03085 -0.00000 0.00000 -0.00000 -0.00000 -1.03085 D63 1.93033 -0.00000 0.00000 -0.00002 -0.00002 1.93031 D64 -1.21997 -0.00000 0.00000 -0.00002 -0.00002 -1.21999 D65 -2.17244 -0.00000 0.00000 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-3.13028 D102 0.02489 -0.00000 0.00000 -0.00001 -0.00001 0.02489 D103 0.00963 -0.00000 0.00000 -0.00000 -0.00000 0.00963 D104 -3.11839 -0.00000 0.00000 -0.00000 -0.00000 -3.11840 D105 3.13232 0.00000 0.00000 0.00001 0.00001 3.13232 D106 -0.00718 0.00000 0.00000 0.00001 0.00001 -0.00717 D107 -0.00762 0.00000 0.00000 0.00000 0.00000 -0.00762 D108 3.13607 -0.00000 0.00000 0.00000 0.00000 3.13607 D109 -0.00514 -0.00000 0.00000 0.00000 0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D111 3.12309 -0.00000 0.00000 0.00000 0.00000 3.12309 D112 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01174 D113 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D114 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00087 D117 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-5.351930D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758892 -1.708837 2.595379 2 9 0 -3.549915 -0.981885 1.771347 3 9 0 -6.992949 -0.952910 -1.393338 4 8 0 -0.814883 0.231246 -1.270328 5 7 0 -2.111754 2.017699 0.699490 6 7 0 1.553713 -1.055934 0.250856 7 7 0 -1.844005 2.724684 -0.422940 8 7 0 -3.651557 3.571042 0.627011 9 7 0 8.626148 1.001625 -1.667546 10 6 0 -1.512630 -0.224589 -0.138004 11 6 0 -0.879750 -1.584652 0.284836 12 6 0 -1.359995 0.815578 0.999533 13 6 0 -2.998391 -0.432599 -0.467550 14 6 0 -0.817413 -2.562659 -0.892869 15 6 0 0.487354 -1.413715 0.896267 16 6 0 -3.943224 -0.796319 0.490243 17 6 0 -3.470629 -0.255216 -1.767952 18 6 0 2.655992 -0.987347 1.076718 19 6 0 -5.286852 -0.977098 0.213040 20 6 0 -4.810257 -0.426532 -2.099295 21 6 0 -3.195566 2.528468 1.301683 22 6 0 2.413466 -1.305238 2.384423 23 6 0 -5.696560 -0.784506 -1.096989 24 6 0 3.950467 -0.574592 0.500778 25 6 0 -2.794266 3.643731 -0.420018 26 6 0 5.148907 -0.723894 1.209487 27 6 0 3.985186 -0.018278 -0.783572 28 6 0 6.353265 -0.318212 0.657515 29 6 0 5.184405 0.388878 -1.346624 30 6 0 6.374185 0.241609 -0.625208 31 6 0 7.619636 0.661742 -1.202131 32 1 0 -1.533288 -2.001956 1.055961 33 1 0 -0.304813 1.077937 1.097383 34 1 0 -1.724125 0.427682 1.949791 35 1 0 -0.155888 -2.176987 -1.669251 36 1 0 -1.812390 -2.713178 -1.318436 37 1 0 -0.436355 -3.529141 -0.554816 38 1 0 -1.006731 1.179380 -1.369319 39 1 0 -2.756385 0.018098 -2.534801 40 1 0 -5.984392 -1.255988 0.992329 41 1 0 -5.164657 -0.286434 -3.113138 42 1 0 -3.603798 2.118291 2.213961 43 1 0 3.097941 -1.311998 3.219595 44 1 0 -2.863498 4.390528 -1.197606 45 1 0 5.150326 -1.171788 2.197040 46 1 0 3.058078 0.092160 -1.333400 47 1 0 7.277071 -0.438460 1.211747 48 1 0 5.203482 0.821379 -2.340510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446719 0.000000 3 F 8.750561 4.676596 0.000000 4 O 4.602649 4.266600 6.291730 0.000000 5 N 5.071694 3.494952 6.085270 2.958627 0.000000 6 N 2.560236 5.325823 8.703988 3.095332 4.804596 7 N 5.961664 4.632891 6.401406 2.827436 1.353280 8 N 7.155674 4.695634 5.976024 4.775024 2.188406 9 N 9.349484 12.806905 15.743303 9.480734 11.042545 10 C 3.851517 2.893034 5.669234 1.405985 2.467428 11 C 2.835345 3.114935 6.370758 2.391700 3.829713 12 C 3.661841 2.936379 6.370522 2.406420 1.449228 13 C 5.012733 2.370348 4.133316 2.419267 2.855182 14 C 3.921941 4.130794 6.401484 2.819289 5.019025 15 C 1.745798 4.153527 7.836425 3.015933 4.309140 16 C 5.232034 1.352905 3.587927 3.733901 3.364039 17 C 6.248241 3.613996 3.610242 2.745408 3.619524 18 C 2.534930 6.244664 9.960142 4.363550 5.648364 19 C 6.539266 2.333515 2.343459 4.864051 4.391662 20 C 7.395924 4.108375 2.353634 4.133144 4.592317 21 C 5.938531 3.559315 5.814056 4.190480 1.340959 22 C 1.716103 6.003527 10.142793 5.112751 5.861615 23 C 7.494053 3.588091 1.340450 4.989246 4.891884 24 C 3.982463 7.618133 11.112567 5.147305 6.596210 25 C 7.097009 5.173915 6.301222 4.035596 2.088803 26 C 4.707763 8.720765 12.419815 6.529055 7.777765 27 C 4.968326 8.014605 11.034708 4.831133 6.596768 28 C 6.081625 9.987695 13.517775 7.443173 8.781503 29 C 6.286888 9.374917 12.251144 6.001843 7.750715 30 C 6.760765 10.282421 13.442365 7.217963 8.770433 31 C 8.192101 11.674842 14.702764 8.445772 10.007733 32 H 2.776655 2.370466 6.075151 3.303774 4.076680 33 H 3.337899 3.902279 7.420188 2.565758 2.075213 34 H 3.338693 2.313488 6.390856 3.351787 2.059530 35 H 4.386691 4.978494 6.951251 2.528438 5.199205 36 H 4.789377 3.945012 5.471959 3.109175 5.151974 37 H 3.829601 4.646913 7.094293 3.846525 5.928547 38 H 5.213258 4.582862 6.354686 0.972400 2.490748 39 H 6.454318 4.491387 4.493803 2.326748 3.856759 40 H 6.945987 2.570736 2.607766 5.835693 5.079381 41 H 8.348583 5.191265 2.597028 4.752313 5.400498 42 H 5.815966 3.132076 5.825051 4.845540 2.128365 43 H 2.453218 6.811783 11.101088 6.152333 6.676731 44 H 8.044297 6.176461 6.755961 4.636997 3.129602 45 H 4.442048 8.712719 12.664827 7.040942 8.071759 46 H 4.895422 7.379607 10.105390 3.875971 5.879414 47 H 6.783432 10.855049 14.514978 8.490519 9.718290 48 H 7.107698 9.837738 12.361155 6.141194 8.011583 6 7 8 9 10 6 N 0.000000 7 N 5.127530 0.000000 8 N 6.974613 2.255208 0.000000 9 N 7.611384 10.683730 12.751821 0.000000 10 C 3.200750 2.981478 4.423468 10.326563 0.000000 11 C 2.490470 4.472260 5.863546 10.043044 1.558558 12 C 3.542988 2.429481 3.603139 10.337842 1.548946 13 C 4.650408 3.361999 4.201646 11.773992 1.536019 14 C 3.033243 5.406545 6.925655 10.123492 2.553375 15 C 1.296797 4.929695 6.484665 8.868313 2.546305 16 C 5.508268 4.199772 4.379226 12.879354 2.574754 17 C 5.473641 3.651681 4.517614 12.162308 2.547829 18 C 1.379048 6.023133 7.795276 6.865112 4.408487 19 C 6.841124 5.095180 4.850891 14.178277 3.864487 20 C 6.813183 4.641011 4.975533 13.518988 3.842108 21 C 6.042171 2.199896 1.322903 12.284156 3.533312 22 C 2.313749 6.499817 7.978164 7.767721 4.790059 23 C 7.379486 5.254612 5.111264 14.444922 4.328792 24 C 2.457352 6.731596 8.659849 5.389628 5.511440 25 C 6.437534 1.321987 1.355175 11.788253 4.084852 26 C 3.735592 7.966074 9.809889 4.831764 6.814771 27 C 2.838808 6.452392 8.555279 4.833233 5.539431 28 C 4.872916 8.810326 10.734230 3.509114 7.906574 29 C 4.221534 7.463761 9.596647 3.510562 6.832816 30 C 5.068339 8.587504 10.638077 2.595271 7.915590 31 C 6.469699 9.717169 11.783445 1.159827 9.236678 32 H 3.327570 4.962341 5.977405 10.938607 2.141265 33 H 2.953664 2.718873 4.199704 9.349477 2.163695 34 H 3.978909 3.304610 3.917328 10.979194 2.197515 35 H 2.804693 5.331924 7.108612 9.339579 2.827954 36 H 4.066913 5.511194 6.830719 11.085338 2.770623 37 H 3.275092 6.411645 7.883326 10.192889 3.500309 38 H 3.765298 1.996153 4.086623 9.639134 1.934734 39 H 5.243126 3.552183 4.839607 11.457814 2.711173 40 H 7.577125 5.915365 5.373621 15.021306 4.726320 41 H 7.552819 5.227880 5.581963 13.926060 4.710897 42 H 6.366270 3.227667 2.152017 12.879620 3.923494 43 H 3.356132 7.347496 8.724752 7.732921 5.806315 44 H 7.160568 2.101073 2.149842 11.988222 4.924115 45 H 4.091049 8.424219 10.120898 5.633834 7.123524 46 H 2.468017 5.638222 7.808011 5.651741 4.735047 47 H 5.836216 9.791410 11.655597 3.490585 8.895303 48 H 4.853895 7.547630 9.735427 3.492852 7.145015 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526251 2.528758 0.000000 14 C 1.532114 3.909996 3.078103 0.000000 15 C 1.507329 2.897086 3.869496 2.494694 0.000000 16 C 3.169942 3.087177 1.393689 3.847551 4.491776 17 C 3.562863 3.641476 1.394819 3.623481 4.909767 18 C 3.672237 4.402800 5.887661 4.292485 2.217508 19 C 4.449362 4.387764 2.448824 4.869592 5.830857 20 C 4.740697 4.801029 2.438337 4.686289 6.165436 21 C 4.828534 2.528756 3.454994 6.032516 5.410090 22 C 3.915560 4.544754 6.179275 4.770779 2.436449 23 C 5.074577 5.075576 2.792875 5.197073 6.527616 24 C 4.939418 5.512017 7.017438 5.350452 3.585204 25 C 5.612323 3.474292 4.081714 6.530759 6.170850 26 C 6.159593 6.691775 8.323206 6.587710 4.722715 27 C 5.221362 5.696116 7.002990 5.436062 4.123582 28 C 7.352501 7.803642 9.419783 7.672017 5.972105 29 C 6.582588 6.965321 8.270776 6.703677 5.508374 30 C 7.535449 7.923810 9.398117 7.723642 6.301568 31 C 8.916104 9.246878 10.699517 9.037488 7.718823 32 H 1.093566 2.823423 2.632583 2.150536 2.110574 33 H 2.842563 1.091703 3.462094 4.180646 2.622271 34 H 2.744909 1.089057 2.864851 4.224332 3.064522 35 H 2.166402 4.186613 3.544968 1.090471 2.752858 36 H 2.171144 4.246146 2.707701 1.092585 3.447076 37 H 2.163944 4.705921 4.019976 1.092507 2.726519 38 H 3.223697 2.422520 2.716316 3.776996 3.753573 39 H 3.747121 3.882962 2.129606 3.621582 4.933979 40 H 5.163907 5.067198 3.424240 5.653233 6.474381 41 H 5.620678 5.709986 3.422457 5.386031 7.020778 42 H 4.985353 2.864708 3.750207 6.271174 5.563174 43 H 4.950675 5.415575 7.178693 5.814337 3.496193 44 H 6.468050 4.457377 4.879932 7.254388 7.021520 45 H 6.339464 6.911435 8.605116 6.862651 4.847045 46 H 4.575684 5.048295 6.140512 4.718216 3.721250 47 H 8.288948 8.730209 10.411781 8.629154 6.866652 48 H 7.048911 7.364451 8.505948 7.056809 6.141191 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627978 6.794384 0.000000 19 C 1.383785 2.782825 7.989670 0.000000 20 C 2.755757 1.390590 8.133047 2.424285 0.000000 21 C 3.503089 4.152978 6.830249 4.224644 4.786012 22 C 6.652399 7.277866 1.367467 8.007339 8.547399 23 C 2.365087 2.384347 8.633150 1.386048 1.385025 24 C 7.896811 7.766711 1.475716 9.250560 9.139616 25 C 4.675758 4.180452 7.307012 5.288271 4.842647 26 C 9.120822 9.131331 2.510310 10.486281 10.498639 27 C 8.067690 7.524249 2.483249 9.374607 8.902675 28 C 10.308940 10.119078 3.780647 11.667220 11.499389 29 C 9.385754 8.689188 3.762905 10.674534 10.056077 30 C 10.429307 9.923360 4.269876 11.754476 11.300934 31 C 11.776663 11.142483 5.705296 13.086861 12.509655 32 H 2.753432 3.844330 4.310444 3.981218 4.814159 33 H 4.137570 4.473235 3.610013 5.461314 5.725487 34 H 2.924526 4.163921 4.685082 4.205084 5.162266 35 H 4.573136 3.832812 4.106368 5.595494 4.991211 36 H 3.389118 2.998899 5.355529 4.175078 3.850415 37 H 4.567121 4.625699 4.322642 5.534424 5.580557 38 H 3.998042 2.878848 4.908498 5.047147 4.192687 39 H 3.350038 1.083006 6.583906 3.865787 2.146102 40 H 2.151687 3.865191 8.644972 1.082420 3.409505 41 H 3.838781 2.163384 8.899929 3.399325 1.083100 42 H 3.403140 4.637554 7.079780 4.051887 5.151295 43 H 7.569233 8.314958 2.211931 8.913826 9.571533 44 H 5.560398 4.719835 8.034853 6.055905 5.273233 45 H 9.259956 9.533212 2.740591 10.625858 10.873230 46 H 7.289259 6.552368 2.671269 8.554102 7.922521 47 H 11.249162 11.154606 4.655521 12.615059 12.532623 48 H 9.710424 8.759399 4.630188 10.945422 10.094079 21 22 23 24 25 21 C 0.000000 22 C 6.879743 0.000000 23 C 4.794205 8.841036 0.000000 24 C 7.831744 2.538569 9.780698 0.000000 25 C 2.090241 7.712176 5.337685 8.008342 0.000000 26 C 8.956371 3.033327 11.088177 1.400292 9.210072 27 C 7.899203 3.763344 9.717075 1.400087 7.713848 28 C 9.984924 4.413439 12.185811 2.421515 10.026734 29 C 9.045181 4.946599 10.946897 2.421523 8.666710 30 C 10.026105 5.209406 12.123464 2.794359 9.781464 31 C 11.257102 6.620920 13.394915 4.229801 10.860631 32 H 4.832007 4.222214 4.842542 5.693607 5.970122 33 H 3.240715 3.837321 6.111866 4.603716 3.883707 34 H 2.645465 4.506836 5.150972 5.941817 4.135719 35 H 6.340931 4.877889 5.741562 4.913129 6.511711 36 H 6.021051 5.792350 4.342302 6.410429 6.494730 37 H 6.910460 4.659007 5.957913 5.393314 7.551688 38 H 3.707464 5.653464 5.091710 5.580994 3.188962 39 H 4.605806 7.257915 3.369882 7.385653 4.197494 40 H 4.711195 8.512601 2.161109 9.970323 6.014887 41 H 5.593893 9.417488 2.143794 9.809633 5.321451 42 H 1.080347 6.925104 4.875272 8.200825 3.149628 43 H 7.618123 1.079845 9.810933 2.943218 8.516111 44 H 3.134324 8.550967 5.900623 8.600409 1.080344 45 H 9.173194 2.746512 11.342644 2.161854 9.651672 46 H 7.210224 4.023737 8.801598 2.145955 6.906363 47 H 10.885168 5.077512 13.182000 3.404454 10.989030 48 H 9.312558 5.884869 11.087657 3.404659 8.695857 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425445 0.000000 30 C 2.408238 2.408306 1.399720 1.399180 0.000000 31 C 3.720267 3.721135 2.454035 2.454726 1.435443 32 H 6.805052 6.145926 8.074123 7.524354 8.389758 33 H 5.744756 4.810797 6.817090 6.048098 6.948078 34 H 7.008048 6.345580 8.214047 7.654779 8.499875 35 H 6.208016 4.753203 7.158069 5.933505 7.041412 36 H 7.668592 6.415641 8.736026 7.653671 8.731056 37 H 6.494407 5.650532 7.607808 6.897157 7.785048 38 H 6.940070 5.166887 7.779485 6.241441 7.477369 39 H 8.778603 6.965407 9.658659 8.037748 9.330799 40 H 11.148122 10.201874 12.377775 11.529021 12.553632 41 H 11.191339 9.445550 12.119462 10.520443 11.815816 42 H 9.257258 8.434619 10.368325 9.638524 10.542437 43 H 2.931358 4.299565 4.260164 5.300629 5.284882 44 H 9.805613 8.155579 10.514867 8.989113 10.142779 45 H 1.084376 3.401791 2.132085 3.872259 3.385352 46 H 3.391723 1.083529 3.871744 2.146970 3.394177 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407173 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796442 0.000000 33 H 8.261832 3.316114 0.000000 34 H 9.863836 2.595860 1.778729 0.000000 35 H 8.290678 3.058537 4.274456 4.726641 0.000000 36 H 10.018319 2.494292 4.741468 4.533662 1.776111 37 H 9.103928 2.475915 4.896144 4.856732 1.774528 38 H 8.643501 4.034866 2.566632 3.477959 3.475498 39 H 10.481034 4.297691 4.508461 4.620052 3.511432 40 H 13.912689 4.513629 6.141324 4.679888 6.473308 41 H 12.961062 5.788890 6.573285 6.162830 5.544977 42 H 11.821873 4.754410 3.634884 2.541873 6.739201 43 H 6.625181 5.158065 4.668438 5.281213 5.936028 44 H 11.126543 6.907379 4.773584 5.187334 7.119400 45 H 4.584068 6.830955 6.002421 7.062402 6.641878 46 H 4.598854 5.583459 4.264915 5.810455 3.948595 47 H 2.674809 8.949370 7.732885 9.072841 8.159136 48 H 2.675666 8.055514 6.498173 8.158028 6.177672 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975384 4.812370 0.000000 39 H 3.135368 4.678224 2.401710 0.000000 40 H 4.986847 6.192059 6.023745 4.948128 0.000000 41 H 4.510847 6.278296 4.741082 2.495394 4.297308 42 H 6.247404 7.042180 4.523959 5.261146 4.306434 43 H 6.831426 5.626113 6.641795 8.315970 9.351611 44 H 7.182065 8.308150 3.713293 4.573588 6.813145 45 H 7.950715 6.658891 7.493749 9.290975 11.200017 46 H 5.620641 5.092257 4.207852 5.937746 9.433599 47 H 9.705383 8.495293 8.826137 10.719856 13.288450 48 H 7.922133 7.343262 6.295882 8.002655 11.857141 41 42 43 44 45 41 H 0.000000 42 H 6.049542 0.000000 43 H 10.460680 7.595492 0.000000 44 H 5.553249 4.165321 9.357843 0.000000 45 H 11.635322 9.351984 2.297295 10.328812 0.000000 46 H 8.421650 7.814702 4.764768 7.318434 4.294074 47 H 13.172864 11.222064 4.718013 11.487178 2.455935 48 H 10.455741 9.999668 6.316595 8.895011 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301802 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833384 0.0627948 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6013505149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5592115004 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3114 2874. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000100 -0.000002850 -0.000002296 2 9 0.000000119 -0.000001899 -0.000000240 3 9 -0.000000880 0.000001534 -0.000000028 4 8 -0.000000205 0.000001394 0.000000447 5 7 -0.000001334 -0.000000427 0.000002472 6 7 -0.000000362 -0.000000661 -0.000000666 7 7 0.000000134 0.000000122 0.000002839 8 7 0.000000854 -0.000000895 0.000004464 9 7 -0.000000976 0.000001526 0.000000096 10 6 0.000000015 -0.000000193 0.000000557 11 6 0.000000172 0.000000027 -0.000001585 12 6 0.000000559 -0.000001249 0.000000606 13 6 -0.000000467 0.000000547 -0.000000088 14 6 -0.000000263 0.000001007 -0.000002608 15 6 0.000000487 -0.000000739 -0.000001518 16 6 0.000000917 -0.000000400 -0.000000007 17 6 -0.000000109 0.000002165 0.000000546 18 6 0.000000130 -0.000001016 -0.000001401 19 6 -0.000000956 -0.000000142 -0.000000842 20 6 -0.000000560 0.000002144 0.000000340 21 6 0.000000950 -0.000001617 0.000003536 22 6 0.000000589 -0.000002633 -0.000001499 23 6 0.000000911 0.000001226 0.000000750 24 6 0.000000322 -0.000000850 -0.000001242 25 6 -0.000000181 0.000000460 0.000004864 26 6 0.000000231 -0.000001152 -0.000001901 27 6 -0.000000244 0.000000881 -0.000000468 28 6 -0.000000496 -0.000000803 -0.000001591 29 6 0.000000127 0.000001193 0.000000226 30 6 -0.000000230 0.000000589 -0.000000585 31 6 0.000000903 0.000001439 -0.000000779 32 1 0.000000356 -0.000001489 -0.000001700 33 1 0.000000242 -0.000001069 0.000001440 34 1 0.000000089 -0.000002072 0.000000741 35 1 -0.000000327 0.000001743 -0.000002104 36 1 -0.000000325 0.000001380 -0.000002596 37 1 -0.000000057 0.000000516 -0.000003763 38 1 0.000000031 0.000001692 0.000001542 39 1 -0.000000440 0.000002642 0.000000569 40 1 0.000000351 -0.000001042 -0.000000232 41 1 -0.000000488 0.000003391 0.000000668 42 1 0.000000026 -0.000002147 0.000002963 43 1 0.000000585 -0.000003468 -0.000001833 44 1 -0.000000235 0.000001303 0.000005278 45 1 0.000000304 -0.000002605 -0.000001732 46 1 -0.000000283 0.000001387 -0.000000321 47 1 0.000000265 -0.000001419 -0.000001474 48 1 -0.000000353 0.000002529 0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005278 RMS 0.000001487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000787 RMS 0.000000193 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 85 DE= 6.73D-11 DEPred=-5.35D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00148 0.00287 0.00356 0.00444 0.00602 Eigenvalues --- 0.00880 0.01040 0.01171 0.01485 0.01517 Eigenvalues --- 0.01783 0.01874 0.01966 0.02092 0.02102 Eigenvalues --- 0.02151 0.02162 0.02172 0.02196 0.02211 Eigenvalues --- 0.02212 0.02219 0.02223 0.02249 0.02264 Eigenvalues --- 0.02273 0.02283 0.02300 0.02323 0.02471 Eigenvalues --- 0.02515 0.02744 0.02806 0.03045 0.03913 Eigenvalues --- 0.04970 0.05174 0.05325 0.05521 0.05620 Eigenvalues --- 0.05693 0.05945 0.06367 0.06475 0.07068 Eigenvalues --- 0.07879 0.08261 0.08344 0.09320 0.12386 Eigenvalues --- 0.14369 0.14747 0.15258 0.15941 0.15986 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16015 Eigenvalues --- 0.16022 0.16105 0.16142 0.16329 0.17137 Eigenvalues --- 0.17585 0.19452 0.20217 0.21980 0.22003 Eigenvalues --- 0.22758 0.23024 0.23289 0.24059 0.24069 Eigenvalues --- 0.24240 0.24703 0.24867 0.24997 0.25107 Eigenvalues --- 0.25493 0.25902 0.26032 0.26531 0.27446 Eigenvalues --- 0.28567 0.29170 0.29797 0.31180 0.32129 Eigenvalues --- 0.32754 0.32959 0.33018 0.34512 0.34551 Eigenvalues --- 0.34638 0.34706 0.34879 0.35029 0.35128 Eigenvalues --- 0.35477 0.35489 0.35514 0.35639 0.35646 Eigenvalues --- 0.35724 0.35782 0.36000 0.36057 0.36203 Eigenvalues --- 0.36332 0.40122 0.42011 0.42221 0.42599 Eigenvalues --- 0.43203 0.43555 0.44613 0.45958 0.46267 Eigenvalues --- 0.46729 0.47108 0.47576 0.47862 0.47884 Eigenvalues --- 0.48422 0.48737 0.49596 0.50238 0.52075 Eigenvalues --- 0.52330 0.53529 0.55004 0.56447 0.60935 Eigenvalues --- 0.64391 0.65894 1.28212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-4.74186468D-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: 0.43064 0.56936 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24296 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 -0.00000 0.00000 -0.00000 2.55733 R8 2.73864 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 -0.00000 0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 -0.00000 0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 0.00000 -0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 -0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61497 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 -0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 -0.00000 0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 -0.00000 -0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71259 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 0.00000 0.00000 1.87569 A3 2.09721 -0.00000 -0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 -0.00000 -0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 -0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 0.00000 -0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92178 -0.00000 -0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 -0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 0.00000 0.00000 -0.00000 0.00000 1.95992 A17 1.85629 0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 -0.00000 -0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 -0.00000 -0.00000 -0.00000 1.87472 A21 1.93250 -0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 0.00000 0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 -0.00000 -0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 -0.00000 0.00000 0.00000 0.00000 1.89912 A25 1.94837 0.00000 -0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A27 2.14558 -0.00000 -0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 0.00000 -0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 0.00000 0.00000 0.00000 0.00000 2.03128 A30 1.92431 -0.00000 -0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 0.00000 -0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 0.00000 -0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 -0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 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D115 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D116 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D117 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 -0.00000 0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-9.702849D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758887 -1.708854 2.595372 2 9 0 -3.549907 -0.981897 1.771353 3 9 0 -6.992967 -0.952901 -1.393302 4 8 0 -0.814892 0.231219 -1.270347 5 7 0 -2.111745 2.017693 0.699458 6 7 0 1.553710 -1.055942 0.250853 7 7 0 -1.843997 2.724660 -0.422984 8 7 0 -3.651494 3.571088 0.627004 9 7 0 8.626139 1.001675 -1.667517 10 6 0 -1.512633 -0.224606 -0.138015 11 6 0 -0.879753 -1.584667 0.284829 12 6 0 -1.359993 0.815569 0.999511 13 6 0 -2.998398 -0.432614 -0.467549 14 6 0 -0.817417 -2.562676 -0.892875 15 6 0 0.487351 -1.413727 0.896260 16 6 0 -3.943224 -0.796328 0.490253 17 6 0 -3.470646 -0.255229 -1.767948 18 6 0 2.655988 -0.987354 1.076717 19 6 0 -5.286857 -0.977100 0.213061 20 6 0 -4.810278 -0.426538 -2.099278 21 6 0 -3.195522 2.528505 1.301675 22 6 0 2.413460 -1.305249 2.384421 23 6 0 -5.696574 -0.784506 -1.096965 24 6 0 3.950462 -0.574592 0.500781 25 6 0 -2.794228 3.643738 -0.420047 26 6 0 5.148903 -0.723918 1.209481 27 6 0 3.985178 -0.018243 -0.783553 28 6 0 6.353261 -0.318225 0.657516 29 6 0 5.184398 0.388925 -1.346597 30 6 0 6.374180 0.241633 -0.625191 31 6 0 7.619629 0.661779 -1.202106 32 1 0 -1.533287 -2.001974 1.055955 33 1 0 -0.304811 1.077922 1.097366 34 1 0 -1.724132 0.427681 1.949771 35 1 0 -0.155893 -2.177004 -1.669259 36 1 0 -1.812395 -2.713195 -1.318440 37 1 0 -0.436358 -3.529158 -0.554823 38 1 0 -1.006730 1.179355 -1.369339 39 1 0 -2.756407 0.018081 -2.534801 40 1 0 -5.984390 -1.255986 0.992357 41 1 0 -5.164687 -0.286437 -3.113118 42 1 0 -3.603748 2.118352 2.213966 43 1 0 3.097935 -1.312007 3.219593 44 1 0 -2.863455 4.390530 -1.197641 45 1 0 5.150324 -1.171840 2.197021 46 1 0 3.058069 0.092215 -1.333376 47 1 0 7.277069 -0.438492 1.211742 48 1 0 5.203472 0.821455 -2.340472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446704 0.000000 3 F 8.750556 4.676596 0.000000 4 O 4.602656 4.266602 6.291731 0.000000 5 N 5.071702 3.494969 6.085262 2.958623 0.000000 6 N 2.560235 5.325815 8.703997 3.095337 4.804585 7 N 5.961671 4.632904 6.401396 2.827424 1.353280 8 N 7.155677 4.695692 5.976082 4.775036 2.188404 9 N 9.349484 12.806892 15.743318 9.480739 11.042509 10 C 3.851519 2.893036 5.669235 1.405986 2.467428 11 C 2.835343 3.114933 6.370765 2.391699 3.829715 12 C 3.661848 2.936383 6.370513 2.406420 1.449229 13 C 5.012730 2.370349 4.133316 2.419268 2.855182 14 C 3.921940 4.130796 6.401502 2.819280 5.019023 15 C 1.745798 4.153518 7.836429 3.015937 4.309139 16 C 5.232024 1.352905 3.587928 3.733902 3.364045 17 C 6.248242 3.613997 3.610243 2.745408 3.619513 18 C 2.534929 6.244652 9.960147 4.363558 5.648354 19 C 6.539257 2.333515 2.343459 4.864052 4.391663 20 C 7.395923 4.108375 2.353634 4.133144 4.592306 21 C 5.938536 3.559369 5.814094 4.190492 1.340958 22 C 1.716103 6.003512 10.142792 5.112761 5.861614 23 C 7.494047 3.588090 1.340451 4.989246 4.891877 24 C 3.982463 7.618121 11.112574 5.147312 6.596193 25 C 7.097014 5.173952 6.301249 4.035600 2.088803 26 C 4.707763 8.720754 12.419821 6.529066 7.777761 27 C 4.968325 8.014591 11.034721 4.831136 6.596728 28 C 6.081624 9.987683 13.517784 7.443182 8.781491 29 C 6.286887 9.374905 12.251159 6.001847 7.750672 30 C 6.760764 10.282409 13.442378 7.217970 8.770404 31 C 8.192101 11.674830 14.702780 8.445780 10.007701 32 H 2.776650 2.370465 6.075156 3.303775 4.076693 33 H 3.337903 3.902277 7.420183 2.565766 2.075213 34 H 3.338707 2.313482 6.390835 3.351787 2.059529 35 H 4.386691 4.978495 6.951271 2.528428 5.199198 36 H 4.789375 3.945017 5.471980 3.109163 5.151973 37 H 3.829601 4.646914 7.094312 3.846518 5.928549 38 H 5.213260 4.582870 6.354694 0.972400 2.490740 39 H 6.454322 4.491387 4.493804 2.326747 3.856743 40 H 6.945972 2.570733 2.607769 5.835693 5.079384 41 H 8.348584 5.191265 2.597027 4.752314 5.400482 42 H 5.815974 3.132148 5.825100 4.845558 2.128366 43 H 2.453220 6.811767 11.101084 6.152343 6.676731 44 H 8.044301 6.176497 6.755991 4.637000 3.129602 45 H 4.442048 8.712709 12.664829 7.040954 8.071770 46 H 4.895421 7.379594 10.105405 3.875968 5.879358 47 H 6.783431 10.855038 14.514985 8.490531 9.718286 48 H 7.107697 9.837724 12.361174 6.141193 8.011526 6 7 8 9 10 6 N 0.000000 7 N 5.127516 0.000000 8 N 6.974600 2.255207 0.000000 9 N 7.611386 10.683693 12.751744 0.000000 10 C 3.200749 2.981473 4.423491 10.326560 0.000000 11 C 2.490471 4.472255 5.863569 10.043048 1.558557 12 C 3.542980 2.429482 3.603141 10.337820 1.548945 13 C 4.650411 3.361994 4.201691 11.773996 1.536020 14 C 3.033250 5.406532 6.925683 10.123508 2.553372 15 C 1.296796 4.929690 6.484668 8.868314 2.546306 16 C 5.508266 4.199775 4.379284 12.879351 2.574754 17 C 5.473651 3.651664 4.517654 12.162323 2.547829 18 C 1.379048 6.023123 7.795252 6.865112 4.408487 19 C 6.841125 5.095180 4.850956 14.178279 3.864488 20 C 6.813194 4.640994 4.975581 13.519006 3.842108 21 C 6.042159 2.199896 1.322903 12.284095 3.533333 22 C 2.313749 6.499818 7.978148 7.767720 4.790061 23 C 7.379492 5.254602 5.111323 14.444933 4.328791 24 C 2.457353 6.731579 8.659811 5.389628 5.511439 25 C 6.437520 1.321988 1.355175 11.788191 4.084864 26 C 3.735589 7.966071 9.809860 4.831766 6.814773 27 C 2.838812 6.452349 8.555216 4.833233 5.539426 28 C 4.872914 8.810316 10.734188 3.509116 7.906575 29 C 4.221538 7.463716 9.596574 3.510561 6.832812 30 C 5.068342 8.587476 10.638016 2.595271 7.915588 31 C 6.469702 9.717136 11.783375 1.159827 9.236676 32 H 3.327569 4.962345 5.977442 10.938609 2.141268 33 H 2.953652 2.718879 4.199691 9.349452 2.163696 34 H 3.978907 3.304609 3.917326 10.979178 2.197512 35 H 2.804702 5.331904 7.108629 9.339599 2.827951 36 H 4.066919 5.511180 6.830757 11.085356 2.770620 37 H 3.275100 6.411635 7.883356 10.192909 3.500308 38 H 3.765292 1.996139 4.086630 9.639120 1.934736 39 H 5.243139 3.552159 4.839633 11.457835 2.711172 40 H 7.577123 5.915368 5.373689 15.021302 4.726319 41 H 7.552834 5.227858 5.582003 13.926087 4.710898 42 H 6.366265 3.227668 2.152016 12.879559 3.923523 43 H 3.356132 7.347499 8.724730 7.732918 5.806317 44 H 7.160554 2.101074 2.149841 11.988156 4.924125 45 H 4.091044 8.424232 10.120886 5.633837 7.123528 46 H 2.468025 5.638159 7.807937 5.651740 4.735038 47 H 5.836214 9.791410 11.655562 3.490588 8.895305 48 H 4.853901 7.547568 9.735338 3.492849 7.145008 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909994 3.078107 0.000000 15 C 1.507329 2.897085 3.869497 2.494696 0.000000 16 C 3.169942 3.087173 1.393689 3.847557 4.491772 17 C 3.562868 3.641468 1.394819 3.623492 4.909773 18 C 3.672238 4.402794 5.887663 4.292490 2.217508 19 C 4.449366 4.387758 2.448824 4.869604 5.830856 20 C 4.740703 4.801020 2.438337 4.686303 6.165442 21 C 4.828556 2.528758 3.455031 6.032542 5.410093 22 C 3.915560 4.544755 6.179274 4.770782 2.436449 23 C 5.074582 5.075568 2.792875 5.197088 6.527618 24 C 4.939419 5.512006 7.017440 5.350460 3.585204 25 C 5.612334 3.474293 4.081739 6.530768 6.170849 26 C 6.159591 6.691774 8.323209 6.587709 4.722712 27 C 5.221368 5.696088 7.002992 5.436084 4.123584 28 C 7.352500 7.803636 9.419786 7.672020 5.972103 29 C 6.582594 6.965293 8.270780 6.703700 5.508377 30 C 7.535453 7.923793 9.398121 7.723656 6.301570 31 C 8.916109 9.246859 10.699522 9.037504 7.718825 32 H 1.093566 2.823431 2.632585 2.150535 2.110573 33 H 2.842562 1.091703 3.462093 4.180644 2.622267 34 H 2.744914 1.089057 2.864838 4.224335 3.064527 35 H 2.166401 4.186607 3.544973 1.090471 2.752861 36 H 2.171144 4.246144 2.707705 1.092585 3.447078 37 H 2.163945 4.705922 4.019981 1.092507 2.726523 38 H 3.223696 2.422516 2.716323 3.776990 3.753571 39 H 3.747126 3.882953 2.129605 3.621590 4.933987 40 H 5.163908 5.067192 3.424239 5.653242 6.474376 41 H 5.620686 5.709976 3.422457 5.386047 7.020786 42 H 4.985386 2.864713 3.750254 6.271215 5.563185 43 H 4.950675 5.415576 7.178692 5.814340 3.496194 44 H 6.468058 4.457378 4.879956 7.254394 7.021519 45 H 6.339459 6.911444 8.605119 6.862640 4.847041 46 H 4.575693 5.048255 6.140513 4.718250 3.721254 47 H 8.288946 8.730209 10.411785 8.629152 6.866649 48 H 7.048919 7.364414 8.505951 7.056840 6.141195 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627973 6.794392 0.000000 19 C 1.383786 2.782825 7.989668 0.000000 20 C 2.755757 1.390590 8.133055 2.424285 0.000000 21 C 3.503139 4.153005 6.830229 4.224693 4.786042 22 C 6.652391 7.277872 1.367467 8.007332 8.547403 23 C 2.365087 2.384347 8.633153 1.386047 1.385025 24 C 7.896806 7.766721 1.475716 9.250559 9.139627 25 C 4.675792 4.180469 7.306994 5.288305 4.842667 26 C 9.120817 9.131341 2.510309 10.486279 10.498649 27 C 8.067686 7.524262 2.483250 9.374608 8.902690 28 C 10.308936 10.119091 3.780647 11.667219 11.499402 29 C 9.385751 8.689203 3.762905 10.674536 10.056095 30 C 10.429305 9.923375 4.269877 11.754478 11.300951 31 C 11.776660 11.142499 5.705297 13.086864 12.509675 32 H 2.753433 3.844334 4.310442 3.981221 4.814163 33 H 4.137566 4.473234 3.610003 5.461309 5.725484 34 H 2.924511 4.163905 4.685082 4.205066 5.162246 35 H 4.573142 3.832825 4.106376 5.595506 4.991227 36 H 3.389126 2.998908 5.355534 4.175093 3.850430 37 H 4.567127 4.625709 4.322649 5.534436 5.580571 38 H 3.998050 2.878855 4.908494 5.047155 4.192694 39 H 3.350037 1.083006 6.583918 3.865787 2.146102 40 H 2.151686 3.865191 8.644964 1.082420 3.409506 41 H 3.838781 2.163384 8.899942 3.399324 1.083099 42 H 3.403203 4.637590 7.079763 4.051950 5.151335 43 H 7.569223 8.314963 2.211930 8.913817 9.571535 44 H 5.560430 4.719852 8.034836 6.055940 5.273255 45 H 9.259951 9.533220 2.740590 10.625854 10.873237 46 H 7.289255 6.552381 2.671271 8.554104 7.922538 47 H 11.249158 11.154618 4.655520 12.615058 12.532636 48 H 9.710421 8.759416 4.630188 10.945425 10.094100 21 22 23 24 25 21 C 0.000000 22 C 6.879730 0.000000 23 C 4.794245 8.841034 0.000000 24 C 7.831712 2.538569 9.780703 0.000000 25 C 2.090242 7.712167 5.337713 8.008312 0.000000 26 C 8.956349 3.033328 11.088181 1.400292 9.210055 27 C 7.899149 3.763342 9.717084 1.400087 7.713792 28 C 9.984892 4.413439 12.185817 2.421515 10.026706 29 C 9.045120 4.946596 10.946909 2.421522 8.666646 30 C 10.026055 5.209405 12.123475 2.794359 9.781416 31 C 11.257046 6.620919 13.394927 4.229802 10.860576 32 H 4.832043 4.222211 4.842546 5.693605 5.970144 33 H 3.240701 3.837318 6.111861 4.603701 3.883703 34 H 2.645463 4.506843 5.150951 5.941812 4.135718 35 H 6.340947 4.877894 5.741578 4.913140 6.511711 36 H 6.021085 5.792352 4.342320 6.410437 6.494744 37 H 6.910488 4.659012 5.957928 5.393324 7.551698 38 H 3.707470 5.653465 5.091717 5.580987 3.188964 39 H 4.605823 7.257925 3.369882 7.385669 4.197500 40 H 4.711246 8.512588 2.161110 9.970317 6.014924 41 H 5.593917 9.417496 2.143793 9.809650 5.321465 42 H 1.080347 6.925092 4.875322 8.200795 3.149627 43 H 7.618106 1.079845 9.810929 2.943217 8.516100 44 H 3.134324 8.550959 5.900653 8.600380 1.080344 45 H 9.173186 2.746514 11.342645 2.161853 9.651671 46 H 7.210160 4.023734 8.801609 2.145956 6.906292 47 H 10.885141 5.077512 13.182005 3.404453 10.989010 48 H 9.312484 5.884866 11.087670 3.404658 8.695776 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805047 6.145929 8.074119 7.524357 8.389759 33 H 5.744754 4.810763 6.817082 6.048064 6.948057 34 H 7.008054 6.345560 8.214047 7.654758 8.499864 35 H 6.208017 4.753230 7.158074 5.933533 7.041430 36 H 7.668591 6.415663 8.736030 7.653695 8.731071 37 H 6.494405 5.650560 7.607811 6.897187 7.785066 38 H 6.940070 5.166868 7.779482 6.241422 7.477359 39 H 8.778619 6.965426 9.658677 8.037769 9.330820 40 H 11.148115 10.201870 12.377768 11.529018 12.553628 41 H 11.191354 9.445572 12.119481 10.520469 11.815841 42 H 9.257235 8.434570 10.368292 9.638467 10.542388 43 H 2.931360 4.299559 4.260163 5.300622 5.284878 44 H 9.805595 8.155521 10.514838 8.989046 10.142728 45 H 1.084376 3.401791 2.132086 3.872258 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394177 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796443 0.000000 33 H 8.261809 3.316117 0.000000 34 H 9.863823 2.595872 1.778730 0.000000 35 H 8.290698 3.058536 4.274451 4.726641 0.000000 36 H 10.018336 2.494292 4.741466 4.533663 1.776111 37 H 9.103948 2.475914 4.896143 4.856740 1.774527 38 H 8.643490 4.034869 2.566634 3.477954 3.475488 39 H 10.481057 4.297695 4.508461 4.620038 3.511443 40 H 13.912686 4.513630 6.141317 4.679869 6.473318 41 H 12.961089 5.788895 6.573283 6.162810 5.544997 42 H 11.821817 4.754459 3.634870 2.541874 6.739230 43 H 6.625177 5.158062 4.668435 5.281221 5.936033 44 H 11.126485 6.907398 4.773582 5.187333 7.119397 45 H 4.584070 6.830946 6.002431 7.062418 6.641869 46 H 4.598855 5.583466 4.264867 5.810425 3.948636 47 H 2.674810 8.949364 7.732883 9.072847 8.159137 48 H 2.675666 8.055520 6.498129 8.157998 6.177709 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975378 4.812364 0.000000 39 H 3.135373 4.678231 2.401714 0.000000 40 H 4.986861 6.192070 6.023752 4.948128 0.000000 41 H 4.510863 6.278312 4.741089 2.495395 4.297308 42 H 6.247454 7.042224 4.523969 5.261171 4.306500 43 H 6.831428 5.626118 6.641796 8.315979 9.351596 44 H 7.182077 8.308157 3.713294 4.573595 6.813184 45 H 7.950705 6.658875 7.493755 9.290988 11.200007 46 H 5.620674 5.092299 4.207821 5.937765 9.433597 47 H 9.705382 8.495288 8.826138 10.719873 13.288442 48 H 7.922165 7.343301 6.295856 8.002678 11.857140 41 42 43 44 45 41 H 0.000000 42 H 6.049575 0.000000 43 H 10.460686 7.595473 0.000000 44 H 5.553264 4.165320 9.357834 0.000000 45 H 11.635333 9.351975 2.297303 10.328812 0.000000 46 H 8.421674 7.814646 4.764762 7.318360 4.294074 47 H 13.172882 11.222035 4.718014 11.487158 2.455935 48 H 10.455771 9.999599 6.316587 8.894924 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833374 0.0627950 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6004265035 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5582876160 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3419 3123. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3122 594. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000419 -0.000002868 -0.000001903 2 9 0.000000264 -0.000001880 -0.000000443 3 9 -0.000000184 0.000001555 0.000000194 4 8 -0.000000118 0.000001392 0.000000547 5 7 0.000000067 -0.000000825 0.000002574 6 7 0.000000049 -0.000000357 -0.000001318 7 7 0.000000099 0.000000527 0.000003343 8 7 0.000000174 -0.000000706 0.000004624 9 7 -0.000000252 0.000001681 -0.000000158 10 6 -0.000000075 0.000000098 0.000000081 11 6 -0.000000028 -0.000000288 -0.000001527 12 6 0.000000198 -0.000001105 0.000001241 13 6 -0.000000095 0.000000558 0.000000006 14 6 -0.000000151 0.000000944 -0.000002562 15 6 0.000000153 -0.000000944 -0.000001433 16 6 0.000000002 -0.000000533 -0.000000089 17 6 -0.000000182 0.000001913 0.000000491 18 6 0.000000030 -0.000001258 -0.000001451 19 6 0.000000159 -0.000000192 -0.000000049 20 6 -0.000000373 0.000002272 0.000000401 21 6 0.000000248 -0.000001336 0.000003374 22 6 0.000000364 -0.000002597 -0.000001570 23 6 -0.000000255 0.000001216 0.000000044 24 6 0.000000137 -0.000000593 -0.000001135 25 6 -0.000000146 0.000000379 0.000004357 26 6 0.000000245 -0.000001417 -0.000001467 27 6 -0.000000136 0.000000829 -0.000000588 28 6 0.000000085 -0.000000804 -0.000001234 29 6 -0.000000183 0.000001371 -0.000000264 30 6 -0.000000088 0.000000600 -0.000000658 31 6 -0.000000174 0.000001186 -0.000000383 32 1 0.000000163 -0.000001155 -0.000001829 33 1 0.000000190 -0.000001208 0.000001305 34 1 0.000000316 -0.000002095 0.000000810 35 1 -0.000000279 0.000001777 -0.000002215 36 1 -0.000000209 0.000001414 -0.000002534 37 1 -0.000000114 0.000000579 -0.000003639 38 1 -0.000000221 0.000001429 0.000001505 39 1 -0.000000418 0.000002720 0.000000533 40 1 0.000000129 -0.000001036 -0.000000337 41 1 -0.000000489 0.000003382 0.000000583 42 1 0.000000377 -0.000002360 0.000002903 43 1 0.000000497 -0.000003515 -0.000001805 44 1 -0.000000136 0.000001294 0.000005263 45 1 0.000000321 -0.000002450 -0.000001970 46 1 -0.000000221 0.000001367 -0.000000274 47 1 0.000000194 -0.000001401 -0.000001516 48 1 -0.000000350 0.000002439 0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005263 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000029 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 86 DE= -1.02D-10 DEPred=-9.70D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00163 0.00277 0.00302 0.00467 0.00600 Eigenvalues --- 0.00893 0.01043 0.01208 0.01483 0.01521 Eigenvalues --- 0.01781 0.01871 0.01959 0.02093 0.02103 Eigenvalues --- 0.02153 0.02164 0.02187 0.02197 0.02209 Eigenvalues --- 0.02213 0.02218 0.02223 0.02249 0.02263 Eigenvalues --- 0.02273 0.02283 0.02296 0.02324 0.02489 Eigenvalues --- 0.02520 0.02732 0.02814 0.03025 0.03916 Eigenvalues --- 0.04956 0.05211 0.05357 0.05549 0.05621 Eigenvalues --- 0.05696 0.05929 0.06369 0.06486 0.06923 Eigenvalues --- 0.07893 0.08259 0.08413 0.09335 0.12425 Eigenvalues --- 0.14411 0.15092 0.15354 0.15928 0.15977 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16013 Eigenvalues --- 0.16022 0.16091 0.16139 0.16348 0.17103 Eigenvalues --- 0.17573 0.19682 0.20591 0.21973 0.22120 Eigenvalues --- 0.22775 0.23066 0.23296 0.23996 0.24114 Eigenvalues --- 0.24222 0.24714 0.24863 0.24997 0.25097 Eigenvalues --- 0.25474 0.25902 0.26058 0.26516 0.27624 Eigenvalues --- 0.28817 0.29219 0.29850 0.31137 0.32109 Eigenvalues --- 0.32692 0.32976 0.33422 0.34513 0.34552 Eigenvalues --- 0.34636 0.34706 0.34888 0.35102 0.35289 Eigenvalues --- 0.35478 0.35489 0.35503 0.35622 0.35646 Eigenvalues --- 0.35724 0.35812 0.35992 0.36057 0.36244 Eigenvalues --- 0.36383 0.40167 0.42039 0.42242 0.42603 Eigenvalues --- 0.43192 0.43549 0.44599 0.45925 0.46306 Eigenvalues --- 0.46714 0.47173 0.47518 0.47859 0.47873 Eigenvalues --- 0.48396 0.48740 0.49684 0.50182 0.52025 Eigenvalues --- 0.52383 0.53524 0.54993 0.56524 0.61109 Eigenvalues --- 0.64490 0.66390 1.28117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.37853423D-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= 1.62713246D-03 Quartic linear search produced a step of 0.00326. Iteration 1 RMS(Cart)= 0.00001322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 -0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 -0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 -0.00000 -0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 0.00000 -0.00000 0.00000 0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 -0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 0.00000 0.00000 2.04658 R32 2.58414 0.00000 -0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61925 0.00000 -0.00000 0.00000 0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 0.00000 -0.00000 0.00000 0.00000 2.04676 R38 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 0.00000 -0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 0.00000 -0.00000 0.00000 0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 0.00000 -0.00000 2.61830 R44 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 0.00000 -0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 -0.00000 -0.00000 0.00000 0.00000 2.64407 R50 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 -0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 0.00000 -0.00000 0.00000 0.00000 2.09721 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 -0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 -0.00000 -0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 -0.00000 -0.00000 0.00000 0.00000 1.92177 A15 1.94445 -0.00000 -0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85630 0.00000 0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 0.00000 -0.00000 0.00000 0.00000 1.89944 A20 1.87472 -0.00000 -0.00000 -0.00000 -0.00000 1.87472 A21 1.93250 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A22 1.89715 0.00000 -0.00000 0.00000 0.00000 1.89715 A23 1.87827 0.00000 -0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 0.00000 0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 0.00000 -0.00000 0.00000 0.00000 1.94837 A26 1.90769 -0.00000 0.00000 0.00000 0.00000 1.90769 A27 2.14558 -0.00000 -0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 0.00000 -0.00000 0.00000 0.00000 2.10632 A29 2.03128 0.00000 0.00000 0.00000 0.00000 2.03128 A30 1.92431 -0.00000 -0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 0.00000 -0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 0.00000 -0.00000 0.00000 0.00000 1.90060 A34 1.89820 0.00000 -0.00000 0.00000 0.00000 1.89820 A35 1.89261 -0.00000 -0.00000 0.00000 0.00000 1.89261 A36 1.98573 0.00000 -0.00000 0.00000 0.00000 1.98573 A37 2.11377 -0.00000 -0.00000 0.00000 0.00000 2.11377 A38 2.18366 0.00000 0.00000 -0.00000 -0.00000 2.18366 A39 2.08228 -0.00000 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0.00000 -2.97005 D47 1.20625 -0.00000 -0.00000 0.00000 0.00000 1.20625 D48 -3.06602 0.00000 -0.00000 0.00000 0.00000 -3.06602 D49 0.07038 0.00000 -0.00000 0.00000 0.00000 0.07039 D50 1.15479 0.00000 -0.00000 0.00000 0.00000 1.15480 D51 -1.99199 0.00000 -0.00000 0.00000 0.00000 -1.99199 D52 -0.96380 -0.00000 -0.00000 0.00000 0.00000 -0.96380 D53 2.17260 -0.00000 -0.00000 0.00000 0.00000 2.17260 D54 1.11837 0.00000 -0.00000 0.00000 0.00000 1.11837 D55 -0.98362 0.00000 0.00000 0.00000 0.00000 -0.98362 D56 -3.07213 0.00000 -0.00000 0.00000 0.00000 -3.07213 D57 -1.07085 -0.00000 -0.00000 0.00000 0.00000 -1.07085 D58 3.11035 -0.00000 -0.00000 0.00000 0.00000 3.11035 D59 1.02184 -0.00000 -0.00000 0.00000 0.00000 1.02184 D60 -3.12354 0.00000 0.00000 0.00000 0.00000 -3.12354 D61 1.05766 0.00000 0.00000 0.00000 0.00000 1.05766 D62 -1.03085 0.00000 0.00000 0.00000 0.00000 -1.03085 D63 1.93032 0.00000 0.00000 0.00000 0.00000 1.93032 D64 -1.21998 0.00000 0.00000 0.00000 0.00000 -1.21998 D65 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0.00000 -3.13027 D102 0.02489 0.00000 0.00000 0.00000 0.00000 0.02489 D103 0.00963 0.00000 0.00000 0.00000 0.00000 0.00963 D104 -3.11839 -0.00000 0.00000 0.00000 0.00000 -3.11839 D105 3.13232 -0.00000 -0.00000 -0.00000 -0.00000 3.13232 D106 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D107 -0.00762 -0.00000 -0.00000 -0.00000 -0.00000 -0.00762 D108 3.13607 -0.00000 -0.00000 -0.00000 -0.00000 3.13607 D109 -0.00514 -0.00000 0.00000 -0.00000 -0.00000 -0.00514 D110 -3.13997 -0.00000 -0.00000 -0.00000 -0.00000 -3.13997 D111 3.12309 0.00000 -0.00000 -0.00000 -0.00000 3.12309 D112 -0.01174 0.00000 -0.00000 -0.00000 -0.00000 -0.01174 D113 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D114 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14063 0.00000 -0.00000 0.00000 0.00000 3.14063 D116 0.00087 -0.00000 0.00000 0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 0.00000 -0.00000 0.00000 0.00000 -3.14010 D119 3.13338 0.00000 -0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 0.00000 -0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 -0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 -0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.602536D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758886 -1.708857 2.595369 2 9 0 -3.549901 -0.981883 1.771358 3 9 0 -6.992971 -0.952899 -1.393287 4 8 0 -0.814893 0.231216 -1.270355 5 7 0 -2.111742 2.017694 0.699450 6 7 0 1.553710 -1.055943 0.250852 7 7 0 -1.844006 2.724655 -0.422998 8 7 0 -3.651497 3.571083 0.626999 9 7 0 8.626143 1.001681 -1.667504 10 6 0 -1.512632 -0.224606 -0.138020 11 6 0 -0.879752 -1.584667 0.284826 12 6 0 -1.359987 0.815572 0.999503 13 6 0 -2.998398 -0.432613 -0.467549 14 6 0 -0.817416 -2.562676 -0.892879 15 6 0 0.487351 -1.413728 0.896258 16 6 0 -3.943222 -0.796321 0.490258 17 6 0 -3.470649 -0.255235 -1.767947 18 6 0 2.655988 -0.987356 1.076716 19 6 0 -5.286856 -0.977092 0.213071 20 6 0 -4.810283 -0.426544 -2.099273 21 6 0 -3.195516 2.528506 1.301673 22 6 0 2.413459 -1.305251 2.384420 23 6 0 -5.696577 -0.784505 -1.096955 24 6 0 3.950462 -0.574593 0.500782 25 6 0 -2.794240 3.643729 -0.420060 26 6 0 5.148905 -0.723938 1.209477 27 6 0 3.985178 -0.018224 -0.783543 28 6 0 6.353263 -0.318243 0.657515 29 6 0 5.184398 0.388946 -1.346584 30 6 0 6.374182 0.241635 -0.625183 31 6 0 7.619632 0.661783 -1.202095 32 1 0 -1.533288 -2.001973 1.055951 33 1 0 -0.304804 1.077927 1.097351 34 1 0 -1.724120 0.427687 1.949766 35 1 0 -0.155891 -2.177005 -1.669261 36 1 0 -1.812393 -2.713194 -1.318445 37 1 0 -0.436358 -3.529158 -0.554826 38 1 0 -1.006735 1.179351 -1.369350 39 1 0 -2.756412 0.018069 -2.534804 40 1 0 -5.984387 -1.255972 0.992370 41 1 0 -5.164695 -0.286448 -3.113112 42 1 0 -3.603735 2.118357 2.213970 43 1 0 3.097933 -1.312008 3.219593 44 1 0 -2.863476 4.390516 -1.197658 45 1 0 5.150326 -1.171877 2.197009 46 1 0 3.058068 0.092248 -1.333361 47 1 0 7.277072 -0.438524 1.211736 48 1 0 5.203473 0.821492 -2.340452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446699 0.000000 3 F 8.750550 4.676596 0.000000 4 O 4.602660 4.266601 6.291731 0.000000 5 N 5.071705 3.494960 6.085258 2.958623 0.000000 6 N 2.560235 5.325812 8.703998 3.095340 4.804584 7 N 5.961678 4.632892 6.401383 2.827423 1.353280 8 N 7.155678 4.695676 5.976070 4.775038 2.188404 9 N 9.349483 12.806886 15.743325 9.480744 11.042506 10 C 3.851520 2.893035 5.669235 1.405986 2.467427 11 C 2.835343 3.114935 6.370764 2.391699 3.829715 12 C 3.661851 2.936379 6.370514 2.406420 1.449229 13 C 5.012728 2.370349 4.133316 2.419268 2.855179 14 C 3.921939 4.130803 6.401506 2.819278 5.019022 15 C 1.745798 4.153516 7.836428 3.015940 4.309138 16 C 5.232020 1.352905 3.587928 3.733902 3.364038 17 C 6.248240 3.613997 3.610243 2.745409 3.619514 18 C 2.534929 6.244647 9.960146 4.363562 5.648354 19 C 6.539252 2.333515 2.343459 4.864052 4.391656 20 C 7.395920 4.108375 2.353634 4.133145 4.592305 21 C 5.938534 3.559357 5.814091 4.190494 1.340958 22 C 1.716103 6.003505 10.142788 5.112765 5.861615 23 C 7.494043 3.588090 1.340451 4.989247 4.891873 24 C 3.982463 7.618116 11.112576 5.147317 6.596192 25 C 7.097020 5.173936 6.301230 4.035599 2.088803 26 C 4.707763 8.720750 12.419821 6.529072 7.777768 27 C 4.968325 8.014585 11.034725 4.831138 6.596716 28 C 6.081624 9.987679 13.517786 7.443189 8.781496 29 C 6.286886 9.374898 12.251165 6.001849 7.750661 30 C 6.760764 10.282403 13.442383 7.217974 8.770402 31 C 8.192100 11.674825 14.702786 8.445784 10.007698 32 H 2.776649 2.370468 6.075152 3.303774 4.076693 33 H 3.337912 3.902275 7.420182 2.565763 2.075213 34 H 3.338704 2.313481 6.390838 3.351786 2.059529 35 H 4.386690 4.978501 6.951278 2.528426 5.199196 36 H 4.789374 3.945028 5.471985 3.109159 5.151971 37 H 3.829599 4.646922 7.094314 3.846516 5.928548 38 H 5.213267 4.582867 6.354690 0.972400 2.490742 39 H 6.454322 4.491387 4.493804 2.326749 3.856747 40 H 6.945966 2.570733 2.607768 5.835693 5.079376 41 H 8.348581 5.191265 2.597027 4.752315 5.400483 42 H 5.815968 3.132138 5.825104 4.845560 2.128366 43 H 2.453220 6.811760 11.101080 6.152348 6.676732 44 H 8.044309 6.176479 6.755966 4.636998 3.129602 45 H 4.442048 8.712705 12.664827 7.040961 8.071783 46 H 4.895420 7.379586 10.105410 3.875966 5.879337 47 H 6.783431 10.855034 14.514987 8.490538 9.718296 48 H 7.107696 9.837717 12.361182 6.141194 8.011509 6 7 8 9 10 6 N 0.000000 7 N 5.127521 0.000000 8 N 6.974600 2.255207 0.000000 9 N 7.611386 10.683700 12.751746 0.000000 10 C 3.200750 2.981470 4.423489 10.326561 0.000000 11 C 2.490471 4.472254 5.863567 10.043049 1.558557 12 C 3.542976 2.429482 3.603140 10.337812 1.548945 13 C 4.650412 3.361986 4.201685 11.773998 1.536020 14 C 3.033250 5.406528 6.925680 10.123511 2.553372 15 C 1.296797 4.929693 6.484667 8.868314 2.546306 16 C 5.508265 4.199763 4.379271 12.879350 2.574753 17 C 5.473653 3.651657 4.517652 12.162332 2.547829 18 C 1.379048 6.023131 7.795254 6.865112 4.408488 19 C 6.841125 5.095167 4.850941 14.178280 3.864487 20 C 6.813196 4.640986 4.975576 13.519016 3.842108 21 C 6.042156 2.199897 1.322903 12.284089 3.533333 22 C 2.313749 6.499827 7.978149 7.767719 4.790062 23 C 7.379493 5.254590 5.111312 14.444940 4.328791 24 C 2.457353 6.731587 8.659812 5.389628 5.511439 25 C 6.437524 1.321988 1.355175 11.788201 4.084860 26 C 3.735588 7.966089 9.809871 4.831766 6.814775 27 C 2.838815 6.452345 8.555207 4.833233 5.539423 28 C 4.872913 8.810333 10.734199 3.509116 7.906577 29 C 4.221540 7.463713 9.596566 3.510561 6.832810 30 C 5.068342 8.587484 10.638018 2.595271 7.915589 31 C 6.469702 9.717144 11.783377 1.159827 9.236677 32 H 3.327569 4.962343 5.977438 10.938609 2.141268 33 H 2.953648 2.718881 4.199692 9.349441 2.163696 34 H 3.978899 3.304609 3.917325 10.979164 2.197513 35 H 2.804701 5.331901 7.108628 9.339602 2.827951 36 H 4.066919 5.511173 6.830754 11.085359 2.770619 37 H 3.275100 6.411632 7.883353 10.192913 3.500308 38 H 3.765298 1.996139 4.086632 9.639128 1.934736 39 H 5.243142 3.552157 4.839637 11.457847 2.711173 40 H 7.577122 5.915354 5.373670 15.021302 4.726319 41 H 7.552836 5.227851 5.582002 13.926100 4.710898 42 H 6.366259 3.227668 2.152016 12.879546 3.923524 43 H 3.356132 7.347509 8.724732 7.732915 5.806317 44 H 7.160561 2.101074 2.149841 11.988174 4.924121 45 H 4.091041 8.424256 10.120904 5.633837 7.123531 46 H 2.468028 5.638143 7.807917 5.651741 4.735033 47 H 5.836212 9.791431 11.655578 3.490588 8.895308 48 H 4.853903 7.547557 9.735323 3.492850 7.145005 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909994 3.078109 0.000000 15 C 1.507330 2.897084 3.869496 2.494696 0.000000 16 C 3.169943 3.087172 1.393689 3.847563 4.491771 17 C 3.562866 3.641470 1.394819 3.623490 4.909772 18 C 3.672238 4.402791 5.887663 4.292490 2.217508 19 C 4.449366 4.387757 2.448824 4.869609 5.830854 20 C 4.740701 4.801021 2.438337 4.686303 6.165441 21 C 4.828554 2.528758 3.455030 6.032542 5.410091 22 C 3.915560 4.544753 6.179273 4.770782 2.436449 23 C 5.074581 5.075568 2.792875 5.197091 6.527617 24 C 4.939419 5.512001 7.017441 5.350460 3.585204 25 C 5.612330 3.474293 4.081728 6.530762 6.170851 26 C 6.159590 6.691776 8.323211 6.587704 4.722711 27 C 5.221370 5.696074 7.002992 5.436092 4.123585 28 C 7.352499 7.803635 9.419788 7.672016 5.972102 29 C 6.582596 6.965279 8.270781 6.703707 5.508378 30 C 7.535453 7.923786 9.398123 7.723658 6.301570 31 C 8.916109 9.246851 10.699525 9.037507 7.718825 32 H 1.093567 2.823434 2.632582 2.150535 2.110572 33 H 2.842564 1.091703 3.462093 4.180643 2.622269 34 H 2.744914 1.089057 2.864840 4.224336 3.064522 35 H 2.166401 4.186606 3.544977 1.090471 2.752861 36 H 2.171144 4.246145 2.707707 1.092585 3.447078 37 H 2.163945 4.705923 4.019982 1.092507 2.726523 38 H 3.223696 2.422517 2.716320 3.776987 3.753576 39 H 3.747123 3.882956 2.129605 3.621584 4.933988 40 H 5.163909 5.067190 3.424239 5.653250 6.474374 41 H 5.620683 5.709978 3.422457 5.386045 7.020786 42 H 4.985385 2.864713 3.750257 6.271216 5.563180 43 H 4.950675 5.415575 7.178691 5.814340 3.496194 44 H 6.468054 4.457378 4.879942 7.254387 7.021522 45 H 6.339455 6.911451 8.605120 6.862629 4.847038 46 H 4.575697 5.048234 6.140512 4.718265 3.721257 47 H 8.288944 8.730212 10.411787 8.629146 6.866648 48 H 7.048922 7.364397 8.505952 7.056852 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627971 6.794394 0.000000 19 C 1.383786 2.782825 7.989665 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503132 4.153009 6.830226 4.224686 4.786045 22 C 6.652387 7.277872 1.367467 8.007328 8.547402 23 C 2.365087 2.384347 8.633153 1.386048 1.385025 24 C 7.896804 7.766725 1.475716 9.250558 9.139631 25 C 4.675775 4.180460 7.307002 5.288286 4.842655 26 C 9.120816 9.131345 2.510309 10.486278 10.498652 27 C 8.067684 7.524267 2.483250 9.374608 8.902696 28 C 10.308935 10.119096 3.780646 11.667218 11.499407 29 C 9.385749 8.689210 3.762905 10.674537 10.056103 30 C 10.429304 9.923381 4.269877 11.754478 11.300958 31 C 11.776660 11.142507 5.705296 13.086865 12.509683 32 H 2.753432 3.844329 4.310442 3.981219 4.814158 33 H 4.137565 4.473235 3.610001 5.461308 5.725484 34 H 2.924512 4.163909 4.685073 4.205068 5.162250 35 H 4.573148 3.832827 4.106375 5.595513 4.991231 36 H 3.389135 2.998905 5.355534 4.175102 3.850429 37 H 4.567132 4.625706 4.322649 5.534440 5.580569 38 H 3.998046 2.878852 4.908503 5.047151 4.192691 39 H 3.350037 1.083006 6.583922 3.865787 2.146102 40 H 2.151686 3.865191 8.644961 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403202 4.637598 7.079755 4.051950 5.151344 43 H 7.569218 8.314963 2.211930 8.913811 9.571534 44 H 5.560412 4.719840 8.034847 6.055917 5.273237 45 H 9.259949 9.533223 2.740589 10.625851 10.873238 46 H 7.289252 6.552386 2.671271 8.554104 7.922545 47 H 11.249157 11.154623 4.655520 12.615057 12.532640 48 H 9.710420 8.759423 4.630188 10.945427 10.094110 21 22 23 24 25 21 C 0.000000 22 C 6.879727 0.000000 23 C 4.794242 8.841031 0.000000 24 C 7.831709 2.538568 9.780705 0.000000 25 C 2.090242 7.712175 5.337696 8.008321 0.000000 26 C 8.956353 3.033328 11.088182 1.400292 9.210074 27 C 7.899135 3.763340 9.717087 1.400087 7.713788 28 C 9.984894 4.413439 12.185820 2.421515 10.026725 29 C 9.045107 4.946595 10.946914 2.421522 8.666645 30 C 10.026050 5.209404 12.123479 2.794359 9.781425 31 C 11.257040 6.620918 13.394933 4.229802 10.860586 32 H 4.832042 4.222211 4.842542 5.693605 5.970139 33 H 3.240701 3.837322 6.111860 4.603695 3.883705 34 H 2.645462 4.506835 5.150954 5.941802 4.135717 35 H 6.340947 4.877894 5.741584 4.913140 6.511707 36 H 6.021086 5.792352 4.342324 6.410437 6.494736 37 H 6.910488 4.659011 5.957929 5.393325 7.551694 38 H 3.707473 5.653474 5.091713 5.580996 3.188964 39 H 4.605830 7.257928 3.369882 7.385675 4.197497 40 H 4.711236 8.512582 2.161110 9.970314 6.014903 41 H 5.593922 9.417496 2.143793 9.809656 5.321454 42 H 1.080347 6.925083 4.875327 8.200786 3.149627 43 H 7.618102 1.079845 9.810925 2.943216 8.516109 44 H 3.134324 8.550970 5.900630 8.600393 1.080344 45 H 9.173197 2.746516 11.342643 2.161853 9.651697 46 H 7.210137 4.023732 8.801613 2.145956 6.906276 47 H 10.885149 5.077512 13.182007 3.404453 10.989035 48 H 9.312464 5.884864 11.087677 3.404658 8.695766 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805046 6.145931 8.074118 7.524359 8.389759 33 H 5.744758 4.810744 6.817082 6.048046 6.948047 34 H 7.008049 6.345542 8.214040 7.654740 8.499851 35 H 6.208011 4.753239 7.158070 5.933541 7.041432 36 H 7.668586 6.415670 8.736026 7.653702 8.731073 37 H 6.494397 5.650571 7.607806 6.897197 7.785068 38 H 6.940084 5.166870 7.779495 6.241425 7.477368 39 H 8.778625 6.965434 9.658685 8.037778 9.330829 40 H 11.148112 10.201868 12.377766 11.529017 12.553626 41 H 11.191359 9.445581 12.119488 10.520480 11.815851 42 H 9.257232 8.434551 10.368287 9.638448 10.542376 43 H 2.931361 4.299556 4.260163 5.300619 5.284876 44 H 9.805621 8.155522 10.514864 8.989050 10.142744 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261799 3.316123 0.000000 34 H 9.863810 2.595876 1.778730 0.000000 35 H 8.290701 3.058536 4.274447 4.726639 0.000000 36 H 10.018339 2.494292 4.741465 4.533666 1.776111 37 H 9.103951 2.475914 4.896144 4.856741 1.774527 38 H 8.643498 4.034869 2.566634 3.477955 3.475486 39 H 10.481067 4.297689 4.508462 4.620042 3.511442 40 H 13.912685 4.513629 6.141316 4.679871 6.473326 41 H 12.961101 5.788889 6.573283 6.162814 5.545000 42 H 11.821805 4.754459 3.634869 2.541873 6.739232 43 H 6.625175 5.158062 4.668439 5.281212 5.936033 44 H 11.126501 6.907392 4.773585 5.187333 7.119393 45 H 4.584070 6.830942 6.002443 7.062418 6.641858 46 H 4.598855 5.583469 4.264837 5.810402 3.948654 47 H 2.674809 8.949362 7.732888 9.072843 8.159130 48 H 2.675666 8.055523 6.498104 8.157977 6.177722 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975372 4.812363 0.000000 39 H 3.135363 4.678225 2.401713 0.000000 40 H 4.986872 6.192077 6.023748 4.948128 0.000000 41 H 4.510859 6.278309 4.741086 2.495395 4.297308 42 H 6.247459 7.042225 4.523972 5.261181 4.306496 43 H 6.831428 5.626118 6.641805 8.315982 9.351588 44 H 7.182065 8.308151 3.713294 4.573589 6.813159 45 H 7.950694 6.658860 7.493771 9.290993 11.200003 46 H 5.620687 5.092319 4.207816 5.937773 9.433595 47 H 9.705376 8.495279 8.826154 10.719881 13.288440 48 H 7.922176 7.343317 6.295854 8.002688 11.857140 41 42 43 44 45 41 H 0.000000 42 H 6.049586 0.000000 43 H 10.460686 7.595462 0.000000 44 H 5.553248 4.165320 9.357847 0.000000 45 H 11.635335 9.351979 2.297309 10.328844 0.000000 46 H 8.421683 7.814621 4.764758 7.318348 4.294074 47 H 13.172889 11.222035 4.718015 11.487190 2.455935 48 H 10.455784 9.999576 6.316582 8.894919 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833381 0.0627950 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6008344575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5586955436 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3122 594. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000357 -0.000002734 -0.000001799 2 9 0.000000272 -0.000001915 -0.000000357 3 9 -0.000000204 0.000001545 0.000000156 4 8 -0.000000226 0.000001304 0.000000458 5 7 0.000000221 -0.000000725 0.000002661 6 7 -0.000000019 -0.000000298 -0.000001239 7 7 -0.000000201 0.000000313 0.000003310 8 7 0.000000092 -0.000000650 0.000004410 9 7 -0.000000331 0.000001657 -0.000000142 10 6 0.000000015 0.000000141 0.000000097 11 6 0.000000050 -0.000000361 -0.000001441 12 6 0.000000150 -0.000001063 0.000001177 13 6 -0.000000053 0.000000482 0.000000153 14 6 -0.000000154 0.000000938 -0.000002540 15 6 0.000000178 -0.000001058 -0.000001612 16 6 0.000000075 -0.000000496 -0.000000232 17 6 -0.000000314 0.000001927 0.000000344 18 6 0.000000186 -0.000001132 -0.000001377 19 6 0.000000004 -0.000000218 -0.000000144 20 6 -0.000000310 0.000002301 0.000000382 21 6 0.000000264 -0.000001439 0.000003229 22 6 0.000000387 -0.000002709 -0.000001735 23 6 -0.000000188 0.000001204 0.000000180 24 6 0.000000078 -0.000000594 -0.000001118 25 6 0.000000058 0.000000655 0.000004609 26 6 0.000000142 -0.000001347 -0.000001480 27 6 -0.000000130 0.000000714 -0.000000518 28 6 0.000000088 -0.000000837 -0.000001077 29 6 -0.000000327 0.000001355 -0.000000392 30 6 -0.000000217 0.000000532 -0.000000569 31 6 0.000000147 0.000001301 -0.000000520 32 1 0.000000158 -0.000001150 -0.000001821 33 1 0.000000182 -0.000001224 0.000001315 34 1 0.000000319 -0.000002123 0.000000836 35 1 -0.000000278 0.000001769 -0.000002228 36 1 -0.000000233 0.000001409 -0.000002547 37 1 -0.000000120 0.000000574 -0.000003636 38 1 -0.000000218 0.000001475 0.000001528 39 1 -0.000000354 0.000002767 0.000000547 40 1 0.000000152 -0.000001046 -0.000000318 41 1 -0.000000482 0.000003391 0.000000602 42 1 0.000000372 -0.000002394 0.000002966 43 1 0.000000498 -0.000003541 -0.000001800 44 1 -0.000000121 0.000001300 0.000005304 45 1 0.000000339 -0.000002411 -0.000001971 46 1 -0.000000185 0.000001357 -0.000000288 47 1 0.000000210 -0.000001373 -0.000001501 48 1 -0.000000331 0.000002428 0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005304 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000073 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 87 DE= -1.96D-11 DEPred=-3.60D-12 R= 5.43D+00 Trust test= 5.43D+00 RLast= 4.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00170 0.00288 0.00299 0.00565 0.00623 Eigenvalues --- 0.00908 0.01046 0.01238 0.01485 0.01555 Eigenvalues --- 0.01761 0.01858 0.01960 0.02091 0.02102 Eigenvalues --- 0.02153 0.02162 0.02179 0.02198 0.02208 Eigenvalues --- 0.02213 0.02217 0.02223 0.02249 0.02266 Eigenvalues --- 0.02272 0.02283 0.02305 0.02324 0.02477 Eigenvalues --- 0.02514 0.02735 0.02811 0.03024 0.03912 Eigenvalues --- 0.04963 0.05232 0.05364 0.05585 0.05620 Eigenvalues --- 0.05689 0.05912 0.06349 0.06469 0.06908 Eigenvalues --- 0.07894 0.08256 0.08391 0.09323 0.12443 Eigenvalues --- 0.14312 0.15030 0.15302 0.15940 0.15985 Eigenvalues --- 0.16000 0.16003 0.16005 0.16007 0.16013 Eigenvalues --- 0.16027 0.16088 0.16142 0.16343 0.17095 Eigenvalues --- 0.17631 0.19554 0.19952 0.21976 0.22074 Eigenvalues --- 0.22777 0.23062 0.23290 0.24027 0.24107 Eigenvalues --- 0.24305 0.24697 0.24862 0.24995 0.25123 Eigenvalues --- 0.25488 0.25903 0.26055 0.26551 0.27563 Eigenvalues --- 0.28725 0.29191 0.29829 0.30973 0.32080 Eigenvalues --- 0.32695 0.32855 0.33327 0.34513 0.34548 Eigenvalues --- 0.34635 0.34701 0.34875 0.35075 0.35136 Eigenvalues --- 0.35474 0.35488 0.35507 0.35623 0.35649 Eigenvalues --- 0.35724 0.35799 0.35995 0.36055 0.36248 Eigenvalues --- 0.36307 0.40381 0.41993 0.42240 0.42601 Eigenvalues --- 0.43193 0.43544 0.44580 0.45924 0.46298 Eigenvalues --- 0.46721 0.47114 0.47542 0.47854 0.47892 Eigenvalues --- 0.48308 0.48859 0.49631 0.50213 0.52016 Eigenvalues --- 0.52358 0.53532 0.55047 0.56448 0.60976 Eigenvalues --- 0.64423 0.66178 1.28236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.01526751D-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= 1.69952002D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 -0.00000 -0.00000 3.24296 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 -0.00000 2.73864 R9 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61497 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 -0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 -0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 -0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 0.00000 0.00000 -0.00000 -0.00000 2.71259 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 -0.00000 0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 -0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92178 A15 1.94445 0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 -0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 0.00000 -0.00000 -0.00000 1.85629 A18 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 -0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87472 0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 -0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 -0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 0.00000 0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A31 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 -0.00000 0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 -0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 -0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18366 -0.00000 0.00000 -0.00000 -0.00000 2.18365 A39 2.08228 0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15879 A42 2.13251 0.00000 0.00000 0.00000 0.00000 2.13251 A43 2.05890 -0.00000 0.00000 0.00000 0.00000 2.05890 A44 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A45 2.00355 -0.00000 0.00000 -0.00000 -0.00000 2.00355 A46 2.07296 -0.00000 0.00000 -0.00000 -0.00000 2.07296 A47 2.20659 0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 A49 2.11199 -0.00000 0.00000 0.00000 0.00000 2.11200 A50 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12442 A51 2.06676 -0.00000 0.00000 0.00000 0.00000 2.06676 A52 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A53 2.09606 0.00000 0.00000 0.00000 0.00000 2.09606 A54 1.92810 0.00000 0.00000 0.00000 0.00000 1.92810 A55 2.14125 -0.00000 0.00000 -0.00000 -0.00000 2.14124 A56 2.21382 -0.00000 0.00000 0.00000 0.00000 2.21383 A57 1.92114 0.00000 0.00000 0.00000 0.00000 1.92114 A58 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A59 2.25062 -0.00000 0.00000 0.00000 0.00000 2.25062 A60 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 A61 2.08445 -0.00000 0.00000 0.00000 0.00000 2.08445 A62 2.13027 0.00000 0.00000 -0.00000 -0.00000 2.13027 A63 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A64 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A65 2.07764 0.00000 0.00000 -0.00000 -0.00000 2.07764 A66 2.00330 -0.00000 0.00000 0.00000 0.00000 2.00330 A67 2.12355 0.00000 0.00000 -0.00000 -0.00000 2.12355 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10143 0.00000 0.00000 0.00000 0.00000 2.10144 A71 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A72 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A75 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A76 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A77 2.09460 -0.00000 0.00000 0.00000 0.00000 2.09460 A78 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A79 2.10003 0.00000 0.00000 0.00000 0.00000 2.10004 A80 2.09408 -0.00000 0.00000 0.00000 0.00000 2.09408 A81 2.09658 -0.00000 0.00000 0.00000 0.00000 2.09658 A82 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09249 A83 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A84 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00688 D2 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D3 -0.00551 -0.00000 0.00000 0.00000 0.00000 -0.00551 D4 3.12242 0.00000 0.00000 0.00001 0.00001 3.12242 D5 -2.83878 0.00000 0.00000 -0.00001 -0.00001 -2.83879 D6 -0.75326 -0.00000 0.00000 -0.00001 -0.00001 -0.75327 D7 1.36095 -0.00000 0.00000 -0.00001 -0.00001 1.36094 D8 3.03682 0.00000 0.00000 -0.00001 -0.00001 3.03681 D9 0.01047 0.00000 0.00000 0.00000 0.00000 0.01048 D10 -1.02959 -0.00000 0.00000 -0.00001 -0.00001 -1.02960 D11 1.05562 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0.00000 0.00000 0.00000 0.00000 3.13876 D30 -0.91473 -0.00000 0.00000 -0.00001 -0.00001 -0.91473 D31 1.25522 0.00000 0.00000 -0.00001 -0.00001 1.25521 D32 -2.98206 -0.00000 0.00000 -0.00001 -0.00001 -2.98207 D33 -2.98532 -0.00000 0.00000 -0.00001 -0.00001 -2.98532 D34 -0.81537 0.00000 0.00000 -0.00001 -0.00001 -0.81538 D35 1.23054 -0.00000 0.00000 -0.00001 -0.00001 1.23053 D36 1.18116 -0.00000 0.00000 -0.00001 -0.00001 1.18116 D37 -2.93208 -0.00000 0.00000 -0.00001 -0.00001 -2.93209 D38 -0.88617 -0.00000 0.00000 -0.00001 -0.00001 -0.88617 D39 1.23296 -0.00000 0.00000 0.00001 0.00001 1.23297 D40 -0.85107 -0.00000 0.00000 0.00001 0.00001 -0.85106 D41 -2.95795 0.00000 0.00000 0.00001 0.00001 -2.95794 D42 -2.99575 -0.00000 0.00000 0.00001 0.00001 -2.99575 D43 1.20340 -0.00000 0.00000 0.00001 0.00001 1.20341 D44 -0.90348 0.00000 0.00000 0.00001 0.00001 -0.90347 D45 -0.88602 -0.00000 0.00000 0.00000 0.00000 -0.88602 D46 -2.97005 -0.00000 0.00000 0.00001 0.00001 -2.97005 D47 1.20625 0.00000 0.00000 0.00001 0.00001 1.20626 D48 -3.06602 -0.00000 0.00000 0.00000 0.00000 -3.06601 D49 0.07039 -0.00000 0.00000 0.00000 0.00000 0.07039 D50 1.15480 -0.00000 0.00000 -0.00000 -0.00000 1.15480 D51 -1.99199 -0.00000 0.00000 0.00000 0.00000 -1.99198 D52 -0.96380 0.00000 0.00000 0.00000 0.00000 -0.96380 D53 2.17260 0.00000 0.00000 0.00001 0.00001 2.17261 D54 1.11837 -0.00000 0.00000 0.00000 0.00000 1.11837 D55 -0.98362 -0.00000 0.00000 -0.00000 -0.00000 -0.98362 D56 -3.07213 -0.00000 0.00000 0.00000 0.00000 -3.07213 D57 -1.07085 0.00000 0.00000 0.00000 0.00000 -1.07085 D58 3.11035 0.00000 0.00000 0.00000 0.00000 3.11035 D59 1.02184 0.00000 0.00000 0.00000 0.00000 1.02184 D60 -3.12354 -0.00000 0.00000 -0.00000 -0.00000 -3.12354 D61 1.05766 -0.00000 0.00000 -0.00000 -0.00000 1.05766 D62 -1.03085 -0.00000 0.00000 -0.00000 -0.00000 -1.03085 D63 1.93032 -0.00000 0.00000 -0.00001 -0.00001 1.93031 D64 -1.21998 -0.00000 0.00000 -0.00001 -0.00001 -1.21999 D65 -2.17245 -0.00000 0.00000 -0.00001 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3.13441 D84 -0.00711 0.00000 0.00000 0.00000 0.00000 -0.00711 D85 0.00341 0.00000 0.00000 -0.00000 -0.00000 0.00341 D86 -3.12311 -0.00000 0.00000 -0.00001 -0.00001 -3.12311 D87 3.13051 0.00000 0.00000 0.00000 0.00000 3.13051 D88 0.00399 -0.00000 0.00000 -0.00000 -0.00000 0.00399 D89 -2.92817 -0.00000 0.00000 -0.00008 -0.00008 -2.92825 D90 0.21512 -0.00000 0.00000 -0.00008 -0.00008 0.21504 D91 0.22844 -0.00000 0.00000 -0.00009 -0.00009 0.22835 D92 -2.91146 -0.00000 0.00000 -0.00009 -0.00009 -2.91154 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00069 0.00000 0.00000 -0.00000 -0.00000 0.00069 D95 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D96 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D97 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13912 0.00000 0.00000 -0.00000 -0.00000 3.13912 D101 -3.13027 -0.00000 0.00000 -0.00001 -0.00001 -3.13028 D102 0.02489 -0.00000 0.00000 -0.00001 -0.00001 0.02488 D103 0.00963 0.00000 0.00000 -0.00000 -0.00000 0.00963 D104 -3.11839 -0.00000 0.00000 -0.00001 -0.00001 -3.11840 D105 3.13232 0.00000 0.00000 0.00001 0.00001 3.13233 D106 -0.00718 -0.00000 0.00000 0.00001 0.00001 -0.00717 D107 -0.00762 0.00000 0.00000 0.00000 0.00000 -0.00762 D108 3.13607 -0.00000 0.00000 0.00000 0.00000 3.13607 D109 -0.00514 -0.00000 0.00000 0.00000 0.00000 -0.00514 D110 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D111 3.12309 -0.00000 0.00000 0.00000 0.00000 3.12309 D112 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D113 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D114 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00087 D117 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13339 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000377 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-4.273182D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758886 -1.708842 2.595369 2 9 0 -3.549912 -0.981894 1.771343 3 9 0 -6.992955 -0.952904 -1.393331 4 8 0 -0.814887 0.231248 -1.270335 5 7 0 -2.111753 2.017694 0.699493 6 7 0 1.553713 -1.055939 0.250850 7 7 0 -1.844015 2.724678 -0.422939 8 7 0 -3.651537 3.571056 0.627046 9 7 0 8.626151 1.001625 -1.667540 10 6 0 -1.512631 -0.224591 -0.138011 11 6 0 -0.879751 -1.584656 0.284823 12 6 0 -1.359993 0.815571 0.999529 13 6 0 -2.998393 -0.432600 -0.467553 14 6 0 -0.817410 -2.562657 -0.892888 15 6 0 0.487353 -1.413720 0.896257 16 6 0 -3.943224 -0.796322 0.490241 17 6 0 -3.470635 -0.255212 -1.767953 18 6 0 2.655990 -0.987349 1.076715 19 6 0 -5.286853 -0.977100 0.213041 20 6 0 -4.810264 -0.426525 -2.099293 21 6 0 -3.195547 2.528476 1.301708 22 6 0 2.413459 -1.305239 2.384419 23 6 0 -5.696565 -0.784503 -1.096986 24 6 0 3.950465 -0.574593 0.500777 25 6 0 -2.794265 3.643736 -0.419999 26 6 0 5.148898 -0.723847 1.209510 27 6 0 3.985193 -0.018327 -0.783592 28 6 0 6.353257 -0.318165 0.657540 29 6 0 5.184414 0.388829 -1.346643 30 6 0 6.374187 0.241608 -0.625205 31 6 0 7.619638 0.661741 -1.202126 32 1 0 -1.533288 -2.001966 1.055944 33 1 0 -0.304811 1.077929 1.097379 34 1 0 -1.724122 0.427671 1.949787 35 1 0 -0.155884 -2.176979 -1.669267 36 1 0 -1.812386 -2.713173 -1.318457 37 1 0 -0.436353 -3.529140 -0.554840 38 1 0 -1.006739 1.179381 -1.369324 39 1 0 -2.756393 0.018104 -2.534803 40 1 0 -5.984391 -1.255992 0.992331 41 1 0 -5.164668 -0.286423 -3.113134 42 1 0 -3.603768 2.118301 2.213992 43 1 0 3.097931 -1.312000 3.219594 44 1 0 -2.863501 4.390536 -1.197584 45 1 0 5.150312 -1.171700 2.197081 46 1 0 3.058092 0.092076 -1.333438 47 1 0 7.277057 -0.438375 1.211790 48 1 0 5.203498 0.821292 -2.340546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446708 0.000000 3 F 8.750554 4.676596 0.000000 4 O 4.602649 4.266600 6.291730 0.000000 5 N 5.071684 3.494952 6.085269 2.958627 0.000000 6 N 2.560236 5.325820 8.703991 3.095337 4.804595 7 N 5.961659 4.632886 6.401395 2.827433 1.353280 8 N 7.155659 4.695647 5.976053 4.775035 2.188406 9 N 9.349486 12.806903 15.743310 9.480740 11.042546 10 C 3.851513 2.893035 5.669234 1.405985 2.467428 11 C 2.835344 3.114936 6.370759 2.391700 3.829713 12 C 3.661832 2.936379 6.370521 2.406420 1.449228 13 C 5.012727 2.370348 4.133316 2.419267 2.855182 14 C 3.921944 4.130799 6.401492 2.819286 5.019025 15 C 1.745798 4.153523 7.836425 3.015935 4.309138 16 C 5.232025 1.352905 3.587927 3.733902 3.364039 17 C 6.248238 3.613996 3.610243 2.745408 3.619524 18 C 2.534930 6.244658 9.960143 4.363554 5.648358 19 C 6.539258 2.333515 2.343459 4.864051 4.391661 20 C 7.395919 4.108375 2.353634 4.133144 4.592317 21 C 5.938515 3.559330 5.814082 4.190490 1.340959 22 C 1.716103 6.003516 10.142789 5.112752 5.861604 23 C 7.494047 3.588091 1.340450 4.989247 4.891883 24 C 3.982464 7.618129 11.112570 5.147310 6.596206 25 C 7.097000 5.173918 6.301228 4.035602 2.088803 26 C 4.707763 8.720753 12.419816 6.529055 7.777738 27 C 4.968329 8.014610 11.034716 4.831146 6.596793 28 C 6.081625 9.987685 13.517778 7.443174 8.781480 29 C 6.286890 9.374922 12.251152 6.001855 7.750737 30 C 6.760766 10.282418 13.442371 7.217969 8.770432 31 C 8.192103 11.674840 14.702772 8.445779 10.007734 32 H 2.776655 2.370467 6.075149 3.303773 4.076683 33 H 3.337892 3.902278 7.420187 2.565758 2.075213 34 H 3.338681 2.313487 6.390854 3.351786 2.059530 35 H 4.386693 4.978498 6.951262 2.528436 5.199205 36 H 4.789380 3.945021 5.471969 3.109170 5.151975 37 H 3.829608 4.646917 7.094300 3.846523 5.928548 38 H 5.213258 4.582862 6.354682 0.972400 2.490749 39 H 6.454316 4.491387 4.493803 2.326748 3.856759 40 H 6.945976 2.570735 2.607767 5.835693 5.079380 41 H 8.348579 5.191265 2.597028 4.752314 5.400497 42 H 5.815946 3.132100 5.825089 4.845551 2.128365 43 H 2.453217 6.811771 11.101081 6.152334 6.676719 44 H 8.044290 6.176462 6.755964 4.637002 3.129602 45 H 4.442047 8.712702 12.664827 7.040939 8.071715 46 H 4.895425 7.379620 10.105400 3.875992 5.879466 47 H 6.783431 10.855034 14.514980 8.490518 9.718255 48 H 7.107701 9.837748 12.361166 6.141209 8.011623 6 7 8 9 10 6 N 0.000000 7 N 5.127534 0.000000 8 N 6.974613 2.255208 0.000000 9 N 7.611384 10.683740 12.751812 0.000000 10 C 3.200752 2.981474 4.423480 10.326566 0.000000 11 C 2.490470 4.472258 5.863556 10.043044 1.558557 12 C 3.542986 2.429482 3.603140 10.337840 1.548946 13 C 4.650411 3.361991 4.201667 11.773996 1.536019 14 C 3.033242 5.406540 6.925670 10.123489 2.553375 15 C 1.296797 4.929695 6.484665 8.868313 2.546305 16 C 5.508268 4.199764 4.379246 12.879356 2.574754 17 C 5.473646 3.651671 4.517641 12.162317 2.547829 18 C 1.379048 6.023134 7.795265 6.865113 4.408487 19 C 6.841125 5.095171 4.850916 14.178280 3.864487 20 C 6.813188 4.641000 4.975564 13.518997 3.842108 21 C 6.042168 2.199896 1.322903 12.284146 3.533323 22 C 2.313749 6.499814 7.978145 7.767724 4.790056 23 C 7.379489 5.254601 5.111294 14.444929 4.328792 24 C 2.457353 6.731600 8.659838 5.389629 5.511440 25 C 6.437537 1.321988 1.355175 11.788257 4.084857 26 C 3.735596 7.966055 9.809848 4.831765 6.814766 27 C 2.838804 6.452427 8.555304 4.833234 5.539440 28 C 4.872918 8.810311 10.734192 3.509115 7.906570 29 C 4.221531 7.463795 9.596669 3.510562 6.832824 30 C 5.068340 8.587513 10.638068 2.595271 7.915592 31 C 6.469699 9.717179 11.783436 1.159827 9.236680 32 H 3.327570 4.962339 5.977417 10.938607 2.141265 33 H 2.953661 2.718878 4.199699 9.349475 2.163695 34 H 3.978905 3.304610 3.917326 10.979190 2.197515 35 H 2.804692 5.331919 7.108626 9.339575 2.827955 36 H 4.066912 5.511187 6.830740 11.085335 2.770623 37 H 3.275091 6.411642 7.883340 10.192885 3.500309 38 H 3.765306 1.996151 4.086632 9.639144 1.934734 39 H 5.243132 3.552175 4.839632 11.457825 2.711173 40 H 7.577125 5.915357 5.373643 15.021308 4.726320 41 H 7.552825 5.227869 5.581994 13.926072 4.710897 42 H 6.366265 3.227666 2.152017 12.879603 3.923508 43 H 3.356132 7.347492 8.724727 7.732926 5.806311 44 H 7.160574 2.101073 2.149842 11.988231 4.924119 45 H 4.091056 8.424183 10.120834 5.633834 7.123515 46 H 2.468008 5.638285 7.808068 5.651741 4.735065 47 H 5.836220 9.791384 11.655541 3.490586 8.895296 48 H 4.853891 7.547683 9.735473 3.492851 7.145027 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526252 2.528758 0.000000 14 C 1.532114 3.909995 3.078106 0.000000 15 C 1.507329 2.897083 3.869496 2.494694 0.000000 16 C 3.169942 3.087176 1.393689 3.847557 4.491774 17 C 3.562863 3.641476 1.394819 3.623485 4.909768 18 C 3.672238 4.402794 5.887661 4.292486 2.217509 19 C 4.449363 4.387763 2.448824 4.869599 5.830855 20 C 4.740697 4.801028 2.438337 4.686294 6.165437 21 C 4.828542 2.528757 3.455014 6.032530 5.410088 22 C 3.915560 4.544744 6.179271 4.770782 2.436449 23 C 5.074578 5.075576 2.792875 5.197080 6.527616 24 C 4.939418 5.512012 7.017440 5.350452 3.585204 25 C 5.612327 3.474293 4.081721 6.530765 6.170851 26 C 6.159598 6.691753 8.323204 6.587726 4.722717 27 C 5.221358 5.696133 7.002998 5.436043 4.123579 28 C 7.352504 7.803624 9.419782 7.672029 5.972107 29 C 6.582584 6.965335 8.270785 6.703660 5.508372 30 C 7.535449 7.923808 9.398120 7.723640 6.301569 31 C 8.916105 9.246876 10.699522 9.037486 7.718824 32 H 1.093566 2.823425 2.632582 2.150536 2.110574 33 H 2.842563 1.091703 3.462094 4.180644 2.622268 34 H 2.744909 1.089057 2.864850 4.224332 3.064517 35 H 2.166402 4.186611 3.544973 1.090471 2.752858 36 H 2.171144 4.246146 2.707705 1.092585 3.447077 37 H 2.163944 4.705921 4.019979 1.092507 2.726520 38 H 3.223698 2.422522 2.716313 3.776993 3.753577 39 H 3.747121 3.882961 2.129606 3.621583 4.933982 40 H 5.163908 5.067197 3.424240 5.653239 6.474378 41 H 5.620679 5.709986 3.422457 5.386036 7.020780 42 H 4.985365 2.864708 3.750234 6.271193 5.563171 43 H 4.950674 5.415564 7.178688 5.814340 3.496193 44 H 6.468053 4.457378 4.879936 7.254393 7.021522 45 H 6.339473 6.911400 8.605111 6.862680 4.847051 46 H 4.575675 5.048332 6.140526 4.718178 3.721245 47 H 8.288953 8.730182 10.411777 8.629174 6.866655 48 H 7.048905 7.364479 8.505960 7.056781 6.141188 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627975 6.794387 0.000000 19 C 1.383785 2.782824 7.989668 0.000000 20 C 2.755757 1.390590 8.133050 2.424285 0.000000 21 C 3.503110 4.153001 6.830236 4.224668 4.786037 22 C 6.652392 7.277865 1.367467 8.007332 8.547397 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896810 7.766716 1.475716 9.250560 9.139621 25 C 4.675763 4.180461 7.307008 5.288276 4.842655 26 C 9.120816 9.131334 2.510311 10.486276 10.498642 27 C 8.067697 7.524258 2.483250 9.374613 8.902684 28 C 10.308935 10.119083 3.780648 11.667216 11.499395 29 C 9.385760 8.689198 3.762905 10.674541 10.056087 30 C 10.429308 9.923367 4.269878 11.754478 11.300942 31 C 11.776664 11.142491 5.705297 13.086864 12.509664 32 H 2.753431 3.844328 4.310444 3.981217 4.814157 33 H 4.137569 4.473235 3.610006 5.461313 5.725487 34 H 2.924524 4.163920 4.685073 4.205082 5.162264 35 H 4.573142 3.832819 4.106369 5.595502 4.991219 36 H 3.389126 2.998901 5.355530 4.175088 3.850420 37 H 4.567125 4.625702 4.322644 5.534429 5.580561 38 H 3.998040 2.878844 4.908503 5.047144 4.192683 39 H 3.350037 1.083006 6.583911 3.865787 2.146102 40 H 2.151687 3.865191 8.644968 1.082420 3.409505 41 H 3.838781 2.163384 8.899933 3.399325 1.083100 42 H 3.403172 4.637583 7.079762 4.051924 5.151330 43 H 7.569224 8.314956 2.211932 8.913817 9.571530 44 H 5.560400 4.719841 8.034852 6.055907 5.273238 45 H 9.259946 9.533214 2.740593 10.625850 10.873233 46 H 7.289272 6.552380 2.671270 8.554113 7.922532 47 H 11.249154 11.154609 4.655522 12.615053 12.532628 48 H 9.710435 8.759412 4.630189 10.945432 10.094092 21 22 23 24 25 21 C 0.000000 22 C 6.879722 0.000000 23 C 4.794231 8.841032 0.000000 24 C 7.831731 2.538570 9.780701 0.000000 25 C 2.090241 7.712166 5.337692 8.008340 0.000000 26 C 8.956331 3.033324 11.088177 1.400293 9.210044 27 C 7.899222 3.763348 9.717082 1.400087 7.713881 28 C 9.984887 4.413438 12.185813 2.421515 10.026709 29 C 9.045197 4.946603 10.946906 2.421523 8.666741 30 C 10.026094 5.209408 12.123470 2.794360 9.781466 31 C 11.257091 6.620922 13.394922 4.229802 10.860635 32 H 4.832019 4.222214 4.842541 5.693607 5.970127 33 H 3.240708 3.837311 6.111865 4.603710 3.883707 34 H 2.645464 4.506824 5.150970 5.941810 4.135718 35 H 6.340942 4.877891 5.741572 4.913129 6.511716 36 H 6.021070 5.792352 4.342311 6.410429 6.494737 37 H 6.910473 4.659013 5.957918 5.393315 7.551694 38 H 3.707472 5.653466 5.091706 5.581002 3.188967 39 H 4.605827 7.257917 3.369882 7.385661 4.197503 40 H 4.711217 8.512592 2.161109 9.970321 6.014891 41 H 5.593918 9.417488 2.143794 9.809640 5.321460 42 H 1.080347 6.925078 4.875310 8.200807 3.149627 43 H 7.618097 1.079845 9.810927 2.943220 8.516098 44 H 3.134324 8.550960 5.900626 8.600411 1.080344 45 H 9.173132 2.746505 11.342642 2.161854 9.651623 46 H 7.210273 4.023743 8.801609 2.145955 6.906428 47 H 10.885115 5.077509 13.182000 3.404454 10.988989 48 H 9.312596 5.884874 11.087668 3.404659 8.695912 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721135 2.454036 2.454726 1.435443 32 H 6.805056 6.145922 8.074126 7.524350 8.389758 33 H 5.744729 4.810818 6.817068 6.048115 6.948075 34 H 7.008025 6.345594 8.214026 7.654791 8.499871 35 H 6.208032 4.753180 7.158082 5.933485 7.041410 36 H 7.668606 6.415623 8.736038 7.653655 8.731054 37 H 6.494430 5.650505 7.607826 6.897133 7.785046 38 H 6.940067 5.166912 7.779483 6.241464 7.477379 39 H 8.778610 6.965418 9.658667 8.037759 9.330809 40 H 11.148115 10.201879 12.377769 11.529026 12.553632 41 H 11.191346 9.445560 12.119471 10.520454 11.815827 42 H 9.257211 8.434633 10.368282 9.638534 10.542419 43 H 2.931353 4.299573 4.260161 5.300636 5.284886 44 H 9.805588 8.155616 10.514845 8.989150 10.142785 45 H 1.084376 3.401791 2.132085 3.872259 3.385351 46 H 3.391723 1.083529 3.871744 2.146970 3.394177 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796442 0.000000 33 H 8.261830 3.316116 0.000000 34 H 9.863832 2.595863 1.778729 0.000000 35 H 8.290675 3.058537 4.274452 4.726639 0.000000 36 H 10.018316 2.494293 4.741467 4.533664 1.776111 37 H 9.103924 2.475915 4.896143 4.856733 1.774528 38 H 8.643511 4.034866 2.566636 3.477959 3.475496 39 H 10.481045 4.297689 4.508461 4.620051 3.511437 40 H 13.912690 4.513628 6.141323 4.679886 6.473316 41 H 12.961074 5.788888 6.573285 6.162828 5.544986 42 H 11.821856 4.754426 3.634875 2.541871 6.739217 43 H 6.625186 5.158064 4.668427 5.281199 5.936031 44 H 11.126551 6.907383 4.773585 5.187333 7.119405 45 H 4.584068 6.830962 6.002378 7.062364 6.641908 46 H 4.598854 5.583452 4.264962 5.810487 3.948548 47 H 2.674809 8.949374 7.732852 9.072811 8.159157 48 H 2.675666 8.055508 6.498204 8.158051 6.177638 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975378 4.812369 0.000000 39 H 3.135366 4.678224 2.401706 0.000000 40 H 4.986857 6.192065 6.023742 4.948128 0.000000 41 H 4.510851 6.278300 4.741078 2.495394 4.297308 42 H 6.247431 7.042197 4.523968 5.261171 4.306469 43 H 6.831429 5.626119 6.641797 8.315971 9.351600 44 H 7.182070 8.308155 3.713297 4.573596 6.813146 45 H 7.950743 6.658934 7.493737 9.290981 11.200006 46 H 5.620606 5.092206 4.207894 5.937759 9.433610 47 H 9.705403 8.495322 8.826130 10.719863 13.288441 48 H 7.922104 7.343222 6.295915 8.002669 11.857151 41 42 43 44 45 41 H 0.000000 42 H 6.049576 0.000000 43 H 10.460678 7.595458 0.000000 44 H 5.553255 4.165320 9.357834 0.000000 45 H 11.635330 9.351915 2.297277 10.328766 0.000000 46 H 8.421660 7.814745 4.764779 7.318503 4.294074 47 H 13.172873 11.222004 4.718007 11.487140 2.455934 48 H 10.455753 9.999699 6.316605 8.895073 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301802 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833381 0.0627948 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6009109873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5587720318 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 4.56D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1295 818. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000158 -0.000002814 -0.000002240 2 9 0.000000157 -0.000001899 -0.000000266 3 9 -0.000000837 0.000001521 -0.000000016 4 8 -0.000000219 0.000001372 0.000000385 5 7 -0.000001018 -0.000000459 0.000002729 6 7 -0.000000213 -0.000000570 -0.000000779 7 7 0.000000061 0.000000296 0.000002899 8 7 0.000000715 -0.000000934 0.000004347 9 7 -0.000000833 0.000001555 0.000000028 10 6 -0.000000040 -0.000000096 0.000000529 11 6 0.000000217 -0.000000125 -0.000001565 12 6 0.000000424 -0.000001248 0.000000643 13 6 -0.000000361 0.000000511 -0.000000084 14 6 -0.000000285 0.000001062 -0.000002576 15 6 0.000000303 -0.000000787 -0.000001426 16 6 0.000000791 -0.000000411 -0.000000002 17 6 -0.000000126 0.000002118 0.000000481 18 6 0.000000234 -0.000001075 -0.000001348 19 6 -0.000000861 -0.000000157 -0.000000748 20 6 -0.000000539 0.000002158 0.000000341 21 6 0.000000764 -0.000001709 0.000003466 22 6 0.000000531 -0.000002584 -0.000001598 23 6 0.000000848 0.000001245 0.000000704 24 6 0.000000264 -0.000000819 -0.000001244 25 6 -0.000000077 0.000000543 0.000004739 26 6 0.000000195 -0.000001152 -0.000001845 27 6 -0.000000193 0.000000830 -0.000000435 28 6 -0.000000375 -0.000000781 -0.000001617 29 6 0.000000106 0.000001233 0.000000146 30 6 -0.000000205 0.000000584 -0.000000594 31 6 0.000000622 0.000001367 -0.000000647 32 1 0.000000335 -0.000001463 -0.000001708 33 1 0.000000256 -0.000001077 0.000001402 34 1 0.000000122 -0.000002061 0.000000774 35 1 -0.000000330 0.000001733 -0.000002129 36 1 -0.000000327 0.000001389 -0.000002603 37 1 -0.000000071 0.000000522 -0.000003743 38 1 0.000000038 0.000001657 0.000001565 39 1 -0.000000444 0.000002655 0.000000574 40 1 0.000000324 -0.000001040 -0.000000239 41 1 -0.000000482 0.000003390 0.000000662 42 1 0.000000093 -0.000002186 0.000003010 43 1 0.000000565 -0.000003490 -0.000001845 44 1 -0.000000232 0.000001303 0.000005273 45 1 0.000000323 -0.000002604 -0.000001766 46 1 -0.000000262 0.000001410 -0.000000322 47 1 0.000000243 -0.000001434 -0.000001478 48 1 -0.000000359 0.000002521 0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005273 RMS 0.000001475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000637 RMS 0.000000167 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 88 DE= 1.19D-10 DEPred=-4.27D-11 R=-2.79D+00 Trust test=-2.79D+00 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00152 0.00292 0.00329 0.00447 0.00605 Eigenvalues --- 0.00884 0.01048 0.01173 0.01482 0.01530 Eigenvalues --- 0.01783 0.01878 0.01964 0.02093 0.02101 Eigenvalues --- 0.02152 0.02162 0.02173 0.02196 0.02210 Eigenvalues --- 0.02212 0.02218 0.02223 0.02250 0.02265 Eigenvalues --- 0.02274 0.02284 0.02305 0.02323 0.02471 Eigenvalues --- 0.02516 0.02742 0.02814 0.03032 0.03910 Eigenvalues --- 0.04968 0.05198 0.05345 0.05527 0.05620 Eigenvalues --- 0.05694 0.05948 0.06375 0.06468 0.07027 Eigenvalues --- 0.07883 0.08258 0.08365 0.09326 0.12416 Eigenvalues --- 0.14402 0.14872 0.15231 0.15931 0.15993 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16017 Eigenvalues --- 0.16026 0.16100 0.16140 0.16322 0.17147 Eigenvalues --- 0.17608 0.19601 0.20356 0.21975 0.22103 Eigenvalues --- 0.22757 0.23158 0.23287 0.24044 0.24098 Eigenvalues --- 0.24235 0.24702 0.24865 0.24995 0.25134 Eigenvalues --- 0.25459 0.25903 0.26043 0.26548 0.27479 Eigenvalues --- 0.28567 0.29209 0.29872 0.31081 0.32132 Eigenvalues --- 0.32725 0.32876 0.33134 0.34513 0.34553 Eigenvalues --- 0.34640 0.34701 0.34885 0.35052 0.35145 Eigenvalues --- 0.35478 0.35489 0.35518 0.35631 0.35652 Eigenvalues --- 0.35724 0.35784 0.35997 0.36055 0.36213 Eigenvalues --- 0.36304 0.40187 0.42036 0.42236 0.42603 Eigenvalues --- 0.43203 0.43549 0.44661 0.45946 0.46318 Eigenvalues --- 0.46741 0.47154 0.47557 0.47860 0.47885 Eigenvalues --- 0.48390 0.48766 0.49593 0.50212 0.52079 Eigenvalues --- 0.52350 0.53532 0.55045 0.56477 0.60957 Eigenvalues --- 0.64446 0.66011 1.28261 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-3.22808709D-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: 0.47999 0.52001 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24296 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 -0.00000 0.00000 2.55733 R8 2.73864 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 -0.00000 0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 -0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 0.00000 -0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 -0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61497 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 -0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 -0.00000 0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 -0.00000 -0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71259 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 0.00000 0.00000 1.87569 A3 2.09721 -0.00000 -0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 0.00000 -0.00000 0.00000 0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 -0.00000 -0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 0.00000 -0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92178 -0.00000 -0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 -0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 0.00000 0.00000 -0.00000 0.00000 1.95992 A17 1.85629 0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 -0.00000 -0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 -0.00000 -0.00000 -0.00000 1.87472 A21 1.93250 -0.00000 -0.00000 0.00000 0.00000 1.93250 A22 1.89715 0.00000 0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 -0.00000 -0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A25 1.94837 0.00000 -0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 -0.00000 0.00000 0.00000 0.00000 1.90769 A27 2.14558 -0.00000 -0.00000 0.00000 -0.00000 2.14558 A28 2.10632 0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 0.00000 0.00000 0.00000 0.00000 2.03128 A30 1.92431 -0.00000 -0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 0.00000 -0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 0.00000 -0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 -0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 -0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 -0.00000 -0.00000 -0.00000 -0.00000 2.11377 A38 2.18365 0.00000 0.00000 0.00000 0.00000 2.18366 A39 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A40 2.04210 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 A41 2.15879 -0.00000 -0.00000 -0.00000 -0.00000 2.15878 A42 2.13251 -0.00000 -0.00000 -0.00000 -0.00000 2.13251 A43 2.05890 0.00000 -0.00000 -0.00000 -0.00000 2.05890 A44 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A45 2.00355 -0.00000 0.00000 -0.00000 0.00000 2.00355 A46 2.07296 0.00000 0.00000 -0.00000 0.00000 2.07296 A47 2.20659 -0.00000 -0.00000 0.00000 -0.00000 2.20659 A48 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 A49 2.11200 -0.00000 -0.00000 -0.00000 -0.00000 2.11199 A50 2.12442 0.00000 0.00000 0.00000 0.00000 2.12443 A51 2.06676 0.00000 -0.00000 -0.00000 -0.00000 2.06676 A52 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A53 2.09606 -0.00000 -0.00000 -0.00000 -0.00000 2.09606 A54 1.92810 -0.00000 -0.00000 -0.00000 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2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.09931 0.00000 0.00000 -0.00000 0.00000 2.09931 A75 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A76 2.09973 -0.00000 -0.00000 -0.00000 -0.00000 2.09973 A77 2.09460 -0.00000 -0.00000 -0.00000 -0.00000 2.09460 A78 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A79 2.10004 -0.00000 -0.00000 -0.00000 -0.00000 2.10003 A80 2.09408 -0.00000 -0.00000 -0.00000 -0.00000 2.09408 A81 2.09658 -0.00000 -0.00000 -0.00000 -0.00000 2.09658 A82 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A83 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D1 0.00688 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14068 -0.00000 -0.00000 0.00000 -0.00000 3.14068 D3 -0.00551 0.00000 -0.00000 0.00000 0.00000 -0.00551 D4 3.12242 0.00000 -0.00000 0.00000 -0.00000 3.12242 D5 -2.83879 0.00000 0.00001 0.00001 0.00001 -2.83877 D6 -0.75327 0.00000 0.00001 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-6.856585D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758883 -1.708855 2.595367 2 9 0 -3.549905 -0.981903 1.771350 3 9 0 -6.992970 -0.952898 -1.393302 4 8 0 -0.814894 0.231222 -1.270350 5 7 0 -2.111744 2.017690 0.699463 6 7 0 1.553710 -1.055945 0.250849 7 7 0 -1.844003 2.724658 -0.422979 8 7 0 -3.651486 3.571093 0.627026 9 7 0 8.626141 1.001672 -1.667516 10 6 0 -1.512634 -0.224607 -0.138018 11 6 0 -0.879753 -1.584669 0.284821 12 6 0 -1.359992 0.815564 0.999511 13 6 0 -2.998399 -0.432614 -0.467551 14 6 0 -0.817415 -2.562674 -0.892887 15 6 0 0.487351 -1.413730 0.896255 16 6 0 -3.943224 -0.796330 0.490250 17 6 0 -3.470649 -0.255225 -1.767949 18 6 0 2.655986 -0.987354 1.076715 19 6 0 -5.286857 -0.977101 0.213059 20 6 0 -4.810281 -0.426533 -2.099278 21 6 0 -3.195513 2.528506 1.301692 22 6 0 2.413456 -1.305248 2.384419 23 6 0 -5.696576 -0.784504 -1.096965 24 6 0 3.950461 -0.574593 0.500780 25 6 0 -2.794228 3.643741 -0.420032 26 6 0 5.148898 -0.723886 1.209496 27 6 0 3.985183 -0.018276 -0.783568 28 6 0 6.353256 -0.318194 0.657532 29 6 0 5.184404 0.388890 -1.346612 30 6 0 6.374181 0.241631 -0.625190 31 6 0 7.619631 0.661776 -1.202105 32 1 0 -1.533288 -2.001979 1.055946 33 1 0 -0.304810 1.077918 1.097365 34 1 0 -1.724129 0.427674 1.949770 35 1 0 -0.155891 -2.176999 -1.669268 36 1 0 -1.812393 -2.713191 -1.318453 37 1 0 -0.436357 -3.529157 -0.554837 38 1 0 -1.006734 1.179357 -1.369339 39 1 0 -2.756410 0.018087 -2.534803 40 1 0 -5.984389 -1.255989 0.992356 41 1 0 -5.164691 -0.286429 -3.113117 42 1 0 -3.603734 2.118353 2.213985 43 1 0 3.097929 -1.312006 3.219593 44 1 0 -2.863458 4.390535 -1.197623 45 1 0 5.150315 -1.171781 2.197048 46 1 0 3.058079 0.092157 -1.333402 47 1 0 7.277060 -0.438435 1.211770 48 1 0 5.203483 0.821394 -2.340497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446698 0.000000 3 F 8.750552 4.676596 0.000000 4 O 4.602655 4.266602 6.291731 0.000000 5 N 5.071694 3.494968 6.085262 2.958623 0.000000 6 N 2.560235 5.325814 8.703998 3.095340 4.804585 7 N 5.961666 4.632901 6.401390 2.827424 1.353280 8 N 7.155667 4.695696 5.976097 4.775042 2.188404 9 N 9.349485 12.806892 15.743321 9.480743 11.042512 10 C 3.851516 2.893036 5.669235 1.405986 2.467428 11 C 2.835343 3.114933 6.370765 2.391699 3.829716 12 C 3.661841 2.936382 6.370514 2.406420 1.449229 13 C 5.012726 2.370349 4.133316 2.419268 2.855182 14 C 3.921943 4.130798 6.401505 2.819279 5.019023 15 C 1.745798 4.153517 7.836429 3.015938 4.309137 16 C 5.232019 1.352905 3.587928 3.733902 3.364045 17 C 6.248240 3.613997 3.610243 2.745408 3.619514 18 C 2.534930 6.244649 9.960147 4.363559 5.648351 19 C 6.539253 2.333515 2.343459 4.864052 4.391663 20 C 7.395920 4.108375 2.353634 4.133144 4.592307 21 C 5.938524 3.559374 5.814107 4.190496 1.340958 22 C 1.716103 6.003507 10.142789 5.112760 5.861607 23 C 7.494044 3.588090 1.340451 4.989247 4.891877 24 C 3.982463 7.618120 11.112575 5.147314 6.596191 25 C 7.097007 5.173952 6.301252 4.035603 2.088803 26 C 4.707763 8.720747 12.419821 6.529064 7.777744 27 C 4.968327 8.014596 11.034724 4.831144 6.596747 28 C 6.081624 9.987678 13.517785 7.443182 8.781477 29 C 6.286888 9.374909 12.251163 6.001853 7.750689 30 C 6.760765 10.282408 13.442381 7.217973 8.770406 31 C 8.192103 11.674830 14.702783 8.445783 10.007703 32 H 2.776650 2.370465 6.075155 3.303774 4.076693 33 H 3.337896 3.902277 7.420183 2.565765 2.075213 34 H 3.338698 2.313482 6.390836 3.351786 2.059529 35 H 4.386693 4.978497 6.951275 2.528428 5.199198 36 H 4.789377 3.945021 5.471984 3.109161 5.151974 37 H 3.829606 4.646917 7.094315 3.846517 5.928549 38 H 5.213258 4.582870 6.354692 0.972400 2.490742 39 H 6.454320 4.491387 4.493804 2.326747 3.856745 40 H 6.945967 2.570733 2.607769 5.835693 5.079384 41 H 8.348581 5.191265 2.597027 4.752314 5.400483 42 H 5.815961 3.132157 5.825119 4.845563 2.128366 43 H 2.453219 6.811760 11.101081 6.152343 6.676722 44 H 8.044295 6.176496 6.755992 4.637003 3.129602 45 H 4.442047 8.712699 12.664829 7.040951 8.071740 46 H 4.895423 7.379603 10.105409 3.875981 5.879395 47 H 6.783431 10.855029 14.514986 8.490528 9.718263 48 H 7.107698 9.837732 12.361179 6.141203 8.011556 6 7 8 9 10 6 N 0.000000 7 N 5.127519 0.000000 8 N 6.974600 2.255207 0.000000 9 N 7.611386 10.683701 12.751744 0.000000 10 C 3.200751 2.981471 4.423496 10.326562 0.000000 11 C 2.490471 4.472255 5.863573 10.043047 1.558558 12 C 3.542980 2.429482 3.603141 10.337820 1.548945 13 C 4.650412 3.361991 4.201701 11.773998 1.536020 14 C 3.033249 5.406530 6.925690 10.123506 2.553373 15 C 1.296796 4.929690 6.484668 8.868314 2.546306 16 C 5.508266 4.199771 4.379293 12.879352 2.574754 17 C 5.473653 3.651660 4.517667 12.162327 2.547829 18 C 1.379048 6.023124 7.795246 6.865113 4.408487 19 C 6.841126 5.095175 4.850967 14.178280 3.864487 20 C 6.813196 4.640990 4.975596 13.519010 3.842108 21 C 6.042159 2.199896 1.322903 12.284092 3.533338 22 C 2.313749 6.499814 7.978136 7.767722 4.790058 23 C 7.379494 5.254597 5.111337 14.444936 4.328791 24 C 2.457353 6.731582 8.659806 5.389629 5.511439 25 C 6.437523 1.321988 1.355175 11.788197 4.084866 26 C 3.735592 7.966059 9.809835 4.831766 6.814770 27 C 2.838810 6.452374 8.555236 4.833234 5.539432 28 C 4.872916 8.810307 10.734167 3.509116 7.906572 29 C 4.221536 7.463739 9.596593 3.510561 6.832817 30 C 5.068342 8.587483 10.638015 2.595271 7.915590 31 C 6.469702 9.717144 11.783375 1.159827 9.236678 32 H 3.327569 4.962344 5.977447 10.938608 2.141268 33 H 2.953651 2.718881 4.199688 9.349452 2.163696 34 H 3.978905 3.304609 3.917325 10.979177 2.197512 35 H 2.804700 5.331903 7.108636 9.339595 2.827952 36 H 4.066918 5.511177 6.830767 11.085353 2.770620 37 H 3.275099 6.411634 7.883362 10.192906 3.500308 38 H 3.765297 1.996139 4.086635 9.639127 1.934736 39 H 5.243141 3.552155 4.839646 11.457840 2.711172 40 H 7.577123 5.915363 5.373698 15.021303 4.726319 41 H 7.552836 5.227854 5.582019 13.926091 4.710898 42 H 6.366263 3.227668 2.152016 12.879552 3.923529 43 H 3.356132 7.347495 8.724715 7.732921 5.806314 44 H 7.160558 2.101074 2.149841 11.988165 4.924127 45 H 4.091049 8.424207 10.120846 5.633837 7.123522 46 H 2.468019 5.638203 7.807979 5.651740 4.735050 47 H 5.836216 9.791391 11.655528 3.490589 8.895300 48 H 4.853897 7.547605 9.735374 3.492849 7.145016 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526254 2.528754 0.000000 14 C 1.532115 3.909994 3.078109 0.000000 15 C 1.507329 2.897084 3.869497 2.494697 0.000000 16 C 3.169942 3.087173 1.393689 3.847560 4.491772 17 C 3.562868 3.641468 1.394819 3.623493 4.909773 18 C 3.672238 4.402790 5.887662 4.292491 2.217509 19 C 4.449366 4.387758 2.448824 4.869607 5.830855 20 C 4.740703 4.801020 2.438337 4.686305 6.165442 21 C 4.828559 2.528758 3.455041 6.032548 5.410092 22 C 3.915560 4.544748 6.179272 4.770784 2.436449 23 C 5.074582 5.075568 2.792875 5.197090 6.527618 24 C 4.939419 5.512004 7.017441 5.350460 3.585204 25 C 5.612336 3.474294 4.081742 6.530771 6.170850 26 C 6.159594 6.691760 8.323207 6.587720 4.722714 27 C 5.221365 5.696101 7.002997 5.436071 4.123582 28 C 7.352502 7.803625 9.419785 7.672028 5.972105 29 C 6.582591 6.965304 8.270784 6.703687 5.508375 30 C 7.535453 7.923793 9.398122 7.723654 6.301570 31 C 8.916109 9.246859 10.699524 9.037502 7.718825 32 H 1.093566 2.823432 2.632584 2.150535 2.110573 33 H 2.842561 1.091703 3.462093 4.180642 2.622265 34 H 2.744914 1.089057 2.864838 4.224335 3.064524 35 H 2.166401 4.186607 3.544976 1.090471 2.752861 36 H 2.171144 4.246144 2.707707 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726524 38 H 3.223696 2.422517 2.716321 3.776989 3.753573 39 H 3.747126 3.882953 2.129605 3.621590 4.933988 40 H 5.163908 5.067192 3.424239 5.653246 6.474375 41 H 5.620686 5.709976 3.422457 5.386049 7.020787 42 H 4.985391 2.864713 3.750266 6.271223 5.563183 43 H 4.950675 5.415569 7.178689 5.814342 3.496193 44 H 6.468060 4.457379 4.879957 7.254397 7.021520 45 H 6.339465 6.911421 8.605115 6.862659 4.847045 46 H 4.575687 5.048282 6.140521 4.718223 3.721251 47 H 8.288949 8.730191 10.411782 8.629165 6.866652 48 H 7.048914 7.364434 8.505958 7.056820 6.141192 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627972 6.794393 0.000000 19 C 1.383786 2.782825 7.989666 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503148 4.153017 6.830222 4.224704 4.786056 22 C 6.652387 7.277870 1.367467 8.007329 8.547401 23 C 2.365087 2.384347 8.633153 1.386047 1.385025 24 C 7.896806 7.766723 1.475716 9.250559 9.139629 25 C 4.675793 4.180473 7.306992 5.288307 4.842671 26 C 9.120814 9.131342 2.510310 10.486276 10.498650 27 C 8.067690 7.524266 2.483250 9.374612 8.902694 28 C 10.308933 10.119092 3.780647 11.667217 11.499404 29 C 9.385755 8.689208 3.762905 10.674540 10.056100 30 C 10.429305 9.923378 4.269877 11.754479 11.300954 31 C 11.776661 11.142503 5.705297 13.086865 12.509678 32 H 2.753433 3.844333 4.310442 3.981220 4.814162 33 H 4.137566 4.473234 3.609998 5.461309 5.725484 34 H 2.924511 4.163906 4.685077 4.205067 5.162247 35 H 4.573145 3.832828 4.106377 5.595509 4.991231 36 H 3.389131 2.998909 5.355535 4.175098 3.850432 37 H 4.567129 4.625710 4.322651 5.534438 5.580572 38 H 3.998048 2.878852 4.908497 5.047153 4.192692 39 H 3.350037 1.083006 6.583920 3.865787 2.146102 40 H 2.151686 3.865191 8.644962 1.082420 3.409506 41 H 3.838781 2.163384 8.899943 3.399324 1.083099 42 H 3.403218 4.637605 7.079753 4.051968 5.151353 43 H 7.569218 8.314960 2.211931 8.913812 9.571533 44 H 5.560430 4.719856 8.034836 6.055940 5.273257 45 H 9.259945 9.533221 2.740591 10.625850 10.873238 46 H 7.289263 6.552388 2.671271 8.554111 7.922543 47 H 11.249153 11.154619 4.655521 12.615054 12.532637 48 H 9.710428 8.759422 4.630189 10.945431 10.094106 21 22 23 24 25 21 C 0.000000 22 C 6.879717 0.000000 23 C 4.794258 8.841031 0.000000 24 C 7.831707 2.538569 9.780704 0.000000 25 C 2.090242 7.712160 5.337716 8.008312 0.000000 26 C 8.956325 3.033326 11.088181 1.400292 9.210037 27 C 7.899165 3.763345 9.717088 1.400087 7.713816 28 C 9.984870 4.413438 12.185818 2.421515 10.026691 29 C 9.045135 4.946599 10.946913 2.421522 8.666670 30 C 10.026052 5.209406 12.123477 2.794360 9.781420 31 C 11.257043 6.620920 13.394930 4.229803 10.860581 32 H 4.832048 4.222211 4.842545 5.693605 5.970146 33 H 3.240698 3.837311 6.111861 4.603698 3.883703 34 H 2.645462 4.506834 5.150951 5.941808 4.135717 35 H 6.340953 4.877896 5.741582 4.913139 6.511715 36 H 6.021094 5.792354 4.342323 6.410437 6.494748 37 H 6.910494 4.659016 5.957930 5.393324 7.551701 38 H 3.707474 5.653465 5.091715 5.580992 3.188967 39 H 4.605834 7.257925 3.369882 7.385672 4.197505 40 H 4.711255 8.512584 2.161110 9.970316 6.014925 41 H 5.593931 9.417495 2.143793 9.809653 5.321470 42 H 1.080347 6.925076 4.875341 8.200786 3.149627 43 H 7.618090 1.079845 9.810925 2.943218 8.516092 44 H 3.134324 8.550953 5.900654 8.600382 1.080344 45 H 9.173148 2.746510 11.342643 2.161853 9.651639 46 H 7.210196 4.023738 8.801614 2.145956 6.906337 47 H 10.885109 5.077510 13.182005 3.404454 10.988984 48 H 9.312513 5.884869 11.087676 3.404658 8.695816 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720269 3.721136 2.454036 2.454726 1.435444 32 H 6.805050 6.145926 8.074121 7.524355 8.389759 33 H 5.744736 4.810778 6.817068 6.048077 6.948056 34 H 7.008038 6.345570 8.214034 7.654767 8.499862 35 H 6.208027 4.753214 7.158082 5.933518 7.041428 36 H 7.668600 6.415649 8.736037 7.653683 8.731069 37 H 6.494420 5.650541 7.607822 6.897169 7.785063 38 H 6.940067 5.166884 7.779480 6.241437 7.477365 39 H 8.778621 6.965431 9.658680 8.037774 9.330824 40 H 11.148111 10.201873 12.377765 11.529021 12.553628 41 H 11.191357 9.445576 12.119485 10.520473 11.815845 42 H 9.257208 8.434582 10.368267 9.638478 10.542381 43 H 2.931356 4.299565 4.260161 5.300627 5.284881 44 H 9.805579 8.155547 10.514825 8.989073 10.142735 45 H 1.084376 3.401791 2.132085 3.872258 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394177 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796443 0.000000 33 H 8.261809 3.316118 0.000000 34 H 9.863822 2.595873 1.778730 0.000000 35 H 8.290695 3.058536 4.274449 4.726640 0.000000 36 H 10.018334 2.494292 4.741465 4.533664 1.776111 37 H 9.103945 2.475914 4.896142 4.856740 1.774527 38 H 8.643496 4.034869 2.566635 3.477955 3.475488 39 H 10.481061 4.297693 4.508461 4.620038 3.511446 40 H 13.912687 4.513630 6.141317 4.679870 6.473322 41 H 12.961094 5.788893 6.573283 6.162810 5.545001 42 H 11.821811 4.754465 3.634866 2.541873 6.739237 43 H 6.625180 5.158062 4.668428 5.281211 5.936035 44 H 11.126492 6.907400 4.773582 5.187333 7.119401 45 H 4.584069 6.830951 6.002402 7.062393 6.641889 46 H 4.598855 5.583461 4.264900 5.810448 3.948604 47 H 2.674810 8.949367 7.732862 9.072827 8.159151 48 H 2.675666 8.055516 6.498152 8.158015 6.177685 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975375 4.812364 0.000000 39 H 3.135372 4.678231 2.401712 0.000000 40 H 4.986866 6.192072 6.023751 4.948128 0.000000 41 H 4.510864 6.278314 4.741086 2.495395 4.297308 42 H 6.247467 7.042231 4.523973 5.261184 4.306516 43 H 6.831430 5.626123 6.641795 8.315978 9.351590 44 H 7.182080 8.308160 3.713297 4.573599 6.813183 45 H 7.950723 6.658904 7.493746 9.290990 11.200001 46 H 5.620649 5.092264 4.207849 5.937771 9.433603 47 H 9.705395 8.495308 8.826132 10.719875 13.288438 48 H 7.922145 7.343273 6.295877 8.002684 11.857146 41 42 43 44 45 41 H 0.000000 42 H 6.049593 0.000000 43 H 10.460684 7.595453 0.000000 44 H 5.553268 4.165320 9.357827 0.000000 45 H 11.635337 9.351933 2.297292 10.328781 0.000000 46 H 8.421678 7.814677 4.764769 7.318408 4.294074 47 H 13.172886 11.222000 4.718010 11.487133 2.455934 48 H 10.455775 9.999624 6.316594 8.894969 4.956298 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833373 0.0627950 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6002347229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5580958624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2390 902. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000402 -0.000002864 -0.000001908 2 9 0.000000273 -0.000001883 -0.000000449 3 9 -0.000000203 0.000001546 0.000000188 4 8 -0.000000114 0.000001355 0.000000498 5 7 0.000000155 -0.000000787 0.000002524 6 7 0.000000108 -0.000000316 -0.000001313 7 7 0.000000051 0.000000550 0.000003370 8 7 0.000000109 -0.000000649 0.000004575 9 7 -0.000000203 0.000001699 -0.000000180 10 6 -0.000000091 0.000000153 0.000000120 11 6 0.000000049 -0.000000355 -0.000001501 12 6 0.000000155 -0.000001080 0.000001220 13 6 -0.000000025 0.000000548 0.000000000 14 6 -0.000000165 0.000000967 -0.000002546 15 6 0.000000079 -0.000000958 -0.000001382 16 6 -0.000000026 -0.000000551 -0.000000015 17 6 -0.000000229 0.000001904 0.000000401 18 6 0.000000111 -0.000001276 -0.000001461 19 6 0.000000115 -0.000000194 -0.000000072 20 6 -0.000000399 0.000002266 0.000000420 21 6 0.000000210 -0.000001386 0.000003368 22 6 0.000000355 -0.000002560 -0.000001642 23 6 -0.000000174 0.000001243 0.000000040 24 6 0.000000091 -0.000000597 -0.000001131 25 6 -0.000000042 0.000000299 0.000004384 26 6 0.000000219 -0.000001410 -0.000001483 27 6 -0.000000113 0.000000808 -0.000000547 28 6 0.000000113 -0.000000800 -0.000001264 29 6 -0.000000169 0.000001391 -0.000000275 30 6 -0.000000074 0.000000603 -0.000000664 31 6 -0.000000303 0.000001145 -0.000000329 32 1 0.000000150 -0.000001152 -0.000001830 33 1 0.000000194 -0.000001209 0.000001302 34 1 0.000000310 -0.000002102 0.000000835 35 1 -0.000000278 0.000001774 -0.000002230 36 1 -0.000000224 0.000001419 -0.000002540 37 1 -0.000000121 0.000000585 -0.000003635 38 1 -0.000000217 0.000001455 0.000001526 39 1 -0.000000418 0.000002718 0.000000538 40 1 0.000000131 -0.000001032 -0.000000329 41 1 -0.000000477 0.000003380 0.000000597 42 1 0.000000377 -0.000002365 0.000002950 43 1 0.000000497 -0.000003526 -0.000001796 44 1 -0.000000148 0.000001290 0.000005263 45 1 0.000000337 -0.000002458 -0.000001978 46 1 -0.000000205 0.000001383 -0.000000281 47 1 0.000000186 -0.000001412 -0.000001514 48 1 -0.000000357 0.000002442 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005263 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000038 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 89 DE= -7.91D-11 DEPred=-6.86D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00157 0.00290 0.00307 0.00468 0.00604 Eigenvalues --- 0.00897 0.01046 0.01211 0.01484 0.01528 Eigenvalues --- 0.01779 0.01876 0.01963 0.02093 0.02102 Eigenvalues --- 0.02153 0.02164 0.02186 0.02197 0.02209 Eigenvalues --- 0.02213 0.02217 0.02223 0.02250 0.02264 Eigenvalues --- 0.02274 0.02284 0.02301 0.02324 0.02489 Eigenvalues --- 0.02523 0.02738 0.02812 0.03016 0.03911 Eigenvalues --- 0.04957 0.05211 0.05378 0.05547 0.05621 Eigenvalues --- 0.05694 0.05931 0.06373 0.06483 0.06946 Eigenvalues --- 0.07884 0.08266 0.08405 0.09330 0.12430 Eigenvalues --- 0.14408 0.15134 0.15348 0.15920 0.15985 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16024 0.16085 0.16139 0.16344 0.17126 Eigenvalues --- 0.17621 0.19758 0.20699 0.21969 0.22124 Eigenvalues --- 0.22763 0.23106 0.23284 0.23991 0.24123 Eigenvalues --- 0.24219 0.24706 0.24865 0.24996 0.25117 Eigenvalues --- 0.25489 0.25904 0.26035 0.26527 0.27607 Eigenvalues --- 0.28820 0.29186 0.29904 0.31106 0.32118 Eigenvalues --- 0.32663 0.32997 0.33408 0.34512 0.34554 Eigenvalues --- 0.34637 0.34703 0.34888 0.35109 0.35316 Eigenvalues --- 0.35481 0.35490 0.35510 0.35613 0.35650 Eigenvalues --- 0.35723 0.35813 0.35994 0.36059 0.36255 Eigenvalues --- 0.36348 0.40225 0.42062 0.42261 0.42606 Eigenvalues --- 0.43276 0.43556 0.44610 0.45932 0.46324 Eigenvalues --- 0.46718 0.47136 0.47490 0.47853 0.47881 Eigenvalues --- 0.48379 0.48744 0.49681 0.50151 0.51965 Eigenvalues --- 0.52353 0.53524 0.55020 0.56511 0.61137 Eigenvalues --- 0.64496 0.66439 1.28163 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.28860919D-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= 1.57438340D-03 Quartic linear search produced a step of 0.02442. Iteration 1 RMS(Cart)= 0.00002402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 -0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 -0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 -0.00000 0.00000 -0.00000 2.19176 R16 2.94525 -0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 -0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 0.00000 -0.00000 0.00000 0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 -0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 0.00000 -0.00000 0.00000 0.00000 2.61925 R35 2.04548 0.00000 -0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 -0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 0.00000 -0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 0.00000 -0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 0.00000 0.00000 2.61830 R44 2.04917 -0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 -0.00000 -0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 -0.00000 -0.00000 0.00000 0.00000 2.64407 R50 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 -0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 -0.00000 0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 -0.00000 -0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 -0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 -0.00000 -0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 -0.00000 -0.00000 0.00000 0.00000 1.92177 A15 1.94445 -0.00000 -0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85630 0.00000 0.00000 -0.00000 0.00000 1.85630 A18 1.92548 -0.00000 0.00000 -0.00000 0.00000 1.92548 A19 1.89944 0.00000 -0.00000 0.00000 0.00000 1.89944 A20 1.87472 -0.00000 -0.00000 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3.13339 -0.00000 -0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 -0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.333754D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758885 -1.708852 2.595369 2 9 0 -3.549902 -0.981886 1.771356 3 9 0 -6.992970 -0.952899 -1.393290 4 8 0 -0.814893 0.231218 -1.270353 5 7 0 -2.111744 2.017693 0.699454 6 7 0 1.553711 -1.055944 0.250850 7 7 0 -1.844010 2.724654 -0.422994 8 7 0 -3.651498 3.571084 0.627006 9 7 0 8.626145 1.001677 -1.667505 10 6 0 -1.512633 -0.224606 -0.138019 11 6 0 -0.879752 -1.584667 0.284824 12 6 0 -1.359989 0.815571 0.999505 13 6 0 -2.998398 -0.432613 -0.467549 14 6 0 -0.817415 -2.562674 -0.892882 15 6 0 0.487352 -1.413727 0.896257 16 6 0 -3.943222 -0.796322 0.490256 17 6 0 -3.470649 -0.255233 -1.767947 18 6 0 2.655988 -0.987355 1.076715 19 6 0 -5.286856 -0.977093 0.213069 20 6 0 -4.810282 -0.426542 -2.099274 21 6 0 -3.195516 2.528506 1.301680 22 6 0 2.413459 -1.305247 2.384420 23 6 0 -5.696576 -0.784504 -1.096957 24 6 0 3.950463 -0.574594 0.500781 25 6 0 -2.794243 3.643730 -0.420054 26 6 0 5.148904 -0.723929 1.209481 27 6 0 3.985180 -0.018235 -0.783549 28 6 0 6.353263 -0.318235 0.657518 29 6 0 5.184401 0.388934 -1.346590 30 6 0 6.374183 0.241632 -0.625184 31 6 0 7.619634 0.661779 -1.202097 32 1 0 -1.533287 -2.001975 1.055949 33 1 0 -0.304806 1.077926 1.097353 34 1 0 -1.724122 0.427685 1.949767 35 1 0 -0.155890 -2.177001 -1.669264 36 1 0 -1.812392 -2.713192 -1.318448 37 1 0 -0.436357 -3.529156 -0.554830 38 1 0 -1.006737 1.179353 -1.369348 39 1 0 -2.756411 0.018072 -2.534805 40 1 0 -5.984388 -1.255975 0.992367 41 1 0 -5.164693 -0.286445 -3.113113 42 1 0 -3.603733 2.118357 2.213977 43 1 0 3.097932 -1.312002 3.219593 44 1 0 -2.863480 4.390517 -1.197651 45 1 0 5.150324 -1.171859 2.197017 46 1 0 3.058072 0.092229 -1.333370 47 1 0 7.277070 -0.438509 1.211743 48 1 0 5.203477 0.821470 -2.340461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446697 0.000000 3 F 8.750550 4.676596 0.000000 4 O 4.602657 4.266601 6.291732 0.000000 5 N 5.071700 3.494959 6.085258 2.958623 0.000000 6 N 2.560235 5.325813 8.703998 3.095340 4.804586 7 N 5.961674 4.632891 6.401380 2.827423 1.353280 8 N 7.155672 4.695678 5.976074 4.775039 2.188404 9 N 9.349483 12.806888 15.743326 9.480745 11.042510 10 C 3.851517 2.893035 5.669235 1.405986 2.467427 11 C 2.835343 3.114935 6.370764 2.391699 3.829715 12 C 3.661846 2.936379 6.370513 2.406419 1.449229 13 C 5.012726 2.370349 4.133316 2.419268 2.855179 14 C 3.921941 4.130804 6.401506 2.819278 5.019022 15 C 1.745798 4.153516 7.836428 3.015939 4.309138 16 C 5.232018 1.352905 3.587928 3.733902 3.364038 17 C 6.248239 3.613997 3.610243 2.745410 3.619514 18 C 2.534929 6.244647 9.960146 4.363561 5.648354 19 C 6.539251 2.333515 2.343459 4.864052 4.391656 20 C 7.395919 4.108375 2.353634 4.133146 4.592305 21 C 5.938528 3.559359 5.814095 4.190495 1.340958 22 C 1.716103 6.003505 10.142788 5.112763 5.861612 23 C 7.494042 3.588090 1.340451 4.989247 4.891873 24 C 3.982463 7.618117 11.112576 5.147317 6.596194 25 C 7.097014 5.173936 6.301230 4.035600 2.088803 26 C 4.707763 8.720750 12.419822 6.529071 7.777765 27 C 4.968325 8.014588 11.034726 4.831140 6.596726 28 C 6.081623 9.987679 13.517786 7.443188 8.781495 29 C 6.286886 9.374901 12.251166 6.001851 7.750670 30 C 6.760764 10.282405 13.442384 7.217975 8.770406 31 C 8.192101 11.674827 14.702787 8.445785 10.007703 32 H 2.776650 2.370469 6.075152 3.303774 4.076693 33 H 3.337907 3.902275 7.420182 2.565763 2.075213 34 H 3.338699 2.313481 6.390838 3.351786 2.059529 35 H 4.386692 4.978502 6.951277 2.528426 5.199196 36 H 4.789376 3.945028 5.471985 3.109159 5.151971 37 H 3.829604 4.646923 7.094314 3.846515 5.928548 38 H 5.213264 4.582866 6.354689 0.972400 2.490742 39 H 6.454320 4.491387 4.493804 2.326749 3.856748 40 H 6.945965 2.570733 2.607768 5.835694 5.079376 41 H 8.348580 5.191265 2.597027 4.752316 5.400483 42 H 5.815962 3.132142 5.825111 4.845562 2.128366 43 H 2.453220 6.811759 11.101079 6.152345 6.676728 44 H 8.044304 6.176479 6.755965 4.636999 3.129602 45 H 4.442047 8.712704 12.664827 7.040959 8.071776 46 H 4.895421 7.379591 10.105411 3.875970 5.879352 47 H 6.783431 10.855033 14.514987 8.490536 9.718292 48 H 7.107696 9.837722 12.361183 6.141197 8.011522 6 7 8 9 10 6 N 0.000000 7 N 5.127523 0.000000 8 N 6.974602 2.255207 0.000000 9 N 7.611387 10.683707 12.751750 0.000000 10 C 3.200751 2.981469 4.423490 10.326563 0.000000 11 C 2.490471 4.472253 5.863568 10.043049 1.558557 12 C 3.542979 2.429482 3.603140 10.337816 1.548945 13 C 4.650412 3.361984 4.201688 11.774000 1.536020 14 C 3.033248 5.406527 6.925682 10.123510 2.553372 15 C 1.296797 4.929693 6.484667 8.868315 2.546306 16 C 5.508266 4.199761 4.379273 12.879352 2.574753 17 C 5.473653 3.651655 4.517655 12.162332 2.547829 18 C 1.379048 6.023132 7.795253 6.865112 4.408488 19 C 6.841125 5.095164 4.850943 14.178281 3.864487 20 C 6.813196 4.640983 4.975580 13.519016 3.842108 21 C 6.042159 2.199897 1.322903 12.284092 3.533335 22 C 2.313749 6.499824 7.978145 7.767719 4.790060 23 C 7.379494 5.254587 5.111315 14.444940 4.328791 24 C 2.457353 6.731590 8.659814 5.389628 5.511440 25 C 6.437526 1.321988 1.355175 11.788207 4.084861 26 C 3.735589 7.966087 9.809867 4.831766 6.814775 27 C 2.838814 6.452356 8.555216 4.833233 5.539426 28 C 4.872914 8.810332 10.734196 3.509116 7.906577 29 C 4.221540 7.463724 9.596576 3.510561 6.832813 30 C 5.068342 8.587489 10.638021 2.595271 7.915590 31 C 6.469702 9.717150 11.783381 1.159827 9.236678 32 H 3.327569 4.962343 5.977440 10.938609 2.141268 33 H 2.953651 2.718882 4.199691 9.349445 2.163696 34 H 3.978902 3.304609 3.917324 10.979168 2.197513 35 H 2.804700 5.331900 7.108629 9.339600 2.827951 36 H 4.066918 5.511171 6.830755 11.085357 2.770619 37 H 3.275099 6.411631 7.883354 10.192911 3.500308 38 H 3.765300 1.996139 4.086633 9.639132 1.934735 39 H 5.243142 3.552155 4.839640 11.457847 2.711173 40 H 7.577123 5.915352 5.373672 15.021303 4.726319 41 H 7.552836 5.227849 5.582006 13.926100 4.710898 42 H 6.366261 3.227668 2.152016 12.879549 3.923526 43 H 3.356132 7.347505 8.724726 7.732915 5.806315 44 H 7.160563 2.101074 2.149841 11.988180 4.924121 45 H 4.091042 8.424250 10.120894 5.633837 7.123530 46 H 2.468027 5.638160 7.807934 5.651741 4.735038 47 H 5.836213 9.791428 11.655571 3.490588 8.895307 48 H 4.853903 7.547573 9.735338 3.492850 7.145009 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909994 3.078109 0.000000 15 C 1.507330 2.897084 3.869496 2.494697 0.000000 16 C 3.169943 3.087171 1.393689 3.847563 4.491771 17 C 3.562866 3.641470 1.394819 3.623490 4.909772 18 C 3.672238 4.402791 5.887663 4.292490 2.217508 19 C 4.449366 4.387757 2.448824 4.869609 5.830855 20 C 4.740701 4.801021 2.438337 4.686303 6.165441 21 C 4.828556 2.528758 3.455033 6.032543 5.410091 22 C 3.915560 4.544751 6.179272 4.770783 2.436449 23 C 5.074581 5.075568 2.792874 5.197091 6.527617 24 C 4.939419 5.512003 7.017442 5.350459 3.585204 25 C 5.612331 3.474293 4.081728 6.530763 6.170851 26 C 6.159591 6.691774 8.323210 6.587706 4.722712 27 C 5.221369 5.696082 7.002994 5.436087 4.123585 28 C 7.352500 7.803635 9.419788 7.672018 5.972103 29 C 6.582595 6.965287 8.270783 6.703703 5.508377 30 C 7.535453 7.923789 9.398124 7.723657 6.301570 31 C 8.916110 9.246855 10.699526 9.037505 7.718825 32 H 1.093567 2.823434 2.632583 2.150535 2.110573 33 H 2.842564 1.091703 3.462093 4.180643 2.622268 34 H 2.744914 1.089057 2.864841 4.224336 3.064522 35 H 2.166401 4.186606 3.544976 1.090471 2.752861 36 H 2.171144 4.246144 2.707707 1.092585 3.447078 37 H 2.163945 4.705923 4.019981 1.092507 2.726524 38 H 3.223696 2.422518 2.716319 3.776987 3.753576 39 H 3.747123 3.882956 2.129605 3.621584 4.933987 40 H 5.163909 5.067190 3.424239 5.653250 6.474375 41 H 5.620684 5.709978 3.422457 5.386045 7.020785 42 H 4.985387 2.864713 3.750261 6.271219 5.563180 43 H 4.950675 5.415571 7.178690 5.814342 3.496194 44 H 6.468055 4.457378 4.879942 7.254387 7.021522 45 H 6.339456 6.911446 8.605119 6.862634 4.847039 46 H 4.575695 5.048246 6.140516 4.718255 3.721256 47 H 8.288945 8.730209 10.411787 8.629149 6.866649 48 H 7.048921 7.364407 8.505955 7.056844 6.141196 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627971 6.794394 0.000000 19 C 1.383786 2.782825 7.989666 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503134 4.153012 6.830226 4.224689 4.786049 22 C 6.652387 7.277871 1.367467 8.007327 8.547401 23 C 2.365087 2.384347 8.633153 1.386048 1.385025 24 C 7.896805 7.766725 1.475716 9.250559 9.139631 25 C 4.675775 4.180461 7.307002 5.288286 4.842655 26 C 9.120816 9.131345 2.510309 10.486278 10.498652 27 C 8.067686 7.524268 2.483250 9.374610 8.902697 28 C 10.308935 10.119096 3.780646 11.667218 11.499407 29 C 9.385752 8.689211 3.762905 10.674539 10.056104 30 C 10.429305 9.923381 4.269877 11.754479 11.300958 31 C 11.776661 11.142507 5.705297 13.086866 12.509684 32 H 2.753433 3.844330 4.310442 3.981219 4.814158 33 H 4.137565 4.473234 3.610002 5.461308 5.725484 34 H 2.924512 4.163909 4.685074 4.205068 5.162250 35 H 4.573148 3.832826 4.106375 5.595513 4.991231 36 H 3.389135 2.998904 5.355534 4.175102 3.850429 37 H 4.567132 4.625706 4.322649 5.534441 5.580569 38 H 3.998045 2.878851 4.908503 5.047150 4.192690 39 H 3.350037 1.083006 6.583922 3.865787 2.146102 40 H 2.151686 3.865191 8.644961 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403207 4.637603 7.079754 4.051956 5.151350 43 H 7.569218 8.314961 2.211930 8.913811 9.571533 44 H 5.560411 4.719840 8.034848 6.055916 5.273236 45 H 9.259948 9.533222 2.740589 10.625851 10.873237 46 H 7.289256 6.552388 2.671271 8.554107 7.922546 47 H 11.249157 11.154623 4.655520 12.615057 12.532640 48 H 9.710423 8.759425 4.630188 10.945429 10.094111 21 22 23 24 25 21 C 0.000000 22 C 6.879723 0.000000 23 C 4.794246 8.841031 0.000000 24 C 7.831710 2.538568 9.780705 0.000000 25 C 2.090242 7.712172 5.337696 8.008323 0.000000 26 C 8.956349 3.033328 11.088182 1.400292 9.210071 27 C 7.899144 3.763341 9.717088 1.400087 7.713799 28 C 9.984891 4.413438 12.185820 2.421515 10.026723 29 C 9.045115 4.946595 10.946915 2.421522 8.666656 30 C 10.026053 5.209404 12.123479 2.794359 9.781430 31 C 11.257044 6.620918 13.394933 4.229802 10.860591 32 H 4.832043 4.222211 4.842542 5.693605 5.970140 33 H 3.240700 3.837319 6.111860 4.603698 3.883705 34 H 2.645462 4.506833 5.150954 5.941804 4.135717 35 H 6.340948 4.877895 5.741584 4.913139 6.511708 36 H 6.021088 5.792353 4.342324 6.410436 6.494736 37 H 6.910489 4.659014 5.957929 5.393324 7.551694 38 H 3.707474 5.653472 5.091712 5.580998 3.188964 39 H 4.605833 7.257926 3.369882 7.385675 4.197499 40 H 4.711239 8.512582 2.161110 9.970315 6.014903 41 H 5.593926 9.417495 2.143793 9.809655 5.321455 42 H 1.080347 6.925078 4.875333 8.200786 3.149627 43 H 7.618096 1.079845 9.810924 2.943216 8.516104 44 H 3.134324 8.550967 5.900629 8.600396 1.080344 45 H 9.173188 2.746515 11.342643 2.161853 9.651689 46 H 7.210152 4.023733 8.801614 2.145956 6.906294 47 H 10.885143 5.077512 13.182007 3.404453 10.989030 48 H 9.312478 5.884864 11.087679 3.404658 8.695782 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805046 6.145930 8.074119 7.524358 8.389759 33 H 5.744755 4.810753 6.817081 6.048054 6.948051 34 H 7.008047 6.345549 8.214039 7.654747 8.499854 35 H 6.208013 4.753233 7.158072 5.933536 7.041430 36 H 7.668588 6.415665 8.736028 7.653698 8.731072 37 H 6.494401 5.650564 7.607808 6.897190 7.785066 38 H 6.940083 5.166876 7.779495 6.241431 7.477371 39 H 8.778625 6.965434 9.658685 8.037779 9.330829 40 H 11.148112 10.201871 12.377766 11.529019 12.553627 41 H 11.191359 9.445581 12.119488 10.520480 11.815851 42 H 9.257227 8.434559 10.368284 9.638456 10.542378 43 H 2.931360 4.299557 4.260162 5.300619 5.284876 44 H 9.805618 8.155533 10.514863 8.989062 10.142750 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261803 3.316123 0.000000 34 H 9.863813 2.595876 1.778730 0.000000 35 H 8.290699 3.058536 4.274447 4.726640 0.000000 36 H 10.018337 2.494292 4.741465 4.533666 1.776111 37 H 9.103949 2.475914 4.896144 4.856741 1.774527 38 H 8.643502 4.034869 2.566634 3.477955 3.475486 39 H 10.481068 4.297689 4.508462 4.620042 3.511441 40 H 13.912687 4.513630 6.141316 4.679871 6.473326 41 H 12.961101 5.788889 6.573283 6.162814 5.544999 42 H 11.821808 4.754461 3.634868 2.541873 6.739234 43 H 6.625175 5.158062 4.668435 5.281209 5.936034 44 H 11.126508 6.907393 4.773585 5.187332 7.119393 45 H 4.584070 6.830943 6.002436 7.062413 6.641863 46 H 4.598855 5.583468 4.264852 5.810413 3.948643 47 H 2.674809 8.949363 7.732885 9.072840 8.159133 48 H 2.675666 8.055522 6.498116 8.157987 6.177714 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975371 4.812362 0.000000 39 H 3.135362 4.678224 2.401712 0.000000 40 H 4.986872 6.192077 6.023747 4.948128 0.000000 41 H 4.510859 6.278308 4.741085 2.495395 4.297308 42 H 6.247462 7.042227 4.523974 5.261185 4.306502 43 H 6.831430 5.626121 6.641802 8.315980 9.351588 44 H 7.182065 8.308151 3.713294 4.573589 6.813157 45 H 7.950699 6.658868 7.493768 9.290992 11.200003 46 H 5.620678 5.092307 4.207826 5.937774 9.433598 47 H 9.705379 8.495284 8.826152 10.719880 13.288440 48 H 7.922169 7.343307 6.295863 8.002689 11.857143 41 42 43 44 45 41 H 0.000000 42 H 6.049592 0.000000 43 H 10.460685 7.595455 0.000000 44 H 5.553247 4.165320 9.357842 0.000000 45 H 11.635335 9.351969 2.297306 10.328836 0.000000 46 H 8.421683 7.814634 4.764759 7.318366 4.294074 47 H 13.172889 11.222028 4.718014 11.487185 2.455935 48 H 10.455784 9.999588 6.316584 8.894937 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833381 0.0627950 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6007842216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5586453141 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2405 764. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000452 -0.000002767 -0.000001751 2 9 0.000000271 -0.000001903 -0.000000352 3 9 -0.000000205 0.000001555 0.000000157 4 8 -0.000000248 0.000001331 0.000000463 5 7 0.000000135 -0.000000820 0.000002909 6 7 -0.000000092 -0.000000302 -0.000001322 7 7 -0.000000044 0.000000363 0.000003087 8 7 0.000000303 -0.000000787 0.000004447 9 7 -0.000000262 0.000001679 -0.000000165 10 6 0.000000010 0.000000142 -0.000000005 11 6 -0.000000012 -0.000000337 -0.000001457 12 6 0.000000217 -0.000001176 0.000001163 13 6 -0.000000113 0.000000473 0.000000227 14 6 -0.000000143 0.000000941 -0.000002533 15 6 0.000000250 -0.000001042 -0.000001669 16 6 0.000000124 -0.000000473 -0.000000333 17 6 -0.000000268 0.000001922 0.000000389 18 6 0.000000095 -0.000001162 -0.000001291 19 6 0.000000021 -0.000000206 -0.000000102 20 6 -0.000000242 0.000002313 0.000000330 21 6 0.000000114 -0.000001201 0.000003192 22 6 0.000000355 -0.000002723 -0.000001649 23 6 -0.000000295 0.000001164 0.000000228 24 6 0.000000104 -0.000000598 -0.000001129 25 6 -0.000000241 0.000000723 0.000004669 26 6 0.000000231 -0.000001376 -0.000001439 27 6 -0.000000136 0.000000767 -0.000000597 28 6 0.000000117 -0.000000778 -0.000001242 29 6 -0.000000153 0.000001372 -0.000000319 30 6 -0.000000089 0.000000573 -0.000000623 31 6 -0.000000156 0.000001202 -0.000000389 32 1 0.000000156 -0.000001149 -0.000001813 33 1 0.000000211 -0.000001199 0.000001323 34 1 0.000000317 -0.000002109 0.000000825 35 1 -0.000000284 0.000001768 -0.000002212 36 1 -0.000000221 0.000001411 -0.000002534 37 1 -0.000000115 0.000000564 -0.000003632 38 1 -0.000000208 0.000001437 0.000001531 39 1 -0.000000347 0.000002758 0.000000550 40 1 0.000000148 -0.000001037 -0.000000319 41 1 -0.000000496 0.000003384 0.000000582 42 1 0.000000431 -0.000002387 0.000002907 43 1 0.000000473 -0.000003541 -0.000001819 44 1 -0.000000095 0.000001254 0.000005311 45 1 0.000000329 -0.000002417 -0.000001976 46 1 -0.000000218 0.000001360 -0.000000280 47 1 0.000000173 -0.000001389 -0.000001508 48 1 -0.000000356 0.000002423 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005311 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000061 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 90 DE= 2.09D-11 DEPred=-9.33D-12 R=-2.24D+00 Trust test=-2.24D+00 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00170 0.00296 0.00329 0.00492 0.00606 Eigenvalues --- 0.00896 0.01048 0.01222 0.01482 0.01550 Eigenvalues --- 0.01765 0.01869 0.01964 0.02093 0.02102 Eigenvalues --- 0.02153 0.02162 0.02181 0.02198 0.02209 Eigenvalues --- 0.02213 0.02218 0.02223 0.02250 0.02266 Eigenvalues --- 0.02273 0.02284 0.02304 0.02325 0.02480 Eigenvalues --- 0.02516 0.02759 0.02813 0.03018 0.03914 Eigenvalues --- 0.04971 0.05235 0.05368 0.05570 0.05620 Eigenvalues --- 0.05690 0.05935 0.06355 0.06471 0.06965 Eigenvalues --- 0.07890 0.08258 0.08404 0.09328 0.12426 Eigenvalues --- 0.14308 0.15103 0.15309 0.15930 0.15990 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16015 Eigenvalues --- 0.16026 0.16081 0.16141 0.16348 0.17104 Eigenvalues --- 0.17701 0.19653 0.20118 0.21977 0.22115 Eigenvalues --- 0.22782 0.23121 0.23285 0.24046 0.24145 Eigenvalues --- 0.24291 0.24696 0.24862 0.24994 0.25125 Eigenvalues --- 0.25481 0.25903 0.26045 0.26562 0.27603 Eigenvalues --- 0.28734 0.29198 0.29883 0.30925 0.32110 Eigenvalues --- 0.32669 0.32856 0.33401 0.34515 0.34548 Eigenvalues --- 0.34634 0.34700 0.34884 0.35094 0.35140 Eigenvalues --- 0.35476 0.35488 0.35509 0.35624 0.35650 Eigenvalues --- 0.35725 0.35803 0.35992 0.36054 0.36272 Eigenvalues --- 0.36321 0.40266 0.42022 0.42231 0.42623 Eigenvalues --- 0.43199 0.43538 0.44586 0.45940 0.46343 Eigenvalues --- 0.46726 0.47192 0.47529 0.47836 0.47878 Eigenvalues --- 0.48277 0.48876 0.49659 0.50203 0.52225 Eigenvalues --- 0.52372 0.53545 0.55065 0.56475 0.60987 Eigenvalues --- 0.64487 0.66247 1.28228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-4.86437983D-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= 1.70031235D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24296 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 -0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 -0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 0.00000 0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 -0.00000 0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 -0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A15 1.94445 0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 -0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 -0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87472 0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A23 1.87827 -0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 -0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 0.00000 0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A31 1.92868 -0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 -0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A36 1.98573 0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 -0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18366 0.00000 0.00000 -0.00000 -0.00000 2.18366 A39 2.08228 0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15879 A42 2.13251 0.00000 0.00000 0.00000 0.00000 2.13251 A43 2.05890 -0.00000 0.00000 0.00000 0.00000 2.05890 A44 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A45 2.00355 0.00000 0.00000 -0.00000 -0.00000 2.00355 A46 2.07296 -0.00000 0.00000 -0.00000 -0.00000 2.07296 A47 2.20659 -0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 A49 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A50 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A51 2.06676 -0.00000 0.00000 0.00000 0.00000 2.06676 A52 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A53 2.09606 0.00000 0.00000 0.00000 0.00000 2.09606 A54 1.92810 0.00000 0.00000 0.00000 0.00000 1.92810 A55 2.14125 -0.00000 0.00000 -0.00000 -0.00000 2.14124 A56 2.21382 0.00000 0.00000 0.00000 0.00000 2.21383 A57 1.92114 -0.00000 0.00000 0.00000 0.00000 1.92114 A58 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A59 2.25062 0.00000 0.00000 0.00000 0.00000 2.25062 A60 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 A61 2.08445 0.00000 0.00000 0.00000 0.00000 2.08445 A62 2.13027 -0.00000 0.00000 -0.00000 -0.00000 2.13027 A63 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A64 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A65 2.07764 -0.00000 0.00000 -0.00000 -0.00000 2.07764 A66 2.00330 -0.00000 0.00000 0.00000 0.00000 2.00330 A67 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10143 -0.00000 0.00000 0.00000 0.00000 2.10144 A71 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A72 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.09931 0.00000 0.00000 -0.00000 -0.00000 2.09931 A75 2.08884 0.00000 0.00000 -0.00000 -0.00000 2.08884 A76 2.09973 -0.00000 0.00000 0.00000 0.00000 2.09973 A77 2.09460 -0.00000 0.00000 0.00000 0.00000 2.09460 A78 2.08907 0.00000 0.00000 -0.00000 -0.00000 2.08907 A79 2.10003 -0.00000 0.00000 0.00000 0.00000 2.10003 A80 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A81 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A82 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09249 A83 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 A85 3.14090 -0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00688 0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D3 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D4 3.12242 -0.00000 0.00000 0.00000 0.00000 3.12242 D5 -2.83878 0.00000 0.00000 -0.00001 -0.00001 -2.83879 D6 -0.75326 -0.00000 0.00000 -0.00001 -0.00001 -0.75327 D7 1.36095 -0.00000 0.00000 -0.00001 -0.00001 1.36094 D8 3.03682 0.00000 0.00000 -0.00000 -0.00000 3.03682 D9 0.01047 0.00000 0.00000 0.00000 0.00000 0.01048 D10 -1.02959 0.00000 0.00000 0.00000 0.00000 -1.02959 D11 1.05562 0.00000 0.00000 0.00000 0.00000 1.05562 D12 3.11982 -0.00000 0.00000 0.00000 0.00000 3.11982 D13 1.97009 0.00000 0.00000 -0.00000 -0.00000 1.97009 D14 -2.22788 0.00000 0.00000 -0.00000 -0.00000 -2.22788 D15 -0.16368 -0.00000 0.00000 -0.00000 -0.00000 -0.16368 D16 -0.01670 -0.00000 0.00000 -0.00000 -0.00000 -0.01670 D17 3.13073 -0.00000 0.00000 -0.00000 -0.00000 3.13073 D18 -3.02822 -0.00000 0.00000 0.00000 0.00000 -3.02821 D19 0.11921 -0.00000 0.00000 0.00000 0.00000 0.11921 D20 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D21 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D22 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D23 -3.12652 0.00000 0.00000 -0.00000 -0.00000 -3.12652 D24 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D25 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D26 0.01477 0.00000 0.00000 0.00000 0.00000 0.01477 D27 -3.13295 -0.00000 0.00000 -0.00000 -0.00000 -3.13295 D28 -0.00840 0.00000 0.00000 0.00000 0.00000 -0.00840 D29 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D30 -0.91473 0.00000 0.00000 -0.00000 -0.00000 -0.91473 D31 1.25521 0.00000 0.00000 -0.00000 -0.00000 1.25521 D32 -2.98206 -0.00000 0.00000 -0.00000 -0.00000 -2.98206 D33 -2.98532 0.00000 0.00000 0.00000 0.00000 -2.98532 D34 -0.81537 0.00000 0.00000 0.00000 0.00000 -0.81537 D35 1.23054 -0.00000 0.00000 -0.00000 -0.00000 1.23054 D36 1.18116 -0.00000 0.00000 -0.00000 -0.00000 1.18116 D37 -2.93208 0.00000 0.00000 -0.00000 -0.00000 -2.93208 D38 -0.88617 -0.00000 0.00000 -0.00000 -0.00000 -0.88617 D39 1.23296 0.00000 0.00000 0.00000 0.00000 1.23297 D40 -0.85107 -0.00000 0.00000 0.00000 0.00000 -0.85106 D41 -2.95795 0.00000 0.00000 0.00001 0.00001 -2.95794 D42 -2.99575 -0.00000 0.00000 0.00000 0.00000 -2.99575 D43 1.20340 -0.00000 0.00000 0.00000 0.00000 1.20341 D44 -0.90348 0.00000 0.00000 0.00001 0.00001 -0.90347 D45 -0.88602 0.00000 0.00000 0.00000 0.00000 -0.88602 D46 -2.97005 -0.00000 0.00000 0.00000 0.00000 -2.97005 D47 1.20625 0.00000 0.00000 0.00001 0.00001 1.20626 D48 -3.06601 -0.00000 0.00000 0.00000 0.00000 -3.06601 D49 0.07039 -0.00000 0.00000 0.00001 0.00001 0.07039 D50 1.15480 -0.00000 0.00000 0.00000 0.00000 1.15480 D51 -1.99199 -0.00000 0.00000 0.00000 0.00000 -1.99198 D52 -0.96380 0.00000 0.00000 0.00000 0.00000 -0.96379 D53 2.17260 0.00000 0.00000 0.00001 0.00001 2.17261 D54 1.11837 -0.00000 0.00000 0.00000 0.00000 1.11837 D55 -0.98362 -0.00000 0.00000 0.00000 0.00000 -0.98362 D56 -3.07213 -0.00000 0.00000 0.00000 0.00000 -3.07213 D57 -1.07085 0.00000 0.00000 0.00000 0.00000 -1.07085 D58 3.11035 0.00000 0.00000 0.00000 0.00000 3.11035 D59 1.02184 0.00000 0.00000 0.00000 0.00000 1.02184 D60 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D61 1.05766 0.00000 0.00000 -0.00000 -0.00000 1.05766 D62 -1.03085 0.00000 0.00000 -0.00000 -0.00000 -1.03085 D63 1.93032 -0.00000 0.00000 -0.00001 -0.00001 1.93031 D64 -1.21999 -0.00000 0.00000 -0.00000 -0.00000 -1.21999 D65 -2.17246 -0.00000 0.00000 -0.00000 -0.00000 -2.17246 D66 0.96042 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0.00000 0.00000 0.00000 -0.00711 D85 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D86 -3.12311 -0.00000 0.00000 -0.00000 -0.00000 -3.12311 D87 3.13051 -0.00000 0.00000 0.00000 0.00000 3.13051 D88 0.00399 -0.00000 0.00000 -0.00000 -0.00000 0.00399 D89 -2.92817 -0.00000 0.00000 -0.00006 -0.00006 -2.92823 D90 0.21512 -0.00000 0.00000 -0.00006 -0.00006 0.21506 D91 0.22843 -0.00000 0.00000 -0.00006 -0.00006 0.22837 D92 -2.91146 -0.00000 0.00000 -0.00006 -0.00006 -2.91152 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D95 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D96 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D97 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13912 0.00000 0.00000 -0.00000 -0.00000 3.13912 D101 -3.13027 0.00000 0.00000 -0.00000 -0.00000 -3.13027 D102 0.02489 -0.00000 0.00000 -0.00001 -0.00001 0.02489 D103 0.00963 0.00000 0.00000 -0.00000 -0.00000 0.00963 D104 -3.11839 -0.00000 0.00000 -0.00000 -0.00000 -3.11840 D105 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D106 -0.00718 -0.00000 0.00000 0.00000 0.00000 -0.00718 D107 -0.00762 0.00000 0.00000 0.00000 0.00000 -0.00762 D108 3.13607 -0.00000 0.00000 0.00000 0.00000 3.13607 D109 -0.00514 -0.00000 0.00000 0.00000 0.00000 -0.00514 D110 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D111 3.12309 0.00000 0.00000 0.00000 0.00000 3.12309 D112 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D113 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D114 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00087 D117 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13339 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 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 0.000036 0.000004 NO Predicted change in Energy=-1.700246D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758882 -1.708854 2.595364 2 9 0 -3.549906 -0.981886 1.771349 3 9 0 -6.992966 -0.952896 -1.393307 4 8 0 -0.814892 0.231230 -1.270350 5 7 0 -2.111745 2.017690 0.699474 6 7 0 1.553711 -1.055944 0.250847 7 7 0 -1.844018 2.724661 -0.422970 8 7 0 -3.651503 3.571079 0.627045 9 7 0 8.626146 1.001659 -1.667516 10 6 0 -1.512632 -0.224601 -0.138020 11 6 0 -0.879752 -1.584665 0.284816 12 6 0 -1.359987 0.815567 0.999513 13 6 0 -2.998397 -0.432607 -0.467553 14 6 0 -0.817413 -2.562667 -0.892893 15 6 0 0.487351 -1.413729 0.896251 16 6 0 -3.943223 -0.796319 0.490249 17 6 0 -3.470644 -0.255225 -1.767952 18 6 0 2.655987 -0.987355 1.076713 19 6 0 -5.286856 -0.977092 0.213057 20 6 0 -4.810277 -0.426534 -2.099283 21 6 0 -3.195516 2.528496 1.301708 22 6 0 2.413455 -1.305249 2.384417 23 6 0 -5.696573 -0.784500 -1.096969 24 6 0 3.950462 -0.574594 0.500780 25 6 0 -2.794252 3.643735 -0.420018 26 6 0 5.148896 -0.723867 1.209505 27 6 0 3.985189 -0.018300 -0.783578 28 6 0 6.353255 -0.318178 0.657541 29 6 0 5.184410 0.388864 -1.346622 30 6 0 6.374183 0.241624 -0.625191 31 6 0 7.619634 0.661766 -1.202106 32 1 0 -1.533289 -2.001975 1.055939 33 1 0 -0.304804 1.077923 1.097358 34 1 0 -1.724115 0.427673 1.949773 35 1 0 -0.155887 -2.176991 -1.669272 36 1 0 -1.812390 -2.713183 -1.318462 37 1 0 -0.436356 -3.529151 -0.554845 38 1 0 -1.006742 1.179363 -1.369343 39 1 0 -2.756405 0.018083 -2.534807 40 1 0 -5.984390 -1.255976 0.992353 41 1 0 -5.164685 -0.286436 -3.113123 42 1 0 -3.603727 2.118338 2.214003 43 1 0 3.097927 -1.312009 3.219592 44 1 0 -2.863494 4.390529 -1.197609 45 1 0 5.150311 -1.171744 2.197066 46 1 0 3.058086 0.092118 -1.333419 47 1 0 7.277056 -0.438403 1.211786 48 1 0 5.203492 0.821349 -2.340516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446699 0.000000 3 F 8.750549 4.676596 0.000000 4 O 4.602655 4.266601 6.291730 0.000000 5 N 5.071689 3.494951 6.085264 2.958627 0.000000 6 N 2.560235 5.325816 8.703996 3.095341 4.804588 7 N 5.961668 4.632881 6.401379 2.827428 1.353280 8 N 7.155659 4.695661 5.976081 4.775045 2.188405 9 N 9.349485 12.806892 15.743321 9.480744 11.042521 10 C 3.851515 2.893035 5.669234 1.405985 2.467429 11 C 2.835344 3.114939 6.370762 2.391699 3.829715 12 C 3.661837 2.936378 6.370518 2.406419 1.449229 13 C 5.012725 2.370348 4.133316 2.419268 2.855181 14 C 3.921943 4.130808 6.401502 2.819281 5.019024 15 C 1.745798 4.153520 7.836426 3.015939 4.309137 16 C 5.232019 1.352905 3.587928 3.733902 3.364036 17 C 6.248236 3.613997 3.610243 2.745408 3.619522 18 C 2.534930 6.244650 9.960144 4.363560 5.648351 19 C 6.539251 2.333515 2.343459 4.864051 4.391657 20 C 7.395916 4.108375 2.353634 4.133144 4.592314 21 C 5.938514 3.559345 5.814105 4.190499 1.340958 22 C 1.716103 6.003507 10.142786 5.112760 5.861604 23 C 7.494041 3.588090 1.340450 4.989247 4.891878 24 C 3.982464 7.618120 11.112574 5.147315 6.596194 25 C 7.097006 5.173922 6.301231 4.035607 2.088803 26 C 4.707763 8.720746 12.419819 6.529063 7.777736 27 C 4.968328 8.014599 11.034723 4.831148 6.596764 28 C 6.081624 9.987676 13.517783 7.443181 8.781473 29 C 6.286889 9.374911 12.251162 6.001857 7.750707 30 C 6.760766 10.282409 13.442379 7.217974 8.770412 31 C 8.192103 11.674830 14.702781 8.445783 10.007711 32 H 2.776652 2.370472 6.075149 3.303774 4.076689 33 H 3.337900 3.902276 7.420185 2.565759 2.075213 34 H 3.338684 2.313483 6.390849 3.351786 2.059529 35 H 4.386693 4.978506 6.951275 2.528430 5.199201 36 H 4.789379 3.945033 5.471982 3.109162 5.151975 37 H 3.829607 4.646927 7.094310 3.846518 5.928549 38 H 5.213265 4.582862 6.354681 0.972400 2.490748 39 H 6.454317 4.491387 4.493804 2.326748 3.856758 40 H 6.945967 2.570734 2.607768 5.835693 5.079375 41 H 8.348577 5.191265 2.597027 4.752314 5.400494 42 H 5.815943 3.132128 5.825127 4.845564 2.128365 43 H 2.453218 6.811759 11.101077 6.152342 6.676719 44 H 8.044297 6.176464 6.755963 4.637006 3.129602 45 H 4.442047 8.712695 12.664827 7.040948 8.071724 46 H 4.895424 7.379609 10.105409 3.875989 5.879425 47 H 6.783431 10.855026 14.514984 8.490526 9.718253 48 H 7.107700 9.837736 12.361179 6.141208 8.011583 6 7 8 9 10 6 N 0.000000 7 N 5.127530 0.000000 8 N 6.974605 2.255207 0.000000 9 N 7.611385 10.683724 12.751768 0.000000 10 C 3.200751 2.981470 4.423492 10.326563 0.000000 11 C 2.490470 4.472255 5.863567 10.043046 1.558558 12 C 3.542978 2.429482 3.603141 10.337820 1.548945 13 C 4.650412 3.361982 4.201689 11.773998 1.536019 14 C 3.033246 5.406532 6.925685 10.123501 2.553374 15 C 1.296796 4.929696 6.484666 8.868314 2.546306 16 C 5.508267 4.199754 4.379267 12.879353 2.574754 17 C 5.473650 3.651659 4.517667 12.162327 2.547829 18 C 1.379048 6.023135 7.795251 6.865113 4.408486 19 C 6.841125 5.095158 4.850940 14.178280 3.864487 20 C 6.813193 4.640986 4.975593 13.519009 3.842108 21 C 6.042159 2.199896 1.322902 12.284104 3.533336 22 C 2.313749 6.499821 7.978135 7.767722 4.790057 23 C 7.379492 5.254586 5.111321 14.444936 4.328791 24 C 2.457353 6.731597 8.659816 5.389629 5.511439 25 C 6.437533 1.321988 1.355175 11.788228 4.084862 26 C 3.735594 7.966064 9.809834 4.831765 6.814767 27 C 2.838807 6.452404 8.555265 4.833234 5.539435 28 C 4.872917 8.810315 10.734171 3.509115 7.906570 29 C 4.221534 7.463771 9.596625 3.510561 6.832820 30 C 5.068341 8.587502 10.638033 2.595271 7.915590 31 C 6.469701 9.717165 11.783397 1.159827 9.236678 32 H 3.327569 4.962340 5.977433 10.938608 2.141266 33 H 2.953650 2.718883 4.199692 9.349450 2.163695 34 H 3.978896 3.304609 3.917325 10.979168 2.197514 35 H 2.804697 5.331909 7.108637 9.339589 2.827953 36 H 4.066916 5.511176 6.830760 11.085347 2.770621 37 H 3.275096 6.411635 7.883355 10.192901 3.500309 38 H 3.765307 1.996146 4.086640 9.639141 1.934734 39 H 5.243138 3.552164 4.839657 11.457840 2.711172 40 H 7.577124 5.915344 5.373664 15.021304 4.726319 41 H 7.552832 5.227854 5.582024 13.926090 4.710897 42 H 6.366256 3.227667 2.152016 12.879556 3.923525 43 H 3.356132 7.347502 8.724714 7.732922 5.806312 44 H 7.160572 2.101073 2.149842 11.988206 4.924122 45 H 4.091053 8.424203 10.120833 5.633835 7.123518 46 H 2.468014 5.638247 7.808020 5.651741 4.735056 47 H 5.836219 9.791394 11.655525 3.490587 8.895297 48 H 4.853895 7.547646 9.735418 3.492850 7.145021 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526253 2.528756 0.000000 14 C 1.532114 3.909994 3.078110 0.000000 15 C 1.507330 2.897081 3.869496 2.494696 0.000000 16 C 3.169944 3.087173 1.393689 3.847565 4.491772 17 C 3.562863 3.641474 1.394819 3.623487 4.909770 18 C 3.672238 4.402787 5.887661 4.292490 2.217508 19 C 4.449366 4.387760 2.448824 4.869609 5.830855 20 C 4.740698 4.801026 2.438337 4.686299 6.165439 21 C 4.828554 2.528758 3.455036 6.032545 5.410087 22 C 3.915560 4.544743 6.179270 4.770783 2.436449 23 C 5.074580 5.075572 2.792875 5.197089 6.527616 24 C 4.939419 5.512001 7.017440 5.350458 3.585204 25 C 5.612332 3.474294 4.081728 6.530768 6.170853 26 C 6.159596 6.691750 8.323205 6.587724 4.722716 27 C 5.221362 5.696108 7.002999 5.436059 4.123581 28 C 7.352504 7.803616 9.419783 7.672031 5.972106 29 C 6.582588 6.965310 8.270786 6.703677 5.508374 30 C 7.535452 7.923791 9.398122 7.723650 6.301570 31 C 8.916107 9.246858 10.699524 9.037497 7.718825 32 H 1.093566 2.823431 2.632581 2.150535 2.110573 33 H 2.842563 1.091703 3.462093 4.180642 2.622267 34 H 2.744911 1.089057 2.864846 4.224334 3.064515 35 H 2.166401 4.186607 3.544978 1.090471 2.752860 36 H 2.171144 4.246146 2.707709 1.092585 3.447078 37 H 2.163944 4.705921 4.019982 1.092507 2.726522 38 H 3.223697 2.422521 2.716314 3.776988 3.753580 39 H 3.747119 3.882960 2.129605 3.621580 4.933984 40 H 5.163910 5.067193 3.424240 5.653251 6.474376 41 H 5.620680 5.709983 3.422457 5.386040 7.020782 42 H 4.985382 2.864711 3.750265 6.271217 5.563172 43 H 4.950675 5.415563 7.178687 5.814342 3.496193 44 H 6.468057 4.457379 4.879940 7.254394 7.021525 45 H 6.339469 6.911405 8.605112 6.862671 4.847048 46 H 4.575682 5.048299 6.140525 4.718203 3.721248 47 H 8.288952 8.730178 10.411779 8.629172 6.866653 48 H 7.048910 7.364447 8.505961 7.056803 6.141191 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627972 6.794391 0.000000 19 C 1.383785 2.782824 7.989665 0.000000 20 C 2.755757 1.390590 8.133054 2.424285 0.000000 21 C 3.503132 4.153024 6.830221 4.224690 4.786063 22 C 6.652386 7.277867 1.367467 8.007327 8.547398 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896806 7.766722 1.475716 9.250559 9.139628 25 C 4.675767 4.180469 7.307004 5.288279 4.842662 26 C 9.120812 9.131340 2.510310 10.486275 10.498648 27 C 8.067693 7.524266 2.483250 9.374613 8.902693 28 C 10.308932 10.119090 3.780648 11.667215 11.499402 29 C 9.385757 8.689208 3.762905 10.674541 10.056099 30 C 10.429306 9.923376 4.269878 11.754478 11.300953 31 C 11.776661 11.142502 5.705297 13.086865 12.509677 32 H 2.753433 3.844326 4.310443 3.981218 4.814155 33 H 4.137567 4.473235 3.609997 5.461311 5.725486 34 H 2.924519 4.163916 4.685064 4.205077 5.162259 35 H 4.573151 3.832825 4.106374 5.595513 4.991228 36 H 3.389138 2.998901 5.355533 4.175102 3.850425 37 H 4.567133 4.625703 4.322649 5.534440 5.580565 38 H 3.998040 2.878844 4.908507 5.047143 4.192683 39 H 3.350037 1.083006 6.583917 3.865787 2.146102 40 H 2.151686 3.865191 8.644963 1.082420 3.409505 41 H 3.838781 2.163384 8.899939 3.399324 1.083100 42 H 3.403206 4.637615 7.079743 4.051961 5.151366 43 H 7.569217 8.314957 2.211931 8.913809 9.571530 44 H 5.560402 4.719846 8.034851 6.055907 5.273241 45 H 9.259942 9.533218 2.740592 10.625847 10.873236 46 H 7.289268 6.552388 2.671270 8.554113 7.922543 47 H 11.249151 11.154616 4.655521 12.615052 12.532635 48 H 9.710431 8.759422 4.630189 10.945433 10.094105 21 22 23 24 25 21 C 0.000000 22 C 6.879711 0.000000 23 C 4.794255 8.841029 0.000000 24 C 7.831709 2.538570 9.780703 0.000000 25 C 2.090241 7.712167 5.337696 8.008330 0.000000 26 C 8.956316 3.033325 11.088179 1.400292 9.210044 27 C 7.899184 3.763347 9.717088 1.400087 7.713851 28 C 9.984865 4.413438 12.185816 2.421515 10.026703 29 C 9.045155 4.946601 10.946913 2.421523 8.666708 30 C 10.026060 5.209407 12.123476 2.794360 9.781445 31 C 11.257053 6.620921 13.394929 4.229802 10.860610 32 H 4.832036 4.222212 4.842540 5.693606 5.970136 33 H 3.240700 3.837312 6.111863 4.603695 3.883706 34 H 2.645462 4.506819 5.150964 5.941797 4.135717 35 H 6.340953 4.877894 5.741583 4.913136 6.511718 36 H 6.021091 5.792354 4.342322 6.410434 6.494741 37 H 6.910488 4.659016 5.957927 5.393323 7.551698 38 H 3.707479 5.653474 5.091705 5.581004 3.188972 39 H 4.605848 7.257922 3.369882 7.385670 4.197513 40 H 4.711236 8.512583 2.161109 9.970317 6.014893 41 H 5.593943 9.417491 2.143793 9.809650 5.321467 42 H 1.080347 6.925061 4.875348 8.200780 3.149627 43 H 7.618083 1.079845 9.810922 2.943219 8.516098 44 H 3.134324 8.550964 5.900627 8.600405 1.080344 45 H 9.173128 2.746507 11.342642 2.161854 9.651634 46 H 7.210227 4.023741 8.801615 2.145956 6.906385 47 H 10.885098 5.077509 13.182003 3.404454 10.988990 48 H 9.312544 5.884871 11.087677 3.404659 8.695866 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805053 6.145925 8.074124 7.524353 8.389759 33 H 5.744726 4.810786 6.817058 6.048083 6.948053 34 H 7.008019 6.345569 8.214016 7.654766 8.499852 35 H 6.208031 4.753200 7.158084 5.933505 7.041422 36 H 7.668605 6.415638 8.736040 7.653672 8.731065 37 H 6.494428 5.650527 7.607828 6.897156 7.785059 38 H 6.940075 5.166904 7.779489 6.241456 7.477378 39 H 8.778619 6.965430 9.658678 8.037773 9.330822 40 H 11.148110 10.201876 12.377764 11.529024 12.553629 41 H 11.191355 9.445574 12.119482 10.520471 11.815842 42 H 9.257190 8.434593 10.368253 9.638489 10.542380 43 H 2.931354 4.299568 4.260161 5.300631 5.284883 44 H 9.805592 8.155589 10.514844 8.989120 10.142768 45 H 1.084376 3.401791 2.132085 3.872258 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394177 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796443 0.000000 33 H 8.261806 3.316122 0.000000 34 H 9.863812 2.595871 1.778730 0.000000 35 H 8.290688 3.058536 4.274446 4.726638 0.000000 36 H 10.018328 2.494292 4.741465 4.533667 1.776111 37 H 9.103940 2.475914 4.896142 4.856737 1.774528 38 H 8.643509 4.034868 2.566637 3.477958 3.475490 39 H 10.481060 4.297686 4.508462 4.620048 3.511438 40 H 13.912687 4.513630 6.141320 4.679880 6.473327 41 H 12.961091 5.788885 6.573285 6.162824 5.544995 42 H 11.821812 4.754451 3.634866 2.541870 6.739234 43 H 6.625182 5.158063 4.668429 5.281195 5.936033 44 H 11.126530 6.907389 4.773586 5.187333 7.119405 45 H 4.584069 6.830956 6.002386 7.062366 6.641899 46 H 4.598855 5.583456 4.264918 5.810456 3.948579 47 H 2.674809 8.949371 7.732848 9.072805 8.159156 48 H 2.675666 8.055513 6.498164 8.158020 6.177666 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975371 4.812365 0.000000 39 H 3.135359 4.678221 2.401707 0.000000 40 H 4.986873 6.192077 6.023741 4.948128 0.000000 41 H 4.510853 6.278303 4.741078 2.495394 4.297308 42 H 6.247463 7.042221 4.523977 5.261199 4.306504 43 H 6.831430 5.626122 6.641805 8.315976 9.351589 44 H 7.182071 8.308157 3.713301 4.573603 6.813144 45 H 7.950734 6.658921 7.493749 9.290988 11.200000 46 H 5.620629 5.092239 4.207877 5.937771 9.433607 47 H 9.705401 8.495319 8.826138 10.719873 13.288436 48 H 7.922128 7.343253 6.295900 8.002683 11.857149 41 42 43 44 45 41 H 0.000000 42 H 6.049611 0.000000 43 H 10.460680 7.595436 0.000000 44 H 5.553258 4.165320 9.357838 0.000000 45 H 11.635335 9.351903 2.297284 10.328783 0.000000 46 H 8.421675 7.814699 4.764774 7.318462 4.294074 47 H 13.172883 11.221979 4.718008 11.487146 2.455934 48 H 10.455773 9.999646 6.316599 8.895028 4.956298 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833379 0.0627949 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6006728253 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5585339225 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 -0.000000 0.000000 Rot= 1.000000 -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2847 221. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3450 3027. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000229 -0.000002868 -0.000002062 2 9 0.000000227 -0.000001903 -0.000000395 3 9 -0.000000519 0.000001527 0.000000079 4 8 -0.000000183 0.000001366 0.000000385 5 7 -0.000000300 -0.000000627 0.000002551 6 7 0.000000085 -0.000000416 -0.000001013 7 7 0.000000027 0.000000456 0.000003186 8 7 0.000000328 -0.000000710 0.000004427 9 7 -0.000000468 0.000001641 -0.000000104 10 6 -0.000000017 0.000000061 0.000000360 11 6 0.000000176 -0.000000265 -0.000001474 12 6 0.000000250 -0.000001117 0.000000931 13 6 -0.000000166 0.000000509 0.000000018 14 6 -0.000000223 0.000000995 -0.000002536 15 6 0.000000052 -0.000000904 -0.000001391 16 6 0.000000361 -0.000000494 0.000000071 17 6 -0.000000316 0.000001999 0.000000281 18 6 0.000000338 -0.000001156 -0.000001387 19 6 -0.000000411 -0.000000180 -0.000000461 20 6 -0.000000437 0.000002220 0.000000415 21 6 0.000000443 -0.000001603 0.000003440 22 6 0.000000444 -0.000002522 -0.000001791 23 6 0.000000402 0.000001259 0.000000382 24 6 0.000000071 -0.000000709 -0.000001204 25 6 0.000000036 0.000000353 0.000004551 26 6 0.000000093 -0.000001274 -0.000001680 27 6 -0.000000123 0.000000768 -0.000000410 28 6 -0.000000082 -0.000000822 -0.000001353 29 6 -0.000000180 0.000001317 -0.000000116 30 6 -0.000000158 0.000000579 -0.000000620 31 6 0.000000199 0.000001277 -0.000000504 32 1 0.000000216 -0.000001277 -0.000001773 33 1 0.000000205 -0.000001155 0.000001343 34 1 0.000000221 -0.000002109 0.000000821 35 1 -0.000000293 0.000001758 -0.000002199 36 1 -0.000000286 0.000001406 -0.000002576 37 1 -0.000000105 0.000000560 -0.000003681 38 1 -0.000000087 0.000001585 0.000001559 39 1 -0.000000417 0.000002694 0.000000575 40 1 0.000000234 -0.000001035 -0.000000273 41 1 -0.000000473 0.000003381 0.000000648 42 1 0.000000226 -0.000002309 0.000003027 43 1 0.000000540 -0.000003511 -0.000001798 44 1 -0.000000188 0.000001316 0.000005259 45 1 0.000000348 -0.000002548 -0.000001887 46 1 -0.000000196 0.000001428 -0.000000287 47 1 0.000000231 -0.000001452 -0.000001504 48 1 -0.000000354 0.000002512 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005259 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000098 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 91 DE= 5.14D-11 DEPred=-1.70D-11 R=-3.02D+00 Trust test=-3.02D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00152 0.00295 0.00339 0.00432 0.00607 Eigenvalues --- 0.00885 0.01050 0.01180 0.01485 0.01533 Eigenvalues --- 0.01779 0.01881 0.01965 0.02095 0.02102 Eigenvalues --- 0.02152 0.02163 0.02179 0.02196 0.02210 Eigenvalues --- 0.02212 0.02218 0.02223 0.02250 0.02265 Eigenvalues --- 0.02275 0.02284 0.02308 0.02325 0.02482 Eigenvalues --- 0.02520 0.02752 0.02818 0.03028 0.03912 Eigenvalues --- 0.04968 0.05196 0.05364 0.05541 0.05620 Eigenvalues --- 0.05694 0.05961 0.06385 0.06476 0.07021 Eigenvalues --- 0.07881 0.08267 0.08390 0.09333 0.12425 Eigenvalues --- 0.14392 0.15032 0.15223 0.15922 0.15996 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16017 Eigenvalues --- 0.16034 0.16092 0.16140 0.16321 0.17128 Eigenvalues --- 0.17635 0.19628 0.20634 0.21972 0.22158 Eigenvalues --- 0.22761 0.23229 0.23293 0.24059 0.24091 Eigenvalues --- 0.24254 0.24702 0.24870 0.24998 0.25187 Eigenvalues --- 0.25439 0.25904 0.26047 0.26538 0.27594 Eigenvalues --- 0.28625 0.29276 0.29889 0.31066 0.32145 Eigenvalues --- 0.32694 0.32946 0.33309 0.34514 0.34557 Eigenvalues --- 0.34639 0.34706 0.34885 0.35085 0.35253 Eigenvalues --- 0.35484 0.35493 0.35512 0.35613 0.35659 Eigenvalues --- 0.35725 0.35791 0.35999 0.36057 0.36262 Eigenvalues --- 0.36295 0.40196 0.42040 0.42296 0.42596 Eigenvalues --- 0.43258 0.43562 0.44719 0.45943 0.46376 Eigenvalues --- 0.46741 0.47098 0.47536 0.47844 0.47912 Eigenvalues --- 0.48383 0.48876 0.49584 0.50209 0.52118 Eigenvalues --- 0.52408 0.53548 0.55008 0.56499 0.61018 Eigenvalues --- 0.64417 0.66163 1.28194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.34754946D-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: 0.36267 0.63733 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 0.00000 -0.00000 3.29908 R2 3.24296 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 -0.00000 0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 -0.00000 0.00000 -0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 0.00000 -0.00000 0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 -0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 -0.00000 0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 -0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 -0.00000 0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 -0.00000 -0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 0.00000 0.00000 1.87569 A3 2.09721 -0.00000 -0.00000 0.00000 -0.00000 2.09721 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 0.00000 -0.00000 0.00000 -0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 -0.00000 -0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 0.00000 -0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 -0.00000 0.00000 1.92490 A13 1.91008 -0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 -0.00000 -0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 -0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 0.00000 0.00000 -0.00000 0.00000 1.95992 A17 1.85630 0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 0.00000 -0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 -0.00000 -0.00000 -0.00000 1.87472 A21 1.93250 -0.00000 -0.00000 0.00000 0.00000 1.93250 A22 1.89715 0.00000 -0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 0.00000 -0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A25 1.94837 0.00000 -0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 -0.00000 0.00000 -0.00000 0.00000 1.90769 A27 2.14558 -0.00000 -0.00000 0.00000 -0.00000 2.14558 A28 2.10632 0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 0.00000 0.00000 0.00000 0.00000 2.03128 A30 1.92431 -0.00000 -0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 -0.00000 -0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 -0.00000 -0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 -0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 -0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 -0.00000 -0.00000 -0.00000 -0.00000 2.11377 A38 2.18366 0.00000 0.00000 0.00000 0.00000 2.18366 A39 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A40 2.04210 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 A41 2.15879 -0.00000 -0.00000 -0.00000 -0.00000 2.15878 A42 2.13251 -0.00000 -0.00000 -0.00000 -0.00000 2.13251 A43 2.05890 0.00000 -0.00000 -0.00000 -0.00000 2.05890 A44 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A45 2.00355 -0.00000 0.00000 -0.00000 0.00000 2.00355 A46 2.07296 0.00000 0.00000 -0.00000 0.00000 2.07296 A47 2.20659 0.00000 -0.00000 0.00000 -0.00000 2.20659 A48 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 A49 2.11199 -0.00000 -0.00000 -0.00000 -0.00000 2.11199 A50 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A51 2.06676 0.00000 -0.00000 -0.00000 -0.00000 2.06676 A52 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A53 2.09606 -0.00000 -0.00000 -0.00000 -0.00000 2.09606 A54 1.92810 -0.00000 -0.00000 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2.10697 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.09931 -0.00000 0.00000 0.00000 0.00000 2.09931 A75 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A76 2.09973 -0.00000 -0.00000 -0.00000 -0.00000 2.09973 A77 2.09460 -0.00000 -0.00000 -0.00000 -0.00000 2.09460 A78 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A79 2.10003 -0.00000 -0.00000 -0.00000 -0.00000 2.10003 A80 2.09408 -0.00000 -0.00000 -0.00000 -0.00000 2.09408 A81 2.09658 -0.00000 -0.00000 -0.00000 -0.00000 2.09658 A82 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A83 2.09412 0.00000 -0.00000 -0.00000 -0.00000 2.09412 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D1 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14068 -0.00000 -0.00000 0.00000 -0.00000 3.14068 D3 -0.00551 0.00000 -0.00000 0.00000 0.00000 -0.00551 D4 3.12242 0.00000 -0.00000 0.00000 -0.00000 3.12242 D5 -2.83879 -0.00000 0.00001 0.00000 0.00001 -2.83878 D6 -0.75327 0.00000 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0.00000 -0.00000 0.00000 3.14063 D116 0.00087 -0.00000 0.00000 0.00000 0.00000 0.00087 D117 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D119 3.13339 -0.00000 -0.00000 0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 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 0.000025 0.000004 NO Predicted change in Energy=-3.724507D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758882 -1.708858 2.595365 2 9 0 -3.549902 -0.981888 1.771354 3 9 0 -6.992973 -0.952896 -1.393291 4 8 0 -0.814895 0.231216 -1.270357 5 7 0 -2.111741 2.017690 0.699455 6 7 0 1.553710 -1.055947 0.250848 7 7 0 -1.844009 2.724652 -0.422994 8 7 0 -3.651482 3.571094 0.627024 9 7 0 8.626141 1.001683 -1.667503 10 6 0 -1.512633 -0.224609 -0.138023 11 6 0 -0.879753 -1.584671 0.284819 12 6 0 -1.359987 0.815566 0.999503 13 6 0 -2.998399 -0.432614 -0.467551 14 6 0 -0.817416 -2.562677 -0.892887 15 6 0 0.487350 -1.413732 0.896253 16 6 0 -3.943223 -0.796323 0.490255 17 6 0 -3.470651 -0.255233 -1.767949 18 6 0 2.655986 -0.987357 1.076714 19 6 0 -5.286857 -0.977092 0.213067 20 6 0 -4.810284 -0.426541 -2.099275 21 6 0 -3.195504 2.528511 1.301691 22 6 0 2.413455 -1.305251 2.384418 23 6 0 -5.696578 -0.784503 -1.096958 24 6 0 3.950461 -0.574593 0.500781 25 6 0 -2.794234 3.643736 -0.420043 26 6 0 5.148899 -0.723906 1.209490 27 6 0 3.985181 -0.018255 -0.783558 28 6 0 6.353257 -0.318211 0.657528 29 6 0 5.184402 0.388914 -1.346599 30 6 0 6.374181 0.241636 -0.625184 31 6 0 7.619631 0.661784 -1.202095 32 1 0 -1.533288 -2.001979 1.055944 33 1 0 -0.304803 1.077920 1.097351 34 1 0 -1.724119 0.427679 1.949765 35 1 0 -0.155890 -2.177004 -1.669268 36 1 0 -1.812393 -2.713194 -1.318454 37 1 0 -0.436359 -3.529160 -0.554836 38 1 0 -1.006739 1.179350 -1.369351 39 1 0 -2.756413 0.018072 -2.534806 40 1 0 -5.984389 -1.255974 0.992366 41 1 0 -5.164696 -0.286443 -3.113114 42 1 0 -3.603716 2.118363 2.213990 43 1 0 3.097928 -1.312008 3.219592 44 1 0 -2.863471 4.390525 -1.197638 45 1 0 5.150317 -1.171819 2.197035 46 1 0 3.058075 0.092192 -1.333386 47 1 0 7.277063 -0.438467 1.211761 48 1 0 5.203479 0.821435 -2.340477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446696 0.000000 3 F 8.750549 4.676596 0.000000 4 O 4.602658 4.266602 6.291731 0.000000 5 N 5.071696 3.494960 6.085260 2.958625 0.000000 6 N 2.560235 5.325813 8.703998 3.095342 4.804583 7 N 5.961672 4.632890 6.401379 2.827424 1.353280 8 N 7.155667 4.695684 5.976095 4.775046 2.188404 9 N 9.349484 12.806886 15.743325 9.480744 11.042503 10 C 3.851517 2.893036 5.669235 1.405986 2.467428 11 C 2.835343 3.114937 6.370765 2.391699 3.829716 12 C 3.661843 2.936380 6.370514 2.406420 1.449229 13 C 5.012725 2.370349 4.133316 2.419268 2.855181 14 C 3.921942 4.130806 6.401508 2.819278 5.019023 15 C 1.745798 4.153516 7.836428 3.015940 4.309137 16 C 5.232017 1.352905 3.587928 3.733902 3.364039 17 C 6.248238 3.613997 3.610243 2.745409 3.619517 18 C 2.534929 6.244646 9.960146 4.363562 5.648349 19 C 6.539249 2.333515 2.343459 4.864052 4.391658 20 C 7.395917 4.108375 2.353634 4.133144 4.592308 21 C 5.938522 3.559365 5.814111 4.190500 1.340958 22 C 1.716103 6.003503 10.142787 5.112764 5.861607 23 C 7.494041 3.588090 1.340451 4.989247 4.891875 24 C 3.982463 7.618116 11.112576 5.147317 6.596187 25 C 7.097012 5.173939 6.301241 4.035605 2.088803 26 C 4.707763 8.720745 12.419821 6.529069 7.777749 27 C 4.968326 8.014590 11.034726 4.831143 6.596731 28 C 6.081624 9.987675 13.517786 7.443186 8.781479 29 C 6.286887 9.374902 12.251166 6.001853 7.750673 30 C 6.760764 10.282404 13.442384 7.217975 8.770399 31 C 8.192102 11.674825 14.702787 8.445785 10.007696 32 H 2.776649 2.370470 6.075152 3.303774 4.076694 33 H 3.337904 3.902276 7.420183 2.565763 2.075214 34 H 3.338695 2.313481 6.390839 3.351786 2.059529 35 H 4.386692 4.978504 6.951280 2.528426 5.199198 36 H 4.789377 3.945032 5.471988 3.109158 5.151973 37 H 3.829604 4.646925 7.094316 3.846516 5.928549 38 H 5.213265 4.582866 6.354687 0.972400 2.490744 39 H 6.454319 4.491387 4.493804 2.326747 3.856750 40 H 6.945963 2.570733 2.607769 5.835693 5.079378 41 H 8.348579 5.191265 2.597027 4.752314 5.400486 42 H 5.815955 3.132152 5.825132 4.845567 2.128366 43 H 2.453219 6.811756 11.101078 6.152347 6.676723 44 H 8.044301 6.176482 6.755976 4.637004 3.129602 45 H 4.442047 8.712698 12.664827 7.040957 8.071753 46 H 4.895422 7.379595 10.105412 3.875977 5.879369 47 H 6.783431 10.855028 14.514987 8.490534 9.718271 48 H 7.107697 9.837724 12.361183 6.141201 8.011533 6 7 8 9 10 6 N 0.000000 7 N 5.127522 0.000000 8 N 6.974599 2.255207 0.000000 9 N 7.611386 10.683702 12.751736 0.000000 10 C 3.200750 2.981469 4.423497 10.326561 0.000000 11 C 2.490471 4.472254 5.863574 10.043048 1.558558 12 C 3.542975 2.429482 3.603141 10.337810 1.548945 13 C 4.650412 3.361983 4.201701 11.773998 1.536020 14 C 3.033250 5.406528 6.925692 10.123510 2.553372 15 C 1.296796 4.929693 6.484667 8.868315 2.546306 16 C 5.508266 4.199760 4.379286 12.879350 2.574754 17 C 5.473653 3.651655 4.517673 12.162332 2.547829 18 C 1.379048 6.023129 7.795245 6.865112 4.408487 19 C 6.841126 5.095163 4.850960 14.178280 3.864487 20 C 6.813197 4.640983 4.975601 13.519016 3.842108 21 C 6.042155 2.199896 1.322903 12.284080 3.533341 22 C 2.313749 6.499822 7.978135 7.767720 4.790059 23 C 7.379494 5.254587 5.111336 14.444940 4.328791 24 C 2.457353 6.731587 8.659803 5.389629 5.511438 25 C 6.437525 1.321988 1.355174 11.788197 4.084866 26 C 3.735590 7.966073 9.809842 4.831766 6.814771 27 C 2.838812 6.452365 8.555220 4.833234 5.539428 28 C 4.872915 8.810319 10.734171 3.509116 7.906573 29 C 4.221538 7.463731 9.596577 3.510561 6.832814 30 C 5.068342 8.587485 10.638008 2.595271 7.915588 31 C 6.469702 9.717145 11.783367 1.159827 9.236677 32 H 3.327569 4.962343 5.977446 10.938609 2.141268 33 H 2.953646 2.718884 4.199688 9.349439 2.163696 34 H 3.978897 3.304609 3.917324 10.979162 2.197513 35 H 2.804701 5.331902 7.108639 9.339600 2.827952 36 H 4.066919 5.511172 6.830769 11.085357 2.770619 37 H 3.275101 6.411632 7.883363 10.192913 3.500308 38 H 3.765301 1.996140 4.086639 9.639131 1.934735 39 H 5.243142 3.552155 4.839657 11.457846 2.711172 40 H 7.577123 5.915350 5.373687 15.021302 4.726319 41 H 7.552837 5.227849 5.582028 13.926100 4.710898 42 H 6.366256 3.227668 2.152016 12.879534 3.923533 43 H 3.356132 7.347503 8.724714 7.732918 5.806314 44 H 7.160563 2.101074 2.149841 11.988170 4.924126 45 H 4.091046 8.424229 10.120861 5.633837 7.123525 46 H 2.468023 5.638182 7.807952 5.651741 4.735043 47 H 5.836215 9.791409 11.655539 3.490588 8.895302 48 H 4.853900 7.547587 9.735349 3.492849 7.145011 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532114 3.909994 3.078111 0.000000 15 C 1.507330 2.897082 3.869496 2.494697 0.000000 16 C 3.169944 3.087172 1.393689 3.847566 4.491771 17 C 3.562866 3.641470 1.394819 3.623491 4.909772 18 C 3.672238 4.402786 5.887662 4.292492 2.217508 19 C 4.449367 4.387758 2.448824 4.869612 5.830855 20 C 4.740701 4.801022 2.438337 4.686304 6.165441 21 C 4.828560 2.528759 3.455044 6.032551 5.410090 22 C 3.915560 4.544747 6.179271 4.770784 2.436449 23 C 5.074582 5.075568 2.792875 5.197093 6.527617 24 C 4.939419 5.511998 7.017441 5.350461 3.585204 25 C 5.612335 3.474294 4.081736 6.530770 6.170852 26 C 6.159593 6.691761 8.323208 6.587715 4.722713 27 C 5.221367 5.696085 7.002996 5.436081 4.123584 28 C 7.352501 7.803623 9.419786 7.672025 5.972104 29 C 6.582593 6.965288 8.270784 6.703697 5.508376 30 C 7.535453 7.923784 9.398123 7.723658 6.301570 31 C 8.916109 9.246849 10.699525 9.037506 7.718825 32 H 1.093567 2.823434 2.632583 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180641 2.622265 34 H 2.744913 1.089057 2.864840 4.224336 3.064519 35 H 2.166401 4.186605 3.544979 1.090471 2.752861 36 H 2.171144 4.246145 2.707709 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223696 2.422518 2.716318 3.776987 3.753577 39 H 3.747122 3.882956 2.129605 3.621584 4.933987 40 H 5.163910 5.067191 3.424239 5.653253 6.474375 41 H 5.620683 5.709979 3.422457 5.386046 7.020786 42 H 4.985392 2.864713 3.750274 6.271227 5.563178 43 H 4.950675 5.415568 7.178688 5.814342 3.496194 44 H 6.468059 4.457379 4.879950 7.254395 7.021523 45 H 6.339461 6.911428 8.605116 6.862648 4.847042 46 H 4.575691 5.048258 6.140519 4.718241 3.721253 47 H 8.288947 8.730193 10.411784 8.629160 6.866650 48 H 7.048918 7.364414 8.505957 7.056834 6.141194 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627970 6.794394 0.000000 19 C 1.383786 2.782825 7.989665 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503146 4.153026 6.830217 4.224703 4.786065 22 C 6.652385 7.277870 1.367467 8.007326 8.547400 23 C 2.365087 2.384347 8.633153 1.386047 1.385025 24 C 7.896804 7.766725 1.475716 9.250558 9.139631 25 C 4.675782 4.180472 7.306996 5.288294 4.842667 26 C 9.120813 9.131344 2.510310 10.486276 10.498652 27 C 8.067687 7.524268 2.483250 9.374611 8.902697 28 C 10.308932 10.119095 3.780647 11.667216 11.499407 29 C 9.385752 8.689211 3.762905 10.674539 10.056104 30 C 10.429304 9.923381 4.269877 11.754478 11.300958 31 C 11.776660 11.142507 5.705297 13.086865 12.509683 32 H 2.753434 3.844329 4.310442 3.981220 4.814158 33 H 4.137565 4.473235 3.609995 5.461309 5.725485 34 H 2.924512 4.163909 4.685068 4.205069 5.162250 35 H 4.573151 3.832829 4.106377 5.595516 4.991233 36 H 3.389138 2.998905 5.355535 4.175106 3.850430 37 H 4.567134 4.625707 4.322652 5.534443 5.580570 38 H 3.998044 2.878849 4.908503 5.047149 4.192688 39 H 3.350037 1.083006 6.583922 3.865787 2.146102 40 H 2.151686 3.865191 8.644960 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403222 4.637618 7.079743 4.051975 5.151368 43 H 7.569215 8.314960 2.211931 8.913808 9.571532 44 H 5.560417 4.719851 8.034843 6.055924 5.273249 45 H 9.259945 9.533222 2.740590 10.625849 10.873238 46 H 7.289259 6.552389 2.671271 8.554109 7.922547 47 H 11.249153 11.154622 4.655520 12.615054 12.532640 48 H 9.710425 8.759426 4.630189 10.945431 10.094111 21 22 23 24 25 21 C 0.000000 22 C 6.879713 0.000000 23 C 4.794262 8.841029 0.000000 24 C 7.831699 2.538569 9.780705 0.000000 25 C 2.090241 7.712166 5.337706 8.008316 0.000000 26 C 8.956326 3.033327 11.088181 1.400292 9.210051 27 C 7.899146 3.763343 9.717089 1.400087 7.713806 28 C 9.984869 4.413438 12.185819 2.421515 10.026704 29 C 9.045116 4.946597 10.946915 2.421522 8.666660 30 C 10.026041 5.209405 12.123479 2.794359 9.781421 31 C 11.257031 6.620919 13.394933 4.229803 10.860582 32 H 4.832048 4.222210 4.842542 5.693605 5.970144 33 H 3.240697 3.837314 6.111861 4.603690 3.883705 34 H 2.645462 4.506828 5.150954 5.941798 4.135717 35 H 6.340955 4.877895 5.741587 4.913141 6.511715 36 H 6.021098 5.792354 4.342327 6.410438 6.494745 37 H 6.910496 4.659016 5.957931 5.393327 7.551700 38 H 3.707478 5.653473 5.091710 5.580998 3.188969 39 H 4.605845 7.257926 3.369882 7.385675 4.197510 40 H 4.711251 8.512580 2.161110 9.970314 6.014910 41 H 5.593942 9.417495 2.143793 9.809656 5.321468 42 H 1.080347 6.925066 4.875354 8.200774 3.149627 43 H 7.618085 1.079845 9.810923 2.943217 8.516098 44 H 3.134324 8.550962 5.900640 8.600389 1.080344 45 H 9.173157 2.746512 11.342643 2.161853 9.651661 46 H 7.210168 4.023736 8.801616 2.145956 6.906315 47 H 10.885113 5.077511 13.182006 3.404454 10.989003 48 H 9.312487 5.884867 11.087679 3.404658 8.695797 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805048 6.145928 8.074120 7.524357 8.389759 33 H 5.744739 4.810757 6.817067 6.048057 6.948045 34 H 7.008034 6.345551 8.214027 7.654748 8.499849 35 H 6.208022 4.753225 7.158079 5.933529 7.041431 36 H 7.668596 6.415659 8.736035 7.653692 8.731073 37 H 6.494414 5.650556 7.607819 6.897184 7.785069 38 H 6.940078 5.166883 7.779490 6.241436 7.477370 39 H 8.778624 6.965435 9.658684 8.037779 9.330829 40 H 11.148109 10.201871 12.377763 11.529019 12.553626 41 H 11.191360 9.445581 12.119488 10.520480 11.815851 42 H 9.257202 8.434560 10.368259 9.638454 10.542364 43 H 2.931358 4.299561 4.260161 5.300623 5.284879 44 H 9.805598 8.155541 10.514843 8.989068 10.142741 45 H 1.084376 3.401791 2.132086 3.872258 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261797 3.316122 0.000000 34 H 9.863807 2.595876 1.778730 0.000000 35 H 8.290700 3.058536 4.274445 4.726639 0.000000 36 H 10.018338 2.494292 4.741464 4.533666 1.776111 37 H 9.103951 2.475914 4.896142 4.856740 1.774527 38 H 8.643501 4.034869 2.566636 3.477956 3.475486 39 H 10.481067 4.297688 4.508462 4.620041 3.511443 40 H 13.912685 4.513630 6.141317 4.679871 6.473329 41 H 12.961101 5.788888 6.573283 6.162814 5.545001 42 H 11.821793 4.754468 3.634863 2.541872 6.739241 43 H 6.625178 5.158062 4.668431 5.281204 5.936035 44 H 11.126498 6.907397 4.773585 5.187332 7.119401 45 H 4.584070 6.830947 6.002414 7.062394 6.641878 46 H 4.598855 5.583464 4.264867 5.810423 3.948625 47 H 2.674810 8.949365 7.732866 9.072824 8.159144 48 H 2.675666 8.055519 6.498125 8.157992 6.177702 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975370 4.812363 0.000000 39 H 3.135362 4.678225 2.401710 0.000000 40 H 4.986876 6.192079 6.023746 4.948128 0.000000 41 H 4.510860 6.278309 4.741083 2.495395 4.297308 42 H 6.247475 7.042235 4.523978 5.261198 4.306520 43 H 6.831430 5.626123 6.641804 8.315980 9.351585 44 H 7.182074 8.308158 3.713299 4.573601 6.813164 45 H 7.950713 6.658889 7.493760 9.290992 11.199999 46 H 5.620665 5.092288 4.207840 5.937775 9.433601 47 H 9.705389 8.495300 8.826145 10.719880 13.288437 48 H 7.922159 7.343294 6.295871 8.002690 11.857144 41 42 43 44 45 41 H 0.000000 42 H 6.049611 0.000000 43 H 10.460684 7.595441 0.000000 44 H 5.553262 4.165320 9.357836 0.000000 45 H 11.635337 9.351935 2.297298 10.328808 0.000000 46 H 8.421683 7.814647 4.764765 7.318388 4.294074 47 H 13.172889 11.221996 4.718011 11.487158 2.455935 48 H 10.455784 9.999594 6.316589 8.894953 4.956298 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833376 0.0627950 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6004614524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5583225823 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2402 918. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1329 231. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000472 -0.000002857 -0.000001874 2 9 0.000000263 -0.000001894 -0.000000448 3 9 -0.000000245 0.000001533 0.000000158 4 8 -0.000000176 0.000001421 0.000000508 5 7 -0.000000029 -0.000000620 0.000002608 6 7 -0.000000046 -0.000000306 -0.000001383 7 7 0.000000037 0.000000463 0.000003542 8 7 -0.000000096 -0.000000629 0.000004700 9 7 -0.000000167 0.000001692 -0.000000204 10 6 -0.000000144 0.000000169 0.000000070 11 6 -0.000000014 -0.000000322 -0.000001475 12 6 0.000000122 -0.000001019 0.000001210 13 6 -0.000000151 0.000000485 0.000000073 14 6 -0.000000168 0.000000961 -0.000002538 15 6 0.000000163 -0.000000963 -0.000001471 16 6 0.000000154 -0.000000475 -0.000000253 17 6 -0.000000147 0.000001889 0.000000528 18 6 0.000000100 -0.000001280 -0.000001354 19 6 0.000000128 -0.000000219 0.000000001 20 6 -0.000000281 0.000002309 0.000000331 21 6 0.000000458 -0.000001685 0.000003362 22 6 0.000000298 -0.000002617 -0.000001567 23 6 -0.000000266 0.000001211 0.000000118 24 6 0.000000134 -0.000000584 -0.000001133 25 6 0.000000165 0.000000367 0.000004152 26 6 0.000000315 -0.000001357 -0.000001399 27 6 -0.000000097 0.000000798 -0.000000687 28 6 0.000000108 -0.000000697 -0.000001352 29 6 -0.000000024 0.000001325 -0.000000260 30 6 -0.000000008 0.000000614 -0.000000703 31 6 -0.000000503 0.000001097 -0.000000233 32 1 0.000000159 -0.000001138 -0.000001833 33 1 0.000000164 -0.000001215 0.000001305 34 1 0.000000342 -0.000002098 0.000000811 35 1 -0.000000284 0.000001767 -0.000002224 36 1 -0.000000203 0.000001420 -0.000002532 37 1 -0.000000120 0.000000577 -0.000003634 38 1 -0.000000171 0.000001395 0.000001518 39 1 -0.000000440 0.000002721 0.000000555 40 1 0.000000120 -0.000001038 -0.000000321 41 1 -0.000000505 0.000003378 0.000000574 42 1 0.000000384 -0.000002332 0.000002883 43 1 0.000000494 -0.000003529 -0.000001809 44 1 -0.000000166 0.000001344 0.000005240 45 1 0.000000316 -0.000002396 -0.000001958 46 1 -0.000000221 0.000001332 -0.000000295 47 1 0.000000148 -0.000001370 -0.000001488 48 1 -0.000000375 0.000002373 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005240 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000073 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 92 DE= -3.09D-11 DEPred=-3.72D-11 R= 8.30D-01 Trust test= 8.30D-01 RLast= 8.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00110 0.00296 0.00316 0.00572 0.00633 Eigenvalues --- 0.00933 0.01049 0.01282 0.01484 0.01599 Eigenvalues --- 0.01776 0.01869 0.01964 0.02091 0.02102 Eigenvalues --- 0.02154 0.02163 0.02185 0.02203 0.02208 Eigenvalues --- 0.02214 0.02218 0.02223 0.02250 0.02268 Eigenvalues --- 0.02275 0.02284 0.02318 0.02346 0.02492 Eigenvalues --- 0.02521 0.02741 0.02820 0.02999 0.03912 Eigenvalues --- 0.04964 0.05293 0.05359 0.05566 0.05622 Eigenvalues --- 0.05689 0.05922 0.06343 0.06468 0.06916 Eigenvalues --- 0.07896 0.08274 0.08440 0.09340 0.12446 Eigenvalues --- 0.14405 0.15276 0.15390 0.15917 0.15988 Eigenvalues --- 0.16001 0.16003 0.16006 0.16007 0.16021 Eigenvalues --- 0.16026 0.16075 0.16140 0.16391 0.17092 Eigenvalues --- 0.17734 0.19898 0.20151 0.21973 0.22074 Eigenvalues --- 0.22798 0.23061 0.23298 0.24033 0.24119 Eigenvalues --- 0.24279 0.24680 0.24873 0.24997 0.25135 Eigenvalues --- 0.25495 0.25903 0.26097 0.26596 0.27630 Eigenvalues --- 0.28801 0.29190 0.29860 0.31154 0.32124 Eigenvalues --- 0.32666 0.32950 0.33366 0.34513 0.34547 Eigenvalues --- 0.34633 0.34700 0.34883 0.35062 0.35226 Eigenvalues --- 0.35476 0.35489 0.35502 0.35639 0.35663 Eigenvalues --- 0.35724 0.35850 0.35986 0.36059 0.36235 Eigenvalues --- 0.36385 0.40121 0.42084 0.42186 0.42647 Eigenvalues --- 0.43211 0.43550 0.44501 0.45920 0.46359 Eigenvalues --- 0.46718 0.47330 0.47512 0.47872 0.47940 Eigenvalues --- 0.48514 0.48844 0.49703 0.50165 0.52138 Eigenvalues --- 0.52386 0.53518 0.55156 0.56541 0.61278 Eigenvalues --- 0.64718 0.66463 1.28245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.35559874D-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: 0.49632 0.50368 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 -0.00000 0.00000 -0.00000 2.53308 R5 2.65693 0.00000 -0.00000 0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 -0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 -0.00000 0.00000 2.19176 R16 2.94525 -0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 -0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 -0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 -0.00000 0.00000 2.62783 R31 2.04658 -0.00000 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D114 -3.13860 -0.00000 -0.00000 0.00000 -0.00000 -3.13860 D115 3.14063 0.00000 -0.00000 -0.00000 -0.00000 3.14063 D116 0.00087 0.00000 -0.00000 0.00000 -0.00000 0.00087 D117 -0.00146 0.00000 0.00000 -0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D119 3.13338 0.00000 0.00000 -0.00000 0.00000 3.13339 D120 -0.00525 0.00000 0.00000 -0.00000 0.00000 -0.00525 D121 0.00344 0.00000 -0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.577913D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758883 -1.708850 2.595366 2 9 0 -3.549905 -0.981892 1.771350 3 9 0 -6.992967 -0.952899 -1.393303 4 8 0 -0.814893 0.231228 -1.270349 5 7 0 -2.111748 2.017691 0.699467 6 7 0 1.553712 -1.055943 0.250848 7 7 0 -1.844016 2.724659 -0.422977 8 7 0 -3.651503 3.571082 0.627031 9 7 0 8.626147 1.001661 -1.667514 10 6 0 -1.512633 -0.224602 -0.138018 11 6 0 -0.879751 -1.584665 0.284820 12 6 0 -1.359991 0.815568 0.999512 13 6 0 -2.998398 -0.432610 -0.467552 14 6 0 -0.817413 -2.562668 -0.892889 15 6 0 0.487352 -1.413726 0.896254 16 6 0 -3.943223 -0.796324 0.490251 17 6 0 -3.470646 -0.255226 -1.767950 18 6 0 2.655988 -0.987353 1.076714 19 6 0 -5.286856 -0.977096 0.213060 20 6 0 -4.810279 -0.426536 -2.099280 21 6 0 -3.195520 2.528500 1.301697 22 6 0 2.413457 -1.305245 2.384418 23 6 0 -5.696574 -0.784503 -1.096966 24 6 0 3.950464 -0.574594 0.500780 25 6 0 -2.794249 3.643734 -0.420030 26 6 0 5.148900 -0.723889 1.209496 27 6 0 3.985188 -0.018279 -0.783569 28 6 0 6.353259 -0.318199 0.657532 29 6 0 5.184409 0.388885 -1.346613 30 6 0 6.374185 0.241624 -0.625190 31 6 0 7.619636 0.661767 -1.202104 32 1 0 -1.533287 -2.001976 1.055943 33 1 0 -0.304809 1.077925 1.097361 34 1 0 -1.724123 0.427677 1.949772 35 1 0 -0.155888 -2.176992 -1.669270 36 1 0 -1.812390 -2.713185 -1.318457 37 1 0 -0.436355 -3.529151 -0.554841 38 1 0 -1.006738 1.179362 -1.369340 39 1 0 -2.756407 0.018083 -2.534805 40 1 0 -5.984389 -1.255981 0.992356 41 1 0 -5.164688 -0.286436 -3.113120 42 1 0 -3.603734 2.118345 2.213993 43 1 0 3.097929 -1.312002 3.219593 44 1 0 -2.863488 4.390526 -1.197623 45 1 0 5.150316 -1.171783 2.197049 46 1 0 3.058083 0.092155 -1.333404 47 1 0 7.277062 -0.438441 1.211771 48 1 0 5.203489 0.821388 -2.340498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446698 0.000000 3 F 8.750550 4.676596 0.000000 4 O 4.602654 4.266601 6.291731 0.000000 5 N 5.071692 3.494957 6.085260 2.958625 0.000000 6 N 2.560235 5.325816 8.703998 3.095341 4.804590 7 N 5.961668 4.632888 6.401380 2.827425 1.353280 8 N 7.155664 4.695674 5.976080 4.775042 2.188404 9 N 9.349484 12.806894 15.743324 9.480746 11.042523 10 C 3.851515 2.893035 5.669235 1.405986 2.467428 11 C 2.835343 3.114936 6.370764 2.391699 3.829715 12 C 3.661839 2.936379 6.370515 2.406419 1.449229 13 C 5.012725 2.370349 4.133316 2.419268 2.855180 14 C 3.921944 4.130804 6.401503 2.819279 5.019023 15 C 1.745798 4.153519 7.836428 3.015938 4.309138 16 C 5.232019 1.352905 3.587928 3.733902 3.364038 17 C 6.248237 3.613997 3.610243 2.745409 3.619517 18 C 2.534929 6.244650 9.960146 4.363560 5.648355 19 C 6.539252 2.333515 2.343459 4.864052 4.391657 20 C 7.395918 4.108375 2.353634 4.133145 4.592309 21 C 5.938520 3.559356 5.814101 4.190497 1.340958 22 C 1.716103 6.003507 10.142788 5.112760 5.861608 23 C 7.494042 3.588090 1.340451 4.989247 4.891875 24 C 3.982463 7.618121 11.112576 5.147317 6.596198 25 C 7.097008 5.173932 6.301232 4.035603 2.088803 26 C 4.707763 8.720749 12.419821 6.529066 7.777751 27 C 4.968327 8.014598 11.034726 4.831147 6.596756 28 C 6.081624 9.987679 13.517785 7.443184 8.781485 29 C 6.286888 9.374911 12.251165 6.001857 7.750700 30 C 6.760765 10.282410 13.442383 7.217976 8.770416 31 C 8.192102 11.674832 14.702785 8.445786 10.007714 32 H 2.776651 2.370470 6.075153 3.303774 4.076691 33 H 3.337900 3.902276 7.420183 2.565762 2.075213 34 H 3.338691 2.313482 6.390842 3.351786 2.059529 35 H 4.386694 4.978502 6.951274 2.528428 5.199199 36 H 4.789378 3.945027 5.471982 3.109161 5.151972 37 H 3.829608 4.646923 7.094312 3.846517 5.928548 38 H 5.213260 4.582865 6.354688 0.972400 2.490744 39 H 6.454318 4.491387 4.493804 2.326748 3.856752 40 H 6.945967 2.570733 2.607768 5.835693 5.079376 41 H 8.348579 5.191265 2.597027 4.752315 5.400487 42 H 5.815953 3.132140 5.825120 4.845564 2.128366 43 H 2.453219 6.811760 11.101079 6.152342 6.676723 44 H 8.044297 6.176475 6.755966 4.637002 3.129602 45 H 4.442047 8.712699 12.664828 7.040952 8.071745 46 H 4.895423 7.379606 10.105412 3.875985 5.879406 47 H 6.783431 10.855031 14.514986 8.490531 9.718271 48 H 7.107699 9.837735 12.361182 6.141207 8.011568 6 7 8 9 10 6 N 0.000000 7 N 5.127528 0.000000 8 N 6.974606 2.255207 0.000000 9 N 7.611386 10.683722 12.751767 0.000000 10 C 3.200752 2.981469 4.423492 10.326565 0.000000 11 C 2.490471 4.472254 5.863568 10.043047 1.558557 12 C 3.542981 2.429482 3.603140 10.337825 1.548945 13 C 4.650413 3.361983 4.201691 11.774001 1.536019 14 C 3.033247 5.406529 6.925684 10.123503 2.553372 15 C 1.296796 4.929693 6.484667 8.868314 2.546306 16 C 5.508267 4.199759 4.379274 12.879354 2.574753 17 C 5.473652 3.651656 4.517662 12.162330 2.547829 18 C 1.379048 6.023134 7.795254 6.865112 4.408488 19 C 6.841126 5.095162 4.850945 14.178283 3.864487 20 C 6.813195 4.640984 4.975588 13.519013 3.842108 21 C 6.042162 2.199896 1.322903 12.284106 3.533336 22 C 2.313749 6.499821 7.978139 7.767721 4.790058 23 C 7.379494 5.254587 5.111321 14.444939 4.328791 24 C 2.457353 6.731596 8.659818 5.389629 5.511441 25 C 6.437531 1.321988 1.355175 11.788224 4.084862 26 C 3.735592 7.966073 9.809848 4.831766 6.814771 27 C 2.838810 6.452391 8.555252 4.833233 5.539435 28 C 4.872916 8.810323 10.734183 3.509116 7.906574 29 C 4.221536 7.463758 9.596612 3.510561 6.832820 30 C 5.068342 8.587501 10.638034 2.595271 7.915592 31 C 6.469702 9.717164 11.783396 1.159827 9.236681 32 H 3.327569 4.962341 5.977438 10.938608 2.141267 33 H 2.953655 2.718882 4.199691 9.349456 2.163696 34 H 3.978903 3.304609 3.917324 10.979176 2.197513 35 H 2.804698 5.331904 7.108633 9.339592 2.827952 36 H 4.066916 5.511173 6.830758 11.085350 2.770619 37 H 3.275096 6.411633 7.883356 10.192902 3.500308 38 H 3.765303 1.996141 4.086637 9.639137 1.934735 39 H 5.243140 3.552158 4.839649 11.457843 2.711173 40 H 7.577124 5.915349 5.373673 15.021306 4.726319 41 H 7.552835 5.227851 5.582016 13.926094 4.710898 42 H 6.366263 3.227668 2.152016 12.879561 3.923527 43 H 3.356132 7.347501 8.724719 7.732920 5.806313 44 H 7.160569 2.101074 2.149842 11.988199 4.924122 45 H 4.091049 8.424220 10.120856 5.633836 7.123523 46 H 2.468019 5.638220 7.807994 5.651740 4.735053 47 H 5.836216 9.791408 11.655545 3.490588 8.895302 48 H 4.853898 7.547625 9.735395 3.492850 7.145020 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532114 3.909994 3.078108 0.000000 15 C 1.507330 2.897083 3.869496 2.494696 0.000000 16 C 3.169944 3.087172 1.393689 3.847562 4.491772 17 C 3.562865 3.641471 1.394819 3.623488 4.909771 18 C 3.672238 4.402792 5.887663 4.292490 2.217508 19 C 4.449366 4.387758 2.448824 4.869608 5.830855 20 C 4.740700 4.801023 2.438337 4.686301 6.165440 21 C 4.828556 2.528758 3.455036 6.032545 5.410090 22 C 3.915560 4.544747 6.179271 4.770784 2.436449 23 C 5.074581 5.075569 2.792875 5.197089 6.527617 24 C 4.939419 5.512006 7.017442 5.350458 3.585204 25 C 5.612332 3.474293 4.081729 6.530766 6.170852 26 C 6.159594 6.691763 8.323208 6.587718 4.722714 27 C 5.221365 5.696105 7.002999 5.436068 4.123583 28 C 7.352502 7.803627 9.419787 7.672026 5.972105 29 C 6.582591 6.965309 8.270787 6.703685 5.508376 30 C 7.535453 7.923796 9.398125 7.723652 6.301570 31 C 8.916108 9.246863 10.699527 9.037499 7.718825 32 H 1.093567 2.823432 2.632583 2.150535 2.110573 33 H 2.842564 1.091703 3.462093 4.180643 2.622268 34 H 2.744913 1.089057 2.864843 4.224335 3.064520 35 H 2.166401 4.186607 3.544976 1.090471 2.752861 36 H 2.171144 4.246144 2.707706 1.092585 3.447078 37 H 2.163945 4.705922 4.019981 1.092507 2.726524 38 H 3.223696 2.422518 2.716318 3.776988 3.753575 39 H 3.747122 3.882957 2.129605 3.621582 4.933986 40 H 5.163910 5.067191 3.424239 5.653249 6.474376 41 H 5.620682 5.709980 3.422457 5.386042 7.020784 42 H 4.985386 2.864712 3.750265 6.271219 5.563178 43 H 4.950675 5.415567 7.178688 5.814343 3.496193 44 H 6.468056 4.457378 4.879943 7.254391 7.021523 45 H 6.339464 6.911422 8.605115 6.862658 4.847045 46 H 4.575687 5.048287 6.140524 4.718221 3.721251 47 H 8.288949 8.730194 10.411783 8.629164 6.866651 48 H 7.048915 7.364440 8.505961 7.056817 6.141193 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627972 6.794393 0.000000 19 C 1.383786 2.782825 7.989667 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503136 4.153018 6.830226 4.224692 4.786056 22 C 6.652387 7.277869 1.367467 8.007328 8.547399 23 C 2.365087 2.384347 8.633153 1.386048 1.385025 24 C 7.896807 7.766724 1.475716 9.250560 9.139630 25 C 4.675774 4.180465 7.307003 5.288285 4.842659 26 C 9.120815 9.131342 2.510310 10.486277 10.498651 27 C 8.067693 7.524268 2.483250 9.374614 8.902696 28 C 10.308934 10.119093 3.780647 11.667218 11.499405 29 C 9.385758 8.689211 3.762905 10.674543 10.056102 30 C 10.429307 9.923380 4.269877 11.754481 11.300956 31 C 11.776664 11.142505 5.705297 13.086867 12.509681 32 H 2.753434 3.844329 4.310442 3.981220 4.814158 33 H 4.137566 4.473235 3.610002 5.461309 5.725485 34 H 2.924515 4.163911 4.685073 4.205071 5.162253 35 H 4.573147 3.832824 4.106375 5.595511 4.991228 36 H 3.389134 2.998903 5.355534 4.175100 3.850426 37 H 4.567131 4.625704 4.322649 5.534439 5.580566 38 H 3.998044 2.878850 4.908503 5.047149 4.192689 39 H 3.350037 1.083006 6.583920 3.865787 2.146102 40 H 2.151686 3.865191 8.644963 1.082420 3.409506 41 H 3.838781 2.163384 8.899942 3.399324 1.083099 42 H 3.403209 4.637610 7.079752 4.051961 5.151358 43 H 7.569218 8.314959 2.211931 8.913811 9.571531 44 H 5.560409 4.719844 8.034849 6.055915 5.273240 45 H 9.259945 9.533220 2.740591 10.625850 10.873237 46 H 7.289266 6.552390 2.671271 8.554113 7.922545 47 H 11.249154 11.154620 4.655521 12.615055 12.532638 48 H 9.710431 8.759425 4.630189 10.945434 10.094109 21 22 23 24 25 21 C 0.000000 22 C 6.879717 0.000000 23 C 4.794252 8.841030 0.000000 24 C 7.831714 2.538569 9.780705 0.000000 25 C 2.090242 7.712167 5.337698 8.008329 0.000000 26 C 8.956332 3.033326 11.088181 1.400292 9.210055 27 C 7.899176 3.763345 9.717090 1.400087 7.713836 28 C 9.984879 4.413438 12.185819 2.421515 10.026712 29 C 9.045148 4.946599 10.946915 2.421522 8.666693 30 C 10.026063 5.209406 12.123479 2.794360 9.781443 31 C 11.257056 6.620920 13.394932 4.229802 10.860607 32 H 4.832041 4.222211 4.842543 5.693605 5.970139 33 H 3.240699 3.837314 6.111861 4.603702 3.883705 34 H 2.645462 4.506828 5.150958 5.941806 4.135717 35 H 6.340951 4.877896 5.741581 4.913137 6.511712 36 H 6.021089 5.792354 4.342321 6.410435 6.494739 37 H 6.910489 4.659016 5.957927 5.393322 7.551696 38 H 3.707476 5.653469 5.091711 5.581000 3.188968 39 H 4.605840 7.257923 3.369882 7.385673 4.197505 40 H 4.711240 8.512584 2.161110 9.970318 6.014901 41 H 5.593934 9.417493 2.143793 9.809653 5.321461 42 H 1.080347 6.925071 4.875342 8.200788 3.149627 43 H 7.618089 1.079845 9.810924 2.943218 8.516099 44 H 3.134324 8.550963 5.900630 8.600402 1.080344 45 H 9.173152 2.746510 11.342643 2.161853 9.651654 46 H 7.210207 4.023738 8.801617 2.145956 6.906356 47 H 10.885118 5.077510 13.182005 3.404454 10.989005 48 H 9.312527 5.884869 11.087679 3.404658 8.695841 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805050 6.145927 8.074121 7.524355 8.389759 33 H 5.744741 4.810782 6.817072 6.048081 6.948060 34 H 7.008035 6.345570 8.214031 7.654767 8.499861 35 H 6.208026 4.753211 7.158080 5.933515 7.041425 36 H 7.668599 6.415647 8.736035 7.653680 8.731067 37 H 6.494417 5.650538 7.607819 6.897166 7.785059 38 H 6.940075 5.166894 7.779489 6.241447 7.477375 39 H 8.778622 6.965433 9.658681 8.037777 9.330826 40 H 11.148112 10.201876 12.377766 11.529024 12.553630 41 H 11.191357 9.445577 12.119485 10.520475 11.815847 42 H 9.257209 8.434588 10.368271 9.638485 10.542387 43 H 2.931356 4.299564 4.260161 5.300627 5.284881 44 H 9.805601 8.155572 10.514852 8.989102 10.142764 45 H 1.084376 3.401791 2.132085 3.872258 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394177 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796443 0.000000 33 H 8.261813 3.316121 0.000000 34 H 9.863820 2.595873 1.778730 0.000000 35 H 8.290692 3.058536 4.274448 4.726639 0.000000 36 H 10.018331 2.494292 4.741465 4.533665 1.776111 37 H 9.103941 2.475914 4.896144 4.856739 1.774527 38 H 8.643506 4.034869 2.566634 3.477956 3.475488 39 H 10.481064 4.297689 4.508462 4.620044 3.511439 40 H 13.912689 4.513631 6.141317 4.679874 6.473325 41 H 12.961096 5.788889 6.573283 6.162817 5.544996 42 H 11.821818 4.754459 3.634866 2.541872 6.739235 43 H 6.625180 5.158062 4.668431 5.281204 5.936035 44 H 11.126524 6.907392 4.773585 5.187333 7.119398 45 H 4.584069 6.830951 6.002407 7.062388 6.641888 46 H 4.598855 5.583461 4.264903 5.810448 3.948600 47 H 2.674810 8.949367 7.732866 9.072824 8.159149 48 H 2.675666 8.055516 6.498156 8.158016 6.177682 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975373 4.812364 0.000000 39 H 3.135362 4.678223 2.401712 0.000000 40 H 4.986870 6.192076 6.023746 4.948128 0.000000 41 H 4.510856 6.278306 4.741084 2.495395 4.297308 42 H 6.247463 7.042226 4.523976 5.261192 4.306506 43 H 6.831431 5.626123 6.641799 8.315977 9.351590 44 H 7.182068 8.308154 3.713297 4.573596 6.813154 45 H 7.950722 6.658902 7.493753 9.290990 11.200002 46 H 5.620646 5.092260 4.207859 5.937773 9.433606 47 H 9.705393 8.495305 8.826141 10.719877 13.288439 48 H 7.922142 7.343269 6.295888 8.002687 11.857149 41 42 43 44 45 41 H 0.000000 42 H 6.049601 0.000000 43 H 10.460682 7.595447 0.000000 44 H 5.553253 4.165320 9.357837 0.000000 45 H 11.635336 9.351932 2.297292 10.328801 0.000000 46 H 8.421679 7.814684 4.764769 7.318431 4.294074 47 H 13.172886 11.222003 4.718009 11.487160 2.455934 48 H 10.455778 9.999634 6.316593 8.895000 4.956298 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833380 0.0627949 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6005272077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5583883123 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.74D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 1295 818. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000306 -0.000002773 -0.000001891 2 9 0.000000258 -0.000001892 -0.000000389 3 9 -0.000000249 0.000001557 0.000000164 4 8 -0.000000192 0.000001287 0.000000442 5 7 0.000000201 -0.000000728 0.000002485 6 7 0.000000091 -0.000000321 -0.000001192 7 7 -0.000000183 0.000000360 0.000003249 8 7 0.000000137 -0.000000618 0.000004417 9 7 -0.000000256 0.000001697 -0.000000166 10 6 0.000000039 0.000000130 0.000000177 11 6 0.000000095 -0.000000336 -0.000001468 12 6 0.000000200 -0.000001082 0.000001152 13 6 -0.000000028 0.000000530 0.000000062 14 6 -0.000000157 0.000000928 -0.000002542 15 6 0.000000081 -0.000001056 -0.000001494 16 6 0.000000067 -0.000000545 -0.000000010 17 6 -0.000000355 0.000001942 0.000000274 18 6 0.000000239 -0.000001131 -0.000001398 19 6 -0.000000088 -0.000000186 -0.000000239 20 6 -0.000000373 0.000002258 0.000000440 21 6 0.000000242 -0.000001340 0.000003330 22 6 0.000000427 -0.000002653 -0.000001775 23 6 -0.000000035 0.000001219 0.000000164 24 6 0.000000016 -0.000000630 -0.000001149 25 6 0.000000056 0.000000448 0.000004648 26 6 0.000000106 -0.000001404 -0.000001551 27 6 -0.000000135 0.000000783 -0.000000455 28 6 0.000000091 -0.000000845 -0.000001230 29 6 -0.000000255 0.000001392 -0.000000255 30 6 -0.000000055 0.000000604 -0.000000651 31 6 -0.000000126 0.000001192 -0.000000404 32 1 0.000000162 -0.000001171 -0.000001812 33 1 0.000000196 -0.000001216 0.000001326 34 1 0.000000289 -0.000002123 0.000000836 35 1 -0.000000275 0.000001776 -0.000002220 36 1 -0.000000244 0.000001408 -0.000002545 37 1 -0.000000115 0.000000576 -0.000003644 38 1 -0.000000226 0.000001521 0.000001528 39 1 -0.000000355 0.000002738 0.000000554 40 1 0.000000172 -0.000001029 -0.000000308 41 1 -0.000000472 0.000003377 0.000000623 42 1 0.000000329 -0.000002375 0.000003003 43 1 0.000000509 -0.000003528 -0.000001791 44 1 -0.000000149 0.000001283 0.000005294 45 1 0.000000347 -0.000002487 -0.000001969 46 1 -0.000000191 0.000001409 -0.000000269 47 1 0.000000209 -0.000001436 -0.000001521 48 1 -0.000000351 0.000002489 0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005294 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000054 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 93 DE= 1.27D-11 DEPred=-2.58D-11 R=-4.94D-01 Trust test=-4.94D-01 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00131 0.00286 0.00346 0.00409 0.00603 Eigenvalues --- 0.00878 0.01065 0.01149 0.01479 0.01538 Eigenvalues --- 0.01769 0.01879 0.01965 0.02096 0.02100 Eigenvalues --- 0.02149 0.02159 0.02172 0.02196 0.02210 Eigenvalues --- 0.02211 0.02218 0.02223 0.02250 0.02266 Eigenvalues --- 0.02275 0.02284 0.02313 0.02325 0.02472 Eigenvalues --- 0.02516 0.02761 0.02826 0.03087 0.03912 Eigenvalues --- 0.04959 0.05190 0.05303 0.05495 0.05620 Eigenvalues --- 0.05693 0.05968 0.06377 0.06463 0.07052 Eigenvalues --- 0.07866 0.08264 0.08400 0.09326 0.12386 Eigenvalues --- 0.14396 0.14670 0.15211 0.15941 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16008 0.16017 Eigenvalues --- 0.16037 0.16093 0.16142 0.16291 0.17104 Eigenvalues --- 0.17647 0.19581 0.20492 0.21972 0.22020 Eigenvalues --- 0.22712 0.23215 0.23288 0.24003 0.24074 Eigenvalues --- 0.24246 0.24680 0.24881 0.25000 0.25196 Eigenvalues --- 0.25402 0.25903 0.26044 0.26533 0.27193 Eigenvalues --- 0.28399 0.29235 0.29779 0.31009 0.32090 Eigenvalues --- 0.32549 0.32750 0.33047 0.34510 0.34555 Eigenvalues --- 0.34638 0.34700 0.34877 0.35034 0.35225 Eigenvalues --- 0.35481 0.35489 0.35508 0.35600 0.35661 Eigenvalues --- 0.35718 0.35772 0.35999 0.36058 0.36153 Eigenvalues --- 0.36341 0.40106 0.42002 0.42275 0.42578 Eigenvalues --- 0.43189 0.43571 0.44721 0.45917 0.46059 Eigenvalues --- 0.46728 0.47023 0.47530 0.47835 0.47884 Eigenvalues --- 0.48262 0.48693 0.49540 0.50234 0.52003 Eigenvalues --- 0.52372 0.53525 0.55014 0.56464 0.60692 Eigenvalues --- 0.64412 0.65586 1.28120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-8.13970778D-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: 0.56873 0.43127 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 0.00000 2.73865 R9 2.53404 0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 -0.00000 0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 -0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 -0.00000 0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 -0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 0.00000 -0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 -0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 0.00000 0.00000 2.62783 R31 2.04658 0.00000 0.00000 -0.00000 0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 -0.00000 0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 -0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 0.00000 -0.00000 2.64578 R42 2.04155 -0.00000 -0.00000 0.00000 0.00000 2.04155 R43 2.61830 0.00000 0.00000 -0.00000 0.00000 2.61830 R44 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 0.00000 0.00000 -0.00000 0.00000 2.61912 R46 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 0.00000 0.00000 -0.00000 0.00000 2.04846 R49 2.64407 0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 0.00000 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1.92548 0.00000 0.00000 -0.00000 0.00000 1.92548 A19 1.89944 0.00000 -0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 -0.00000 -0.00000 -0.00000 1.87472 A21 1.93250 -0.00000 0.00000 -0.00000 0.00000 1.93250 A22 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A23 1.87827 0.00000 -0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 -0.00000 0.00000 -0.00000 0.00000 1.89912 A25 1.94837 0.00000 -0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 0.00000 0.00000 -0.00000 0.00000 2.14558 A28 2.10632 -0.00000 -0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 -0.00000 0.00000 0.00000 0.00000 2.03128 A30 1.92431 -0.00000 -0.00000 0.00000 -0.00000 1.92431 A31 1.92868 -0.00000 -0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 0.00000 0.00000 -0.00000 0.00000 1.90060 A34 1.89820 -0.00000 0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 -0.00000 0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 0.00000 -0.00000 0.00000 1.98573 A37 2.11377 -0.00000 -0.00000 0.00000 -0.00000 2.11377 A38 2.18366 0.00000 0.00000 -0.00000 0.00000 2.18366 A39 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A40 2.04210 0.00000 -0.00000 0.00000 -0.00000 2.04210 A41 2.15878 -0.00000 -0.00000 -0.00000 -0.00000 2.15878 A42 2.13251 -0.00000 -0.00000 0.00000 -0.00000 2.13251 A43 2.05890 -0.00000 -0.00000 -0.00000 -0.00000 2.05890 A44 2.09175 0.00000 0.00000 -0.00000 0.00000 2.09175 A45 2.00355 -0.00000 0.00000 -0.00000 0.00000 2.00355 A46 2.07296 0.00000 0.00000 0.00000 0.00000 2.07296 A47 2.20659 -0.00000 -0.00000 0.00000 -0.00000 2.20659 A48 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 A49 2.11199 -0.00000 -0.00000 -0.00000 -0.00000 2.11199 A50 2.12443 0.00000 0.00000 -0.00000 0.00000 2.12443 A51 2.06676 0.00000 -0.00000 -0.00000 -0.00000 2.06676 A52 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A53 2.09606 -0.00000 -0.00000 0.00000 -0.00000 2.09606 A54 1.92810 -0.00000 0.00000 0.00000 0.00000 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-3.13697 0.00000 -0.00000 0.00000 0.00000 -3.13697 D81 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D82 -3.14092 0.00000 -0.00000 0.00000 0.00000 -3.14092 D83 3.13442 0.00000 0.00000 0.00000 0.00000 3.13442 D84 -0.00711 -0.00000 -0.00000 0.00000 -0.00000 -0.00711 D85 0.00341 -0.00000 -0.00000 -0.00000 -0.00000 0.00341 D86 -3.12311 0.00000 0.00000 -0.00000 0.00000 -3.12311 D87 3.13051 -0.00000 -0.00000 -0.00000 -0.00000 3.13051 D88 0.00399 0.00000 0.00000 0.00000 0.00000 0.00399 D89 -2.92821 0.00000 0.00001 -0.00000 0.00001 -2.92820 D90 0.21508 0.00000 0.00001 -0.00000 0.00001 0.21509 D91 0.22839 0.00000 0.00001 -0.00000 0.00001 0.22840 D92 -2.91150 0.00000 0.00001 -0.00000 0.00001 -2.91149 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 D95 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D96 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 D97 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D98 -0.00241 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00087 D117 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D119 3.13339 -0.00000 -0.00000 0.00000 -0.00000 3.13339 D120 -0.00525 -0.00000 -0.00000 0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.003432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758883 -1.708854 2.595365 2 9 0 -3.549904 -0.981888 1.771352 3 9 0 -6.992970 -0.952897 -1.393297 4 8 0 -0.814894 0.231222 -1.270353 5 7 0 -2.111745 2.017691 0.699462 6 7 0 1.553711 -1.055945 0.250848 7 7 0 -1.844014 2.724655 -0.422985 8 7 0 -3.651493 3.571087 0.627029 9 7 0 8.626145 1.001671 -1.667509 10 6 0 -1.512633 -0.224605 -0.138020 11 6 0 -0.879752 -1.584668 0.284819 12 6 0 -1.359989 0.815568 0.999508 13 6 0 -2.998398 -0.432612 -0.467551 14 6 0 -0.817414 -2.562672 -0.892889 15 6 0 0.487351 -1.413729 0.896253 16 6 0 -3.943223 -0.796322 0.490253 17 6 0 -3.470648 -0.255230 -1.767950 18 6 0 2.655987 -0.987355 1.076714 19 6 0 -5.286857 -0.977093 0.213063 20 6 0 -4.810281 -0.426539 -2.099278 21 6 0 -3.195512 2.528505 1.301696 22 6 0 2.413456 -1.305248 2.384418 23 6 0 -5.696576 -0.784503 -1.096962 24 6 0 3.950462 -0.574594 0.500780 25 6 0 -2.794244 3.643734 -0.420035 26 6 0 5.148900 -0.723896 1.209494 27 6 0 3.985185 -0.018268 -0.783564 28 6 0 6.353258 -0.318204 0.657531 29 6 0 5.184406 0.388898 -1.346606 30 6 0 6.374183 0.241629 -0.625187 31 6 0 7.619634 0.661775 -1.202100 32 1 0 -1.533287 -2.001977 1.055943 33 1 0 -0.304806 1.077923 1.097356 34 1 0 -1.724121 0.427678 1.949769 35 1 0 -0.155889 -2.176997 -1.669269 36 1 0 -1.812391 -2.713188 -1.318456 37 1 0 -0.436357 -3.529155 -0.554840 38 1 0 -1.006739 1.179357 -1.369346 39 1 0 -2.756409 0.018076 -2.534806 40 1 0 -5.984389 -1.255975 0.992361 41 1 0 -5.164691 -0.286441 -3.113118 42 1 0 -3.603724 2.118354 2.213994 43 1 0 3.097929 -1.312006 3.219592 44 1 0 -2.863483 4.390525 -1.197630 45 1 0 5.150317 -1.171799 2.197043 46 1 0 3.058080 0.092171 -1.333396 47 1 0 7.277062 -0.438452 1.211767 48 1 0 5.203485 0.821409 -2.340489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446698 0.000000 3 F 8.750549 4.676596 0.000000 4 O 4.602656 4.266602 6.291731 0.000000 5 N 5.071695 3.494956 6.085260 2.958625 0.000000 6 N 2.560235 5.325815 8.703998 3.095341 4.804587 7 N 5.961671 4.632886 6.401378 2.827424 1.353280 8 N 7.155665 4.695676 5.976087 4.775045 2.188404 9 N 9.349484 12.806890 15.743325 9.480745 11.042514 10 C 3.851516 2.893036 5.669235 1.405986 2.467428 11 C 2.835343 3.114938 6.370764 2.391699 3.829715 12 C 3.661841 2.936379 6.370515 2.406419 1.449229 13 C 5.012725 2.370349 4.133316 2.419268 2.855181 14 C 3.921943 4.130807 6.401505 2.819278 5.019023 15 C 1.745798 4.153518 7.836428 3.015939 4.309138 16 C 5.232018 1.352905 3.587928 3.733902 3.364037 17 C 6.248237 3.613997 3.610243 2.745409 3.619518 18 C 2.534929 6.244649 9.960146 4.363561 5.648353 19 C 6.539251 2.333515 2.343459 4.864052 4.391656 20 C 7.395917 4.108375 2.353634 4.133145 4.592309 21 C 5.938521 3.559358 5.814107 4.190499 1.340958 22 C 1.716103 6.003506 10.142788 5.112762 5.861608 23 C 7.494041 3.588090 1.340451 4.989247 4.891875 24 C 3.982463 7.618119 11.112576 5.147317 6.596194 25 C 7.097010 5.173933 6.301235 4.035604 2.088803 26 C 4.707763 8.720748 12.419821 6.529068 7.777750 27 C 4.968326 8.014595 11.034726 4.831145 6.596745 28 C 6.081624 9.987677 13.517786 7.443185 8.781483 29 C 6.286888 9.374907 12.251166 6.001856 7.750689 30 C 6.760765 10.282408 13.442383 7.217976 8.770408 31 C 8.192102 11.674829 14.702786 8.445785 10.007706 32 H 2.776650 2.370472 6.075153 3.303774 4.076693 33 H 3.337902 3.902275 7.420183 2.565762 2.075214 34 H 3.338693 2.313481 6.390841 3.351786 2.059529 35 H 4.386693 4.978504 6.951277 2.528427 5.199198 36 H 4.789378 3.945031 5.471985 3.109159 5.151973 37 H 3.829606 4.646926 7.094314 3.846516 5.928549 38 H 5.213263 4.582865 6.354686 0.972400 2.490745 39 H 6.454318 4.491387 4.493804 2.326748 3.856752 40 H 6.945966 2.570733 2.607769 5.835693 5.079375 41 H 8.348578 5.191265 2.597027 4.752315 5.400488 42 H 5.815953 3.132144 5.825128 4.845566 2.128366 43 H 2.453219 6.811759 11.101079 6.152344 6.676724 44 H 8.044300 6.176475 6.755968 4.637003 3.129602 45 H 4.442047 8.712699 12.664828 7.040954 8.071749 46 H 4.895423 7.379602 10.105412 3.875982 5.879390 47 H 6.783431 10.855029 14.514986 8.490532 9.718271 48 H 7.107698 9.837730 12.361183 6.141204 8.011553 6 7 8 9 10 6 N 0.000000 7 N 5.127526 0.000000 8 N 6.974603 2.255207 0.000000 9 N 7.611386 10.683714 12.751753 0.000000 10 C 3.200751 2.981469 4.423495 10.326563 0.000000 11 C 2.490471 4.472254 5.863571 10.043048 1.558557 12 C 3.542978 2.429482 3.603141 10.337818 1.548945 13 C 4.650413 3.361982 4.201696 11.774000 1.536019 14 C 3.033248 5.406528 6.925688 10.123506 2.553372 15 C 1.296796 4.929694 6.484667 8.868314 2.546306 16 C 5.508267 4.199757 4.379278 12.879353 2.574753 17 C 5.473652 3.651655 4.517669 12.162331 2.547829 18 C 1.379048 6.023133 7.795250 6.865112 4.408487 19 C 6.841126 5.095160 4.850951 14.178282 3.864487 20 C 6.813196 4.640982 4.975596 13.519014 3.842108 21 C 6.042158 2.199896 1.322903 12.284094 3.533338 22 C 2.313749 6.499823 7.978138 7.767721 4.790059 23 C 7.379494 5.254585 5.111328 14.444939 4.328791 24 C 2.457353 6.731593 8.659812 5.389628 5.511440 25 C 6.437529 1.321988 1.355175 11.788213 4.084863 26 C 3.735591 7.966075 9.809846 4.831765 6.814771 27 C 2.838811 6.452380 8.555238 4.833233 5.539432 28 C 4.872916 8.810323 10.734178 3.509116 7.906574 29 C 4.221537 7.463747 9.596597 3.510561 6.832817 30 C 5.068342 8.587495 10.638023 2.595271 7.915591 31 C 6.469702 9.717157 11.783383 1.159827 9.236679 32 H 3.327569 4.962342 5.977442 10.938609 2.141268 33 H 2.953651 2.718883 4.199690 9.349448 2.163696 34 H 3.978900 3.304609 3.917324 10.979169 2.197513 35 H 2.804700 5.331902 7.108636 9.339596 2.827952 36 H 4.066917 5.511171 6.830763 11.085353 2.770619 37 H 3.275098 6.411632 7.883359 10.192907 3.500308 38 H 3.765303 1.996140 4.086639 9.639135 1.934735 39 H 5.243141 3.552157 4.839655 11.457845 2.711172 40 H 7.577124 5.915347 5.373677 15.021304 4.726319 41 H 7.552835 5.227849 5.582024 13.926097 4.710898 42 H 6.366259 3.227668 2.152016 12.879547 3.923531 43 H 3.356132 7.347504 8.724717 7.732919 5.806314 44 H 7.160567 2.101074 2.149842 11.988188 4.924123 45 H 4.091048 8.424225 10.120858 5.633836 7.123524 46 H 2.468021 5.638204 7.807976 5.651740 4.735049 47 H 5.836216 9.791410 11.655542 3.490588 8.895302 48 H 4.853899 7.547610 9.735375 3.492849 7.145016 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532114 3.909994 3.078109 0.000000 15 C 1.507330 2.897083 3.869496 2.494697 0.000000 16 C 3.169944 3.087172 1.393689 3.847565 4.491772 17 C 3.562865 3.641471 1.394819 3.623488 4.909771 18 C 3.672238 4.402789 5.887663 4.292490 2.217508 19 C 4.449367 4.387758 2.448824 4.869611 5.830855 20 C 4.740700 4.801023 2.438337 4.686302 6.165440 21 C 4.828558 2.528758 3.455041 6.032548 5.410090 22 C 3.915560 4.544747 6.179271 4.770784 2.436449 23 C 5.074581 5.075569 2.792875 5.197091 6.527617 24 C 4.939419 5.512002 7.017442 5.350459 3.585204 25 C 5.612333 3.474294 4.081732 6.530767 6.170852 26 C 6.159594 6.691762 8.323208 6.587717 4.722714 27 C 5.221366 5.696096 7.002998 5.436074 4.123583 28 C 7.352502 7.803625 9.419786 7.672026 5.972104 29 C 6.582592 6.965299 8.270786 6.703690 5.508376 30 C 7.535453 7.923790 9.398124 7.723655 6.301570 31 C 8.916109 9.246856 10.699526 9.037502 7.718825 32 H 1.093567 2.823434 2.632583 2.150535 2.110573 33 H 2.842563 1.091703 3.462093 4.180642 2.622267 34 H 2.744913 1.089057 2.864842 4.224335 3.064520 35 H 2.166401 4.186606 3.544977 1.090471 2.752861 36 H 2.171144 4.246145 2.707708 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726524 38 H 3.223696 2.422518 2.716318 3.776987 3.753577 39 H 3.747121 3.882957 2.129605 3.621582 4.933986 40 H 5.163911 5.067191 3.424239 5.653252 6.474376 41 H 5.620682 5.709980 3.422457 5.386043 7.020784 42 H 4.985390 2.864713 3.750271 6.271224 5.563178 43 H 4.950675 5.415568 7.178688 5.814342 3.496193 44 H 6.468057 4.457379 4.879945 7.254392 7.021524 45 H 6.339463 6.911425 8.605116 6.862654 4.847044 46 H 4.575689 5.048274 6.140522 4.718229 3.721252 47 H 8.288948 8.730193 10.411783 8.629162 6.866651 48 H 7.048916 7.364428 8.505960 7.056824 6.141194 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627972 6.794393 0.000000 19 C 1.383786 2.782825 7.989666 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503140 4.153024 6.830222 4.224697 4.786062 22 C 6.652386 7.277869 1.367467 8.007327 8.547400 23 C 2.365087 2.384347 8.633153 1.386048 1.385025 24 C 7.896806 7.766724 1.475716 9.250559 9.139631 25 C 4.675776 4.180469 7.307001 5.288287 4.842663 26 C 9.120814 9.131343 2.510310 10.486277 10.498651 27 C 8.067691 7.524268 2.483250 9.374613 8.902697 28 C 10.308933 10.119094 3.780647 11.667217 11.499406 29 C 9.385755 8.689211 3.762905 10.674541 10.056103 30 C 10.429306 9.923380 4.269877 11.754480 11.300957 31 C 11.776662 11.142506 5.705297 13.086866 12.509682 32 H 2.753435 3.844329 4.310442 3.981221 4.814158 33 H 4.137565 4.473235 3.609999 5.461309 5.725485 34 H 2.924513 4.163911 4.685071 4.205070 5.162253 35 H 4.573150 3.832825 4.106376 5.595514 4.991230 36 H 3.389137 2.998903 5.355534 4.175103 3.850427 37 H 4.567133 4.625704 4.322650 5.534442 5.580567 38 H 3.998043 2.878849 4.908504 5.047148 4.192688 39 H 3.350037 1.083006 6.583920 3.865787 2.146102 40 H 2.151686 3.865191 8.644962 1.082420 3.409506 41 H 3.838781 2.163384 8.899942 3.399324 1.083099 42 H 3.403216 4.637617 7.079748 4.051969 5.151366 43 H 7.569217 8.314960 2.211931 8.913810 9.571532 44 H 5.560410 4.719847 8.034848 6.055916 5.273243 45 H 9.259945 9.533221 2.740590 10.625849 10.873237 46 H 7.289263 6.552390 2.671271 8.554112 7.922546 47 H 11.249154 11.154621 4.655520 12.615055 12.532638 48 H 9.710428 8.759425 4.630189 10.945433 10.094110 21 22 23 24 25 21 C 0.000000 22 C 6.879715 0.000000 23 C 4.794258 8.841030 0.000000 24 C 7.831707 2.538569 9.780705 0.000000 25 C 2.090241 7.712168 5.337700 8.008324 0.000000 26 C 8.956329 3.033326 11.088181 1.400292 9.210054 27 C 7.899163 3.763344 9.717089 1.400087 7.713823 28 C 9.984874 4.413438 12.185819 2.421515 10.026709 29 C 9.045133 4.946598 10.946915 2.421522 8.666680 30 C 10.026053 5.209406 12.123479 2.794359 9.781434 31 C 11.257044 6.620919 13.394933 4.229802 10.860596 32 H 4.832045 4.222211 4.842543 5.693605 5.970141 33 H 3.240698 3.837315 6.111861 4.603697 3.883705 34 H 2.645461 4.506828 5.150957 5.941802 4.135717 35 H 6.340953 4.877895 5.741584 4.913139 6.511713 36 H 6.021094 5.792354 4.342324 6.410436 6.494741 37 H 6.910493 4.659016 5.957929 5.393324 7.551698 38 H 3.707478 5.653472 5.091710 5.581000 3.188969 39 H 4.605845 7.257924 3.369882 7.385673 4.197509 40 H 4.711244 8.512583 2.161110 9.970316 6.014902 41 H 5.593940 9.417494 2.143793 9.809654 5.321465 42 H 1.080347 6.925068 4.875350 8.200781 3.149627 43 H 7.618087 1.079845 9.810923 2.943217 8.516100 44 H 3.134324 8.550964 5.900632 8.600398 1.080344 45 H 9.173154 2.746511 11.342643 2.161853 9.651658 46 H 7.210190 4.023737 8.801617 2.145956 6.906339 47 H 10.885115 5.077510 13.182006 3.404454 10.989005 48 H 9.312509 5.884868 11.087679 3.404658 8.695822 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805049 6.145927 8.074121 7.524356 8.389759 33 H 5.744740 4.810771 6.817069 6.048070 6.948053 34 H 7.008034 6.345561 8.214029 7.654758 8.499855 35 H 6.208024 4.753217 7.158080 5.933521 7.041428 36 H 7.668598 6.415652 8.736035 7.653686 8.731069 37 H 6.494416 5.650546 7.607819 6.897173 7.785063 38 H 6.940078 5.166890 7.779491 6.241443 7.477374 39 H 8.778623 6.965433 9.658682 8.037778 9.330827 40 H 11.148111 10.201874 12.377765 11.529022 12.553629 41 H 11.191358 9.445579 12.119486 10.520477 11.815848 42 H 9.257205 8.434575 10.368264 9.638471 10.542376 43 H 2.931357 4.299563 4.260161 5.300625 5.284880 44 H 9.805601 8.155560 10.514849 8.989089 10.142756 45 H 1.084376 3.401791 2.132086 3.872258 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394177 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796443 0.000000 33 H 8.261805 3.316122 0.000000 34 H 9.863814 2.595875 1.778730 0.000000 35 H 8.290695 3.058536 4.274447 4.726639 0.000000 36 H 10.018334 2.494292 4.741465 4.533666 1.776111 37 H 9.103945 2.475914 4.896143 4.856740 1.774527 38 H 8.643505 4.034869 2.566635 3.477956 3.475486 39 H 10.481065 4.297688 4.508462 4.620043 3.511439 40 H 13.912687 4.513632 6.141317 4.679873 6.473328 41 H 12.961098 5.788888 6.573284 6.162817 5.544997 42 H 11.821806 4.754464 3.634865 2.541872 6.739239 43 H 6.625179 5.158062 4.668432 5.281204 5.936035 44 H 11.126515 6.907394 4.773585 5.187332 7.119399 45 H 4.584069 6.830949 6.002410 7.062390 6.641883 46 H 4.598855 5.583462 4.264887 5.810437 3.948611 47 H 2.674810 8.949366 7.732866 9.072823 8.159147 48 H 2.675666 8.055517 6.498142 8.158005 6.177690 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975371 4.812363 0.000000 39 H 3.135360 4.678222 2.401711 0.000000 40 H 4.986874 6.192079 6.023745 4.948128 0.000000 41 H 4.510856 6.278306 4.741083 2.495395 4.297308 42 H 6.247470 7.042231 4.523978 5.261198 4.306513 43 H 6.831430 5.626123 6.641803 8.315978 9.351588 44 H 7.182070 8.308155 3.713298 4.573599 6.813155 45 H 7.950718 6.658896 7.493757 9.290991 11.200001 46 H 5.620654 5.092272 4.207852 5.937774 9.433604 47 H 9.705391 8.495303 8.826144 10.719878 13.288438 48 H 7.922149 7.343280 6.295882 8.002688 11.857147 41 42 43 44 45 41 H 0.000000 42 H 6.049609 0.000000 43 H 10.460683 7.595443 0.000000 44 H 5.553257 4.165320 9.357838 0.000000 45 H 11.635336 9.351932 2.297295 10.328806 0.000000 46 H 8.421681 7.814668 4.764767 7.318414 4.294074 47 H 13.172887 11.221998 4.718010 11.487161 2.455934 48 H 10.455781 9.999616 6.316591 8.894981 4.956298 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833378 0.0627949 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6005040237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5583651398 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2550 207. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3470 3240. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000322 -0.000002839 -0.000001879 2 9 0.000000288 -0.000001917 -0.000000397 3 9 -0.000000197 0.000001539 0.000000170 4 8 -0.000000177 0.000001328 0.000000450 5 7 0.000000321 -0.000000807 0.000002454 6 7 0.000000133 -0.000000340 -0.000001219 7 7 0.000000016 0.000000629 0.000003374 8 7 0.000000139 -0.000000678 0.000004374 9 7 -0.000000173 0.000001681 -0.000000217 10 6 0.000000043 0.000000149 0.000000133 11 6 0.000000118 -0.000000353 -0.000001447 12 6 0.000000184 -0.000001101 0.000001188 13 6 0.000000038 0.000000545 0.000000106 14 6 -0.000000159 0.000000934 -0.000002528 15 6 0.000000023 -0.000000993 -0.000001466 16 6 -0.000000022 -0.000000564 0.000000031 17 6 -0.000000428 0.000001945 0.000000180 18 6 0.000000303 -0.000001179 -0.000001411 19 6 -0.000000062 -0.000000218 -0.000000247 20 6 -0.000000386 0.000002271 0.000000475 21 6 0.000000039 -0.000001303 0.000003335 22 6 0.000000391 -0.000002559 -0.000001807 23 6 -0.000000058 0.000001235 0.000000128 24 6 -0.000000027 -0.000000617 -0.000001142 25 6 -0.000000036 0.000000327 0.000004562 26 6 0.000000085 -0.000001335 -0.000001513 27 6 -0.000000110 0.000000710 -0.000000455 28 6 0.000000126 -0.000000761 -0.000001245 29 6 -0.000000212 0.000001323 -0.000000292 30 6 0.000000003 0.000000603 -0.000000684 31 6 -0.000000327 0.000001158 -0.000000300 32 1 0.000000127 -0.000001150 -0.000001815 33 1 0.000000189 -0.000001205 0.000001304 34 1 0.000000294 -0.000002138 0.000000858 35 1 -0.000000272 0.000001782 -0.000002231 36 1 -0.000000252 0.000001409 -0.000002550 37 1 -0.000000120 0.000000584 -0.000003636 38 1 -0.000000209 0.000001516 0.000001545 39 1 -0.000000368 0.000002755 0.000000558 40 1 0.000000172 -0.000001046 -0.000000316 41 1 -0.000000464 0.000003387 0.000000631 42 1 0.000000329 -0.000002434 0.000003005 43 1 0.000000504 -0.000003525 -0.000001778 44 1 -0.000000132 0.000001279 0.000005301 45 1 0.000000345 -0.000002422 -0.000001945 46 1 -0.000000178 0.000001365 -0.000000292 47 1 0.000000187 -0.000001388 -0.000001499 48 1 -0.000000349 0.000002416 0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005301 RMS 0.000001449 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 0.000000070 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 94 DE= -1.00D-11 DEPred=-1.00D-11 R= 9.97D-01 Trust test= 9.97D-01 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00102 0.00264 0.00297 0.00560 0.00664 Eigenvalues --- 0.00941 0.01048 0.01290 0.01486 0.01569 Eigenvalues --- 0.01771 0.01863 0.01964 0.02088 0.02102 Eigenvalues --- 0.02154 0.02163 0.02182 0.02198 0.02206 Eigenvalues --- 0.02213 0.02216 0.02223 0.02250 0.02265 Eigenvalues --- 0.02275 0.02284 0.02319 0.02333 0.02496 Eigenvalues --- 0.02522 0.02732 0.02818 0.03027 0.03913 Eigenvalues --- 0.04926 0.05269 0.05349 0.05543 0.05620 Eigenvalues --- 0.05686 0.05878 0.06356 0.06471 0.06762 Eigenvalues --- 0.07907 0.08264 0.08524 0.09329 0.12444 Eigenvalues --- 0.14420 0.15304 0.15406 0.15904 0.15989 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16016 Eigenvalues --- 0.16022 0.16072 0.16139 0.16349 0.17050 Eigenvalues --- 0.17629 0.19876 0.20297 0.21974 0.22076 Eigenvalues --- 0.22775 0.23057 0.23295 0.24001 0.24127 Eigenvalues --- 0.24240 0.24652 0.24870 0.25004 0.25170 Eigenvalues --- 0.25576 0.25905 0.26116 0.26507 0.27609 Eigenvalues --- 0.28838 0.29213 0.29805 0.31253 0.32075 Eigenvalues --- 0.32657 0.33067 0.33133 0.34509 0.34556 Eigenvalues --- 0.34633 0.34700 0.34865 0.35092 0.35437 Eigenvalues --- 0.35485 0.35494 0.35548 0.35628 0.35697 Eigenvalues --- 0.35746 0.35850 0.36024 0.36123 0.36205 Eigenvalues --- 0.36435 0.40070 0.42058 0.42261 0.42613 Eigenvalues --- 0.43371 0.43662 0.44679 0.45978 0.46235 Eigenvalues --- 0.46701 0.47256 0.47415 0.47854 0.48038 Eigenvalues --- 0.48290 0.48602 0.49686 0.50102 0.51855 Eigenvalues --- 0.52355 0.53598 0.55091 0.56513 0.61037 Eigenvalues --- 0.64691 0.66504 1.28019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.21977269D-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: 0.49896 0.50104 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 0.00000 3.29908 R2 3.24297 0.00000 -0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 -0.00000 0.00000 -0.00000 2.65693 R6 1.83757 0.00000 -0.00000 0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 -0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 -0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 -0.00000 0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 -0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 -0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 -0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 -0.00000 0.00000 0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 -0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 -0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 -0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 0.00000 -0.00000 0.00000 0.00000 2.61830 R44 2.04917 0.00000 -0.00000 0.00000 -0.00000 2.04917 R45 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 -0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 -0.00000 0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R51 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 -0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 0.00000 0.00000 0.00000 1.87569 A3 2.09721 0.00000 -0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 -0.00000 -0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 -0.00000 -0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 0.00000 0.00000 1.79173 A8 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 0.00000 0.00000 -0.00000 0.00000 1.87538 A10 1.90163 0.00000 -0.00000 0.00000 0.00000 1.90163 A11 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 -0.00000 0.00000 0.00000 1.92490 A13 1.91008 0.00000 -0.00000 0.00000 0.00000 1.91008 A14 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 0.00000 0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 -0.00000 -0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 -0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 -0.00000 -0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 -0.00000 0.00000 -0.00000 0.00000 1.89944 A20 1.87472 0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 -0.00000 -0.00000 -0.00000 -0.00000 1.93250 A22 1.89715 0.00000 -0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 0.00000 -0.00000 0.00000 0.00000 1.89912 A25 1.94837 -0.00000 0.00000 -0.00000 0.00000 1.94837 A26 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 -0.00000 -0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 0.00000 0.00000 0.00000 0.00000 2.10632 A29 2.03128 -0.00000 -0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A31 1.92868 -0.00000 0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 0.00000 -0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 0.00000 -0.00000 0.00000 0.00000 1.90060 A34 1.89820 0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 0.00000 0.00000 -0.00000 -0.00000 1.89261 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0.00116 D114 -3.13860 -0.00000 -0.00000 0.00000 0.00000 -3.13860 D115 3.14063 0.00000 -0.00000 0.00000 0.00000 3.14063 D116 0.00087 0.00000 -0.00000 0.00000 0.00000 0.00087 D117 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13339 0.00000 0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 0.00000 -0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 -0.00000 0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.172276D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758886 -1.708839 2.595371 2 9 0 -3.549907 -0.981900 1.771349 3 9 0 -6.992964 -0.952904 -1.393309 4 8 0 -0.814892 0.231231 -1.270343 5 7 0 -2.111753 2.017693 0.699469 6 7 0 1.553713 -1.055941 0.250851 7 7 0 -1.844013 2.724663 -0.422973 8 7 0 -3.651514 3.571077 0.627020 9 7 0 8.626150 1.001649 -1.667522 10 6 0 -1.512633 -0.224601 -0.138014 11 6 0 -0.879750 -1.584662 0.284826 12 6 0 -1.359996 0.815571 0.999516 13 6 0 -2.998397 -0.432611 -0.467550 14 6 0 -0.817411 -2.562666 -0.892883 15 6 0 0.487353 -1.413721 0.896258 16 6 0 -3.943223 -0.796329 0.490249 17 6 0 -3.470644 -0.255223 -1.767949 18 6 0 2.655990 -0.987349 1.076716 19 6 0 -5.286855 -0.977103 0.213055 20 6 0 -4.810276 -0.426534 -2.099282 21 6 0 -3.195533 2.528497 1.301689 22 6 0 2.413460 -1.305236 2.384421 23 6 0 -5.696572 -0.784507 -1.096970 24 6 0 3.950465 -0.574593 0.500779 25 6 0 -2.794250 3.643735 -0.420033 26 6 0 5.148904 -0.723901 1.209489 27 6 0 3.985187 -0.018267 -0.783565 28 6 0 6.353263 -0.318215 0.657523 29 6 0 5.184408 0.388894 -1.346610 30 6 0 6.374187 0.241619 -0.625194 31 6 0 7.619638 0.661758 -1.202110 32 1 0 -1.533284 -2.001972 1.055950 33 1 0 -0.304814 1.077928 1.097370 34 1 0 -1.724131 0.427679 1.949775 35 1 0 -0.155888 -2.176990 -1.669264 36 1 0 -1.812389 -2.713185 -1.318449 37 1 0 -0.436352 -3.529148 -0.554833 38 1 0 -1.006736 1.179366 -1.369334 39 1 0 -2.756405 0.018091 -2.534802 40 1 0 -5.984389 -1.255992 0.992350 41 1 0 -5.164684 -0.286432 -3.113121 42 1 0 -3.603754 2.118339 2.213980 43 1 0 3.097933 -1.311991 3.219595 44 1 0 -2.863484 4.390527 -1.197625 45 1 0 5.150321 -1.171804 2.197038 46 1 0 3.058081 0.092177 -1.333395 47 1 0 7.277068 -0.438468 1.211757 48 1 0 5.203487 0.821405 -2.340493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446701 0.000000 3 F 8.750554 4.676596 0.000000 4 O 4.602651 4.266602 6.291731 0.000000 5 N 5.071691 3.494964 6.085260 2.958624 0.000000 6 N 2.560235 5.325818 8.703997 3.095340 4.804594 7 N 5.961663 4.632897 6.401387 2.827425 1.353280 8 N 7.155665 4.695680 5.976071 4.775038 2.188405 9 N 9.349484 12.806899 15.743322 9.480747 11.042534 10 C 3.851514 2.893036 5.669235 1.405986 2.467428 11 C 2.835343 3.114934 6.370765 2.391699 3.829715 12 C 3.661838 2.936382 6.370514 2.406420 1.449229 13 C 5.012726 2.370349 4.133316 2.419268 2.855181 14 C 3.921945 4.130797 6.401501 2.819281 5.019023 15 C 1.745798 4.153519 7.836429 3.015936 4.309139 16 C 5.232021 1.352905 3.587928 3.733902 3.364041 17 C 6.248239 3.613997 3.610243 2.745409 3.619514 18 C 2.534929 6.244654 9.960147 4.363559 5.648359 19 C 6.539255 2.333515 2.343459 4.864052 4.391660 20 C 7.395920 4.108375 2.353634 4.133145 4.592306 21 C 5.938523 3.559360 5.814091 4.190493 1.340958 22 C 1.716103 6.003511 10.142790 5.112757 5.861610 23 C 7.494045 3.588090 1.340451 4.989247 4.891875 24 C 3.982463 7.618125 11.112576 5.147315 6.596205 25 C 7.097005 5.173941 6.301234 4.035600 2.088803 26 C 4.707763 8.720755 12.419822 6.529066 7.777763 27 C 4.968326 8.014601 11.034725 4.831145 6.596757 28 C 6.081624 9.987685 13.517786 7.443185 8.781499 29 C 6.286887 9.374914 12.251164 6.001856 7.750703 30 C 6.760765 10.282415 13.442382 7.217976 8.770425 31 C 8.192101 11.674837 14.702784 8.445786 10.007724 32 H 2.776651 2.370466 6.075156 3.303774 4.076691 33 H 3.337894 3.902277 7.420183 2.565763 2.075213 34 H 3.338694 2.313483 6.390839 3.351786 2.059529 35 H 4.386695 4.978497 6.951270 2.528429 5.199199 36 H 4.789379 3.945019 5.471979 3.109164 5.151972 37 H 3.829610 4.646916 7.094311 3.846518 5.928549 38 H 5.213255 4.582868 6.354690 0.972400 2.490743 39 H 6.454318 4.491388 4.493804 2.326748 3.856746 40 H 6.945970 2.570733 2.607768 5.835693 5.079380 41 H 8.348581 5.191265 2.597027 4.752315 5.400483 42 H 5.815959 3.132140 5.825102 4.845559 2.128366 43 H 2.453219 6.811765 11.101082 6.152339 6.676725 44 H 8.044293 6.176484 6.755972 4.637000 3.129602 45 H 4.442047 8.712706 12.664829 7.040952 8.071761 46 H 4.895423 7.379606 10.105409 3.875981 5.879399 47 H 6.783431 10.855038 14.514987 8.490532 9.718288 48 H 7.107698 9.837737 12.361179 6.141206 8.011567 6 7 8 9 10 6 N 0.000000 7 N 5.127528 0.000000 8 N 6.974610 2.255207 0.000000 9 N 7.611386 10.683726 12.751780 0.000000 10 C 3.200753 2.981471 4.423489 10.326568 0.000000 11 C 2.490471 4.472255 5.863567 10.043047 1.558558 12 C 3.542987 2.429482 3.603140 10.337835 1.548945 13 C 4.650414 3.361988 4.201685 11.774002 1.536020 14 C 3.033246 5.406531 6.925680 10.123500 2.553372 15 C 1.296797 4.929692 6.484668 8.868314 2.546306 16 C 5.508268 4.199767 4.379274 12.879357 2.574754 17 C 5.473652 3.651658 4.517650 12.162329 2.547829 18 C 1.379048 6.023133 7.795260 6.865112 4.408489 19 C 6.841127 5.095171 4.850943 14.178284 3.864487 20 C 6.813195 4.640988 4.975575 13.519011 3.842108 21 C 6.042167 2.199896 1.322903 12.284122 3.533333 22 C 2.313749 6.499817 7.978145 7.767720 4.790058 23 C 7.379494 5.254594 5.111313 14.444938 4.328791 24 C 2.457353 6.731596 8.659827 5.389628 5.511443 25 C 6.437532 1.321988 1.355175 11.788231 4.084861 26 C 3.735591 7.966079 9.809865 4.831766 6.814774 27 C 2.838811 6.452385 8.555252 4.833233 5.539435 28 C 4.872915 8.810330 10.734201 3.509116 7.906577 29 C 4.221537 7.463755 9.596615 3.510561 6.832821 30 C 5.068342 8.587504 10.638045 2.595271 7.915595 31 C 6.469701 9.717167 11.783409 1.159827 9.236683 32 H 3.327569 4.962343 5.977437 10.938608 2.141268 33 H 2.953661 2.718880 4.199692 9.349469 2.163696 34 H 3.978911 3.304609 3.917325 10.979189 2.197513 35 H 2.804697 5.331905 7.108628 9.339590 2.827952 36 H 4.066915 5.511177 6.830752 11.085348 2.770619 37 H 3.275094 6.411635 7.883352 10.192897 3.500308 38 H 3.765301 1.996141 4.086632 9.639138 1.934735 39 H 5.243140 3.552156 4.839633 11.457840 2.711173 40 H 7.577125 5.915359 5.373674 15.021309 4.726319 41 H 7.552834 5.227852 5.581999 13.926090 4.710898 42 H 6.366271 3.227668 2.152016 12.879581 3.923523 43 H 3.356132 7.347497 8.724725 7.732918 5.806313 44 H 7.160567 2.101074 2.149841 11.988202 4.924122 45 H 4.091046 8.424229 10.120878 5.633836 7.123526 46 H 2.468022 5.638207 7.807985 5.651740 4.735052 47 H 5.836215 9.791418 11.655568 3.490588 8.895306 48 H 4.853899 7.547618 9.735392 3.492849 7.145020 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532114 3.909995 3.078107 0.000000 15 C 1.507329 2.897086 3.869497 2.494696 0.000000 16 C 3.169943 3.087173 1.393689 3.847558 4.491773 17 C 3.562867 3.641469 1.394819 3.623490 4.909772 18 C 3.672238 4.402797 5.887664 4.292489 2.217508 19 C 4.449366 4.387758 2.448824 4.869604 5.830856 20 C 4.740702 4.801021 2.438337 4.686302 6.165441 21 C 4.828554 2.528758 3.455029 6.032540 5.410093 22 C 3.915560 4.544750 6.179273 4.770784 2.436449 23 C 5.074582 5.075568 2.792875 5.197087 6.527618 24 C 4.939419 5.512014 7.017443 5.350456 3.585204 25 C 5.612332 3.474293 4.081730 6.530765 6.170851 26 C 6.159593 6.691774 8.323210 6.587712 4.722713 27 C 5.221366 5.696108 7.002999 5.436071 4.123584 28 C 7.352501 7.803640 9.419789 7.672020 5.972104 29 C 6.582593 6.965314 8.270787 6.703687 5.508376 30 C 7.535452 7.923806 9.398126 7.723650 6.301570 31 C 8.916108 9.246873 10.699528 9.037497 7.718825 32 H 1.093566 2.823431 2.632585 2.150535 2.110573 33 H 2.842563 1.091703 3.462093 4.180644 2.622269 34 H 2.744914 1.089057 2.864841 4.224335 3.064525 35 H 2.166401 4.186608 3.544973 1.090471 2.752861 36 H 2.171144 4.246144 2.707704 1.092585 3.447078 37 H 2.163945 4.705923 4.019980 1.092507 2.726523 38 H 3.223696 2.422517 2.716320 3.776990 3.753573 39 H 3.747125 3.882954 2.129605 3.621588 4.933986 40 H 5.163909 5.067192 3.424239 5.653243 6.474377 41 H 5.620685 5.709978 3.422457 5.386045 7.020785 42 H 4.985384 2.864713 3.750254 6.271213 5.563183 43 H 4.950675 5.415570 7.178690 5.814343 3.496193 44 H 6.468056 4.457378 4.879946 7.254390 7.021521 45 H 6.339461 6.911436 8.605117 6.862648 4.847043 46 H 4.575690 5.048285 6.140523 4.718229 3.721253 47 H 8.288947 8.730208 10.411786 8.629155 6.866650 48 H 7.048917 7.364442 8.505961 7.056822 6.141194 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627975 6.794393 0.000000 19 C 1.383786 2.782825 7.989669 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503133 4.153006 6.830234 4.224687 4.786042 22 C 6.652390 7.277869 1.367467 8.007331 8.547401 23 C 2.365087 2.384347 8.633154 1.386048 1.385025 24 C 7.896810 7.766723 1.475716 9.250562 9.139629 25 C 4.675780 4.180461 7.307004 5.288291 4.842656 26 C 9.120819 9.131342 2.510310 10.486280 10.498650 27 C 8.067694 7.524266 2.483250 9.374614 8.902694 28 C 10.308938 10.119093 3.780647 11.667221 11.499404 29 C 9.385759 8.689209 3.762905 10.674543 10.056100 30 C 10.429310 9.923379 4.269877 11.754483 11.300954 31 C 11.776666 11.142504 5.705297 13.086869 12.509679 32 H 2.753434 3.844334 4.310442 3.981221 4.814163 33 H 4.137566 4.473234 3.610008 5.461309 5.725484 34 H 2.924514 4.163909 4.685083 4.205070 5.162250 35 H 4.573143 3.832824 4.106374 5.595506 4.991226 36 H 3.389127 2.998906 5.355533 4.175093 3.850428 37 H 4.567127 4.625707 4.322647 5.534435 5.580569 38 H 3.998047 2.878851 4.908500 5.047151 4.192690 39 H 3.350037 1.083006 6.583918 3.865787 2.146102 40 H 2.151686 3.865191 8.644966 1.082420 3.409506 41 H 3.838781 2.163384 8.899941 3.399324 1.083099 42 H 3.403201 4.637594 7.079765 4.051949 5.151340 43 H 7.569221 8.314960 2.211931 8.913815 9.571533 44 H 5.560417 4.719842 8.034847 6.055923 5.273240 45 H 9.259949 9.533220 2.740590 10.625853 10.873237 46 H 7.289265 6.552387 2.671271 8.554112 7.922543 47 H 11.249159 11.154620 4.655520 12.615059 12.532637 48 H 9.710431 8.759423 4.630188 10.945434 10.094106 21 22 23 24 25 21 C 0.000000 22 C 6.879725 0.000000 23 C 4.794242 8.841033 0.000000 24 C 7.831725 2.538569 9.780705 0.000000 25 C 2.090241 7.712167 5.337700 8.008331 0.000000 26 C 8.956351 3.033326 11.088182 1.400292 9.210064 27 C 7.899179 3.763343 9.717088 1.400087 7.713831 28 C 9.984899 4.413438 12.185819 2.421515 10.026723 29 C 9.045154 4.946597 10.946914 2.421522 8.666691 30 C 10.026077 5.209405 12.123479 2.794359 9.781448 31 C 11.257071 6.620919 13.394932 4.229802 10.860612 32 H 4.832040 4.222211 4.842546 5.693605 5.970140 33 H 3.240702 3.837315 6.111861 4.603711 3.883705 34 H 2.645463 4.506836 5.150955 5.941817 4.135717 35 H 6.340947 4.877895 5.741577 4.913136 6.511710 36 H 6.021082 5.792354 4.342318 6.410433 6.494738 37 H 6.910486 4.659016 5.957926 5.393319 7.551696 38 H 3.707472 5.653464 5.091713 5.580998 3.188965 39 H 4.605826 7.257923 3.369882 7.385671 4.197496 40 H 4.711238 8.512588 2.161110 9.970320 6.014909 41 H 5.593918 9.417494 2.143793 9.809651 5.321455 42 H 1.080347 6.925084 4.875325 8.200803 3.149627 43 H 7.618098 1.079845 9.810927 2.943217 8.516098 44 H 3.134324 8.550960 5.900635 8.600401 1.080344 45 H 9.173176 2.746512 11.342644 2.161853 9.651668 46 H 7.210202 4.023736 8.801615 2.145956 6.906343 47 H 10.885143 5.077511 13.182006 3.404454 10.989020 48 H 9.312528 5.884867 11.087677 3.404658 8.695833 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805048 6.145928 8.074120 7.524356 8.389759 33 H 5.744754 4.810787 6.817087 6.048088 6.948072 34 H 7.008051 6.345576 8.214047 7.654775 8.499873 35 H 6.208019 4.753215 7.158074 5.933518 7.041423 36 H 7.668593 6.415650 8.736030 7.653683 8.731065 37 H 6.494408 5.650541 7.607810 6.897167 7.785055 38 H 6.940076 5.166889 7.779491 6.241444 7.477375 39 H 8.778620 6.965430 9.658679 8.037774 9.330824 40 H 11.148116 10.201877 12.377770 11.529025 12.553633 41 H 11.191355 9.445575 12.119483 10.520472 11.815843 42 H 9.257233 8.434595 10.368295 9.638495 10.542405 43 H 2.931357 4.299562 4.260162 5.300625 5.284879 44 H 9.805608 8.155563 10.514859 8.989096 10.142765 45 H 1.084376 3.401791 2.132086 3.872258 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394177 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796443 0.000000 33 H 8.261825 3.316119 0.000000 34 H 9.863833 2.595872 1.778730 0.000000 35 H 8.290689 3.058536 4.274451 4.726641 0.000000 36 H 10.018329 2.494292 4.741466 4.533663 1.776111 37 H 9.103936 2.475914 4.896145 4.856740 1.774527 38 H 8.643507 4.034869 2.566634 3.477955 3.475489 39 H 10.481061 4.297694 4.508461 4.620041 3.511442 40 H 13.912692 4.513631 6.141318 4.679873 6.473319 41 H 12.961092 5.788894 6.573282 6.162814 5.544995 42 H 11.821838 4.754456 3.634870 2.541873 6.739230 43 H 6.625178 5.158062 4.668430 5.281211 5.936035 44 H 11.126527 6.907393 4.773584 5.187333 7.119397 45 H 4.584069 6.830948 6.002422 7.062406 6.641878 46 H 4.598854 5.583464 4.264902 5.810450 3.948610 47 H 2.674810 8.949365 7.732883 9.072842 8.159140 48 H 2.675666 8.055518 6.498160 8.158021 6.177687 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975376 4.812365 0.000000 39 H 3.135370 4.678229 2.401711 0.000000 40 H 4.986861 6.192070 6.023749 4.948128 0.000000 41 H 4.510860 6.278309 4.741085 2.495395 4.297308 42 H 6.247453 7.042222 4.523971 5.261176 4.306497 43 H 6.831431 5.626124 6.641794 8.315976 9.351595 44 H 7.182070 8.308154 3.713295 4.573588 6.813165 45 H 7.950713 6.658888 7.493754 9.290989 11.200006 46 H 5.620654 5.092271 4.207851 5.937770 9.433606 47 H 9.705385 8.495293 8.826144 10.719875 13.288444 48 H 7.922147 7.343274 6.295884 8.002684 11.857149 41 42 43 44 45 41 H 0.000000 42 H 6.049581 0.000000 43 H 10.460683 7.595461 0.000000 44 H 5.553250 4.165320 9.357833 0.000000 45 H 11.635334 9.351961 2.297297 10.328812 0.000000 46 H 8.421676 7.814682 4.764766 7.318414 4.294074 47 H 13.172884 11.222032 4.718011 11.487172 2.455934 48 H 10.455775 9.999638 6.316590 8.894988 4.956298 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479674 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833381 0.0627948 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6004115061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5582726019 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1295 818. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000433 -0.000002842 -0.000001862 2 9 0.000000244 -0.000001891 -0.000000395 3 9 -0.000000280 0.000001548 0.000000150 4 8 -0.000000187 0.000001387 0.000000538 5 7 -0.000000133 -0.000000720 0.000002593 6 7 -0.000000083 -0.000000352 -0.000001289 7 7 -0.000000016 0.000000337 0.000003274 8 7 0.000000247 -0.000000721 0.000004666 9 7 -0.000000378 0.000001660 -0.000000104 10 6 -0.000000069 0.000000101 0.000000058 11 6 -0.000000024 -0.000000262 -0.000001513 12 6 0.000000226 -0.000001108 0.000001163 13 6 -0.000000206 0.000000507 0.000000099 14 6 -0.000000168 0.000000956 -0.000002554 15 6 0.000000256 -0.000000939 -0.000001547 16 6 0.000000219 -0.000000462 -0.000000261 17 6 -0.000000150 0.000001915 0.000000527 18 6 0.000000043 -0.000001230 -0.000001354 19 6 0.000000029 -0.000000193 -0.000000097 20 6 -0.000000287 0.000002288 0.000000338 21 6 0.000000364 -0.000001422 0.000003389 22 6 0.000000366 -0.000002659 -0.000001569 23 6 -0.000000211 0.000001198 0.000000195 24 6 0.000000159 -0.000000619 -0.000001145 25 6 -0.000000045 0.000000488 0.000004389 26 6 0.000000266 -0.000001393 -0.000001504 27 6 -0.000000132 0.000000837 -0.000000605 28 6 0.000000021 -0.000000824 -0.000001238 29 6 -0.000000191 0.000001370 -0.000000253 30 6 -0.000000165 0.000000571 -0.000000597 31 6 0.000000080 0.000001257 -0.000000505 32 1 0.000000173 -0.000001177 -0.000001807 33 1 0.000000198 -0.000001188 0.000001331 34 1 0.000000297 -0.000002098 0.000000802 35 1 -0.000000285 0.000001772 -0.000002204 36 1 -0.000000213 0.000001410 -0.000002534 37 1 -0.000000105 0.000000567 -0.000003648 38 1 -0.000000180 0.000001440 0.000001509 39 1 -0.000000416 0.000002705 0.000000548 40 1 0.000000145 -0.000001030 -0.000000314 41 1 -0.000000503 0.000003379 0.000000578 42 1 0.000000375 -0.000002325 0.000002880 43 1 0.000000487 -0.000003517 -0.000001814 44 1 -0.000000149 0.000001307 0.000005263 45 1 0.000000327 -0.000002461 -0.000001959 46 1 -0.000000233 0.000001379 -0.000000280 47 1 0.000000201 -0.000001408 -0.000001516 48 1 -0.000000350 0.000002461 0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005263 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000047 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 95 DE= -6.00D-11 DEPred=-1.17D-11 R= 5.12D+00 Trust test= 5.12D+00 RLast= 4.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00145 0.00278 0.00334 0.00416 0.00602 Eigenvalues --- 0.00884 0.01076 0.01161 0.01469 0.01536 Eigenvalues --- 0.01765 0.01879 0.01974 0.02093 0.02100 Eigenvalues --- 0.02150 0.02158 0.02172 0.02197 0.02210 Eigenvalues --- 0.02211 0.02219 0.02223 0.02250 0.02265 Eigenvalues --- 0.02274 0.02284 0.02311 0.02328 0.02468 Eigenvalues --- 0.02517 0.02772 0.02820 0.03029 0.03909 Eigenvalues --- 0.04956 0.05207 0.05299 0.05490 0.05620 Eigenvalues --- 0.05691 0.05954 0.06366 0.06457 0.07025 Eigenvalues --- 0.07856 0.08232 0.08395 0.09329 0.12358 Eigenvalues --- 0.14437 0.14725 0.15258 0.15945 0.15999 Eigenvalues --- 0.16002 0.16003 0.16005 0.16007 0.16019 Eigenvalues --- 0.16033 0.16098 0.16144 0.16307 0.17100 Eigenvalues --- 0.17665 0.19621 0.20366 0.21975 0.22011 Eigenvalues --- 0.22702 0.23224 0.23290 0.24056 0.24068 Eigenvalues --- 0.24237 0.24659 0.24866 0.24997 0.25136 Eigenvalues --- 0.25492 0.25897 0.26052 0.26493 0.27158 Eigenvalues --- 0.28421 0.29191 0.29758 0.31049 0.32039 Eigenvalues --- 0.32463 0.32775 0.33230 0.34510 0.34547 Eigenvalues --- 0.34633 0.34702 0.34873 0.35061 0.35134 Eigenvalues --- 0.35471 0.35488 0.35515 0.35604 0.35648 Eigenvalues --- 0.35713 0.35789 0.35995 0.36059 0.36135 Eigenvalues --- 0.36333 0.40150 0.42015 0.42236 0.42592 Eigenvalues --- 0.43299 0.43568 0.44583 0.45978 0.46010 Eigenvalues --- 0.46736 0.47123 0.47505 0.47857 0.47893 Eigenvalues --- 0.48447 0.48625 0.49537 0.50204 0.52021 Eigenvalues --- 0.52346 0.53546 0.55021 0.56488 0.60563 Eigenvalues --- 0.64522 0.65594 1.28181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-4.57301934D-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: 0.65773 0.34227 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 -0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 -0.00000 0.00000 2.49819 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.728548D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758883 -1.708847 2.595367 2 9 0 -3.549905 -0.981895 1.771350 3 9 0 -6.992968 -0.952901 -1.393302 4 8 0 -0.814894 0.231227 -1.270349 5 7 0 -2.111749 2.017691 0.699465 6 7 0 1.553712 -1.055944 0.250848 7 7 0 -1.844016 2.724657 -0.422980 8 7 0 -3.651499 3.571086 0.627030 9 7 0 8.626148 1.001660 -1.667514 10 6 0 -1.512633 -0.224603 -0.138018 11 6 0 -0.879751 -1.584665 0.284820 12 6 0 -1.359992 0.815568 0.999511 13 6 0 -2.998398 -0.432611 -0.467551 14 6 0 -0.817412 -2.562669 -0.892889 15 6 0 0.487352 -1.413726 0.896254 16 6 0 -3.943223 -0.796326 0.490251 17 6 0 -3.470647 -0.255227 -1.767950 18 6 0 2.655988 -0.987352 1.076715 19 6 0 -5.286856 -0.977098 0.213060 20 6 0 -4.810279 -0.426537 -2.099280 21 6 0 -3.195518 2.528504 1.301697 22 6 0 2.413457 -1.305242 2.384419 23 6 0 -5.696575 -0.784505 -1.096966 24 6 0 3.950463 -0.574593 0.500780 25 6 0 -2.794247 3.643735 -0.420032 26 6 0 5.148901 -0.723894 1.209494 27 6 0 3.985187 -0.018273 -0.783566 28 6 0 6.353259 -0.318204 0.657530 29 6 0 5.184408 0.388891 -1.346610 30 6 0 6.374185 0.241624 -0.625190 31 6 0 7.619636 0.661767 -1.202104 32 1 0 -1.533286 -2.001976 1.055944 33 1 0 -0.304810 1.077924 1.097361 34 1 0 -1.724125 0.427677 1.949771 35 1 0 -0.155889 -2.176992 -1.669269 36 1 0 -1.812390 -2.713187 -1.318455 37 1 0 -0.436353 -3.529151 -0.554840 38 1 0 -1.006739 1.179361 -1.369341 39 1 0 -2.756409 0.018083 -2.534804 40 1 0 -5.984389 -1.255985 0.992356 41 1 0 -5.164689 -0.286437 -3.113119 42 1 0 -3.603733 2.118350 2.213993 43 1 0 3.097929 -1.311998 3.219594 44 1 0 -2.863484 4.390527 -1.197625 45 1 0 5.150317 -1.171792 2.197045 46 1 0 3.058082 0.092165 -1.333399 47 1 0 7.277063 -0.438451 1.211767 48 1 0 5.203488 0.821398 -2.340494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446697 0.000000 3 F 8.750550 4.676596 0.000000 4 O 4.602654 4.266602 6.291731 0.000000 5 N 5.071692 3.494960 6.085260 2.958624 0.000000 6 N 2.560235 5.325816 8.703998 3.095342 4.804590 7 N 5.961666 4.632890 6.401380 2.827424 1.353280 8 N 7.155663 4.695681 5.976087 4.775043 2.188404 9 N 9.349484 12.806894 15.743325 9.480747 11.042524 10 C 3.851514 2.893036 5.669235 1.405986 2.467428 11 C 2.835343 3.114936 6.370764 2.391699 3.829715 12 C 3.661838 2.936380 6.370515 2.406419 1.449229 13 C 5.012725 2.370349 4.133316 2.419268 2.855181 14 C 3.921944 4.130803 6.401504 2.819279 5.019023 15 C 1.745798 4.153518 7.836428 3.015938 4.309138 16 C 5.232018 1.352905 3.587928 3.733902 3.364039 17 C 6.248237 3.613997 3.610243 2.745409 3.619516 18 C 2.534929 6.244650 9.960147 4.363561 5.648355 19 C 6.539251 2.333515 2.343459 4.864052 4.391658 20 C 7.395918 4.108375 2.353634 4.133145 4.592308 21 C 5.938519 3.559362 5.814106 4.190498 1.340958 22 C 1.716103 6.003506 10.142788 5.112760 5.861607 23 C 7.494042 3.588090 1.340451 4.989247 4.891875 24 C 3.982463 7.618121 11.112576 5.147317 6.596198 25 C 7.097006 5.173937 6.301237 4.035603 2.088803 26 C 4.707763 8.720749 12.419821 6.529067 7.777753 27 C 4.968327 8.014598 11.034726 4.831147 6.596753 28 C 6.081624 9.987680 13.517786 7.443185 8.781488 29 C 6.286888 9.374911 12.251166 6.001857 7.750697 30 C 6.760765 10.282411 13.442383 7.217977 8.770416 31 C 8.192102 11.674832 14.702786 8.445787 10.007715 32 H 2.776650 2.370469 6.075153 3.303774 4.076692 33 H 3.337897 3.902276 7.420183 2.565763 2.075213 34 H 3.338691 2.313482 6.390840 3.351786 2.059529 35 H 4.386695 4.978501 6.951274 2.528427 5.199198 36 H 4.789379 3.945026 5.471983 3.109161 5.151973 37 H 3.829609 4.646922 7.094313 3.846517 5.928549 38 H 5.213260 4.582866 6.354688 0.972400 2.490743 39 H 6.454318 4.491387 4.493804 2.326748 3.856749 40 H 6.945966 2.570733 2.607769 5.835693 5.079378 41 H 8.348579 5.191265 2.597027 4.752315 5.400486 42 H 5.815952 3.132148 5.825125 4.845565 2.128366 43 H 2.453219 6.811760 11.101079 6.152342 6.676722 44 H 8.044296 6.176480 6.755971 4.637002 3.129602 45 H 4.442047 8.712700 12.664828 7.040953 8.071750 46 H 4.895423 7.379605 10.105412 3.875984 5.879399 47 H 6.783431 10.855031 14.514987 8.490532 9.718275 48 H 7.107698 9.837734 12.361183 6.141207 8.011563 6 7 8 9 10 6 N 0.000000 7 N 5.127528 0.000000 8 N 6.974606 2.255207 0.000000 9 N 7.611386 10.683722 12.751764 0.000000 10 C 3.200753 2.981469 4.423494 10.326566 0.000000 11 C 2.490471 4.472254 5.863571 10.043048 1.558558 12 C 3.542982 2.429482 3.603141 10.337826 1.548945 13 C 4.650413 3.361983 4.201695 11.774001 1.536020 14 C 3.033247 5.406528 6.925687 10.123503 2.553372 15 C 1.296796 4.929693 6.484668 8.868314 2.546306 16 C 5.508267 4.199760 4.379280 12.879355 2.574754 17 C 5.473653 3.651655 4.517666 12.162331 2.547829 18 C 1.379048 6.023133 7.795252 6.865112 4.408488 19 C 6.841127 5.095164 4.850953 14.178283 3.864487 20 C 6.813196 4.640983 4.975593 13.519014 3.842108 21 C 6.042162 2.199896 1.322903 12.284105 3.533338 22 C 2.313749 6.499820 7.978137 7.767721 4.790058 23 C 7.379494 5.254587 5.111328 14.444940 4.328791 24 C 2.457353 6.731596 8.659816 5.389629 5.511441 25 C 6.437531 1.321988 1.355175 11.788222 4.084863 26 C 3.735591 7.966076 9.809849 4.831766 6.814772 27 C 2.838810 6.452386 8.555246 4.833233 5.539434 28 C 4.872916 8.810325 10.734183 3.509116 7.906575 29 C 4.221537 7.463755 9.596607 3.510561 6.832820 30 C 5.068342 8.587501 10.638031 2.595271 7.915593 31 C 6.469702 9.717163 11.783393 1.159827 9.236681 32 H 3.327569 4.962342 5.977442 10.938608 2.141268 33 H 2.953655 2.718883 4.199690 9.349457 2.163696 34 H 3.978905 3.304609 3.917324 10.979178 2.197513 35 H 2.804699 5.331902 7.108634 9.339593 2.827951 36 H 4.066916 5.511173 6.830763 11.085350 2.770620 37 H 3.275095 6.411632 7.883359 10.192900 3.500308 38 H 3.765303 1.996139 4.086637 9.639138 1.934735 39 H 5.243141 3.552155 4.839650 11.457844 2.711172 40 H 7.577124 5.915351 5.373681 15.021306 4.726319 41 H 7.552836 5.227849 5.582020 13.926096 4.710898 42 H 6.366264 3.227668 2.152016 12.879560 3.923530 43 H 3.356132 7.347499 8.724716 7.732919 5.806313 44 H 7.160568 2.101074 2.149841 11.988196 4.924123 45 H 4.091048 8.424224 10.120860 5.633836 7.123524 46 H 2.468020 5.638212 7.807986 5.651741 4.735052 47 H 5.836216 9.791411 11.655547 3.490588 8.895303 48 H 4.853898 7.547620 9.735387 3.492849 7.145019 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532114 3.909994 3.078109 0.000000 15 C 1.507329 2.897084 3.869496 2.494696 0.000000 16 C 3.169943 3.087172 1.393689 3.847562 4.491772 17 C 3.562866 3.641470 1.394819 3.623489 4.909772 18 C 3.672238 4.402792 5.887663 4.292490 2.217508 19 C 4.449366 4.387758 2.448824 4.869608 5.830855 20 C 4.740701 4.801022 2.438337 4.686302 6.165441 21 C 4.828558 2.528758 3.455039 6.032547 5.410091 22 C 3.915560 4.544747 6.179271 4.770784 2.436449 23 C 5.074581 5.075569 2.792875 5.197089 6.527617 24 C 4.939419 5.512007 7.017443 5.350458 3.585204 25 C 5.612333 3.474294 4.081732 6.530767 6.170852 26 C 6.159594 6.691765 8.323209 6.587716 4.722714 27 C 5.221366 5.696103 7.002999 5.436070 4.123583 28 C 7.352502 7.803630 9.419787 7.672024 5.972104 29 C 6.582592 6.965307 8.270787 6.703687 5.508376 30 C 7.535453 7.923797 9.398125 7.723652 6.301570 31 C 8.916109 9.246864 10.699527 9.037499 7.718825 32 H 1.093567 2.823433 2.632584 2.150535 2.110573 33 H 2.842563 1.091703 3.462093 4.180643 2.622267 34 H 2.744914 1.089057 2.864841 4.224335 3.064522 35 H 2.166401 4.186606 3.544975 1.090471 2.752861 36 H 2.171144 4.246145 2.707707 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726523 38 H 3.223696 2.422518 2.716319 3.776988 3.753575 39 H 3.747123 3.882956 2.129605 3.621584 4.933986 40 H 5.163910 5.067191 3.424239 5.653248 6.474376 41 H 5.620683 5.709979 3.422457 5.386044 7.020785 42 H 4.985389 2.864713 3.750269 6.271223 5.563180 43 H 4.950675 5.415567 7.178688 5.814343 3.496193 44 H 6.468057 4.457379 4.879946 7.254392 7.021523 45 H 6.339463 6.911426 8.605116 6.862654 4.847044 46 H 4.575689 5.048283 6.140524 4.718225 3.721252 47 H 8.288948 8.730197 10.411784 8.629161 6.866651 48 H 7.048916 7.364437 8.505962 7.056820 6.141193 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627972 6.794393 0.000000 19 C 1.383786 2.782825 7.989667 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503141 4.153021 6.830225 4.224698 4.786059 22 C 6.652387 7.277869 1.367467 8.007328 8.547400 23 C 2.365087 2.384347 8.633153 1.386047 1.385025 24 C 7.896807 7.766725 1.475716 9.250560 9.139631 25 C 4.675779 4.180467 7.307002 5.288290 4.842662 26 C 9.120815 9.131343 2.510310 10.486277 10.498651 27 C 8.067692 7.524269 2.483250 9.374614 8.902697 28 C 10.308935 10.119094 3.780647 11.667218 11.499406 29 C 9.385758 8.689211 3.762905 10.674543 10.056103 30 C 10.429308 9.923381 4.269877 11.754481 11.300957 31 C 11.776664 11.142506 5.705297 13.086868 12.509682 32 H 2.753434 3.844330 4.310442 3.981220 4.814159 33 H 4.137566 4.473235 3.610002 5.461309 5.725485 34 H 2.924513 4.163910 4.685075 4.205070 5.162251 35 H 4.573147 3.832825 4.106376 5.595510 4.991228 36 H 3.389133 2.998905 5.355534 4.175100 3.850428 37 H 4.567131 4.625706 4.322648 5.534440 5.580568 38 H 3.998045 2.878850 4.908503 5.047149 4.192689 39 H 3.350037 1.083006 6.583920 3.865787 2.146102 40 H 2.151686 3.865191 8.644963 1.082420 3.409506 41 H 3.838781 2.163384 8.899942 3.399324 1.083099 42 H 3.403216 4.637612 7.079752 4.051968 5.151362 43 H 7.569217 8.314959 2.211931 8.913811 9.571531 44 H 5.560414 4.719846 8.034848 6.055920 5.273243 45 H 9.259946 9.533221 2.740590 10.625850 10.873237 46 H 7.289265 6.552390 2.671271 8.554113 7.922546 47 H 11.249155 11.154621 4.655520 12.615056 12.532638 48 H 9.710431 8.759426 4.630188 10.945435 10.094110 21 22 23 24 25 21 C 0.000000 22 C 6.879716 0.000000 23 C 4.794256 8.841030 0.000000 24 C 7.831713 2.538569 9.780705 0.000000 25 C 2.090242 7.712165 5.337702 8.008327 0.000000 26 C 8.956333 3.033326 11.088181 1.400292 9.210056 27 C 7.899171 3.763344 9.717090 1.400087 7.713830 28 C 9.984881 4.413438 12.185819 2.421515 10.026713 29 C 9.045143 4.946598 10.946916 2.421522 8.666688 30 C 10.026062 5.209406 12.123480 2.794360 9.781441 31 C 11.257055 6.620920 13.394933 4.229803 10.860605 32 H 4.832045 4.222211 4.842543 5.693605 5.970141 33 H 3.240698 3.837313 6.111861 4.603702 3.883705 34 H 2.645462 4.506830 5.150955 5.941808 4.135717 35 H 6.340952 4.877896 5.741581 4.913138 6.511712 36 H 6.021093 5.792354 4.342322 6.410435 6.494741 37 H 6.910492 4.659016 5.957929 5.393321 7.551698 38 H 3.707477 5.653468 5.091711 5.581000 3.188967 39 H 4.605841 7.257924 3.369882 7.385673 4.197505 40 H 4.711247 8.512583 2.161110 9.970318 6.014907 41 H 5.593936 9.417493 2.143793 9.809654 5.321463 42 H 1.080347 6.925070 4.875347 8.200788 3.149627 43 H 7.618087 1.079845 9.810924 2.943218 8.516096 44 H 3.134324 8.550961 5.900635 8.600400 1.080344 45 H 9.173156 2.746511 11.342643 2.161853 9.651657 46 H 7.210200 4.023737 8.801617 2.145956 6.906347 47 H 10.885121 5.077510 13.182006 3.404454 10.989008 48 H 9.312521 5.884868 11.087680 3.404658 8.695833 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805049 6.145927 8.074121 7.524355 8.389759 33 H 5.744744 4.810780 6.817075 6.048080 6.948061 34 H 7.008039 6.345569 8.214035 7.654767 8.499863 35 H 6.208024 4.753214 7.158079 5.933518 7.041425 36 H 7.668597 6.415650 8.736034 7.653683 8.731067 37 H 6.494413 5.650540 7.607816 6.897167 7.785058 38 H 6.940077 5.166892 7.779491 6.241447 7.477376 39 H 8.778623 6.965433 9.658682 8.037778 9.330827 40 H 11.148112 10.201876 12.377767 11.529024 12.553630 41 H 11.191358 9.445578 12.119486 10.520477 11.815848 42 H 9.257211 8.434584 10.368272 9.638482 10.542386 43 H 2.931357 4.299563 4.260161 5.300626 5.284880 44 H 9.805602 8.155565 10.514852 8.989096 10.142761 45 H 1.084376 3.401791 2.132086 3.872258 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394177 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796443 0.000000 33 H 8.261814 3.316121 0.000000 34 H 9.863822 2.595874 1.778730 0.000000 35 H 8.290692 3.058536 4.274448 4.726639 0.000000 36 H 10.018331 2.494292 4.741465 4.533665 1.776111 37 H 9.103939 2.475914 4.896143 4.856740 1.774527 38 H 8.643507 4.034869 2.566635 3.477956 3.475487 39 H 10.481065 4.297690 4.508462 4.620042 3.511440 40 H 13.912689 4.513631 6.141317 4.679872 6.473324 41 H 12.961097 5.788890 6.573283 6.162815 5.544996 42 H 11.821817 4.754463 3.634865 2.541872 6.739237 43 H 6.625179 5.158062 4.668429 5.281205 5.936036 44 H 11.126522 6.907394 4.773585 5.187333 7.119398 45 H 4.584069 6.830949 6.002411 7.062394 6.641885 46 H 4.598855 5.583462 4.264898 5.810446 3.948606 47 H 2.674810 8.949366 7.732870 9.072829 8.159146 48 H 2.675666 8.055517 6.498153 8.158015 6.177685 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975373 4.812363 0.000000 39 H 3.135365 4.678225 2.401711 0.000000 40 H 4.986869 6.192076 6.023747 4.948128 0.000000 41 H 4.510858 6.278308 4.741084 2.495395 4.297308 42 H 6.247468 7.042230 4.523976 5.261193 4.306513 43 H 6.831431 5.626124 6.641798 8.315977 9.351589 44 H 7.182071 8.308155 3.713297 4.573596 6.813161 45 H 7.950719 6.658896 7.493755 9.290991 11.200002 46 H 5.620651 5.092265 4.207856 5.937774 9.433606 47 H 9.705391 8.495300 8.826143 10.719878 13.288439 48 H 7.922145 7.343272 6.295886 8.002688 11.857149 41 42 43 44 45 41 H 0.000000 42 H 6.049604 0.000000 43 H 10.460682 7.595445 0.000000 44 H 5.553256 4.165320 9.357834 0.000000 45 H 11.635336 9.351936 2.297294 10.328804 0.000000 46 H 8.421680 7.814678 4.764767 7.318421 4.294074 47 H 13.172887 11.222006 4.718010 11.487162 2.455934 48 H 10.455780 9.999628 6.316592 8.894991 4.956298 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833378 0.0627949 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6003775675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5582386859 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3029 1921. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 3450 3027. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000352 -0.000002777 -0.000001871 2 9 0.000000259 -0.000001896 -0.000000432 3 9 -0.000000238 0.000001542 0.000000165 4 8 -0.000000177 0.000001307 0.000000448 5 7 0.000000200 -0.000000752 0.000002585 6 7 0.000000102 -0.000000310 -0.000001269 7 7 0.000000012 0.000000473 0.000003376 8 7 -0.000000013 -0.000000697 0.000004428 9 7 -0.000000297 0.000001666 -0.000000150 10 6 -0.000000018 0.000000146 0.000000157 11 6 0.000000048 -0.000000344 -0.000001464 12 6 0.000000167 -0.000001059 0.000001184 13 6 -0.000000055 0.000000510 0.000000041 14 6 -0.000000164 0.000000938 -0.000002557 15 6 0.000000082 -0.000001015 -0.000001454 16 6 0.000000044 -0.000000537 -0.000000057 17 6 -0.000000285 0.000001927 0.000000360 18 6 0.000000170 -0.000001190 -0.000001412 19 6 0.000000035 -0.000000206 -0.000000137 20 6 -0.000000366 0.000002279 0.000000407 21 6 0.000000265 -0.000001411 0.000003275 22 6 0.000000397 -0.000002637 -0.000001713 23 6 -0.000000116 0.000001226 0.000000130 24 6 0.000000079 -0.000000600 -0.000001134 25 6 0.000000017 0.000000460 0.000004563 26 6 0.000000132 -0.000001411 -0.000001507 27 6 -0.000000137 0.000000788 -0.000000498 28 6 0.000000094 -0.000000909 -0.000001100 29 6 -0.000000346 0.000001414 -0.000000333 30 6 -0.000000164 0.000000569 -0.000000621 31 6 0.000000054 0.000001268 -0.000000488 32 1 0.000000164 -0.000001153 -0.000001828 33 1 0.000000179 -0.000001213 0.000001313 34 1 0.000000310 -0.000002110 0.000000826 35 1 -0.000000276 0.000001771 -0.000002227 36 1 -0.000000228 0.000001416 -0.000002539 37 1 -0.000000123 0.000000580 -0.000003634 38 1 -0.000000204 0.000001479 0.000001532 39 1 -0.000000381 0.000002745 0.000000552 40 1 0.000000152 -0.000001044 -0.000000316 41 1 -0.000000485 0.000003388 0.000000600 42 1 0.000000342 -0.000002376 0.000002947 43 1 0.000000497 -0.000003533 -0.000001801 44 1 -0.000000138 0.000001294 0.000005282 45 1 0.000000352 -0.000002473 -0.000001998 46 1 -0.000000180 0.000001420 -0.000000264 47 1 0.000000228 -0.000001441 -0.000001524 48 1 -0.000000343 0.000002490 0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005282 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000068 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 96 DE= 3.77D-11 DEPred=-5.73D-12 R=-6.59D+00 Trust test=-6.59D+00 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00148 0.00243 0.00301 0.00497 0.00613 Eigenvalues --- 0.00913 0.01056 0.01204 0.01475 0.01512 Eigenvalues --- 0.01768 0.01875 0.01965 0.02091 0.02102 Eigenvalues --- 0.02153 0.02163 0.02179 0.02194 0.02208 Eigenvalues --- 0.02214 0.02217 0.02222 0.02251 0.02261 Eigenvalues --- 0.02275 0.02284 0.02303 0.02324 0.02496 Eigenvalues --- 0.02526 0.02748 0.02841 0.03062 0.03909 Eigenvalues --- 0.04928 0.05205 0.05394 0.05534 0.05621 Eigenvalues --- 0.05695 0.05965 0.06400 0.06489 0.06796 Eigenvalues --- 0.07891 0.08246 0.08451 0.09337 0.12440 Eigenvalues --- 0.14383 0.15057 0.15348 0.15897 0.15997 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16019 Eigenvalues --- 0.16028 0.16082 0.16140 0.16330 0.17026 Eigenvalues --- 0.17538 0.19751 0.21009 0.21967 0.22206 Eigenvalues --- 0.22746 0.23200 0.23282 0.23984 0.24122 Eigenvalues --- 0.24246 0.24664 0.24870 0.25001 0.25209 Eigenvalues --- 0.25551 0.25905 0.26077 0.26437 0.27622 Eigenvalues --- 0.28778 0.29263 0.29897 0.31095 0.32081 Eigenvalues --- 0.32659 0.33072 0.33394 0.34512 0.34549 Eigenvalues --- 0.34634 0.34709 0.34880 0.35122 0.35421 Eigenvalues --- 0.35485 0.35495 0.35523 0.35589 0.35665 Eigenvalues --- 0.35729 0.35818 0.36001 0.36061 0.36253 Eigenvalues --- 0.36359 0.40266 0.42051 0.42349 0.42585 Eigenvalues --- 0.43319 0.43586 0.44703 0.45908 0.46254 Eigenvalues --- 0.46716 0.47128 0.47423 0.47855 0.47917 Eigenvalues --- 0.48404 0.48764 0.49675 0.50137 0.51879 Eigenvalues --- 0.52405 0.53550 0.55014 0.56507 0.60993 Eigenvalues --- 0.64576 0.66508 1.28054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.03755741D-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: 0.09477 0.90523 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 -0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 -0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 -0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 0.00000 -0.00000 0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 0.00000 0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 -0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.62783 0.00000 -0.00000 0.00000 0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 -0.00000 0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 0.00000 0.00000 2.04676 R38 2.04156 0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 0.00000 0.00000 2.64578 R42 2.04155 0.00000 -0.00000 0.00000 -0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 -0.00000 -0.00000 0.00000 0.00000 2.04917 R45 2.61912 -0.00000 -0.00000 0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 -0.00000 0.00000 0.00000 2.04757 R47 2.64509 0.00000 0.00000 -0.00000 0.00000 2.64509 R48 2.04846 0.00000 -0.00000 0.00000 0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 -0.00000 0.00000 0.00000 2.71260 A1 1.56136 -0.00000 -0.00000 0.00000 0.00000 1.56136 A2 1.87569 -0.00000 0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 -0.00000 -0.00000 0.00000 0.00000 2.09721 A4 1.91070 -0.00000 -0.00000 0.00000 0.00000 1.91070 A5 2.26821 0.00000 -0.00000 0.00000 0.00000 2.26821 A6 1.95297 0.00000 -0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 0.00000 -0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 -0.00000 -0.00000 0.00000 -0.00000 1.79082 A9 1.87538 -0.00000 -0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 0.00000 -0.00000 0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 -0.00000 -0.00000 0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 -0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 0.00000 -0.00000 0.00000 0.00000 1.95992 A17 1.85630 -0.00000 -0.00000 0.00000 0.00000 1.85630 A18 1.92548 -0.00000 -0.00000 0.00000 0.00000 1.92548 A19 1.89944 0.00000 -0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 0.00000 -0.00000 -0.00000 1.87471 A21 1.93250 -0.00000 -0.00000 0.00000 0.00000 1.93250 A22 1.89715 0.00000 -0.00000 0.00000 0.00000 1.89715 A23 1.87827 0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 0.00000 -0.00000 0.00000 0.00000 1.89912 A25 1.94837 -0.00000 0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 -0.00000 -0.00000 0.00000 0.00000 1.90769 A27 2.14558 -0.00000 -0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 0.00000 0.00000 0.00000 0.00000 2.03128 A30 1.92431 0.00000 0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 -0.00000 -0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 -0.00000 -0.00000 0.00000 0.00000 1.91882 A33 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 0.00000 -0.00000 0.00000 0.00000 1.89261 A36 1.98573 -0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11377 0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18366 -0.00000 -0.00000 0.00000 0.00000 2.18366 A39 2.08228 0.00000 -0.00000 0.00000 0.00000 2.08228 A40 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 A41 2.15878 -0.00000 -0.00000 -0.00000 -0.00000 2.15878 A42 2.13251 -0.00000 -0.00000 0.00000 0.00000 2.13251 A43 2.05890 -0.00000 -0.00000 -0.00000 -0.00000 2.05890 A44 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A45 2.00355 -0.00000 0.00000 0.00000 0.00000 2.00355 A46 2.07296 -0.00000 0.00000 0.00000 0.00000 2.07296 A47 2.20659 0.00000 -0.00000 -0.00000 -0.00000 2.20659 A48 2.04676 -0.00000 -0.00000 0.00000 0.00000 2.04676 A49 2.11199 -0.00000 0.00000 -0.00000 -0.00000 2.11199 A50 2.12443 0.00000 -0.00000 0.00000 0.00000 2.12443 A51 2.06676 0.00000 -0.00000 -0.00000 -0.00000 2.06676 A52 2.12037 0.00000 -0.00000 0.00000 0.00000 2.12037 A53 2.09606 -0.00000 0.00000 -0.00000 -0.00000 2.09606 A54 1.92810 0.00000 0.00000 -0.00000 -0.00000 1.92810 A55 2.14125 0.00000 -0.00000 0.00000 0.00000 2.14125 A56 2.21382 -0.00000 -0.00000 -0.00000 -0.00000 2.21382 A57 1.92114 -0.00000 -0.00000 -0.00000 -0.00000 1.92114 A58 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A59 2.25062 -0.00000 -0.00000 -0.00000 -0.00000 2.25062 A60 2.06846 -0.00000 -0.00000 0.00000 -0.00000 2.06846 A61 2.08445 -0.00000 0.00000 -0.00000 -0.00000 2.08445 A62 2.13027 0.00000 0.00000 -0.00000 0.00000 2.13027 A63 2.12162 0.00000 -0.00000 -0.00000 -0.00000 2.12162 A64 2.08392 -0.00000 -0.00000 -0.00000 -0.00000 2.08392 A65 2.07764 0.00000 0.00000 0.00000 0.00000 2.07764 A66 2.00330 0.00000 0.00000 -0.00000 0.00000 2.00330 A67 2.12355 -0.00000 -0.00000 0.00000 -0.00000 2.12355 A68 2.15632 -0.00000 -0.00000 0.00000 0.00000 2.15632 A69 2.10725 0.00000 -0.00000 -0.00000 -0.00000 2.10725 A70 2.10143 0.00000 -0.00000 -0.00000 -0.00000 2.10143 A71 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A72 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A73 2.07690 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-0.00001 -0.75326 D7 1.36095 -0.00000 0.00000 -0.00001 -0.00001 1.36094 D8 3.03683 -0.00000 -0.00001 0.00002 0.00001 3.03684 D9 0.01047 -0.00000 0.00000 -0.00000 -0.00000 0.01047 D10 -1.02959 -0.00000 -0.00000 0.00001 0.00001 -1.02958 D11 1.05562 -0.00000 -0.00000 0.00002 0.00001 1.05563 D12 3.11982 -0.00000 -0.00000 0.00002 0.00001 3.11983 D13 1.97010 -0.00000 -0.00001 0.00004 0.00002 1.97012 D14 -2.22787 -0.00000 -0.00001 0.00004 0.00002 -2.22785 D15 -0.16368 -0.00000 -0.00001 0.00004 0.00002 -0.16365 D16 -0.01670 0.00000 -0.00000 0.00000 0.00000 -0.01669 D17 3.13073 -0.00000 0.00000 -0.00000 -0.00000 3.13073 D18 -3.02822 0.00000 0.00001 -0.00002 -0.00001 -3.02823 D19 0.11920 0.00000 0.00001 -0.00002 -0.00001 0.11919 D20 -0.00615 0.00000 0.00000 -0.00000 0.00000 -0.00615 D21 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D22 0.00176 -0.00000 -0.00000 0.00000 0.00000 0.00176 D23 -3.12652 -0.00000 -0.00000 0.00000 0.00000 -3.12652 D24 -0.00118 -0.00000 -0.00000 0.00000 0.00000 -0.00118 D25 3.13496 0.00000 -0.00000 0.00000 0.00000 3.13496 D26 0.01477 -0.00000 0.00000 -0.00000 -0.00000 0.01477 D27 -3.13295 0.00000 -0.00000 0.00000 0.00000 -3.13295 D28 -0.00840 0.00000 0.00000 0.00000 0.00000 -0.00840 D29 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D30 -0.91473 0.00000 -0.00000 0.00001 0.00001 -0.91472 D31 1.25521 -0.00000 -0.00000 0.00001 0.00001 1.25522 D32 -2.98206 0.00000 -0.00000 0.00001 0.00001 -2.98205 D33 -2.98532 -0.00000 -0.00000 0.00001 0.00001 -2.98531 D34 -0.81538 -0.00000 -0.00000 0.00001 0.00001 -0.81537 D35 1.23054 -0.00000 -0.00000 0.00001 0.00001 1.23054 D36 1.18116 0.00000 -0.00000 0.00001 0.00001 1.18117 D37 -2.93208 -0.00000 -0.00000 0.00001 0.00001 -2.93207 D38 -0.88617 0.00000 -0.00000 0.00001 0.00001 -0.88616 D39 1.23296 -0.00000 -0.00000 0.00000 -0.00000 1.23296 D40 -0.85107 -0.00000 -0.00000 -0.00000 -0.00000 -0.85107 D41 -2.95795 -0.00000 -0.00000 -0.00000 -0.00000 -2.95795 D42 -2.99575 0.00000 -0.00000 0.00000 -0.00000 -2.99575 D43 1.20340 0.00000 -0.00000 -0.00000 -0.00000 1.20340 D44 -0.90348 -0.00000 -0.00000 -0.00000 -0.00000 -0.90348 D45 -0.88602 -0.00000 -0.00000 0.00000 -0.00000 -0.88602 D46 -2.97005 -0.00000 -0.00000 -0.00000 -0.00000 -2.97005 D47 1.20625 -0.00000 -0.00000 -0.00000 -0.00000 1.20625 D48 -3.06601 -0.00000 -0.00000 0.00001 0.00000 -3.06601 D49 0.07039 -0.00000 -0.00000 0.00001 0.00000 0.07039 D50 1.15480 0.00000 -0.00000 0.00001 0.00000 1.15480 D51 -1.99199 0.00000 -0.00000 0.00001 0.00000 -1.99198 D52 -0.96380 -0.00000 -0.00000 0.00001 0.00000 -0.96379 D53 2.17260 -0.00000 -0.00000 0.00001 0.00000 2.17261 D54 1.11837 0.00000 0.00000 0.00000 0.00000 1.11837 D55 -0.98362 0.00000 0.00000 0.00000 0.00000 -0.98361 D56 -3.07213 0.00000 0.00000 0.00000 0.00000 -3.07213 D57 -1.07085 -0.00000 0.00000 0.00000 0.00000 -1.07085 D58 3.11035 -0.00000 0.00000 0.00000 0.00000 3.11035 D59 1.02184 -0.00000 0.00000 0.00000 0.00000 1.02184 D60 -3.12354 0.00000 0.00000 0.00000 0.00000 -3.12354 D61 1.05766 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0.00000 0.00000 0.00299 D80 -3.13697 -0.00000 -0.00000 0.00000 0.00000 -3.13697 D81 0.00061 -0.00000 -0.00000 0.00000 0.00000 0.00061 D82 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D83 3.13442 -0.00000 0.00000 0.00000 0.00000 3.13442 D84 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D85 0.00341 -0.00000 -0.00000 -0.00000 -0.00000 0.00341 D86 -3.12311 -0.00000 0.00000 0.00000 0.00000 -3.12311 D87 3.13051 0.00000 0.00000 -0.00000 -0.00000 3.13051 D88 0.00399 0.00000 0.00000 0.00000 0.00000 0.00399 D89 -2.92820 0.00000 0.00001 0.00005 0.00005 -2.92815 D90 0.21509 0.00000 0.00001 0.00005 0.00006 0.21514 D91 0.22840 0.00000 0.00001 0.00005 0.00006 0.22846 D92 -2.91149 0.00000 0.00001 0.00005 0.00006 -2.91143 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00069 -0.00000 -0.00000 0.00000 0.00000 0.00069 D95 -0.00150 0.00000 -0.00000 0.00000 0.00000 -0.00150 D96 3.14063 0.00000 -0.00000 0.00000 0.00000 3.14063 D97 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D98 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13912 0.00000 0.00000 -0.00000 -0.00000 3.13912 D101 -3.13027 -0.00000 -0.00000 0.00000 0.00000 -3.13027 D102 0.02489 0.00000 0.00000 0.00001 0.00001 0.02489 D103 0.00963 -0.00000 0.00000 0.00000 0.00000 0.00963 D104 -3.11840 0.00000 0.00000 0.00000 0.00000 -3.11839 D105 3.13232 0.00000 0.00000 -0.00000 -0.00000 3.13232 D106 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00718 D107 -0.00762 -0.00000 -0.00000 -0.00000 -0.00000 -0.00762 D108 3.13607 0.00000 -0.00000 -0.00000 -0.00000 3.13607 D109 -0.00514 0.00000 0.00000 -0.00000 -0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D111 3.12309 -0.00000 -0.00000 -0.00000 -0.00000 3.12309 D112 -0.01174 -0.00000 -0.00000 -0.00000 -0.00000 -0.01174 D113 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D115 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D116 0.00087 -0.00000 -0.00000 0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D119 3.13339 -0.00000 -0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 -0.00000 0.00000 0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.822446D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758880 -1.708863 2.595365 2 9 0 -3.549898 -0.981870 1.771362 3 9 0 -6.992979 -0.952898 -1.393271 4 8 0 -0.814898 0.231200 -1.270369 5 7 0 -2.111733 2.017691 0.699435 6 7 0 1.553708 -1.055949 0.250848 7 7 0 -1.844011 2.724639 -0.423025 8 7 0 -3.651460 3.571108 0.627011 9 7 0 8.626137 1.001709 -1.667483 10 6 0 -1.512633 -0.224615 -0.138029 11 6 0 -0.879755 -1.584676 0.284819 12 6 0 -1.359980 0.815568 0.999489 13 6 0 -2.998401 -0.432619 -0.467551 14 6 0 -0.817418 -2.562687 -0.892883 15 6 0 0.487348 -1.413736 0.896253 16 6 0 -3.943222 -0.796316 0.490262 17 6 0 -3.470656 -0.255250 -1.767949 18 6 0 2.655983 -0.987360 1.076715 19 6 0 -5.286858 -0.977084 0.213081 20 6 0 -4.810292 -0.426557 -2.099268 21 6 0 -3.195481 2.528528 1.301682 22 6 0 2.413454 -1.305255 2.384418 23 6 0 -5.696583 -0.784506 -1.096944 24 6 0 3.950458 -0.574593 0.500784 25 6 0 -2.794228 3.643732 -0.420069 26 6 0 5.148902 -0.723954 1.209473 27 6 0 3.985172 -0.018201 -0.783531 28 6 0 6.353260 -0.318253 0.657516 29 6 0 5.184392 0.388976 -1.346568 30 6 0 6.374177 0.241649 -0.625172 31 6 0 7.619627 0.661804 -1.202079 32 1 0 -1.533291 -2.001980 1.055945 33 1 0 -0.304796 1.077919 1.097331 34 1 0 -1.724111 0.427688 1.949754 35 1 0 -0.155891 -2.177018 -1.669265 36 1 0 -1.812395 -2.713204 -1.318450 37 1 0 -0.436363 -3.529169 -0.554828 38 1 0 -1.006744 1.179333 -1.369372 39 1 0 -2.756420 0.018045 -2.534811 40 1 0 -5.984388 -1.255956 0.992386 41 1 0 -5.164706 -0.286469 -3.113108 42 1 0 -3.603685 2.118393 2.213991 43 1 0 3.097927 -1.312009 3.219592 44 1 0 -2.863470 4.390514 -1.197671 45 1 0 5.150323 -1.171912 2.196997 46 1 0 3.058061 0.092283 -1.333346 47 1 0 7.277070 -0.438547 1.211732 48 1 0 5.203466 0.821539 -2.340428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446691 0.000000 3 F 8.750544 4.676596 0.000000 4 O 4.602664 4.266602 6.291731 0.000000 5 N 5.071703 3.494955 6.085260 2.958624 0.000000 6 N 2.560235 5.325809 8.703999 3.095343 4.804576 7 N 5.961682 4.632882 6.401370 2.827420 1.353280 8 N 7.155670 4.695686 5.976113 4.775052 2.188404 9 N 9.349482 12.806876 15.743331 9.480745 11.042480 10 C 3.851520 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114939 6.370765 2.391699 3.829716 12 C 3.661849 2.936377 6.370514 2.406419 1.449229 13 C 5.012724 2.370349 4.133316 2.419268 2.855181 14 C 3.921939 4.130815 6.401513 2.819274 5.019023 15 C 1.745798 4.153514 7.836427 3.015943 4.309135 16 C 5.232013 1.352905 3.587929 3.733902 3.364036 17 C 6.248237 3.613997 3.610243 2.745409 3.619519 18 C 2.534929 6.244640 9.960145 4.363566 5.648344 19 C 6.539245 2.333515 2.343459 4.864052 4.391655 20 C 7.395915 4.108375 2.353634 4.133145 4.592310 21 C 5.938524 3.559369 5.814129 4.190506 1.340958 22 C 1.716104 6.003497 10.142784 5.112770 5.861608 23 C 7.494036 3.588090 1.340451 4.989247 4.891875 24 C 3.982462 7.618108 11.112577 5.147320 6.596177 25 C 7.097019 5.173934 6.301241 4.035607 2.088803 26 C 4.707763 8.720743 12.419822 6.529077 7.777761 27 C 4.968324 8.014575 11.034729 4.831137 6.596688 28 C 6.081623 9.987671 13.517788 7.443193 8.781485 29 C 6.286885 9.374888 12.251170 6.001848 7.750631 30 C 6.760763 10.282394 13.442387 7.217976 8.770380 31 C 8.192100 11.674815 14.702792 8.445786 10.007674 32 H 2.776648 2.370474 6.075149 3.303774 4.076696 33 H 3.337913 3.902273 7.420183 2.565763 2.075214 34 H 3.338698 2.313477 6.390838 3.351786 2.059529 35 H 4.386690 4.978511 6.951288 2.528423 5.199196 36 H 4.789374 3.945044 5.471994 3.109152 5.151973 37 H 3.829600 4.646933 7.094320 3.846513 5.928549 38 H 5.213275 4.582864 6.354683 0.972400 2.490744 39 H 6.454320 4.491387 4.493804 2.326748 3.856754 40 H 6.945957 2.570733 2.607769 5.835693 5.079374 41 H 8.348577 5.191265 2.597027 4.752315 5.400489 42 H 5.815953 3.132163 5.825160 4.845575 2.128366 43 H 2.453221 6.811749 11.101074 6.152353 6.676724 44 H 8.044311 6.176475 6.755972 4.637005 3.129602 45 H 4.442048 8.712699 12.664825 7.040967 8.071786 46 H 4.895419 7.379575 10.105415 3.875961 5.879299 47 H 6.783431 10.855027 14.514989 8.490543 9.718290 48 H 7.107694 9.837706 12.361189 6.141191 8.011471 6 7 8 9 10 6 N 0.000000 7 N 5.127519 0.000000 8 N 6.974592 2.255207 0.000000 9 N 7.611387 10.683687 12.751703 0.000000 10 C 3.200748 2.981465 4.423503 10.326556 0.000000 11 C 2.490471 4.472251 5.863579 10.043050 1.558557 12 C 3.542967 2.429482 3.603141 10.337791 1.548944 13 C 4.650412 3.361976 4.201712 11.773998 1.536020 14 C 3.033252 5.406522 6.925700 10.123520 2.553372 15 C 1.296797 4.929694 6.484666 8.868315 2.546306 16 C 5.508264 4.199751 4.379294 12.879346 2.574753 17 C 5.473655 3.651648 4.517692 12.162338 2.547829 18 C 1.379048 6.023131 7.795237 6.865112 4.408486 19 C 6.841125 5.095153 4.850971 14.178279 3.864487 20 C 6.813198 4.640975 4.975622 13.519024 3.842108 21 C 6.042146 2.199896 1.322903 12.284046 3.533347 22 C 2.313750 6.499830 7.978132 7.767717 4.790061 23 C 7.379495 5.254577 5.111352 14.444944 4.328791 24 C 2.457353 6.731584 8.659788 5.389628 5.511436 25 C 6.437521 1.321988 1.355174 11.788175 4.084867 26 C 3.735586 7.966096 9.809852 4.831766 6.814775 27 C 2.838817 6.452326 8.555169 4.833233 5.539417 28 C 4.872912 8.810335 10.734174 3.509116 7.906575 29 C 4.221542 7.463693 9.596524 3.510561 6.832804 30 C 5.068342 8.587474 10.637982 2.595271 7.915585 31 C 6.469703 9.717132 11.783337 1.159827 9.236673 32 H 3.327569 4.962341 5.977453 10.938610 2.141268 33 H 2.953636 2.718888 4.199685 9.349416 2.163696 34 H 3.978889 3.304609 3.917323 10.979141 2.197512 35 H 2.804703 5.331895 7.108645 9.339611 2.827951 36 H 4.066920 5.511164 6.830780 11.085367 2.770619 37 H 3.275104 6.411627 7.883371 10.192927 3.500308 38 H 3.765304 1.996136 4.086643 9.639130 1.934735 39 H 5.243144 3.552152 4.839677 11.457856 2.711172 40 H 7.577121 5.915339 5.373695 15.021298 4.726319 41 H 7.552840 5.227842 5.582052 13.926112 4.710898 42 H 6.366245 3.227668 2.152015 12.879495 3.923542 43 H 3.356132 7.347512 8.724709 7.732911 5.806316 44 H 7.160560 2.101074 2.149841 11.988152 4.924126 45 H 4.091038 8.424271 10.120894 5.633837 7.123532 46 H 2.468033 5.638111 7.807874 5.651741 4.735024 47 H 5.836211 9.791440 11.655557 3.490588 8.895308 48 H 4.853906 7.547526 9.735273 3.492850 7.144997 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909993 3.078113 0.000000 15 C 1.507330 2.897080 3.869496 2.494697 0.000000 16 C 3.169945 3.087170 1.393689 3.847572 4.491769 17 C 3.562864 3.641471 1.394819 3.623490 4.909772 18 C 3.672238 4.402780 5.887661 4.292492 2.217508 19 C 4.449368 4.387756 2.448824 4.869619 5.830853 20 C 4.740700 4.801022 2.438337 4.686305 6.165441 21 C 4.828566 2.528759 3.455057 6.032559 5.410088 22 C 3.915560 4.544747 6.179271 4.770783 2.436449 23 C 5.074581 5.075568 2.792874 5.197097 6.527616 24 C 4.939419 5.511987 7.017440 5.350464 3.585204 25 C 5.612336 3.474294 4.081737 6.530770 6.170853 26 C 6.159588 6.691769 8.323210 6.587702 4.722710 27 C 5.221372 5.696050 7.002991 5.436105 4.123587 28 C 7.352498 7.803625 9.419788 7.672017 5.972102 29 C 6.582598 6.965254 8.270779 6.703720 5.508379 30 C 7.535454 7.923767 9.398122 7.723665 6.301570 31 C 8.916111 9.246831 10.699524 9.037515 7.718826 32 H 1.093567 2.823437 2.632581 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180639 2.622264 34 H 2.744914 1.089057 2.864840 4.224337 3.064516 35 H 2.166401 4.186603 3.544983 1.090471 2.752861 36 H 2.171144 4.246145 2.707712 1.092585 3.447078 37 H 2.163945 4.705922 4.019985 1.092507 2.726524 38 H 3.223697 2.422519 2.716316 3.776983 3.753582 39 H 3.747119 3.882957 2.129605 3.621579 4.933987 40 H 5.163912 5.067189 3.424239 5.653261 6.474373 41 H 5.620681 5.709980 3.422457 5.386045 7.020785 42 H 4.985401 2.864713 3.750294 6.271241 5.563175 43 H 4.950675 5.415568 7.178688 5.814342 3.496194 44 H 6.468059 4.457379 4.879948 7.254393 7.021525 45 H 6.339451 6.911451 8.605119 6.862620 4.847035 46 H 4.575701 5.048202 6.140509 4.718285 3.721259 47 H 8.288942 8.730205 10.411788 8.629143 6.866647 48 H 7.048926 7.364366 8.505951 7.056870 6.141199 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627967 6.794395 0.000000 19 C 1.383786 2.782824 7.989662 0.000000 20 C 2.755757 1.390590 8.133058 2.424285 0.000000 21 C 3.503157 4.153044 6.830206 4.224716 4.786085 22 C 6.652381 7.277871 1.367467 8.007322 8.547400 23 C 2.365087 2.384347 8.633152 1.386047 1.385025 24 C 7.896801 7.766728 1.475716 9.250555 9.139634 25 C 4.675779 4.180477 7.306995 5.288291 4.842672 26 C 9.120813 9.131348 2.510309 10.486275 10.498655 27 C 8.067679 7.524271 2.483250 9.374606 8.902702 28 C 10.308931 10.119100 3.780646 11.667216 11.499412 29 C 9.385745 8.689215 3.762905 10.674535 10.056110 30 C 10.429300 9.923386 4.269876 11.754476 11.300964 31 C 11.776656 11.142512 5.705296 13.086863 12.509691 32 H 2.753433 3.844324 4.310441 3.981218 4.814153 33 H 4.137564 4.473236 3.609988 5.461307 5.725486 34 H 2.924510 4.163909 4.685059 4.205067 5.162250 35 H 4.573158 3.832831 4.106377 5.595524 4.991238 36 H 3.389148 2.998902 5.355536 4.175116 3.850430 37 H 4.567140 4.625705 4.322653 5.534449 5.580569 38 H 3.998041 2.878847 4.908510 5.047145 4.192685 39 H 3.350037 1.083006 6.583925 3.865787 2.146102 40 H 2.151686 3.865191 8.644956 1.082420 3.409506 41 H 3.838781 2.163385 8.899946 3.399324 1.083099 42 H 3.403242 4.637642 7.079728 4.051999 5.151396 43 H 7.569211 8.314961 2.211930 8.913804 9.571532 44 H 5.560412 4.719853 8.034844 6.055917 5.273250 45 H 9.259946 9.533224 2.740588 10.625848 10.873238 46 H 7.289247 6.552390 2.671271 8.554102 7.922551 47 H 11.249154 11.154627 4.655520 12.615055 12.532644 48 H 9.710415 8.759429 4.630188 10.945426 10.094119 21 22 23 24 25 21 C 0.000000 22 C 6.879707 0.000000 23 C 4.794279 8.841027 0.000000 24 C 7.831682 2.538568 9.780705 0.000000 25 C 2.090241 7.712170 5.337707 8.008309 0.000000 26 C 8.956332 3.033329 11.088182 1.400292 9.210070 27 C 7.899096 3.763338 9.717090 1.400087 7.713761 28 C 9.984867 4.413438 12.185821 2.421514 10.026716 29 C 9.045064 4.946593 10.946917 2.421522 8.666615 30 C 10.026013 5.209402 12.123482 2.794359 9.781405 31 C 11.257000 6.620916 13.394936 4.229802 10.860562 32 H 4.832056 4.222210 4.842538 5.693605 5.970146 33 H 3.240693 3.837316 6.111861 4.603677 3.883705 34 H 2.645460 4.506824 5.150953 5.941785 4.135716 35 H 6.340962 4.877894 5.741594 4.913144 6.511715 36 H 6.021111 5.792353 4.342333 6.410440 6.494745 37 H 6.910504 4.659014 5.957934 5.393332 7.551701 38 H 3.707482 5.653483 5.091706 5.581002 3.188970 39 H 4.605863 7.257929 3.369882 7.385680 4.197519 40 H 4.711261 8.512574 2.161110 9.970310 6.014905 41 H 5.593963 9.417496 2.143793 9.809661 5.321475 42 H 1.080347 6.925054 4.875381 8.200751 3.149627 43 H 7.618077 1.079845 9.810920 2.943214 8.516102 44 H 3.134324 8.550969 5.900636 8.600386 1.080344 45 H 9.173184 2.746518 11.342641 2.161853 9.651702 46 H 7.210094 4.023730 8.801616 2.145956 6.906240 47 H 10.885125 5.077513 13.182008 3.404453 10.989031 48 H 9.312415 5.884861 11.087682 3.404658 8.695726 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805044 6.145933 8.074117 7.524361 8.389760 33 H 5.744749 4.810712 6.817070 6.048014 6.948024 34 H 7.008038 6.345516 8.214026 7.654714 8.499830 35 H 6.208008 4.753254 7.158070 5.933556 7.041439 36 H 7.668583 6.415681 8.736026 7.653714 8.731080 37 H 6.494395 5.650590 7.607807 6.897216 7.785079 38 H 6.940095 5.166868 7.779505 6.241422 7.477371 39 H 8.778630 6.965440 9.658691 8.037786 9.330837 40 H 11.148107 10.201864 12.377761 11.529013 12.553622 41 H 11.191363 9.445590 12.119495 10.520491 11.815860 42 H 9.257201 8.434508 10.368250 9.638400 10.542331 43 H 2.931363 4.299552 4.260162 5.300614 5.284873 44 H 9.805622 8.155499 10.514861 8.989024 10.142729 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261774 3.316126 0.000000 34 H 9.863787 2.595880 1.778730 0.000000 35 H 8.290709 3.058536 4.274441 4.726638 0.000000 36 H 10.018346 2.494292 4.741463 4.533669 1.776111 37 H 9.103964 2.475914 4.896141 4.856742 1.774527 38 H 8.643500 4.034869 2.566639 3.477956 3.475483 39 H 10.481076 4.297683 4.508464 4.620042 3.511441 40 H 13.912681 4.513630 6.141315 4.679868 6.473338 41 H 12.961112 5.788883 6.573285 6.162815 5.545005 42 H 11.821756 4.754480 3.634857 2.541870 6.739252 43 H 6.625171 5.158062 4.668433 5.281201 5.936034 44 H 11.126483 6.907397 4.773587 5.187332 7.119400 45 H 4.584070 6.830938 6.002444 7.062414 6.641848 46 H 4.598855 5.583472 4.264795 5.810371 3.948678 47 H 2.674809 8.949360 7.732881 9.072832 8.159126 48 H 2.675666 8.055526 6.498066 8.157946 6.177743 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975363 4.812360 0.000000 39 H 3.135353 4.678218 2.401709 0.000000 40 H 4.986889 6.192088 6.023742 4.948128 0.000000 41 H 4.510857 6.278306 4.741080 2.495395 4.297308 42 H 6.247495 7.042247 4.523983 5.261220 4.306541 43 H 6.831430 5.626122 6.641814 8.315983 9.351579 44 H 7.182071 8.308157 3.713299 4.573607 6.813156 45 H 7.950686 6.658848 7.493786 9.290996 11.199997 46 H 5.620705 5.092347 4.207804 5.937779 9.433592 47 H 9.705373 8.495276 8.826166 10.719887 13.288436 48 H 7.922193 7.343343 6.295845 8.002698 11.857137 41 42 43 44 45 41 H 0.000000 42 H 6.049639 0.000000 43 H 10.460685 7.595426 0.000000 44 H 5.553265 4.165320 9.357843 0.000000 45 H 11.635337 9.351955 2.297316 10.328855 0.000000 46 H 8.421693 7.814575 4.764753 7.318314 4.294074 47 H 13.172895 11.222000 4.718016 11.487193 2.455936 48 H 10.455798 9.999523 6.316577 8.894882 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833375 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6005953226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5584564703 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2412 926. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000452 -0.000002847 -0.000001800 2 9 0.000000320 -0.000001890 -0.000000419 3 9 -0.000000167 0.000001554 0.000000181 4 8 -0.000000258 0.000001367 0.000000425 5 7 0.000000366 -0.000000740 0.000002842 6 7 0.000000015 -0.000000209 -0.000001330 7 7 -0.000000069 0.000000573 0.000003414 8 7 0.000000066 -0.000000623 0.000004538 9 7 -0.000000195 0.000001686 -0.000000196 10 6 -0.000000027 0.000000179 0.000000055 11 6 0.000000039 -0.000000349 -0.000001435 12 6 0.000000066 -0.000001101 0.000001230 13 6 0.000000014 0.000000463 0.000000170 14 6 -0.000000151 0.000000960 -0.000002503 15 6 0.000000101 -0.000001076 -0.000001546 16 6 -0.000000026 -0.000000526 -0.000000209 17 6 -0.000000316 0.000001879 0.000000302 18 6 0.000000261 -0.000001243 -0.000001356 19 6 0.000000088 -0.000000207 -0.000000079 20 6 -0.000000301 0.000002301 0.000000387 21 6 0.000000090 -0.000001497 0.000003234 22 6 0.000000313 -0.000002618 -0.000001744 23 6 -0.000000255 0.000001197 0.000000133 24 6 0.000000046 -0.000000593 -0.000001141 25 6 0.000000001 0.000000480 0.000004259 26 6 0.000000137 -0.000001398 -0.000001451 27 6 -0.000000113 0.000000720 -0.000000487 28 6 0.000000179 -0.000000823 -0.000001167 29 6 -0.000000251 0.000001419 -0.000000393 30 6 -0.000000144 0.000000556 -0.000000618 31 6 -0.000000164 0.000001220 -0.000000372 32 1 0.000000114 -0.000001108 -0.000001825 33 1 0.000000183 -0.000001226 0.000001267 34 1 0.000000359 -0.000002108 0.000000847 35 1 -0.000000286 0.000001767 -0.000002229 36 1 -0.000000238 0.000001416 -0.000002550 37 1 -0.000000128 0.000000572 -0.000003619 38 1 -0.000000171 0.000001420 0.000001542 39 1 -0.000000373 0.000002764 0.000000550 40 1 0.000000134 -0.000001035 -0.000000333 41 1 -0.000000483 0.000003385 0.000000594 42 1 0.000000433 -0.000002414 0.000002959 43 1 0.000000475 -0.000003552 -0.000001788 44 1 -0.000000130 0.000001306 0.000005279 45 1 0.000000348 -0.000002406 -0.000001994 46 1 -0.000000196 0.000001380 -0.000000281 47 1 0.000000188 -0.000001400 -0.000001512 48 1 -0.000000345 0.000002427 0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005279 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000035 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 97 DE= -3.64D-12 DEPred=-1.82D-11 R= 2.00D-01 Trust test= 2.00D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00174 0.00289 0.00330 0.00439 0.00608 Eigenvalues --- 0.00903 0.01059 0.01207 0.01491 0.01526 Eigenvalues --- 0.01763 0.01876 0.01972 0.02085 0.02101 Eigenvalues --- 0.02153 0.02160 0.02174 0.02197 0.02209 Eigenvalues --- 0.02211 0.02217 0.02224 0.02250 0.02263 Eigenvalues --- 0.02275 0.02284 0.02308 0.02329 0.02489 Eigenvalues --- 0.02520 0.02737 0.02816 0.03044 0.03909 Eigenvalues --- 0.04960 0.05220 0.05377 0.05526 0.05619 Eigenvalues --- 0.05689 0.05951 0.06374 0.06479 0.06943 Eigenvalues --- 0.07866 0.08229 0.08406 0.09335 0.12422 Eigenvalues --- 0.14380 0.14919 0.15297 0.15920 0.15994 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16020 Eigenvalues --- 0.16025 0.16073 0.16138 0.16359 0.17083 Eigenvalues --- 0.17602 0.19626 0.20518 0.21966 0.22081 Eigenvalues --- 0.22740 0.23083 0.23294 0.24017 0.24089 Eigenvalues --- 0.24253 0.24678 0.24867 0.25004 0.25118 Eigenvalues --- 0.25513 0.25900 0.26024 0.26439 0.27534 Eigenvalues --- 0.28766 0.29134 0.29992 0.30950 0.32111 Eigenvalues --- 0.32637 0.32927 0.33245 0.34511 0.34551 Eigenvalues --- 0.34630 0.34702 0.34891 0.35096 0.35239 Eigenvalues --- 0.35477 0.35488 0.35510 0.35573 0.35644 Eigenvalues --- 0.35718 0.35797 0.35990 0.36053 0.36240 Eigenvalues --- 0.36304 0.40201 0.42032 0.42250 0.42608 Eigenvalues --- 0.43265 0.43570 0.44584 0.45923 0.46288 Eigenvalues --- 0.46713 0.47174 0.47496 0.47858 0.47885 Eigenvalues --- 0.48451 0.48703 0.49720 0.50252 0.52030 Eigenvalues --- 0.52347 0.53527 0.54957 0.56558 0.61115 Eigenvalues --- 0.64466 0.66301 1.28075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-2.54184052D-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: 0.73305 0.26695 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 -0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 -0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 -0.00000 0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 0.00000 -0.00000 2.04548 R36 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 0.00000 -0.00000 0.00000 0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 0.00000 -0.00000 0.00000 0.00000 2.61830 R44 2.04917 -0.00000 -0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 -0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 0.00000 -0.00000 0.00000 0.00000 2.64509 R48 2.04846 -0.00000 -0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 0.00000 -0.00000 0.00000 0.00000 2.64407 R50 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 0.00000 -0.00000 0.00000 0.00000 2.71260 A1 1.56136 -0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 0.00000 0.00000 0.00000 0.00000 1.87569 A3 2.09721 0.00000 -0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 -0.00000 -0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 -0.00000 -0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 0.00000 -0.00000 0.00000 1.95297 A7 1.79173 0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 -0.00000 -0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 -0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A15 1.94445 0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 0.00000 -0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 -0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 -0.00000 -0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87471 0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 -0.00000 -0.00000 -0.00000 -0.00000 1.93250 A22 1.89715 0.00000 -0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 0.00000 -0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 -0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 -0.00000 -0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 -0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 0.00000 0.00000 0.00000 0.00000 2.10632 A29 2.03128 -0.00000 -0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A31 1.92868 -0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 -0.00000 -0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 -0.00000 -0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 0.00000 -0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 0.00000 -0.00000 -0.00000 -0.00000 1.89261 A36 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0.00000 0.00000 0.00000 1.92810 A55 2.14125 -0.00000 -0.00000 -0.00000 -0.00000 2.14125 A56 2.21382 0.00000 0.00000 0.00000 0.00000 2.21383 A57 1.92114 0.00000 0.00000 0.00000 0.00000 1.92114 A58 2.11133 -0.00000 -0.00000 -0.00000 -0.00000 2.11133 A59 2.25062 0.00000 0.00000 0.00000 0.00000 2.25062 A60 2.06846 -0.00000 0.00000 0.00000 0.00000 2.06846 A61 2.08445 0.00000 0.00000 0.00000 0.00000 2.08445 A62 2.13027 -0.00000 -0.00000 -0.00000 -0.00000 2.13027 A63 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A64 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A65 2.07764 0.00000 -0.00000 0.00000 -0.00000 2.07764 A66 2.00330 -0.00000 -0.00000 -0.00000 -0.00000 2.00330 A67 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A68 2.15632 0.00000 -0.00000 0.00000 -0.00000 2.15632 A69 2.10725 0.00000 0.00000 -0.00000 0.00000 2.10725 A70 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A71 2.07443 -0.00000 -0.00000 -0.00000 -0.00000 2.07443 A72 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.198914D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758886 -1.708845 2.595373 2 9 0 -3.549904 -0.981883 1.771356 3 9 0 -6.992967 -0.952906 -1.393296 4 8 0 -0.814893 0.231220 -1.270351 5 7 0 -2.111746 2.017695 0.699455 6 7 0 1.553711 -1.055942 0.250852 7 7 0 -1.844009 2.724658 -0.422992 8 7 0 -3.651505 3.571081 0.627001 9 7 0 8.626145 1.001670 -1.667510 10 6 0 -1.512633 -0.224604 -0.138017 11 6 0 -0.879752 -1.584664 0.284828 12 6 0 -1.359990 0.815574 0.999507 13 6 0 -2.998397 -0.432613 -0.467549 14 6 0 -0.817414 -2.562674 -0.892875 15 6 0 0.487352 -1.413723 0.896260 16 6 0 -3.943222 -0.796322 0.490255 17 6 0 -3.470646 -0.255235 -1.767948 18 6 0 2.655989 -0.987352 1.076717 19 6 0 -5.286855 -0.977095 0.213065 20 6 0 -4.810279 -0.426546 -2.099277 21 6 0 -3.195524 2.528504 1.301675 22 6 0 2.413460 -1.305242 2.384422 23 6 0 -5.696574 -0.784509 -1.096961 24 6 0 3.950463 -0.574593 0.500781 25 6 0 -2.794244 3.643731 -0.420055 26 6 0 5.148907 -0.723942 1.209474 27 6 0 3.985179 -0.018222 -0.783544 28 6 0 6.353265 -0.318250 0.657511 29 6 0 5.184399 0.388945 -1.346586 30 6 0 6.374183 0.241630 -0.625187 31 6 0 7.619634 0.661775 -1.202101 32 1 0 -1.533287 -2.001970 1.055954 33 1 0 -0.304808 1.077930 1.097356 34 1 0 -1.724123 0.427688 1.949769 35 1 0 -0.155891 -2.177002 -1.669259 36 1 0 -1.812392 -2.713193 -1.318441 37 1 0 -0.436356 -3.529155 -0.554822 38 1 0 -1.006736 1.179354 -1.369347 39 1 0 -2.756408 0.018071 -2.534804 40 1 0 -5.984388 -1.255977 0.992363 41 1 0 -5.164688 -0.286451 -3.113117 42 1 0 -3.603743 2.118351 2.213969 43 1 0 3.097934 -1.311997 3.219595 44 1 0 -2.863479 4.390519 -1.197651 45 1 0 5.150328 -1.171882 2.197006 46 1 0 3.058068 0.092252 -1.333360 47 1 0 7.277075 -0.438534 1.211730 48 1 0 5.203473 0.821491 -2.340453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446701 0.000000 3 F 8.750552 4.676596 0.000000 4 O 4.602657 4.266601 6.291731 0.000000 5 N 5.071699 3.494959 6.085261 2.958624 0.000000 6 N 2.560236 5.325815 8.703996 3.095340 4.804588 7 N 5.961672 4.632892 6.401386 2.827425 1.353280 8 N 7.155673 4.695674 5.976071 4.775037 2.188404 9 N 9.349483 12.806891 15.743324 9.480745 11.042515 10 C 3.851518 2.893035 5.669234 1.405986 2.467428 11 C 2.835343 3.114935 6.370763 2.391699 3.829715 12 C 3.661845 2.936379 6.370515 2.406420 1.449229 13 C 5.012727 2.370349 4.133316 2.419268 2.855180 14 C 3.921941 4.130802 6.401502 2.819279 5.019023 15 C 1.745798 4.153518 7.836428 3.015938 4.309139 16 C 5.232021 1.352905 3.587928 3.733902 3.364039 17 C 6.248239 3.613997 3.610243 2.745409 3.619516 18 C 2.534929 6.244650 9.960146 4.363561 5.648356 19 C 6.539253 2.333515 2.343459 4.864052 4.391658 20 C 7.395919 4.108375 2.353634 4.133145 4.592308 21 C 5.938529 3.559354 5.814092 4.190493 1.340958 22 C 1.716103 6.003509 10.142789 5.112762 5.861614 23 C 7.494044 3.588090 1.340451 4.989247 4.891875 24 C 3.982463 7.618120 11.112575 5.147316 6.596197 25 C 7.097014 5.173936 6.301234 4.035600 2.088803 26 C 4.707763 8.720755 12.419821 6.529071 7.777775 27 C 4.968324 8.014588 11.034723 4.831137 6.596721 28 C 6.081624 9.987684 13.517785 7.443189 8.781504 29 C 6.286885 9.374902 12.251163 6.001849 7.750667 30 C 6.760763 10.282408 13.442382 7.217975 8.770409 31 C 8.192100 11.674829 14.702784 8.445785 10.007707 32 H 2.776651 2.370469 6.075152 3.303774 4.076692 33 H 3.337905 3.902276 7.420183 2.565763 2.075213 34 H 3.338699 2.313481 6.390841 3.351786 2.059529 35 H 4.386692 4.978500 6.951272 2.528427 5.199198 36 H 4.789376 3.945026 5.471981 3.109162 5.151972 37 H 3.829603 4.646922 7.094311 3.846517 5.928548 38 H 5.213263 4.582866 6.354689 0.972400 2.490743 39 H 6.454320 4.491387 4.493804 2.326748 3.856749 40 H 6.945968 2.570733 2.607768 5.835693 5.079378 41 H 8.348580 5.191265 2.597027 4.752314 5.400486 42 H 5.815964 3.132133 5.825103 4.845559 2.128366 43 H 2.453220 6.811764 11.101081 6.152344 6.676730 44 H 8.044303 6.176479 6.755971 4.637000 3.129602 45 H 4.442048 8.712710 12.664827 7.040960 8.071790 46 H 4.895419 7.379588 10.105408 3.875965 5.879341 47 H 6.783432 10.855039 14.514987 8.490538 9.718305 48 H 7.107695 9.837721 12.361179 6.141194 8.011515 6 7 8 9 10 6 N 0.000000 7 N 5.127524 0.000000 8 N 6.974604 2.255207 0.000000 9 N 7.611387 10.683709 12.751759 0.000000 10 C 3.200751 2.981471 4.423488 10.326563 0.000000 11 C 2.490470 4.472255 5.863566 10.043049 1.558558 12 C 3.542980 2.429482 3.603140 10.337820 1.548945 13 C 4.650412 3.361987 4.201684 11.773999 1.536019 14 C 3.033248 5.406530 6.925679 10.123509 2.553372 15 C 1.296797 4.929693 6.484667 8.868314 2.546306 16 C 5.508266 4.199764 4.379269 12.879353 2.574753 17 C 5.473651 3.651660 4.517652 12.162330 2.547829 18 C 1.379048 6.023133 7.795257 6.865112 4.408488 19 C 6.841125 5.095169 4.850940 14.178281 3.864487 20 C 6.813194 4.640989 4.975577 13.519013 3.842108 21 C 6.042161 2.199896 1.322903 12.284101 3.533332 22 C 2.313750 6.499824 7.978149 7.767719 4.790061 23 C 7.379493 5.254593 5.111312 14.444939 4.328791 24 C 2.457353 6.731591 8.659819 5.389628 5.511440 25 C 6.437527 1.321988 1.355175 11.788212 4.084861 26 C 3.735588 7.966094 9.809880 4.831766 6.814777 27 C 2.838815 6.452350 8.555213 4.833234 5.539425 28 C 4.872913 8.810339 10.734209 3.509116 7.906579 29 C 4.221540 7.463719 9.596574 3.510561 6.832811 30 C 5.068342 8.587490 10.638028 2.595271 7.915590 31 C 6.469702 9.717152 11.783389 1.159827 9.236679 32 H 3.327569 4.962343 5.977436 10.938609 2.141267 33 H 2.953653 2.718881 4.199693 9.349450 2.163696 34 H 3.978903 3.304609 3.917325 10.979172 2.197513 35 H 2.804700 5.331904 7.108627 9.339599 2.827951 36 H 4.066917 5.511176 6.830752 11.085356 2.770620 37 H 3.275097 6.411634 7.883352 10.192908 3.500308 38 H 3.765299 1.996141 4.086632 9.639133 1.934735 39 H 5.243139 3.552159 4.839637 11.457843 2.711172 40 H 7.577123 5.915356 5.373669 15.021304 4.726319 41 H 7.552834 5.227855 5.582002 13.926095 4.710898 42 H 6.366262 3.227667 2.152016 12.879559 3.923522 43 H 3.356132 7.347504 8.724730 7.732914 5.806316 44 H 7.160564 2.101074 2.149842 11.988184 4.924122 45 H 4.091040 8.424261 10.120913 5.633837 7.123532 46 H 2.468029 5.638146 7.807921 5.651741 4.735034 47 H 5.836212 9.791439 11.655590 3.490587 8.895310 48 H 4.853904 7.547563 9.735331 3.492850 7.145006 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532114 3.909994 3.078108 0.000000 15 C 1.507329 2.897084 3.869496 2.494696 0.000000 16 C 3.169943 3.087172 1.393689 3.847561 4.491772 17 C 3.562865 3.641471 1.394819 3.623488 4.909771 18 C 3.672238 4.402793 5.887663 4.292489 2.217508 19 C 4.449366 4.387758 2.448824 4.869606 5.830855 20 C 4.740700 4.801022 2.438337 4.686301 6.165440 21 C 4.828553 2.528758 3.455028 6.032540 5.410091 22 C 3.915560 4.544752 6.179273 4.770782 2.436449 23 C 5.074581 5.075569 2.792875 5.197088 6.527617 24 C 4.939419 5.512006 7.017442 5.350458 3.585204 25 C 5.612331 3.474294 4.081729 6.530764 6.170851 26 C 6.159589 6.691781 8.323211 6.587701 4.722711 27 C 5.221370 5.696079 7.002992 5.436091 4.123585 28 C 7.352499 7.803642 9.419789 7.672013 5.972102 29 C 6.582596 6.965285 8.270781 6.703706 5.508378 30 C 7.535453 7.923792 9.398123 7.723655 6.301570 31 C 8.916109 9.246858 10.699525 9.037504 7.718825 32 H 1.093567 2.823432 2.632583 2.150535 2.110573 33 H 2.842564 1.091703 3.462093 4.180643 2.622268 34 H 2.744914 1.089057 2.864842 4.224335 3.064522 35 H 2.166401 4.186607 3.544975 1.090471 2.752861 36 H 2.171144 4.246145 2.707706 1.092585 3.447078 37 H 2.163945 4.705922 4.019981 1.092507 2.726523 38 H 3.223696 2.422518 2.716319 3.776988 3.753575 39 H 3.747122 3.882956 2.129605 3.621584 4.933986 40 H 5.163909 5.067192 3.424239 5.653247 6.474376 41 H 5.620683 5.709979 3.422457 5.386043 7.020784 42 H 4.985383 2.864712 3.750253 6.271213 5.563180 43 H 4.950675 5.415573 7.178691 5.814341 3.496194 44 H 6.468056 4.457378 4.879944 7.254390 7.021522 45 H 6.339454 6.911456 8.605120 6.862625 4.847038 46 H 4.575698 5.048238 6.140512 4.718265 3.721257 47 H 8.288943 8.730219 10.411788 8.629142 6.866648 48 H 7.048923 7.364402 8.505952 7.056851 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627972 6.794393 0.000000 19 C 1.383786 2.782825 7.989666 0.000000 20 C 2.755757 1.390590 8.133055 2.424285 0.000000 21 C 3.503130 4.153008 6.830230 4.224685 4.786045 22 C 6.652389 7.277870 1.367467 8.007330 8.547401 23 C 2.365087 2.384347 8.633153 1.386048 1.385025 24 C 7.896806 7.766723 1.475716 9.250559 9.139629 25 C 4.675776 4.180463 7.307003 5.288288 4.842658 26 C 9.120819 9.131343 2.510309 10.486279 10.498650 27 C 8.067685 7.524264 2.483250 9.374608 8.902694 28 C 10.308937 10.119094 3.780646 11.667220 11.499405 29 C 9.385751 8.689207 3.762905 10.674537 10.056100 30 C 10.429306 9.923379 4.269876 11.754479 11.300955 31 C 11.776662 11.142505 5.705296 13.086866 12.509680 32 H 2.753433 3.844330 4.310442 3.981219 4.814159 33 H 4.137566 4.473235 3.610004 5.461309 5.725485 34 H 2.924514 4.163910 4.685076 4.205070 5.162252 35 H 4.573146 3.832824 4.106375 5.595509 4.991227 36 H 3.389132 2.998904 5.355533 4.175098 3.850427 37 H 4.567130 4.625705 4.322647 5.534438 5.580567 38 H 3.998045 2.878851 4.908502 5.047150 4.192690 39 H 3.350037 1.083006 6.583919 3.865787 2.146102 40 H 2.151686 3.865191 8.644963 1.082420 3.409506 41 H 3.838781 2.163384 8.899942 3.399324 1.083099 42 H 3.403198 4.637595 7.079759 4.051947 5.151342 43 H 7.569221 8.314961 2.211930 8.913814 9.571533 44 H 5.560413 4.719843 8.034848 6.055920 5.273241 45 H 9.259952 9.533221 2.740589 10.625854 10.873236 46 H 7.289253 6.552383 2.671270 8.554103 7.922541 47 H 11.249160 11.154622 4.655520 12.615059 12.532638 48 H 9.710421 8.759421 4.630188 10.945427 10.094107 21 22 23 24 25 21 C 0.000000 22 C 6.879727 0.000000 23 C 4.794242 8.841032 0.000000 24 C 7.831715 2.538568 9.780704 0.000000 25 C 2.090242 7.712173 5.337699 8.008325 0.000000 26 C 8.956362 3.033329 11.088182 1.400292 9.210081 27 C 7.899141 3.763339 9.717086 1.400087 7.713793 28 C 9.984905 4.413439 12.185820 2.421515 10.026733 29 C 9.045115 4.946594 10.946912 2.421522 8.666651 30 C 10.026060 5.209404 12.123478 2.794359 9.781433 31 C 11.257051 6.620917 13.394932 4.229802 10.860595 32 H 4.832039 4.222211 4.842542 5.693605 5.970139 33 H 3.240702 3.837320 6.111861 4.603701 3.883705 34 H 2.645463 4.506835 5.150956 5.941806 4.135718 35 H 6.340946 4.877894 5.741580 4.913139 6.511709 36 H 6.021083 5.792352 4.342321 6.410436 6.494738 37 H 6.910486 4.659012 5.957927 5.393322 7.551695 38 H 3.707472 5.653471 5.091712 5.580998 3.188965 39 H 4.605829 7.257925 3.369882 7.385672 4.197500 40 H 4.711235 8.512585 2.161110 9.970317 6.014905 41 H 5.593922 9.417494 2.143793 9.809652 5.321458 42 H 1.080347 6.925084 4.875325 8.200793 3.149628 43 H 7.618101 1.079845 9.810926 2.943215 8.516105 44 H 3.134324 8.550967 5.900634 8.600397 1.080344 45 H 9.173206 2.746517 11.342644 2.161853 9.651703 46 H 7.210141 4.023731 8.801611 2.145956 6.906279 47 H 10.885161 5.077513 13.182007 3.404453 10.989044 48 H 9.312472 5.884863 11.087675 3.404658 8.695772 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805045 6.145931 8.074118 7.524359 8.389759 33 H 5.744764 4.810750 6.817090 6.048053 6.948055 34 H 7.008055 6.345547 8.214047 7.654746 8.499858 35 H 6.208008 4.753239 7.158067 5.933540 7.041430 36 H 7.668583 6.415669 8.736023 7.653701 8.731071 37 H 6.494392 5.650569 7.607800 6.897194 7.785063 38 H 6.940086 5.166872 7.779498 6.241427 7.477370 39 H 8.778622 6.965430 9.658681 8.037774 9.330826 40 H 11.148115 10.201870 12.377769 11.529018 12.553628 41 H 11.191356 9.445577 12.119484 10.520475 11.815846 42 H 9.257242 8.434558 10.368298 9.638457 10.542386 43 H 2.931362 4.299555 4.260163 5.300617 5.284875 44 H 9.805626 8.155526 10.514871 8.989056 10.142752 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261808 3.316121 0.000000 34 H 9.863817 2.595874 1.778730 0.000000 35 H 8.290698 3.058536 4.274449 4.726640 0.000000 36 H 10.018336 2.494292 4.741466 4.533665 1.776111 37 H 9.103946 2.475914 4.896144 4.856740 1.774527 38 H 8.643502 4.034869 2.566634 3.477956 3.475487 39 H 10.481064 4.297690 4.508462 4.620042 3.511439 40 H 13.912687 4.513630 6.141317 4.679873 6.473322 41 H 12.961096 5.788889 6.573283 6.162816 5.544995 42 H 11.821817 4.754454 3.634870 2.541873 6.739229 43 H 6.625174 5.158063 4.668436 5.281212 5.936034 44 H 11.126510 6.907393 4.773585 5.187333 7.119395 45 H 4.584070 6.830941 6.002449 7.062424 6.641854 46 H 4.598855 5.583470 4.264841 5.810405 3.948655 47 H 2.674809 8.949362 7.732896 9.072850 8.159126 48 H 2.675666 8.055523 6.498111 8.157983 6.177722 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975374 4.812363 0.000000 39 H 3.135365 4.678225 2.401712 0.000000 40 H 4.986868 6.192074 6.023747 4.948128 0.000000 41 H 4.510857 6.278307 4.741085 2.495395 4.297308 42 H 6.247454 7.042221 4.523971 5.261179 4.306493 43 H 6.831429 5.626119 6.641802 8.315979 9.351592 44 H 7.182069 8.308153 3.713295 4.573592 6.813161 45 H 7.950690 6.658853 7.493772 9.290990 11.200006 46 H 5.620688 5.092319 4.207816 5.937769 9.433596 47 H 9.705372 8.495272 8.826157 10.719878 13.288444 48 H 7.922176 7.343315 6.295857 8.002684 11.857141 41 42 43 44 45 41 H 0.000000 42 H 6.049584 0.000000 43 H 10.460684 7.595463 0.000000 44 H 5.553253 4.165320 9.357842 0.000000 45 H 11.635332 9.351989 2.297312 10.328849 0.000000 46 H 8.421679 7.814624 4.764756 7.318350 4.294074 47 H 13.172885 11.222048 4.718016 11.487198 2.455936 48 H 10.455779 9.999584 6.316581 8.894925 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833381 0.0627950 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6007269870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5585880691 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1371 247. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3470 3240. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000288 -0.000002887 -0.000001999 2 9 0.000000254 -0.000001895 -0.000000395 3 9 -0.000000273 0.000001552 0.000000164 4 8 -0.000000152 0.000001329 0.000000445 5 7 0.000000093 -0.000000679 0.000002386 6 7 0.000000108 -0.000000317 -0.000001149 7 7 -0.000000158 0.000000326 0.000002972 8 7 0.000000412 -0.000000484 0.000004617 9 7 -0.000000170 0.000001764 -0.000000197 10 6 0.000000084 0.000000026 0.000000168 11 6 0.000000074 -0.000000212 -0.000001452 12 6 0.000000233 -0.000001186 0.000001113 13 6 -0.000000027 0.000000573 -0.000000012 14 6 -0.000000152 0.000000897 -0.000002559 15 6 0.000000090 -0.000001033 -0.000001415 16 6 0.000000085 -0.000000568 0.000000139 17 6 -0.000000386 0.000001933 0.000000224 18 6 0.000000208 -0.000001163 -0.000001421 19 6 -0.000000173 -0.000000163 -0.000000275 20 6 -0.000000391 0.000002239 0.000000461 21 6 0.000000138 -0.000001256 0.000003423 22 6 0.000000433 -0.000002604 -0.000001752 23 6 0.000000033 0.000001274 0.000000107 24 6 0.000000020 -0.000000657 -0.000001161 25 6 -0.000000056 0.000000209 0.000004690 26 6 0.000000186 -0.000001365 -0.000001575 27 6 -0.000000092 0.000000796 -0.000000528 28 6 0.000000073 -0.000000739 -0.000001440 29 6 -0.000000009 0.000001360 -0.000000110 30 6 0.000000075 0.000000675 -0.000000741 31 6 -0.000000580 0.000001002 -0.000000185 32 1 0.000000164 -0.000001171 -0.000001802 33 1 0.000000190 -0.000001184 0.000001321 34 1 0.000000263 -0.000002128 0.000000862 35 1 -0.000000275 0.000001782 -0.000002215 36 1 -0.000000259 0.000001414 -0.000002552 37 1 -0.000000122 0.000000581 -0.000003645 38 1 -0.000000214 0.000001551 0.000001542 39 1 -0.000000375 0.000002686 0.000000560 40 1 0.000000175 -0.000001016 -0.000000294 41 1 -0.000000461 0.000003365 0.000000638 42 1 0.000000350 -0.000002322 0.000003049 43 1 0.000000512 -0.000003516 -0.000001775 44 1 -0.000000146 0.000001264 0.000005291 45 1 0.000000342 -0.000002510 -0.000001940 46 1 -0.000000202 0.000001412 -0.000000272 47 1 0.000000166 -0.000001444 -0.000001520 48 1 -0.000000381 0.000002488 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005291 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000515 RMS 0.000000123 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 98 DE= -2.55D-11 DEPred=-1.20D-11 R= 2.12D+00 Trust test= 2.12D+00 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00107 0.00293 0.00364 0.00532 0.00714 Eigenvalues --- 0.00898 0.01064 0.01187 0.01488 0.01528 Eigenvalues --- 0.01767 0.01887 0.01981 0.02098 0.02103 Eigenvalues --- 0.02152 0.02163 0.02183 0.02196 0.02210 Eigenvalues --- 0.02213 0.02220 0.02227 0.02250 0.02263 Eigenvalues --- 0.02276 0.02285 0.02313 0.02338 0.02489 Eigenvalues --- 0.02525 0.02808 0.02849 0.03077 0.03926 Eigenvalues --- 0.04991 0.05136 0.05355 0.05519 0.05620 Eigenvalues --- 0.05690 0.05972 0.06373 0.06489 0.07285 Eigenvalues --- 0.07844 0.08258 0.08406 0.09329 0.12390 Eigenvalues --- 0.14405 0.15082 0.15225 0.15896 0.15995 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16019 Eigenvalues --- 0.16026 0.16060 0.16139 0.16333 0.17127 Eigenvalues --- 0.17707 0.19467 0.20643 0.21953 0.22078 Eigenvalues --- 0.22715 0.23185 0.23284 0.24021 0.24111 Eigenvalues --- 0.24262 0.24719 0.24886 0.24991 0.25069 Eigenvalues --- 0.25493 0.25909 0.26018 0.26534 0.27467 Eigenvalues --- 0.28669 0.29170 0.29931 0.30754 0.32158 Eigenvalues --- 0.32538 0.32824 0.33196 0.34509 0.34553 Eigenvalues --- 0.34633 0.34704 0.34893 0.35085 0.35256 Eigenvalues --- 0.35485 0.35488 0.35505 0.35555 0.35653 Eigenvalues --- 0.35718 0.35812 0.36001 0.36066 0.36221 Eigenvalues --- 0.36307 0.40021 0.42048 0.42251 0.42589 Eigenvalues --- 0.43171 0.43589 0.44793 0.45922 0.46311 Eigenvalues --- 0.46720 0.47021 0.47484 0.47809 0.47871 Eigenvalues --- 0.48297 0.48776 0.49609 0.50181 0.51952 Eigenvalues --- 0.52371 0.53545 0.54894 0.56498 0.60902 Eigenvalues --- 0.64408 0.66177 1.27845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.22864087D-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: 0.17753 0.82247 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 0.00000 3.24297 R3 2.55662 0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 -0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 -0.00000 0.00000 1.83757 R7 2.55733 0.00000 -0.00000 0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 0.00000 2.73865 R9 2.53404 0.00000 -0.00000 0.00000 -0.00000 2.53404 R10 2.45059 0.00000 -0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 0.00000 2.49819 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.372463D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758881 -1.708866 2.595364 2 9 0 -3.549897 -0.981865 1.771362 3 9 0 -6.992977 -0.952895 -1.393272 4 8 0 -0.814896 0.231202 -1.270368 5 7 0 -2.111731 2.017692 0.699438 6 7 0 1.553708 -1.055949 0.250849 7 7 0 -1.844009 2.724642 -0.423020 8 7 0 -3.651469 3.571099 0.627007 9 7 0 8.626137 1.001710 -1.667484 10 6 0 -1.512632 -0.224613 -0.138028 11 6 0 -0.879755 -1.584675 0.284820 12 6 0 -1.359978 0.815569 0.999490 13 6 0 -2.998399 -0.432617 -0.467550 14 6 0 -0.817419 -2.562686 -0.892882 15 6 0 0.487348 -1.413736 0.896254 16 6 0 -3.943222 -0.796312 0.490262 17 6 0 -3.470654 -0.255248 -1.767949 18 6 0 2.655984 -0.987362 1.076715 19 6 0 -5.286857 -0.977080 0.213081 20 6 0 -4.810290 -0.426555 -2.099269 21 6 0 -3.195486 2.528522 1.301680 22 6 0 2.413455 -1.305259 2.384418 23 6 0 -5.696582 -0.784503 -1.096945 24 6 0 3.950458 -0.574593 0.500784 25 6 0 -2.794232 3.643728 -0.420069 26 6 0 5.148902 -0.723952 1.209474 27 6 0 3.985172 -0.018204 -0.783533 28 6 0 6.353260 -0.318250 0.657516 29 6 0 5.184392 0.388973 -1.346570 30 6 0 6.374176 0.241649 -0.625173 31 6 0 7.619626 0.661805 -1.202080 32 1 0 -1.533292 -2.001978 1.055946 33 1 0 -0.304793 1.077921 1.097330 34 1 0 -1.724106 0.427689 1.949756 35 1 0 -0.155892 -2.177018 -1.669264 36 1 0 -1.812396 -2.713202 -1.318450 37 1 0 -0.436365 -3.529169 -0.554826 38 1 0 -1.006742 1.179335 -1.369370 39 1 0 -2.756418 0.018046 -2.534811 40 1 0 -5.984387 -1.255951 0.992385 41 1 0 -5.164704 -0.286467 -3.113108 42 1 0 -3.603691 2.118383 2.213987 43 1 0 3.097928 -1.312016 3.219591 44 1 0 -2.863475 4.390510 -1.197671 45 1 0 5.150324 -1.171907 2.196999 46 1 0 3.058061 0.092277 -1.333347 47 1 0 7.277070 -0.438541 1.211734 48 1 0 5.203465 0.821534 -2.340430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446693 0.000000 3 F 8.750544 4.676596 0.000000 4 O 4.602666 4.266601 6.291731 0.000000 5 N 5.071705 3.494951 6.085260 2.958625 0.000000 6 N 2.560235 5.325808 8.703998 3.095342 4.804575 7 N 5.961685 4.632879 6.401370 2.827422 1.353280 8 N 7.155673 4.695673 5.976097 4.775049 2.188404 9 N 9.349482 12.806875 15.743329 9.480743 11.042479 10 C 3.851521 2.893035 5.669234 1.405986 2.467428 11 C 2.835342 3.114940 6.370764 2.391699 3.829715 12 C 3.661851 2.936376 6.370515 2.406419 1.449229 13 C 5.012726 2.370349 4.133316 2.419268 2.855180 14 C 3.921938 4.130815 6.401511 2.819275 5.019023 15 C 1.745798 4.153514 7.836426 3.015943 4.309136 16 C 5.232015 1.352905 3.587928 3.733902 3.364034 17 C 6.248238 3.613997 3.610243 2.745409 3.619520 18 C 2.534929 6.244640 9.960144 4.363566 5.648344 19 C 6.539246 2.333515 2.343459 4.864052 4.391654 20 C 7.395915 4.108375 2.353634 4.133145 4.592311 21 C 5.938527 3.559357 5.814118 4.190503 1.340958 22 C 1.716103 6.003498 10.142784 5.112771 5.861610 23 C 7.494037 3.588090 1.340451 4.989247 4.891875 24 C 3.982462 7.618108 11.112576 5.147319 6.596177 25 C 7.097022 5.173926 6.301233 4.035606 2.088803 26 C 4.707763 8.720743 12.419821 6.529076 7.777760 27 C 4.968324 8.014575 11.034727 4.831136 6.596689 28 C 6.081623 9.987670 13.517787 7.443191 8.781483 29 C 6.286885 9.374887 12.251168 6.001846 7.750631 30 C 6.760763 10.282393 13.442385 7.217974 8.770379 31 C 8.192100 11.674814 14.702789 8.445783 10.007673 32 H 2.776649 2.370475 6.075147 3.303774 4.076694 33 H 3.337917 3.902273 7.420183 2.565762 2.075214 34 H 3.338698 2.313478 6.390841 3.351786 2.059529 35 H 4.386688 4.978512 6.951287 2.528425 5.199197 36 H 4.789374 3.945045 5.471992 3.109153 5.151973 37 H 3.829597 4.646934 7.094317 3.846514 5.928549 38 H 5.213277 4.582862 6.354682 0.972400 2.490745 39 H 6.454320 4.491387 4.493804 2.326748 3.856756 40 H 6.945959 2.570733 2.607768 5.835693 5.079372 41 H 8.348577 5.191265 2.597027 4.752315 5.400491 42 H 5.815954 3.132148 5.825146 4.845571 2.128366 43 H 2.453220 6.811751 11.101074 6.152353 6.676726 44 H 8.044314 6.176468 6.755963 4.637004 3.129602 45 H 4.442048 8.712699 12.664824 7.040966 8.071783 46 H 4.895419 7.379575 10.105412 3.875960 5.879302 47 H 6.783431 10.855026 14.514987 8.490542 9.718287 48 H 7.107695 9.837705 12.361186 6.141189 8.011473 6 7 8 9 10 6 N 0.000000 7 N 5.127519 0.000000 8 N 6.974592 2.255207 0.000000 9 N 7.611387 10.683686 12.751708 0.000000 10 C 3.200747 2.981466 4.423498 10.326555 0.000000 11 C 2.490471 4.472252 5.863574 10.043050 1.558557 12 C 3.542965 2.429482 3.603141 10.337789 1.548945 13 C 4.650411 3.361976 4.201702 11.773996 1.536019 14 C 3.033252 5.406524 6.925693 10.123521 2.553373 15 C 1.296797 4.929695 6.484666 8.868315 2.546306 16 C 5.508263 4.199750 4.379280 12.879345 2.574753 17 C 5.473653 3.651651 4.517681 12.162335 2.547829 18 C 1.379048 6.023132 7.795240 6.865112 4.408485 19 C 6.841124 5.095152 4.850955 14.178277 3.864487 20 C 6.813197 4.640977 4.975609 13.519021 3.842108 21 C 6.042145 2.199896 1.322903 12.284049 3.533342 22 C 2.313750 6.499832 7.978137 7.767717 4.790061 23 C 7.379493 5.254578 5.111337 14.444941 4.328791 24 C 2.457353 6.731584 8.659792 5.389628 5.511435 25 C 6.437521 1.321988 1.355175 11.788178 4.084864 26 C 3.735587 7.966094 9.809855 4.831765 6.814773 27 C 2.838816 6.452328 8.555175 4.833234 5.539416 28 C 4.872913 8.810333 10.734177 3.509115 7.906574 29 C 4.221541 7.463693 9.596529 3.510561 6.832802 30 C 5.068342 8.587473 10.637987 2.595271 7.915583 31 C 6.469703 9.717131 11.783342 1.159827 9.236671 32 H 3.327569 4.962341 5.977445 10.938610 2.141268 33 H 2.953634 2.718887 4.199688 9.349413 2.163696 34 H 3.978885 3.304609 3.917323 10.979137 2.197513 35 H 2.804703 5.331899 7.108641 9.339611 2.827952 36 H 4.066920 5.511166 6.830771 11.085367 2.770619 37 H 3.275106 6.411629 7.883364 10.192929 3.500308 38 H 3.765303 1.996138 4.086641 9.639128 1.934735 39 H 5.243143 3.552156 4.839669 11.457853 2.711172 40 H 7.577121 5.915338 5.373678 15.021297 4.726319 41 H 7.552838 5.227845 5.582039 13.926109 4.710898 42 H 6.366244 3.227668 2.152016 12.879498 3.923536 43 H 3.356132 7.347515 8.724716 7.732912 5.806317 44 H 7.160561 2.101074 2.149841 11.988156 4.924123 45 H 4.091039 8.424268 10.120896 5.633837 7.123531 46 H 2.468031 5.638115 7.807880 5.651741 4.735023 47 H 5.836211 9.791437 11.655560 3.490587 8.895306 48 H 4.853905 7.547528 9.735279 3.492850 7.144995 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078113 0.000000 15 C 1.507330 2.897080 3.869495 2.494697 0.000000 16 C 3.169945 3.087170 1.393689 3.847572 4.491770 17 C 3.562863 3.641472 1.394819 3.623489 4.909771 18 C 3.672238 4.402780 5.887661 4.292492 2.217508 19 C 4.449367 4.387757 2.448824 4.869618 5.830853 20 C 4.740699 4.801024 2.438337 4.686304 6.165440 21 C 4.828561 2.528758 3.455048 6.032554 5.410087 22 C 3.915560 4.544747 6.179271 4.770782 2.436449 23 C 5.074581 5.075569 2.792874 5.197096 6.527616 24 C 4.939419 5.511986 7.017439 5.350465 3.585204 25 C 5.612334 3.474294 4.081731 6.530768 6.170853 26 C 6.159589 6.691766 8.323209 6.587703 4.722710 27 C 5.221372 5.696049 7.002989 5.436104 4.123586 28 C 7.352498 7.803622 9.419787 7.672018 5.972102 29 C 6.582598 6.965253 8.270777 6.703720 5.508378 30 C 7.535454 7.923765 9.398120 7.723666 6.301570 31 C 8.916110 9.246829 10.699522 9.037515 7.718825 32 H 1.093567 2.823436 2.632580 2.150535 2.110572 33 H 2.842564 1.091703 3.462093 4.180640 2.622265 34 H 2.744913 1.089057 2.864842 4.224336 3.064514 35 H 2.166401 4.186604 3.544983 1.090471 2.752860 36 H 2.171144 4.246145 2.707712 1.092585 3.447078 37 H 2.163945 4.705922 4.019984 1.092507 2.726524 38 H 3.223697 2.422520 2.716315 3.776984 3.753582 39 H 3.747118 3.882959 2.129605 3.621578 4.933987 40 H 5.163912 5.067189 3.424239 5.653261 6.474373 41 H 5.620680 5.709981 3.422457 5.386043 7.020784 42 H 4.985394 2.864713 3.750283 6.271233 5.563173 43 H 4.950675 5.415569 7.178688 5.814341 3.496194 44 H 6.468057 4.457379 4.879942 7.254391 7.021525 45 H 6.339452 6.911448 8.605119 6.862623 4.847036 46 H 4.575700 5.048203 6.140508 4.718282 3.721258 47 H 8.288943 8.730202 10.411786 8.629145 6.866647 48 H 7.048925 7.364366 8.505948 7.056868 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627967 6.794395 0.000000 19 C 1.383786 2.782825 7.989662 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503145 4.153036 6.830209 4.224704 4.786075 22 C 6.652382 7.277871 1.367467 8.007322 8.547400 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896800 7.766726 1.475716 9.250555 9.139633 25 C 4.675771 4.180472 7.306997 5.288282 4.842665 26 C 9.120812 9.131346 2.510309 10.486274 10.498653 27 C 8.067678 7.524268 2.483250 9.374605 8.902699 28 C 10.308930 10.119098 3.780646 11.667215 11.499410 29 C 9.385744 8.689212 3.762905 10.674534 10.056107 30 C 10.429298 9.923383 4.269876 11.754475 11.300962 31 C 11.776654 11.142510 5.705296 13.086862 12.509688 32 H 2.753433 3.844323 4.310442 3.981217 4.814151 33 H 4.137564 4.473236 3.609989 5.461308 5.725486 34 H 2.924512 4.163912 4.685057 4.205070 5.162254 35 H 4.573158 3.832831 4.106377 5.595523 4.991237 36 H 3.389148 2.998901 5.355536 4.175115 3.850428 37 H 4.567139 4.625703 4.322653 5.534448 5.580567 38 H 3.998040 2.878846 4.908510 5.047144 4.192685 39 H 3.350037 1.083006 6.583924 3.865787 2.146102 40 H 2.151686 3.865191 8.644956 1.082420 3.409506 41 H 3.838781 2.163384 8.899945 3.399324 1.083099 42 H 3.403227 4.637632 7.079730 4.051983 5.151385 43 H 7.569212 8.314962 2.211930 8.913804 9.571532 44 H 5.560404 4.719847 8.034847 6.055908 5.273242 45 H 9.259946 9.533223 2.740589 10.625847 10.873237 46 H 7.289246 6.552387 2.671270 8.554100 7.922548 47 H 11.249154 11.154626 4.655520 12.615054 12.532643 48 H 9.710413 8.759426 4.630188 10.945424 10.094116 21 22 23 24 25 21 C 0.000000 22 C 6.879711 0.000000 23 C 4.794268 8.841027 0.000000 24 C 7.831684 2.538568 9.780704 0.000000 25 C 2.090241 7.712174 5.337699 8.008312 0.000000 26 C 8.956333 3.033329 11.088181 1.400292 9.210072 27 C 7.899100 3.763338 9.717088 1.400087 7.713766 28 C 9.984869 4.413438 12.185820 2.421514 10.026718 29 C 9.045068 4.946593 10.946915 2.421522 8.666619 30 C 10.026016 5.209403 12.123480 2.794359 9.781407 31 C 11.257003 6.620916 13.394934 4.229802 10.860565 32 H 4.832049 4.222210 4.842537 5.693605 5.970141 33 H 3.240696 3.837318 6.111861 4.603676 3.883706 34 H 2.645461 4.506822 5.150957 5.941782 4.135717 35 H 6.340958 4.877893 5.741593 4.913144 6.511714 36 H 6.021103 5.792352 4.342331 6.410441 6.494740 37 H 6.910497 4.659013 5.957932 5.393334 7.551698 38 H 3.707481 5.653484 5.091706 5.581002 3.188970 39 H 4.605858 7.257929 3.369882 7.385678 4.197515 40 H 4.711248 8.512575 2.161110 9.970310 6.014896 41 H 5.593955 9.417495 2.143793 9.809659 5.321469 42 H 1.080347 6.925057 4.875367 8.200754 3.149627 43 H 7.618082 1.079845 9.810920 2.943214 8.516107 44 H 3.134324 8.550973 5.900627 8.600389 1.080344 45 H 9.173185 2.746518 11.342641 2.161853 9.651703 46 H 7.210098 4.023730 8.801614 2.145956 6.906245 47 H 10.885127 5.077513 13.182007 3.404453 10.989032 48 H 9.312420 5.884862 11.087679 3.404658 8.695731 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805045 6.145932 8.074118 7.524360 8.389760 33 H 5.744747 4.810711 6.817067 6.048012 6.948021 34 H 7.008034 6.345514 8.214021 7.654711 8.499826 35 H 6.208009 4.753252 7.158071 5.933555 7.041439 36 H 7.668585 6.415680 8.736028 7.653713 8.731080 37 H 6.494398 5.650590 7.607811 6.897217 7.785081 38 H 6.940094 5.166867 7.779503 6.241421 7.477369 39 H 8.778628 6.965438 9.658689 8.037783 9.330834 40 H 11.148107 10.201864 12.377761 11.529012 12.553621 41 H 11.191362 9.445587 12.119493 10.520487 11.815857 42 H 9.257203 8.434511 10.368252 9.638404 10.542334 43 H 2.931362 4.299553 4.260162 5.300615 5.284874 44 H 9.805624 8.155504 10.514863 8.989029 10.142732 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261772 3.316127 0.000000 34 H 9.863783 2.595878 1.778730 0.000000 35 H 8.290709 3.058536 4.274441 4.726638 0.000000 36 H 10.018347 2.494292 4.741463 4.533669 1.776111 37 H 9.103966 2.475913 4.896142 4.856740 1.774527 38 H 8.643498 4.034869 2.566638 3.477957 3.475484 39 H 10.481073 4.297682 4.508464 4.620045 3.511441 40 H 13.912680 4.513630 6.141316 4.679872 6.473338 41 H 12.961109 5.788881 6.573285 6.162818 5.545004 42 H 11.821759 4.754470 3.634861 2.541871 6.739246 43 H 6.625172 5.158062 4.668436 5.281199 5.936032 44 H 11.126486 6.907393 4.773587 5.187332 7.119399 45 H 4.584070 6.830939 6.002441 7.062409 6.641850 46 H 4.598855 5.583471 4.264795 5.810370 3.948675 47 H 2.674809 8.949361 7.732877 9.072827 8.159128 48 H 2.675666 8.055525 6.498065 8.157944 6.177741 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975364 4.812361 0.000000 39 H 3.135351 4.678217 2.401709 0.000000 40 H 4.986888 6.192086 6.023741 4.948128 0.000000 41 H 4.510854 6.278304 4.741080 2.495395 4.297308 42 H 6.247484 7.042238 4.523981 5.261213 4.306525 43 H 6.831429 5.626120 6.641816 8.315983 9.351580 44 H 7.182067 8.308154 3.713298 4.573603 6.813146 45 H 7.950688 6.658853 7.493784 9.290994 11.199998 46 H 5.620702 5.092345 4.207805 5.937777 9.433591 47 H 9.705375 8.495280 8.826163 10.719885 13.288435 48 H 7.922191 7.343342 6.295845 8.002694 11.857135 41 42 43 44 45 41 H 0.000000 42 H 6.049629 0.000000 43 H 10.460684 7.595431 0.000000 44 H 5.553258 4.165320 9.357849 0.000000 45 H 11.635336 9.351956 2.297314 10.328855 0.000000 46 H 8.421690 7.814578 4.764754 7.318321 4.294074 47 H 13.172893 11.222002 4.718016 11.487194 2.455936 48 H 10.455794 9.999527 6.316578 8.894888 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833378 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6009447541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5588058699 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3009 269. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000441 -0.000002853 -0.000001861 2 9 0.000000269 -0.000001912 -0.000000410 3 9 -0.000000294 0.000001536 0.000000131 4 8 -0.000000239 0.000001371 0.000000438 5 7 0.000000097 -0.000000708 0.000002782 6 7 -0.000000031 -0.000000306 -0.000001301 7 7 0.000000019 0.000000453 0.000003430 8 7 0.000000086 -0.000000683 0.000004473 9 7 -0.000000245 0.000001675 -0.000000184 10 6 -0.000000047 0.000000126 0.000000113 11 6 0.000000017 -0.000000297 -0.000001448 12 6 0.000000127 -0.000001061 0.000001154 13 6 -0.000000138 0.000000446 0.000000162 14 6 -0.000000170 0.000000960 -0.000002504 15 6 0.000000140 -0.000000999 -0.000001539 16 6 0.000000146 -0.000000481 -0.000000289 17 6 -0.000000225 0.000001916 0.000000417 18 6 0.000000196 -0.000001213 -0.000001298 19 6 0.000000013 -0.000000211 -0.000000133 20 6 -0.000000308 0.000002300 0.000000341 21 6 0.000000316 -0.000001548 0.000003246 22 6 0.000000337 -0.000002629 -0.000001684 23 6 -0.000000130 0.000001200 0.000000263 24 6 0.000000071 -0.000000613 -0.000001162 25 6 -0.000000036 0.000000546 0.000004394 26 6 0.000000212 -0.000001348 -0.000001476 27 6 -0.000000101 0.000000762 -0.000000569 28 6 0.000000115 -0.000000778 -0.000001297 29 6 -0.000000157 0.000001371 -0.000000284 30 6 -0.000000082 0.000000572 -0.000000631 31 6 -0.000000221 0.000001185 -0.000000335 32 1 0.000000167 -0.000001146 -0.000001821 33 1 0.000000172 -0.000001202 0.000001300 34 1 0.000000336 -0.000002084 0.000000803 35 1 -0.000000285 0.000001769 -0.000002224 36 1 -0.000000235 0.000001416 -0.000002550 37 1 -0.000000118 0.000000566 -0.000003641 38 1 -0.000000144 0.000001446 0.000001526 39 1 -0.000000394 0.000002745 0.000000554 40 1 0.000000154 -0.000001040 -0.000000320 41 1 -0.000000497 0.000003388 0.000000580 42 1 0.000000372 -0.000002371 0.000002936 43 1 0.000000483 -0.000003541 -0.000001801 44 1 -0.000000137 0.000001306 0.000005283 45 1 0.000000341 -0.000002449 -0.000001958 46 1 -0.000000205 0.000001394 -0.000000280 47 1 0.000000172 -0.000001419 -0.000001512 48 1 -0.000000362 0.000002442 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005283 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000035 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 99 DE= -2.14D-11 DEPred=-5.37D-11 R= 3.98D-01 Trust test= 3.98D-01 RLast= 6.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00158 0.00283 0.00318 0.00455 0.00610 Eigenvalues --- 0.00912 0.01047 0.01195 0.01484 0.01520 Eigenvalues --- 0.01764 0.01874 0.01967 0.02089 0.02102 Eigenvalues --- 0.02153 0.02163 0.02181 0.02196 0.02209 Eigenvalues --- 0.02213 0.02218 0.02223 0.02250 0.02261 Eigenvalues --- 0.02275 0.02284 0.02310 0.02326 0.02498 Eigenvalues --- 0.02529 0.02780 0.02814 0.03044 0.03915 Eigenvalues --- 0.04958 0.05211 0.05338 0.05538 0.05620 Eigenvalues --- 0.05690 0.05971 0.06374 0.06489 0.07012 Eigenvalues --- 0.07880 0.08271 0.08420 0.09355 0.12437 Eigenvalues --- 0.14297 0.14759 0.15331 0.15908 0.15990 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16019 Eigenvalues --- 0.16021 0.16084 0.16137 0.16352 0.17065 Eigenvalues --- 0.17594 0.19586 0.20711 0.21934 0.22061 Eigenvalues --- 0.22793 0.22929 0.23290 0.24018 0.24071 Eigenvalues --- 0.24219 0.24685 0.24871 0.25001 0.25119 Eigenvalues --- 0.25378 0.25905 0.26049 0.26472 0.27616 Eigenvalues --- 0.28661 0.29214 0.29819 0.31123 0.32127 Eigenvalues --- 0.32622 0.32894 0.33492 0.34510 0.34557 Eigenvalues --- 0.34628 0.34699 0.34885 0.35088 0.35227 Eigenvalues --- 0.35472 0.35487 0.35496 0.35589 0.35640 Eigenvalues --- 0.35718 0.35808 0.35991 0.36056 0.36202 Eigenvalues --- 0.36501 0.40225 0.42062 0.42279 0.42597 Eigenvalues --- 0.43033 0.43580 0.44406 0.45854 0.46169 Eigenvalues --- 0.46700 0.47202 0.47494 0.47853 0.47916 Eigenvalues --- 0.48225 0.48710 0.49636 0.50197 0.52093 Eigenvalues --- 0.52377 0.53516 0.55013 0.56501 0.61101 Eigenvalues --- 0.64548 0.66477 1.28090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-2.48582398D-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: 0.85737 0.14263 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 -0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 -0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 -0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 0.00000 0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 0.00000 -0.00000 2.89528 R20 2.84844 0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 -0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 -0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 -0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 -0.00000 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-0.00150 D96 3.14063 0.00000 -0.00000 -0.00000 -0.00000 3.14063 D97 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D101 -3.13027 -0.00000 -0.00000 -0.00000 -0.00000 -3.13027 D102 0.02489 -0.00000 -0.00000 0.00000 0.00000 0.02489 D103 0.00963 -0.00000 -0.00000 0.00000 -0.00000 0.00963 D104 -3.11839 0.00000 -0.00000 0.00000 0.00000 -3.11839 D105 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D106 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D107 -0.00762 0.00000 0.00000 -0.00000 -0.00000 -0.00762 D108 3.13607 0.00000 0.00000 -0.00000 -0.00000 3.13607 D109 -0.00514 0.00000 0.00000 0.00000 0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D111 3.12309 -0.00000 0.00000 -0.00000 -0.00000 3.12309 D112 -0.01174 -0.00000 0.00000 -0.00000 -0.00000 -0.01174 D113 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D114 -3.13860 -0.00000 -0.00000 0.00000 0.00000 -3.13860 D115 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D116 0.00088 0.00000 -0.00000 0.00000 0.00000 0.00088 D117 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 -0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.747319D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758885 -1.708859 2.595370 2 9 0 -3.549900 -0.981871 1.771361 3 9 0 -6.992973 -0.952901 -1.393281 4 8 0 -0.814894 0.231206 -1.270361 5 7 0 -2.111736 2.017694 0.699441 6 7 0 1.553708 -1.055945 0.250852 7 7 0 -1.844004 2.724649 -0.423013 8 7 0 -3.651482 3.571093 0.626994 9 7 0 8.626138 1.001699 -1.667494 10 6 0 -1.512632 -0.224610 -0.138023 11 6 0 -0.879754 -1.584671 0.284827 12 6 0 -1.359983 0.815572 0.999496 13 6 0 -2.998399 -0.432616 -0.467549 14 6 0 -0.817419 -2.562684 -0.892874 15 6 0 0.487350 -1.413731 0.896259 16 6 0 -3.943222 -0.796316 0.490261 17 6 0 -3.470651 -0.255245 -1.767948 18 6 0 2.655986 -0.987358 1.076716 19 6 0 -5.286857 -0.977087 0.213076 20 6 0 -4.810285 -0.426554 -2.099271 21 6 0 -3.195502 2.528516 1.301670 22 6 0 2.413458 -1.305254 2.384420 23 6 0 -5.696578 -0.784507 -1.096950 24 6 0 3.950460 -0.574592 0.500783 25 6 0 -2.794232 3.643729 -0.420071 26 6 0 5.148906 -0.723963 1.209467 27 6 0 3.985171 -0.018194 -0.783530 28 6 0 6.353263 -0.318263 0.657507 29 6 0 5.184391 0.388980 -1.346569 30 6 0 6.374178 0.241644 -0.625178 31 6 0 7.619628 0.661797 -1.202088 32 1 0 -1.533290 -2.001973 1.055954 33 1 0 -0.304799 1.077925 1.097340 34 1 0 -1.724115 0.427691 1.949761 35 1 0 -0.155893 -2.177017 -1.669257 36 1 0 -1.812396 -2.713202 -1.318440 37 1 0 -0.436364 -3.529166 -0.554817 38 1 0 -1.006737 1.179340 -1.369362 39 1 0 -2.756413 0.018054 -2.534807 40 1 0 -5.984388 -1.255961 0.992378 41 1 0 -5.164697 -0.286464 -3.113111 42 1 0 -3.603716 2.118373 2.213971 43 1 0 3.097933 -1.312009 3.219593 44 1 0 -2.863470 4.390513 -1.197672 45 1 0 5.150329 -1.171926 2.196989 46 1 0 3.058059 0.092296 -1.333340 47 1 0 7.277075 -0.438565 1.211719 48 1 0 5.203462 0.821548 -2.340426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446699 0.000000 3 F 8.750549 4.676596 0.000000 4 O 4.602663 4.266601 6.291731 0.000000 5 N 5.071707 3.494957 6.085261 2.958624 0.000000 6 N 2.560235 5.325811 8.703997 3.095339 4.804578 7 N 5.961682 4.632888 6.401381 2.827423 1.353280 8 N 7.155678 4.695676 5.976085 4.775042 2.188404 9 N 9.349482 12.806880 15.743325 9.480742 11.042489 10 C 3.851522 2.893035 5.669234 1.405986 2.467428 11 C 2.835343 3.114937 6.370764 2.391699 3.829715 12 C 3.661852 2.936378 6.370515 2.406420 1.449229 13 C 5.012728 2.370349 4.133316 2.419268 2.855181 14 C 3.921937 4.130808 6.401506 2.819277 5.019023 15 C 1.745798 4.153516 7.836427 3.015941 4.309137 16 C 5.232020 1.352905 3.587928 3.733902 3.364038 17 C 6.248240 3.613997 3.610243 2.745409 3.619518 18 C 2.534929 6.244645 9.960145 4.363563 5.648349 19 C 6.539251 2.333515 2.343459 4.864052 4.391657 20 C 7.395919 4.108375 2.353634 4.133145 4.592309 21 C 5.938534 3.559358 5.814105 4.190497 1.340958 22 C 1.716103 6.003505 10.142787 5.112768 5.861614 23 C 7.494042 3.588090 1.340451 4.989247 4.891876 24 C 3.982462 7.618113 11.112575 5.147316 6.596183 25 C 7.097022 5.173934 6.301236 4.035603 2.088803 26 C 4.707763 8.720750 12.419821 6.529074 7.777772 27 C 4.968323 8.014577 11.034724 4.831132 6.596690 28 C 6.081623 9.987678 13.517786 7.443190 8.781496 29 C 6.286884 9.374890 12.251164 6.001843 7.750634 30 C 6.760762 10.282398 13.442382 7.217972 8.770388 31 C 8.192099 11.674819 14.702786 8.445782 10.007682 32 H 2.776649 2.370471 6.075150 3.303774 4.076693 33 H 3.337915 3.902275 7.420183 2.565763 2.075214 34 H 3.338704 2.313480 6.390840 3.351786 2.059529 35 H 4.386688 4.978505 6.951280 2.528426 5.199198 36 H 4.789373 3.945034 5.471986 3.109157 5.151973 37 H 3.829597 4.646926 7.094314 3.846516 5.928549 38 H 5.213272 4.582865 6.354687 0.972400 2.490744 39 H 6.454321 4.491387 4.493804 2.326748 3.856752 40 H 6.945965 2.570733 2.607768 5.835693 5.079376 41 H 8.348580 5.191265 2.597027 4.752315 5.400488 42 H 5.815965 3.132143 5.825124 4.845564 2.128366 43 H 2.453220 6.811759 11.101079 6.152350 6.676731 44 H 8.044312 6.176476 6.755971 4.637001 3.129602 45 H 4.442048 8.712708 12.664826 7.040965 8.071798 46 H 4.895418 7.379575 10.105408 3.875955 5.879297 47 H 6.783432 10.855035 14.514987 8.490541 9.718303 48 H 7.107694 9.837707 12.361181 6.141186 8.011472 6 7 8 9 10 6 N 0.000000 7 N 5.127518 0.000000 8 N 6.974595 2.255207 0.000000 9 N 7.611387 10.683687 12.751722 0.000000 10 C 3.200748 2.981469 4.423493 10.326557 0.000000 11 C 2.490471 4.472254 5.863570 10.043050 1.558557 12 C 3.542971 2.429482 3.603141 10.337799 1.548945 13 C 4.650410 3.361983 4.201693 11.773996 1.536019 14 C 3.033251 5.406527 6.925686 10.123518 2.553372 15 C 1.296797 4.929693 6.484667 8.868314 2.546306 16 C 5.508264 4.199759 4.379277 12.879347 2.574753 17 C 5.473651 3.651657 4.517666 12.162331 2.547829 18 C 1.379048 6.023130 7.795247 6.865111 4.408486 19 C 6.841124 5.095163 4.850950 14.178277 3.864487 20 C 6.813195 4.640985 4.975593 13.519016 3.842108 21 C 6.042150 2.199896 1.322903 12.284066 3.533337 22 C 2.313750 6.499829 7.978145 7.767717 4.790062 23 C 7.379492 5.254588 5.111326 14.444939 4.328791 24 C 2.457353 6.731583 8.659801 5.389628 5.511437 25 C 6.437520 1.321988 1.355175 11.788182 4.084863 26 C 3.735586 7.966097 9.809873 4.831765 6.814776 27 C 2.838817 6.452321 8.555176 4.833233 5.539416 28 C 4.872912 8.810337 10.734196 3.509115 7.906576 29 C 4.221542 7.463688 9.596533 3.510561 6.832803 30 C 5.068342 8.587473 10.637999 2.595271 7.915585 31 C 6.469702 9.717131 11.783355 1.159827 9.236673 32 H 3.327569 4.962342 5.977442 10.938610 2.141268 33 H 2.953641 2.718883 4.199690 9.349425 2.163696 34 H 3.978893 3.304609 3.917324 10.979150 2.197513 35 H 2.804703 5.331901 7.108634 9.339609 2.827952 36 H 4.066920 5.511171 6.830762 11.085365 2.770619 37 H 3.275104 6.411632 7.883358 10.192925 3.500308 38 H 3.765298 1.996139 4.086636 9.639124 1.934735 39 H 5.243140 3.552158 4.839651 11.457847 2.711172 40 H 7.577121 5.915350 5.373677 15.021298 4.726319 41 H 7.552835 5.227851 5.582020 13.926101 4.710898 42 H 6.366252 3.227668 2.152016 12.879521 3.923529 43 H 3.356132 7.347512 8.724727 7.732911 5.806318 44 H 7.160558 2.101074 2.149842 11.988156 4.924123 45 H 4.091037 8.424275 10.120919 5.633837 7.123534 46 H 2.468034 5.638102 7.807873 5.651741 4.735021 47 H 5.836210 9.791443 11.655583 3.490587 8.895310 48 H 4.853907 7.547520 9.735277 3.492850 7.144995 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078110 0.000000 15 C 1.507329 2.897082 3.869496 2.494696 0.000000 16 C 3.169944 3.087171 1.393689 3.847566 4.491771 17 C 3.562865 3.641471 1.394819 3.623489 4.909772 18 C 3.672237 4.402786 5.887661 4.292491 2.217508 19 C 4.449366 4.387758 2.448824 4.869612 5.830854 20 C 4.740700 4.801023 2.438337 4.686302 6.165440 21 C 4.828557 2.528758 3.455038 6.032547 5.410089 22 C 3.915560 4.544752 6.179273 4.770781 2.436449 23 C 5.074581 5.075569 2.792874 5.197092 6.527616 24 C 4.939419 5.511994 7.017440 5.350463 3.585204 25 C 5.612333 3.474294 4.081731 6.530766 6.170852 26 C 6.159588 6.691778 8.323211 6.587698 4.722710 27 C 5.221373 5.696053 7.002988 5.436107 4.123587 28 C 7.352497 7.803634 9.419788 7.672013 5.972101 29 C 6.582599 6.965259 8.270776 6.703721 5.508379 30 C 7.535454 7.923774 9.398120 7.723664 6.301570 31 C 8.916110 9.246839 10.699522 9.037513 7.718825 32 H 1.093566 2.823435 2.632582 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180642 2.622266 34 H 2.744914 1.089057 2.864841 4.224336 3.064519 35 H 2.166401 4.186605 3.544979 1.090471 2.752860 36 H 2.171144 4.246145 2.707709 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726524 38 H 3.223697 2.422518 2.716318 3.776986 3.753578 39 H 3.747121 3.882957 2.129605 3.621582 4.933986 40 H 5.163910 5.067191 3.424239 5.653253 6.474374 41 H 5.620682 5.709980 3.422457 5.386043 7.020785 42 H 4.985389 2.864713 3.750268 6.271223 5.563177 43 H 4.950675 5.415574 7.178691 5.814340 3.496194 44 H 6.468057 4.457379 4.879945 7.254390 7.021523 45 H 6.339450 6.911462 8.605121 6.862614 4.847035 46 H 4.575702 5.048202 6.140505 4.718289 3.721259 47 H 8.288941 8.730216 10.411788 8.629138 6.866646 48 H 7.048927 7.364369 8.505946 7.056872 6.141199 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627969 6.794393 0.000000 19 C 1.383786 2.782825 7.989664 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503138 4.153021 6.830219 4.224695 4.786059 22 C 6.652386 7.277872 1.367467 8.007327 8.547401 23 C 2.365087 2.384347 8.633152 1.386048 1.385025 24 C 7.896802 7.766724 1.475716 9.250556 9.139631 25 C 4.675776 4.180468 7.306998 5.288288 4.842663 26 C 9.120816 9.131345 2.510309 10.486277 10.498652 27 C 8.067679 7.524265 2.483250 9.374604 8.902695 28 C 10.308934 10.119096 3.780646 11.667217 11.499407 29 C 9.385744 8.689208 3.762905 10.674533 10.056103 30 C 10.429300 9.923380 4.269876 11.754476 11.300958 31 C 11.776656 11.142506 5.705296 13.086862 12.509683 32 H 2.753433 3.844327 4.310442 3.981218 4.814156 33 H 4.137565 4.473235 3.609995 5.461309 5.725485 34 H 2.924512 4.163910 4.685067 4.205069 5.162252 35 H 4.573152 3.832828 4.106376 5.595516 4.991232 36 H 3.389139 2.998903 5.355535 4.175106 3.850428 37 H 4.567134 4.625705 4.322651 5.534442 5.580567 38 H 3.998044 2.878849 4.908505 5.047148 4.192688 39 H 3.350037 1.083006 6.583921 3.865787 2.146102 40 H 2.151686 3.865191 8.644959 1.082420 3.409506 41 H 3.838781 2.163385 8.899943 3.399324 1.083099 42 H 3.403213 4.637612 7.079744 4.051965 5.151362 43 H 7.569218 8.314963 2.211930 8.913810 9.571534 44 H 5.560412 4.719847 8.034845 6.055918 5.273244 45 H 9.259951 9.533222 2.740588 10.625852 10.873236 46 H 7.289244 6.552383 2.671270 8.554098 7.922543 47 H 11.249158 11.154624 4.655520 12.615057 12.532640 48 H 9.710412 8.759421 4.630188 10.945422 10.094110 21 22 23 24 25 21 C 0.000000 22 C 6.879722 0.000000 23 C 4.794255 8.841030 0.000000 24 C 7.831697 2.538568 9.780704 0.000000 25 C 2.090241 7.712175 5.337701 8.008313 0.000000 26 C 8.956353 3.033329 11.088181 1.400292 9.210080 27 C 7.899105 3.763338 9.717085 1.400087 7.713761 28 C 9.984890 4.413439 12.185819 2.421514 10.026726 29 C 9.045075 4.946592 10.946912 2.421522 8.666615 30 C 10.026031 5.209402 12.123478 2.794359 9.781411 31 C 11.257019 6.620916 13.394932 4.229802 10.860569 32 H 4.832045 4.222210 4.842540 5.693605 5.970141 33 H 3.240699 3.837322 6.111861 4.603686 3.883706 34 H 2.645462 4.506832 5.150955 5.941793 4.135717 35 H 6.340952 4.877893 5.741587 4.913143 6.511712 36 H 6.021093 5.792352 4.342325 6.410440 6.494739 37 H 6.910492 4.659011 5.957929 5.393331 7.551697 38 H 3.707476 5.653479 5.091710 5.580997 3.188967 39 H 4.605842 7.257928 3.369882 7.385674 4.197507 40 H 4.711243 8.512581 2.161110 9.970312 6.014904 41 H 5.593937 9.417496 2.143793 9.809655 5.321465 42 H 1.080347 6.925075 4.875345 8.200771 3.149627 43 H 7.618096 1.079845 9.810924 2.943214 8.516109 44 H 3.134324 8.550972 5.900634 8.600387 1.080344 45 H 9.173209 2.746520 11.342642 2.161853 9.651715 46 H 7.210095 4.023728 8.801610 2.145956 6.906233 47 H 10.885152 5.077514 13.182007 3.404453 10.989044 48 H 9.312422 5.884860 11.087675 3.404658 8.695723 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805044 6.145933 8.074117 7.524361 8.389760 33 H 5.744760 4.810717 6.817081 6.048020 6.948033 34 H 7.008049 6.345521 8.214037 7.654720 8.499839 35 H 6.208004 4.753256 7.158066 5.933557 7.041438 36 H 7.668580 6.415683 8.736023 7.653715 8.731078 37 H 6.494390 5.650593 7.607803 6.897218 7.785078 38 H 6.940091 5.166860 7.779500 6.241415 7.477365 39 H 8.778625 6.965433 9.658685 8.037778 9.330829 40 H 11.148111 10.201864 12.377765 11.529012 12.553623 41 H 11.191358 9.445582 12.119488 10.520481 11.815851 42 H 9.257229 8.434521 10.368279 9.638416 10.542354 43 H 2.931364 4.299551 4.260163 5.300613 5.284873 44 H 9.805628 8.155495 10.514867 8.989021 10.142731 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261784 3.316123 0.000000 34 H 9.863796 2.595876 1.778730 0.000000 35 H 8.290707 3.058536 4.274445 4.726639 0.000000 36 H 10.018345 2.494292 4.741464 4.533667 1.776111 37 H 9.103962 2.475914 4.896143 4.856740 1.774527 38 H 8.643495 4.034869 2.566636 3.477956 3.475486 39 H 10.481067 4.297686 4.508463 4.620043 3.511441 40 H 13.912682 4.513630 6.141317 4.679871 6.473330 41 H 12.961102 5.788886 6.573284 6.162816 5.545000 42 H 11.821781 4.754463 3.634866 2.541872 6.739238 43 H 6.625171 5.158062 4.668439 5.281210 5.936032 44 H 11.126485 6.907394 4.773586 5.187333 7.119397 45 H 4.584070 6.830937 6.002456 7.062427 6.641842 46 H 4.598855 5.583473 4.264796 5.810372 3.948684 47 H 2.674809 8.949360 7.732893 9.072845 8.159121 48 H 2.675666 8.055526 6.498070 8.157950 6.177746 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975369 4.812362 0.000000 39 H 3.135359 4.678221 2.401711 0.000000 40 H 4.986877 6.192079 6.023745 4.948128 0.000000 41 H 4.510856 6.278306 4.741084 2.495395 4.297308 42 H 6.247469 7.042230 4.523976 5.261194 4.306510 43 H 6.831428 5.626118 6.641810 8.315982 9.351587 44 H 7.182068 8.308154 3.713296 4.573598 6.813158 45 H 7.950680 6.658840 7.493782 9.290992 11.200004 46 H 5.620709 5.092354 4.207794 5.937771 9.433589 47 H 9.705368 8.495269 8.826162 10.719881 13.288440 48 H 7.922196 7.343347 6.295837 8.002687 11.857134 41 42 43 44 45 41 H 0.000000 42 H 6.049605 0.000000 43 H 10.460685 7.595452 0.000000 44 H 5.553258 4.165320 9.357848 0.000000 45 H 11.635333 9.351987 2.297319 10.328864 0.000000 46 H 8.421684 7.814579 4.764751 7.318304 4.294074 47 H 13.172888 11.222034 4.718018 11.487202 2.455936 48 H 10.455786 9.999534 6.316576 8.894875 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833378 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6008634262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5587245265 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2778 2500. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000360 -0.000002873 -0.000001871 2 9 0.000000281 -0.000001898 -0.000000375 3 9 -0.000000226 0.000001557 0.000000166 4 8 -0.000000213 0.000001343 0.000000465 5 7 0.000000143 -0.000000723 0.000002523 6 7 0.000000047 -0.000000259 -0.000001207 7 7 -0.000000129 0.000000388 0.000003149 8 7 0.000000263 -0.000000574 0.000004578 9 7 -0.000000307 0.000001682 -0.000000127 10 6 0.000000050 0.000000105 0.000000092 11 6 0.000000035 -0.000000263 -0.000001466 12 6 0.000000191 -0.000001159 0.000001176 13 6 -0.000000024 0.000000531 0.000000100 14 6 -0.000000156 0.000000933 -0.000002525 15 6 0.000000158 -0.000001034 -0.000001523 16 6 0.000000076 -0.000000532 -0.000000059 17 6 -0.000000337 0.000001909 0.000000269 18 6 0.000000237 -0.000001207 -0.000001404 19 6 -0.000000079 -0.000000184 -0.000000201 20 6 -0.000000333 0.000002272 0.000000418 21 6 0.000000159 -0.000001317 0.000003396 22 6 0.000000373 -0.000002617 -0.000001755 23 6 -0.000000110 0.000001229 0.000000138 24 6 0.000000040 -0.000000629 -0.000001155 25 6 -0.000000010 0.000000353 0.000004523 26 6 0.000000100 -0.000001350 -0.000001517 27 6 -0.000000136 0.000000704 -0.000000476 28 6 0.000000071 -0.000000820 -0.000001113 29 6 -0.000000306 0.000001346 -0.000000344 30 6 -0.000000153 0.000000574 -0.000000606 31 6 0.000000075 0.000001261 -0.000000504 32 1 0.000000130 -0.000001149 -0.000001808 33 1 0.000000193 -0.000001196 0.000001306 34 1 0.000000302 -0.000002123 0.000000856 35 1 -0.000000276 0.000001781 -0.000002223 36 1 -0.000000245 0.000001412 -0.000002551 37 1 -0.000000117 0.000000578 -0.000003643 38 1 -0.000000197 0.000001485 0.000001544 39 1 -0.000000388 0.000002715 0.000000548 40 1 0.000000160 -0.000001019 -0.000000309 41 1 -0.000000470 0.000003374 0.000000618 42 1 0.000000381 -0.000002363 0.000002994 43 1 0.000000489 -0.000003527 -0.000001782 44 1 -0.000000149 0.000001278 0.000005282 45 1 0.000000348 -0.000002411 -0.000001955 46 1 -0.000000180 0.000001354 -0.000000295 47 1 0.000000215 -0.000001373 -0.000001491 48 1 -0.000000336 0.000002435 0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005282 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000078 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 100 DE= 2.82D-11 DEPred=-5.75D-12 R=-4.91D+00 Trust test=-4.91D+00 RLast= 3.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00193 0.00294 0.00363 0.00437 0.00627 Eigenvalues --- 0.00903 0.01060 0.01180 0.01491 0.01550 Eigenvalues --- 0.01768 0.01872 0.01983 0.02095 0.02102 Eigenvalues --- 0.02152 0.02162 0.02182 0.02199 0.02209 Eigenvalues --- 0.02213 0.02218 0.02228 0.02250 0.02265 Eigenvalues --- 0.02274 0.02284 0.02310 0.02332 0.02491 Eigenvalues --- 0.02522 0.02788 0.02860 0.03039 0.03924 Eigenvalues --- 0.04977 0.05184 0.05349 0.05561 0.05620 Eigenvalues --- 0.05686 0.05904 0.06338 0.06473 0.07020 Eigenvalues --- 0.07900 0.08225 0.08376 0.09348 0.12373 Eigenvalues --- 0.14357 0.14974 0.15276 0.15944 0.15994 Eigenvalues --- 0.16001 0.16002 0.16005 0.16007 0.16017 Eigenvalues --- 0.16024 0.16090 0.16140 0.16333 0.17084 Eigenvalues --- 0.17751 0.19370 0.20109 0.21972 0.22050 Eigenvalues --- 0.22765 0.23119 0.23292 0.24003 0.24090 Eigenvalues --- 0.24283 0.24694 0.24869 0.25000 0.25082 Eigenvalues --- 0.25500 0.25905 0.26050 0.26571 0.27559 Eigenvalues --- 0.28686 0.29234 0.29763 0.30989 0.32083 Eigenvalues --- 0.32713 0.32913 0.33198 0.34509 0.34550 Eigenvalues --- 0.34633 0.34698 0.34857 0.35061 0.35150 Eigenvalues --- 0.35470 0.35487 0.35507 0.35574 0.35651 Eigenvalues --- 0.35717 0.35814 0.35996 0.36059 0.36213 Eigenvalues --- 0.36350 0.40274 0.42035 0.42278 0.42591 Eigenvalues --- 0.43163 0.43571 0.44703 0.45912 0.46176 Eigenvalues --- 0.46711 0.47015 0.47525 0.47827 0.47929 Eigenvalues --- 0.48291 0.48833 0.49597 0.50283 0.52012 Eigenvalues --- 0.52368 0.53531 0.54926 0.56470 0.60795 Eigenvalues --- 0.64408 0.66101 1.28090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.27608983D-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= 1.92753592D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004111 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24296 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 -0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 -0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 -0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 -0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 -0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 0.00000 0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 -0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 -0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 -0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 -0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92178 A15 1.94445 0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 -0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 0.00000 0.00000 -0.00000 -0.00000 1.85629 A18 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 -0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87472 -0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A23 1.87827 -0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 0.00000 0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 -0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 -0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 -0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A36 1.98573 0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 -0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18366 0.00000 0.00000 -0.00000 -0.00000 2.18366 A39 2.08228 0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 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2.11133 A59 2.25062 -0.00000 0.00000 0.00000 0.00000 2.25062 A60 2.06846 -0.00000 0.00000 -0.00000 -0.00000 2.06846 A61 2.08445 -0.00000 0.00000 0.00000 0.00000 2.08445 A62 2.13027 0.00000 0.00000 -0.00000 -0.00000 2.13027 A63 2.12162 -0.00000 0.00000 0.00000 0.00000 2.12162 A64 2.08392 0.00000 0.00000 -0.00000 -0.00000 2.08392 A65 2.07764 0.00000 0.00000 -0.00000 -0.00000 2.07764 A66 2.00330 0.00000 0.00000 0.00000 0.00000 2.00330 A67 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A68 2.15632 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10143 -0.00000 0.00000 0.00000 0.00000 2.10143 A71 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A72 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A73 2.07690 0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A75 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A76 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A77 2.09460 -0.00000 0.00000 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D121 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-4.073817D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758876 -1.708884 2.595354 2 9 0 -3.549896 -0.981849 1.771360 3 9 0 -6.992977 -0.952887 -1.393273 4 8 0 -0.814896 0.231208 -1.270374 5 7 0 -2.111724 2.017689 0.699450 6 7 0 1.553706 -1.055952 0.250843 7 7 0 -1.844021 2.724642 -0.423011 8 7 0 -3.651464 3.571096 0.627048 9 7 0 8.626136 1.001710 -1.667479 10 6 0 -1.512630 -0.224611 -0.138035 11 6 0 -0.879757 -1.584676 0.284807 12 6 0 -1.359967 0.815565 0.999489 13 6 0 -2.998398 -0.432610 -0.467554 14 6 0 -0.817419 -2.562682 -0.892900 15 6 0 0.487346 -1.413744 0.896244 16 6 0 -3.943221 -0.796300 0.490260 17 6 0 -3.470653 -0.255247 -1.767954 18 6 0 2.655981 -0.987367 1.076712 19 6 0 -5.286857 -0.977067 0.213080 20 6 0 -4.810289 -0.426553 -2.099273 21 6 0 -3.195469 2.528518 1.301711 22 6 0 2.413449 -1.305273 2.384412 23 6 0 -5.696582 -0.784495 -1.096947 24 6 0 3.950455 -0.574595 0.500784 25 6 0 -2.794245 3.643727 -0.420042 26 6 0 5.148892 -0.723896 1.209500 27 6 0 3.985178 -0.018262 -0.783557 28 6 0 6.353250 -0.318193 0.657543 29 6 0 5.184398 0.388915 -1.346593 30 6 0 6.374174 0.241649 -0.625171 31 6 0 7.619624 0.661805 -1.202078 32 1 0 -1.533297 -2.001980 1.055929 33 1 0 -0.304781 1.077916 1.097319 34 1 0 -1.724085 0.427680 1.949756 35 1 0 -0.155888 -2.177013 -1.669278 36 1 0 -1.812395 -2.713194 -1.318471 37 1 0 -0.436369 -3.529167 -0.554846 38 1 0 -1.006753 1.179339 -1.369379 39 1 0 -2.756417 0.018043 -2.534817 40 1 0 -5.984388 -1.255933 0.992385 41 1 0 -5.164703 -0.286470 -3.113113 42 1 0 -3.603658 2.118376 2.214024 43 1 0 3.097919 -1.312036 3.219588 44 1 0 -2.863501 4.390510 -1.197642 45 1 0 5.150308 -1.171805 2.197046 46 1 0 3.058074 0.092176 -1.333390 47 1 0 7.277053 -0.438439 1.211780 48 1 0 5.203478 0.821432 -2.340473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446691 0.000000 3 F 8.750537 4.676596 0.000000 4 O 4.602669 4.266600 6.291730 0.000000 5 N 5.071699 3.494934 6.085265 2.958629 0.000000 6 N 2.560236 5.325807 8.703995 3.095345 4.804570 7 N 5.961690 4.632855 6.401357 2.827425 1.353280 8 N 7.155663 4.695645 5.976105 4.775058 2.188405 9 N 9.349484 12.806868 15.743327 9.480741 11.042472 10 C 3.851521 2.893035 5.669234 1.405986 2.467428 11 C 2.835343 3.114945 6.370759 2.391700 3.829714 12 C 3.661846 2.936371 6.370521 2.406419 1.449229 13 C 5.012723 2.370348 4.133316 2.419268 2.855181 14 C 3.921937 4.130828 6.401510 2.819276 5.019024 15 C 1.745798 4.153515 7.836422 3.015947 4.309133 16 C 5.232012 1.352905 3.587928 3.733902 3.364027 17 C 6.248234 3.613996 3.610243 2.745409 3.619532 18 C 2.534929 6.244635 9.960141 4.363568 5.648336 19 C 6.539240 2.333515 2.343459 4.864051 4.391650 20 C 7.395910 4.108375 2.353634 4.133145 4.592323 21 C 5.938512 3.559335 5.814137 4.190511 1.340958 22 C 1.716103 6.003492 10.142777 5.112773 5.861600 23 C 7.494031 3.588091 1.340450 4.989247 4.891880 24 C 3.982463 7.618103 11.112573 5.147319 6.596167 25 C 7.097022 5.173897 6.301222 4.035612 2.088803 26 C 4.707763 8.720730 12.419817 6.529071 7.777723 27 C 4.968326 8.014577 11.034726 4.831143 6.596712 28 C 6.081624 9.987658 13.517783 7.443186 8.781450 29 C 6.286887 9.374888 12.251166 6.001851 7.750651 30 C 6.760764 10.282387 13.442382 7.217973 8.770371 31 C 8.192101 11.674807 14.702786 8.445781 10.007665 32 H 2.776651 2.370481 6.075137 3.303773 4.076689 33 H 3.337922 3.902273 7.420187 2.565755 2.075214 34 H 3.338681 2.313479 6.390856 3.351785 2.059529 35 H 4.386687 4.978523 6.951291 2.528427 5.199201 36 H 4.789374 3.945063 5.471992 3.109152 5.151976 37 H 3.829595 4.646946 7.094313 3.846516 5.928548 38 H 5.213288 4.582854 6.354671 0.972400 2.490752 39 H 6.454317 4.491387 4.493804 2.326749 3.856774 40 H 6.945954 2.570735 2.607767 5.835693 5.079365 41 H 8.348571 5.191265 2.597027 4.752315 5.400507 42 H 5.815929 3.132130 5.825181 4.845578 2.128365 43 H 2.453219 6.811743 11.101066 6.152356 6.676716 44 H 8.044317 6.176436 6.755942 4.637010 3.129602 45 H 4.442047 8.712683 12.664821 7.040960 8.071727 46 H 4.895422 7.379584 10.105413 3.875977 5.879357 47 H 6.783431 10.855010 14.514983 8.490534 9.718239 48 H 7.107698 9.837710 12.361186 6.141197 8.011512 6 7 8 9 10 6 N 0.000000 7 N 5.127525 0.000000 8 N 6.974590 2.255207 0.000000 9 N 7.611386 10.683697 12.751708 0.000000 10 C 3.200745 2.981463 4.423500 10.326550 0.000000 11 C 2.490470 4.472251 5.863572 10.043048 1.558557 12 C 3.542956 2.429483 3.603141 10.337776 1.548945 13 C 4.650409 3.361965 4.201704 11.773992 1.536019 14 C 3.033252 5.406524 6.925698 10.123517 2.553374 15 C 1.296797 4.929700 6.484662 8.868314 2.546306 16 C 5.508262 4.199730 4.379267 12.879341 2.574754 17 C 5.473651 3.651649 4.517702 12.162333 2.547829 18 C 1.379048 6.023138 7.795232 6.865112 4.408483 19 C 6.841122 5.095133 4.850945 14.178273 3.864487 20 C 6.813194 4.640973 4.975631 13.519020 3.842108 21 C 6.042137 2.199896 1.322903 12.284038 3.533346 22 C 2.313749 6.499837 7.978124 7.767720 4.790059 23 C 7.379492 5.254565 5.111345 14.444939 4.328792 24 C 2.457353 6.731591 8.659785 5.389628 5.511432 25 C 6.437526 1.321988 1.355175 11.788191 4.084862 26 C 3.735592 7.966074 9.809815 4.831765 6.814764 27 C 2.838810 6.452370 8.555209 4.833234 5.539420 28 C 4.872916 8.810317 10.734141 3.509115 7.906564 29 C 4.221536 7.463732 9.596561 3.510562 6.832804 30 C 5.068341 8.587483 10.637984 2.595271 7.915578 31 C 6.469701 9.717141 11.783340 1.159827 9.236665 32 H 3.327570 4.962335 5.977436 10.938610 2.141266 33 H 2.953623 2.718891 4.199689 9.349395 2.163694 34 H 3.978867 3.304609 3.917322 10.979115 2.197514 35 H 2.804702 5.331903 7.108651 9.339606 2.827954 36 H 4.066920 5.511162 6.830778 11.085362 2.770620 37 H 3.275107 6.411629 7.883365 10.192929 3.500309 38 H 3.765315 1.996144 4.086651 9.639137 1.934733 39 H 5.243141 3.552164 4.839700 11.457853 2.711172 40 H 7.577119 5.915316 5.373660 15.021293 4.726319 41 H 7.552835 5.227846 5.582071 13.926108 4.710897 42 H 6.366227 3.227667 2.152016 12.879475 3.923540 43 H 3.356132 7.347521 8.724701 7.732918 5.806314 44 H 7.160571 2.101073 2.149842 11.988180 4.924120 45 H 4.091048 8.424229 10.120830 5.633835 7.123519 46 H 2.468018 5.638191 7.807951 5.651742 4.735035 47 H 5.836217 9.791405 11.655504 3.490586 8.895294 48 H 4.853898 7.547589 9.735339 3.492851 7.145001 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526252 2.528758 0.000000 14 C 1.532114 3.909993 3.078116 0.000000 15 C 1.507330 2.897075 3.869494 2.494696 0.000000 16 C 3.169947 3.087171 1.393689 3.847580 4.491769 17 C 3.562857 3.641480 1.394819 3.623483 4.909768 18 C 3.672238 4.402768 5.887658 4.292493 2.217508 19 C 4.449367 4.387759 2.448824 4.869624 5.830850 20 C 4.740693 4.801032 2.438337 4.686298 6.165436 21 C 4.828559 2.528758 3.455056 6.032558 5.410079 22 C 3.915560 4.544736 6.179267 4.770782 2.436449 23 C 5.074577 5.075575 2.792875 5.197096 6.527612 24 C 4.939419 5.511972 7.017436 5.350465 3.585204 25 C 5.612332 3.474294 4.081722 6.530769 6.170855 26 C 6.159594 6.691733 8.323202 6.587723 4.722714 27 C 5.221364 5.696059 7.002991 5.436081 4.123582 28 C 7.352502 7.803591 9.419780 7.672033 5.972105 29 C 6.582591 6.965259 8.270778 6.703699 5.508375 30 C 7.535452 7.923751 9.398116 7.723663 6.301569 31 C 8.916108 9.246815 10.699518 9.037512 7.718825 32 H 1.093567 2.823436 2.632574 2.150535 2.110573 33 H 2.842564 1.091703 3.462093 4.180637 2.622263 34 H 2.744909 1.089057 2.864850 4.224334 3.064499 35 H 2.166401 4.186602 3.544988 1.090471 2.752859 36 H 2.171144 4.246148 2.707716 1.092585 3.447078 37 H 2.163944 4.705920 4.019985 1.092507 2.726523 38 H 3.223699 2.422524 2.716306 3.776983 3.753592 39 H 3.747111 3.882967 2.129605 3.621567 4.933983 40 H 5.163913 5.067191 3.424240 5.653269 6.474372 41 H 5.620673 5.709990 3.422457 5.386034 7.020779 42 H 4.985390 2.864710 3.750297 6.271236 5.563158 43 H 4.950675 5.415558 7.178684 5.814340 3.496193 44 H 6.468056 4.457379 4.879930 7.254392 7.021531 45 H 6.339464 6.911401 8.605111 6.862658 4.847044 46 H 4.575686 5.048237 6.140515 4.718236 3.721250 47 H 8.288949 8.730161 10.411777 8.629170 6.866652 48 H 7.048914 7.364386 8.505952 7.056834 6.141193 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627963 6.794392 0.000000 19 C 1.383785 2.782824 7.989658 0.000000 20 C 2.755757 1.390590 8.133054 2.424285 0.000000 21 C 3.503141 4.153061 6.830193 4.224706 4.786102 22 C 6.652377 7.277867 1.367467 8.007316 8.547395 23 C 2.365087 2.384347 8.633148 1.386048 1.385025 24 C 7.896796 7.766725 1.475716 9.250551 9.139631 25 C 4.675749 4.180477 7.307001 5.288260 4.842667 26 C 9.120804 9.131343 2.510310 10.486267 10.498651 27 C 8.067680 7.524269 2.483250 9.374605 8.902699 28 C 10.308922 10.119094 3.780647 11.667208 11.499407 29 C 9.385744 8.689212 3.762905 10.674533 10.056107 30 C 10.429294 9.923381 4.269877 11.754470 11.300960 31 C 11.776650 11.142507 5.705297 13.086857 12.509685 32 H 2.753431 3.844313 4.310443 3.981212 4.814140 33 H 4.137566 4.473238 3.609976 5.461310 5.725489 34 H 2.924521 4.163924 4.685033 4.205081 5.162268 35 H 4.573167 3.832830 4.106376 5.595532 4.991237 36 H 3.389161 2.998893 5.355536 4.175125 3.850421 37 H 4.567146 4.625696 4.322656 5.534451 5.580559 38 H 3.998030 2.878837 4.908522 5.047133 4.192674 39 H 3.350037 1.083006 6.583923 3.865787 2.146102 40 H 2.151686 3.865191 8.644953 1.082420 3.409505 41 H 3.838781 2.163384 8.899942 3.399324 1.083100 42 H 3.403234 4.637664 7.079703 4.052000 5.151423 43 H 7.569206 8.314958 2.211931 8.913796 9.571526 44 H 5.560378 4.719846 8.034857 6.055879 5.273236 45 H 9.259935 9.533220 2.740591 10.625839 10.873236 46 H 7.289253 6.552391 2.671270 8.554105 7.922549 47 H 11.249143 11.154621 4.655521 12.615045 12.532639 48 H 9.710417 8.759427 4.630188 10.945426 10.094115 21 22 23 24 25 21 C 0.000000 22 C 6.879691 0.000000 23 C 4.794286 8.841022 0.000000 24 C 7.831669 2.538569 9.780702 0.000000 25 C 2.090241 7.712174 5.337688 8.008317 0.000000 26 C 8.956286 3.033326 11.088177 1.400292 9.210047 27 C 7.899122 3.763344 9.717088 1.400087 7.713811 28 C 9.984826 4.413438 12.185816 2.421515 10.026697 29 C 9.045086 4.946598 10.946914 2.421522 8.666662 30 C 10.026002 5.209405 12.123477 2.794359 9.781417 31 C 11.256990 6.620919 13.394931 4.229802 10.860576 32 H 4.832042 4.222211 4.842529 5.693606 5.970133 33 H 3.240694 3.837313 6.111865 4.603660 3.883709 34 H 2.645459 4.506798 5.150971 5.941757 4.135716 35 H 6.340965 4.877891 5.741598 4.913143 6.511722 36 H 6.021112 5.792352 4.342333 6.410440 6.494740 37 H 6.910498 4.659014 5.957930 5.393337 7.551699 38 H 3.707490 5.653496 5.091695 5.581013 3.188977 39 H 4.605888 7.257926 3.369882 7.385678 4.197534 40 H 4.711244 8.512569 2.161109 9.970306 6.014867 41 H 5.593989 9.417490 2.143793 9.809657 5.321480 42 H 1.080347 6.925025 4.875400 8.200726 3.149627 43 H 7.618060 1.079845 9.810913 2.943217 8.516107 44 H 3.134324 8.550979 5.900608 8.600402 1.080344 45 H 9.173114 2.746511 11.342637 2.161853 9.651654 46 H 7.210154 4.023737 8.801616 2.145955 6.906326 47 H 10.885065 5.077511 13.182002 3.404454 10.988993 48 H 9.312462 5.884868 11.087680 3.404658 8.695801 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805052 6.145927 8.074123 7.524355 8.389760 33 H 5.744707 4.810722 6.817030 6.048017 6.948004 34 H 7.007989 6.345514 8.213980 7.654708 8.499803 35 H 6.208027 4.753224 7.158085 5.933529 7.041434 36 H 7.668603 6.415657 8.736041 7.653691 8.731076 37 H 6.494429 5.650561 7.607836 6.897192 7.785082 38 H 6.940092 5.166896 7.779502 6.241445 7.477379 39 H 8.778627 6.965439 9.658687 8.037783 9.330833 40 H 11.148100 10.201865 12.377753 11.529012 12.553617 41 H 11.191361 9.445586 12.119492 10.520486 11.815856 42 H 9.257143 8.434521 10.368197 9.638410 10.542308 43 H 2.931356 4.299563 4.260161 5.300626 5.284880 44 H 9.805606 8.155559 10.514850 8.989083 10.142752 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394177 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261754 3.316130 0.000000 34 H 9.863761 2.595876 1.778730 0.000000 35 H 8.290703 3.058536 4.274434 4.726634 0.000000 36 H 10.018342 2.494293 4.741461 4.533674 1.776111 37 H 9.103966 2.475914 4.896139 4.856736 1.774528 38 H 8.643507 4.034867 2.566641 3.477961 3.475486 39 H 10.481071 4.297671 4.508466 4.620056 3.511435 40 H 13.912676 4.513628 6.141319 4.679882 6.473349 41 H 12.961107 5.788868 6.573289 6.162833 5.545001 42 H 11.821735 4.754462 3.634855 2.541867 6.739251 43 H 6.625178 5.158062 4.668433 5.281175 5.936030 44 H 11.126508 6.907384 4.773591 5.187332 7.119407 45 H 4.584069 6.830953 6.002387 7.062350 6.641884 46 H 4.598855 5.583459 4.264835 5.810392 3.948619 47 H 2.674809 8.949370 7.732829 9.072775 8.159151 48 H 2.675666 8.055516 6.498085 8.157955 6.177700 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975357 4.812362 0.000000 39 H 3.135335 4.678205 2.401703 0.000000 40 H 4.986901 6.192094 6.023730 4.948127 0.000000 41 H 4.510842 6.278292 4.741070 2.495395 4.297308 42 H 6.247496 7.042237 4.523989 5.261246 4.306535 43 H 6.831429 5.626119 6.641829 8.315981 9.351572 44 H 7.182063 8.308155 3.713304 4.573617 6.813111 45 H 7.950722 6.658906 7.493775 9.290994 11.199989 46 H 5.620658 5.092287 4.207854 5.937779 9.433596 47 H 9.705398 8.495319 8.826156 10.719883 13.288425 48 H 7.922155 7.343300 6.295879 8.002695 11.857138 41 42 43 44 45 41 H 0.000000 42 H 6.049673 0.000000 43 H 10.460679 7.595394 0.000000 44 H 5.553261 4.165320 9.357856 0.000000 45 H 11.635337 9.351871 2.297293 10.328813 0.000000 46 H 8.421688 7.814621 4.764767 7.318411 4.294074 47 H 13.172892 11.221928 4.718010 11.487162 2.455935 48 H 10.455792 9.999557 6.316592 8.894971 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833377 0.0627951 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6013306499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5591917602 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 0.000000 0.000002 Rot= 1.000000 -0.000002 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1433 726. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000264 -0.000002789 -0.000002071 2 9 0.000000213 -0.000001901 -0.000000374 3 9 -0.000000679 0.000001519 0.000000026 4 8 -0.000000298 0.000001307 0.000000273 5 7 -0.000000375 -0.000000513 0.000002916 6 7 -0.000000078 -0.000000426 -0.000001024 7 7 -0.000000034 0.000000445 0.000003181 8 7 0.000000275 -0.000000815 0.000004206 9 7 -0.000000552 0.000001612 -0.000000099 10 6 -0.000000017 0.000000030 0.000000438 11 6 0.000000228 -0.000000303 -0.000001425 12 6 0.000000203 -0.000001141 0.000000804 13 6 -0.000000207 0.000000436 0.000000022 14 6 -0.000000251 0.000001033 -0.000002517 15 6 0.000000122 -0.000000921 -0.000001458 16 6 0.000000511 -0.000000451 -0.000000055 17 6 -0.000000254 0.000002035 0.000000342 18 6 0.000000310 -0.000001075 -0.000001294 19 6 -0.000000577 -0.000000187 -0.000000542 20 6 -0.000000445 0.000002222 0.000000349 21 6 0.000000547 -0.000001767 0.000003319 22 6 0.000000465 -0.000002621 -0.000001728 23 6 0.000000586 0.000001232 0.000000585 24 6 0.000000100 -0.000000732 -0.000001216 25 6 0.000000068 0.000000622 0.000004630 26 6 0.000000144 -0.000001241 -0.000001674 27 6 -0.000000138 0.000000758 -0.000000425 28 6 -0.000000095 -0.000000830 -0.000001410 29 6 -0.000000106 0.000001340 -0.000000123 30 6 -0.000000207 0.000000546 -0.000000579 31 6 0.000000319 0.000001320 -0.000000513 32 1 0.000000273 -0.000001322 -0.000001772 33 1 0.000000214 -0.000001136 0.000001348 34 1 0.000000225 -0.000002071 0.000000797 35 1 -0.000000314 0.000001734 -0.000002186 36 1 -0.000000308 0.000001410 -0.000002589 37 1 -0.000000106 0.000000542 -0.000003688 38 1 -0.000000004 0.000001600 0.000001575 39 1 -0.000000380 0.000002724 0.000000585 40 1 0.000000268 -0.000001046 -0.000000256 41 1 -0.000000482 0.000003389 0.000000635 42 1 0.000000219 -0.000002282 0.000003018 43 1 0.000000531 -0.000003541 -0.000001815 44 1 -0.000000185 0.000001311 0.000005287 45 1 0.000000353 -0.000002547 -0.000001875 46 1 -0.000000201 0.000001440 -0.000000305 47 1 0.000000215 -0.000001453 -0.000001495 48 1 -0.000000360 0.000002505 0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005287 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000476 RMS 0.000000117 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities 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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 101 DE= 4.46D-11 DEPred=-4.07D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 -1 Eigenvalues --- 0.00152 0.00295 0.00352 0.00419 0.00606 Eigenvalues --- 0.00900 0.01055 0.01167 0.01495 0.01541 Eigenvalues --- 0.01763 0.01875 0.01968 0.02098 0.02103 Eigenvalues --- 0.02152 0.02163 0.02184 0.02197 0.02210 Eigenvalues --- 0.02213 0.02217 0.02225 0.02251 0.02264 Eigenvalues --- 0.02275 0.02284 0.02309 0.02327 0.02494 Eigenvalues --- 0.02527 0.02776 0.02858 0.03107 0.03921 Eigenvalues --- 0.04961 0.05206 0.05352 0.05551 0.05620 Eigenvalues --- 0.05692 0.05974 0.06383 0.06481 0.06974 Eigenvalues --- 0.07889 0.08264 0.08408 0.09358 0.12416 Eigenvalues --- 0.14416 0.14965 0.15243 0.15926 0.15998 Eigenvalues --- 0.16002 0.16002 0.16005 0.16007 0.16021 Eigenvalues --- 0.16030 0.16097 0.16139 0.16315 0.17104 Eigenvalues --- 0.17656 0.19526 0.20774 0.21963 0.22145 Eigenvalues --- 0.22763 0.23144 0.23301 0.24045 0.24111 Eigenvalues --- 0.24268 0.24689 0.24879 0.25003 0.25167 Eigenvalues --- 0.25404 0.25909 0.26082 0.26522 0.27618 Eigenvalues --- 0.28591 0.29378 0.29827 0.31091 0.32162 Eigenvalues --- 0.32693 0.32946 0.33484 0.34513 0.34556 Eigenvalues --- 0.34634 0.34705 0.34880 0.35072 0.35186 Eigenvalues --- 0.35480 0.35488 0.35509 0.35580 0.35650 Eigenvalues --- 0.35720 0.35810 0.35999 0.36061 0.36235 Eigenvalues --- 0.36378 0.40251 0.42045 0.42281 0.42581 Eigenvalues --- 0.43196 0.43566 0.44584 0.45888 0.46271 Eigenvalues --- 0.46719 0.47168 0.47541 0.47856 0.47909 Eigenvalues --- 0.48273 0.48873 0.49626 0.50335 0.52027 Eigenvalues --- 0.52412 0.53548 0.55028 0.56498 0.60975 Eigenvalues --- 0.64435 0.66270 1.28141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.84771641D-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: 0.50543 0.49457 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24296 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 -0.00000 0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 -0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 -0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 -0.00000 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0.00000 -3.13860 D115 3.14063 -0.00000 0.00000 -0.00000 0.00000 3.14063 D116 0.00087 -0.00000 0.00000 0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 -0.00000 0.00000 0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.829328D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758879 -1.708880 2.595359 2 9 0 -3.549896 -0.981862 1.771363 3 9 0 -6.992981 -0.952888 -1.393265 4 8 0 -0.814898 0.231197 -1.270374 5 7 0 -2.111724 2.017690 0.699436 6 7 0 1.553706 -1.055952 0.250846 7 7 0 -1.844008 2.724637 -0.423025 8 7 0 -3.651453 3.571107 0.627018 9 7 0 8.626132 1.001725 -1.667477 10 6 0 -1.512632 -0.224617 -0.138032 11 6 0 -0.879756 -1.584679 0.284814 12 6 0 -1.359973 0.815565 0.999486 13 6 0 -2.998400 -0.432617 -0.467551 14 6 0 -0.817422 -2.562690 -0.892889 15 6 0 0.487347 -1.413744 0.896249 16 6 0 -3.943222 -0.796309 0.490264 17 6 0 -3.470657 -0.255250 -1.767949 18 6 0 2.655982 -0.987367 1.076713 19 6 0 -5.286858 -0.977074 0.213085 20 6 0 -4.810293 -0.426554 -2.099267 21 6 0 -3.195471 2.528527 1.301687 22 6 0 2.413452 -1.305270 2.384415 23 6 0 -5.696584 -0.784499 -1.096940 24 6 0 3.950456 -0.574594 0.500785 25 6 0 -2.794225 3.643730 -0.420066 26 6 0 5.148897 -0.723934 1.209483 27 6 0 3.985172 -0.018220 -0.783538 28 6 0 6.353254 -0.318228 0.657527 29 6 0 5.184391 0.388961 -1.346574 30 6 0 6.374173 0.241656 -0.625169 31 6 0 7.619623 0.661817 -1.202074 32 1 0 -1.533294 -2.001983 1.055940 33 1 0 -0.304787 1.077914 1.097323 34 1 0 -1.724099 0.427685 1.949753 35 1 0 -0.155893 -2.177022 -1.669270 36 1 0 -1.812399 -2.713203 -1.318457 37 1 0 -0.436369 -3.529173 -0.554834 38 1 0 -1.006743 1.179331 -1.369376 39 1 0 -2.756421 0.018042 -2.534813 40 1 0 -5.984388 -1.255942 0.992391 41 1 0 -5.164709 -0.286467 -3.113106 42 1 0 -3.603670 2.118392 2.213999 43 1 0 3.097924 -1.312030 3.219589 44 1 0 -2.863470 4.390511 -1.197668 45 1 0 5.150318 -1.171877 2.197014 46 1 0 3.058063 0.092248 -1.333359 47 1 0 7.277062 -0.438505 1.211751 48 1 0 5.203466 0.821511 -2.340439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446691 0.000000 3 F 8.750541 4.676596 0.000000 4 O 4.602669 4.266601 6.291731 0.000000 5 N 5.071707 3.494950 6.085261 2.958625 0.000000 6 N 2.560235 5.325806 8.703998 3.095343 4.804569 7 N 5.961689 4.632875 6.401366 2.827421 1.353280 8 N 7.155673 4.695675 5.976109 4.775053 2.188404 9 N 9.349483 12.806869 15.743329 9.480741 11.042465 10 C 3.851522 2.893036 5.669234 1.405986 2.467428 11 C 2.835342 3.114941 6.370764 2.391699 3.829715 12 C 3.661853 2.936375 6.370515 2.406419 1.449229 13 C 5.012725 2.370349 4.133316 2.419268 2.855181 14 C 3.921936 4.130820 6.401513 2.819274 5.019023 15 C 1.745798 4.153513 7.836426 3.015945 4.309135 16 C 5.232013 1.352905 3.587928 3.733902 3.364034 17 C 6.248237 3.613997 3.610243 2.745409 3.619522 18 C 2.534929 6.244636 9.960144 4.363568 5.648338 19 C 6.539243 2.333515 2.343459 4.864052 4.391654 20 C 7.395914 4.108375 2.353634 4.133145 4.592313 21 C 5.938525 3.559360 5.814129 4.190507 1.340958 22 C 1.716103 6.003494 10.142782 5.112774 5.861607 23 C 7.494035 3.588090 1.340451 4.989246 4.891876 24 C 3.982463 7.618104 11.112576 5.147319 6.596167 25 C 7.097025 5.173924 6.301235 4.035608 2.088803 26 C 4.707763 8.720736 12.419820 6.529075 7.777742 27 C 4.968324 8.014572 11.034728 4.831137 6.596687 28 C 6.081623 9.987663 13.517786 7.443190 8.781465 29 C 6.286886 9.374884 12.251169 6.001847 7.750627 30 C 6.760763 10.282388 13.442385 7.217974 8.770367 31 C 8.192100 11.674808 14.702789 8.445782 10.007660 32 H 2.776648 2.370477 6.075145 3.303774 4.076695 33 H 3.337922 3.902273 7.420184 2.565761 2.075214 34 H 3.338697 2.313478 6.390842 3.351786 2.059529 35 H 4.386687 4.978515 6.951291 2.528423 5.199197 36 H 4.789372 3.945051 5.471996 3.109150 5.151974 37 H 3.829595 4.646938 7.094319 3.846514 5.928549 38 H 5.213282 4.582861 6.354681 0.972400 2.490745 39 H 6.454320 4.491387 4.493804 2.326747 3.856759 40 H 6.945956 2.570733 2.607769 5.835693 5.079371 41 H 8.348576 5.191265 2.597027 4.752314 5.400493 42 H 5.815951 3.132154 5.825164 4.845576 2.128366 43 H 2.453220 6.811746 11.101071 6.152357 6.676724 44 H 8.044317 6.176465 6.755963 4.637006 3.129602 45 H 4.442048 8.712692 12.664824 7.040965 8.071761 46 H 4.895420 7.379575 10.105414 3.875965 5.879310 47 H 6.783431 10.855018 14.514986 8.490539 9.718265 48 H 7.107696 9.837703 12.361187 6.141190 8.011473 6 7 8 9 10 6 N 0.000000 7 N 5.127516 0.000000 8 N 6.974587 2.255207 0.000000 9 N 7.611387 10.683676 12.751687 0.000000 10 C 3.200746 2.981465 4.423502 10.326551 0.000000 11 C 2.490471 4.472251 5.863577 10.043050 1.558557 12 C 3.542959 2.429482 3.603141 10.337777 1.548944 13 C 4.650410 3.361973 4.201710 11.773993 1.536019 14 C 3.033255 5.406522 6.925699 10.123525 2.553372 15 C 1.296797 4.929695 6.484665 8.868315 2.546306 16 C 5.508262 4.199745 4.379287 12.879341 2.574754 17 C 5.473654 3.651649 4.517694 12.162335 2.547829 18 C 1.379048 6.023130 7.795232 6.865112 4.408484 19 C 6.841123 5.095147 4.850963 14.178274 3.864487 20 C 6.813197 4.640974 4.975624 13.519022 3.842108 21 C 6.042139 2.199896 1.322903 12.284029 3.533347 22 C 2.313749 6.499834 7.978131 7.767718 4.790061 23 C 7.379494 5.254574 5.111349 14.444941 4.328791 24 C 2.457353 6.731580 8.659780 5.389628 5.511433 25 C 6.437518 1.321988 1.355174 11.788163 4.084865 26 C 3.735588 7.966081 9.809832 4.831766 6.814769 27 C 2.838814 6.452331 8.555172 4.833234 5.539415 28 C 4.872914 8.810320 10.734152 3.509116 7.906569 29 C 4.221540 7.463693 9.596523 3.510561 6.832801 30 C 5.068342 8.587465 10.637969 2.595271 7.915580 31 C 6.469703 9.717122 11.783323 1.159827 9.236667 32 H 3.327569 4.962340 5.977449 10.938610 2.141268 33 H 2.953626 2.718889 4.199686 9.349398 2.163695 34 H 3.978878 3.304609 3.917323 10.979124 2.197513 35 H 2.804706 5.331896 7.108646 9.339615 2.827952 36 H 4.066922 5.511162 6.830779 11.085371 2.770619 37 H 3.275110 6.411627 7.883369 10.192936 3.500308 38 H 3.765304 1.996138 4.086645 9.639123 1.934735 39 H 5.243144 3.552155 4.839682 11.457855 2.711172 40 H 7.577120 5.915333 5.373684 15.021293 4.726319 41 H 7.552839 5.227843 5.582056 13.926112 4.710897 42 H 6.366236 3.227668 2.152016 12.879475 3.923542 43 H 3.356132 7.347518 8.724709 7.732914 5.806317 44 H 7.160559 2.101074 2.149841 11.988143 4.924124 45 H 4.091042 8.424252 10.120867 5.633837 7.123527 46 H 2.468027 5.638128 7.807890 5.651741 4.735025 47 H 5.836213 9.791419 11.655528 3.490588 8.895301 48 H 4.853903 7.547533 9.735279 3.492850 7.144994 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532114 3.909993 3.078114 0.000000 15 C 1.507330 2.897078 3.869495 2.494697 0.000000 16 C 3.169946 3.087170 1.393689 3.847576 4.491769 17 C 3.562862 3.641473 1.394819 3.623488 4.909771 18 C 3.672238 4.402774 5.887660 4.292494 2.217508 19 C 4.449368 4.387757 2.448824 4.869622 5.830852 20 C 4.740698 4.801025 2.438337 4.686304 6.165440 21 C 4.828564 2.528758 3.455057 6.032559 5.410085 22 C 3.915560 4.544744 6.179270 4.770782 2.436449 23 C 5.074581 5.075570 2.792874 5.197098 6.527615 24 C 4.939419 5.511977 7.017438 5.350467 3.585204 25 C 5.612335 3.474294 4.081733 6.530770 6.170853 26 C 6.159591 6.691752 8.323207 6.587712 4.722712 27 C 5.221370 5.696046 7.002989 5.436101 4.123585 28 C 7.352500 7.803607 9.419784 7.672026 5.972103 29 C 6.582596 6.965248 8.270777 6.703717 5.508377 30 C 7.535454 7.923754 9.398118 7.723669 6.301570 31 C 8.916110 9.246818 10.699520 9.037519 7.718826 32 H 1.093567 2.823438 2.632579 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180638 2.622264 34 H 2.744913 1.089057 2.864842 4.224336 3.064510 35 H 2.166401 4.186602 3.544985 1.090471 2.752860 36 H 2.171144 4.246146 2.707713 1.092585 3.447078 37 H 2.163945 4.705922 4.019985 1.092507 2.726525 38 H 3.223697 2.422520 2.716314 3.776983 3.753584 39 H 3.747117 3.882960 2.129605 3.621575 4.933987 40 H 5.163913 5.067189 3.424239 5.653265 6.474372 41 H 5.620679 5.709982 3.422457 5.386043 7.020784 42 H 4.985398 2.864713 3.750295 6.271240 5.563170 43 H 4.950675 5.415567 7.178687 5.814341 3.496194 44 H 6.468058 4.457379 4.879944 7.254392 7.021527 45 H 6.339456 6.911431 8.605116 6.862636 4.847039 46 H 4.575696 5.048207 6.140510 4.718272 3.721256 47 H 8.288945 8.730184 10.411783 8.629156 6.866649 48 H 7.048922 7.364364 8.505948 7.056862 6.141196 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627964 6.794395 0.000000 19 C 1.383786 2.782824 7.989660 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503152 4.153048 6.830199 4.224712 4.786088 22 C 6.652379 7.277871 1.367467 8.007319 8.547399 23 C 2.365087 2.384347 8.633150 1.386047 1.385025 24 C 7.896797 7.766727 1.475716 9.250553 9.139634 25 C 4.675771 4.180477 7.306993 5.288282 4.842670 26 C 9.120808 9.131346 2.510309 10.486271 10.498654 27 C 8.067677 7.524270 2.483250 9.374604 8.902701 28 C 10.308926 10.119097 3.780646 11.667211 11.499410 29 C 9.385742 8.689213 3.762905 10.674533 10.056109 30 C 10.429295 9.923384 4.269877 11.754473 11.300963 31 C 11.776651 11.142510 5.705297 13.086859 12.509689 32 H 2.753433 3.844321 4.310442 3.981217 4.814149 33 H 4.137564 4.473236 3.609981 5.461308 5.725486 34 H 2.924513 4.163913 4.685048 4.205070 5.162255 35 H 4.573162 3.832832 4.106379 5.595528 4.991239 36 H 3.389153 2.998900 5.355537 4.175120 3.850428 37 H 4.567142 4.625702 4.322657 5.534451 5.580567 38 H 3.998039 2.878846 4.908511 5.047143 4.192684 39 H 3.350037 1.083006 6.583925 3.865787 2.146102 40 H 2.151686 3.865191 8.644954 1.082420 3.409506 41 H 3.838781 2.163384 8.899946 3.399324 1.083099 42 H 3.403239 4.637647 7.079717 4.051998 5.151402 43 H 7.569209 8.314961 2.211930 8.913801 9.571531 44 H 5.560403 4.719851 8.034845 6.055907 5.273246 45 H 9.259941 9.533223 2.740589 10.625844 10.873238 46 H 7.289247 6.552390 2.671270 8.554101 7.922550 47 H 11.249148 11.154625 4.655520 12.615050 12.532643 48 H 9.710413 8.759428 4.630188 10.945423 10.094117 21 22 23 24 25 21 C 0.000000 22 C 6.879703 0.000000 23 C 4.794280 8.841025 0.000000 24 C 7.831671 2.538568 9.780704 0.000000 25 C 2.090241 7.712173 5.337701 8.008304 0.000000 26 C 8.956310 3.033328 11.088180 1.400292 9.210054 27 C 7.899096 3.763340 9.717088 1.400087 7.713767 28 C 9.984844 4.413438 12.185819 2.421515 10.026699 29 C 9.045060 4.946594 10.946915 2.421522 8.666617 30 C 10.025998 5.209404 12.123479 2.794359 9.781395 31 C 11.256984 6.620917 13.394934 4.229802 10.860551 32 H 4.832053 4.222210 4.842535 5.693605 5.970143 33 H 3.240693 3.837317 6.111861 4.603665 3.883706 34 H 2.645460 4.506816 5.150958 5.941771 4.135716 35 H 6.340963 4.877894 5.741597 4.913147 6.511716 36 H 6.021111 5.792353 4.342334 6.410443 6.494743 37 H 6.910502 4.659014 5.957934 5.393338 7.551700 38 H 3.707484 5.653487 5.091705 5.581001 3.188972 39 H 4.605869 7.257930 3.369882 7.385680 4.197522 40 H 4.711255 8.512571 2.161110 9.970307 6.014894 41 H 5.593969 9.417495 2.143793 9.809661 5.321476 42 H 1.080347 6.925046 4.875385 8.200737 3.149627 43 H 7.618074 1.079845 9.810917 2.943215 8.516106 44 H 3.134324 8.550974 5.900628 8.600384 1.080344 45 H 9.173156 2.746515 11.342640 2.161853 9.651680 46 H 7.210105 4.023732 8.801615 2.145956 6.906258 47 H 10.885096 5.077512 13.182005 3.404453 10.989007 48 H 9.312418 5.884864 11.087680 3.404658 8.695735 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805047 6.145930 8.074119 7.524359 8.389760 33 H 5.744729 4.810707 6.817048 6.048005 6.948008 34 H 7.008017 6.345509 8.214004 7.654705 8.499814 35 H 6.208018 4.753248 7.158079 5.933552 7.041443 36 H 7.668593 6.415676 8.736035 7.653711 8.731083 37 H 6.494412 5.650586 7.607823 6.897215 7.785088 38 H 6.940089 5.166870 7.779497 6.241422 7.477366 39 H 8.778630 6.965440 9.658690 8.037785 9.330836 40 H 11.148103 10.201863 12.377756 11.529010 12.553618 41 H 11.191364 9.445589 12.119495 10.520490 11.815860 42 H 9.257176 8.434504 10.368224 9.638393 10.542313 43 H 2.931360 4.299556 4.260161 5.300618 5.284875 44 H 9.805608 8.155508 10.514846 8.989029 10.142722 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261758 3.316128 0.000000 34 H 9.863770 2.595880 1.778730 0.000000 35 H 8.290713 3.058536 4.274437 4.726637 0.000000 36 H 10.018350 2.494293 4.741462 4.533671 1.776111 37 H 9.103973 2.475913 4.896140 4.856741 1.774528 38 H 8.643495 4.034869 2.566638 3.477957 3.475483 39 H 10.481075 4.297679 4.508464 4.620046 3.511440 40 H 13.912677 4.513629 6.141316 4.679872 6.473343 41 H 12.961112 5.788878 6.573286 6.162819 5.545006 42 H 11.821737 4.754476 3.634857 2.541870 6.739252 43 H 6.625174 5.158061 4.668436 5.281193 5.936033 44 H 11.126474 6.907394 4.773588 5.187332 7.119401 45 H 4.584070 6.830943 6.002420 7.062389 6.641863 46 H 4.598855 5.583467 4.264800 5.810371 3.948662 47 H 2.674809 8.949364 7.732856 9.072807 8.159139 48 H 2.675666 8.055522 6.498062 8.157941 6.177734 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975361 4.812360 0.000000 39 H 3.135347 4.678214 2.401709 0.000000 40 H 4.986894 6.192091 6.023740 4.948128 0.000000 41 H 4.510853 6.278303 4.741079 2.495395 4.297308 42 H 6.247496 7.042245 4.523985 5.261227 4.306538 43 H 6.831429 5.626120 6.641820 8.315984 9.351575 44 H 7.182068 8.308156 3.713301 4.573610 6.813143 45 H 7.950701 6.658873 7.493778 9.290996 11.199993 46 H 5.620692 5.092332 4.207814 5.937780 9.433591 47 H 9.705385 8.495297 8.826156 10.719886 13.288430 48 H 7.922185 7.343336 6.295848 8.002696 11.857134 41 42 43 44 45 41 H 0.000000 42 H 6.049647 0.000000 43 H 10.460684 7.595418 0.000000 44 H 5.553263 4.165320 9.357850 0.000000 45 H 11.635338 9.351923 2.297307 10.328835 0.000000 46 H 8.421692 7.814582 4.764758 7.318336 4.294074 47 H 13.172895 11.221968 4.718014 11.487171 2.455935 48 H 10.455796 9.999523 6.316582 8.894895 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833374 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6009507362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5588118726 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 -0.000000 -0.000001 Rot= 1.000000 0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2901 1143. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000454 -0.000002852 -0.000001841 2 9 0.000000275 -0.000001889 -0.000000442 3 9 -0.000000221 0.000001534 0.000000161 4 8 -0.000000193 0.000001343 0.000000451 5 7 0.000000041 -0.000000721 0.000002859 6 7 -0.000000038 -0.000000273 -0.000001368 7 7 0.000000136 0.000000595 0.000003162 8 7 0.000000146 -0.000000861 0.000004634 9 7 -0.000000109 0.000001704 -0.000000231 10 6 -0.000000024 0.000000172 -0.000000010 11 6 0.000000024 -0.000000370 -0.000001445 12 6 0.000000188 -0.000001193 0.000001181 13 6 -0.000000080 0.000000505 0.000000110 14 6 -0.000000168 0.000000952 -0.000002541 15 6 0.000000167 -0.000000975 -0.000001489 16 6 0.000000077 -0.000000511 -0.000000120 17 6 -0.000000274 0.000001901 0.000000344 18 6 0.000000100 -0.000001235 -0.000001367 19 6 0.000000066 -0.000000208 -0.000000049 20 6 -0.000000274 0.000002297 0.000000365 21 6 0.000000038 -0.000001280 0.000003297 22 6 0.000000317 -0.000002650 -0.000001591 23 6 -0.000000247 0.000001218 0.000000102 24 6 0.000000106 -0.000000595 -0.000001110 25 6 -0.000000046 0.000000447 0.000004428 26 6 0.000000307 -0.000001338 -0.000001392 27 6 -0.000000075 0.000000782 -0.000000701 28 6 0.000000122 -0.000000670 -0.000001381 29 6 0.000000034 0.000001313 -0.000000253 30 6 0.000000049 0.000000638 -0.000000755 31 6 -0.000000684 0.000001045 -0.000000143 32 1 0.000000145 -0.000001137 -0.000001813 33 1 0.000000218 -0.000001189 0.000001303 34 1 0.000000310 -0.000002102 0.000000851 35 1 -0.000000288 0.000001767 -0.000002218 36 1 -0.000000218 0.000001424 -0.000002535 37 1 -0.000000129 0.000000581 -0.000003627 38 1 -0.000000189 0.000001443 0.000001538 39 1 -0.000000385 0.000002733 0.000000571 40 1 0.000000135 -0.000001033 -0.000000310 41 1 -0.000000492 0.000003368 0.000000591 42 1 0.000000447 -0.000002350 0.000002870 43 1 0.000000494 -0.000003546 -0.000001800 44 1 -0.000000128 0.000001281 0.000005267 45 1 0.000000321 -0.000002374 -0.000001951 46 1 -0.000000212 0.000001316 -0.000000308 47 1 0.000000134 -0.000001353 -0.000001474 48 1 -0.000000379 0.000002344 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005267 RMS 0.000001446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000435 RMS 0.000000093 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities 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 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 102 DE= 0.00D+00 DEPred=-3.83D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 Eigenvalues --- 0.00146 0.00294 0.00336 0.00583 0.00619 Eigenvalues --- 0.00938 0.01061 0.01233 0.01496 0.01623 Eigenvalues --- 0.01771 0.01867 0.01971 0.02094 0.02102 Eigenvalues --- 0.02153 0.02163 0.02183 0.02202 0.02208 Eigenvalues --- 0.02215 0.02217 0.02225 0.02251 0.02270 Eigenvalues --- 0.02276 0.02284 0.02316 0.02359 0.02505 Eigenvalues --- 0.02524 0.02766 0.02847 0.03120 0.03920 Eigenvalues --- 0.04962 0.05263 0.05344 0.05587 0.05623 Eigenvalues --- 0.05684 0.05893 0.06321 0.06463 0.06898 Eigenvalues --- 0.07924 0.08242 0.08417 0.09348 0.12385 Eigenvalues --- 0.14308 0.14877 0.15346 0.15942 0.15994 Eigenvalues --- 0.16001 0.16002 0.16005 0.16010 0.16021 Eigenvalues --- 0.16024 0.16084 0.16140 0.16355 0.17076 Eigenvalues --- 0.17821 0.19390 0.20158 0.21959 0.22040 Eigenvalues --- 0.22795 0.23009 0.23294 0.24001 0.24101 Eigenvalues --- 0.24331 0.24677 0.24876 0.25002 0.25107 Eigenvalues --- 0.25450 0.25902 0.26086 0.26590 0.27629 Eigenvalues --- 0.28787 0.29236 0.29817 0.31061 0.32111 Eigenvalues --- 0.32685 0.32816 0.33527 0.34506 0.34549 Eigenvalues --- 0.34635 0.34697 0.34864 0.35103 0.35111 Eigenvalues --- 0.35480 0.35489 0.35494 0.35602 0.35648 Eigenvalues --- 0.35719 0.35822 0.35992 0.36058 0.36222 Eigenvalues --- 0.36467 0.40116 0.42025 0.42240 0.42622 Eigenvalues --- 0.43104 0.43547 0.44550 0.45906 0.46298 Eigenvalues --- 0.46702 0.47088 0.47548 0.47815 0.47905 Eigenvalues --- 0.48216 0.48857 0.49695 0.50297 0.52189 Eigenvalues --- 0.52399 0.53549 0.54916 0.56518 0.61121 Eigenvalues --- 0.64414 0.66443 1.27977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-2.27218226D-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: 0.44929 0.55071 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 -0.00000 0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 -0.00000 0.00000 -0.00000 2.53308 R5 2.65693 0.00000 -0.00000 0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 -0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 -0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 -0.00000 0.00000 2.19176 R16 2.94525 0.00000 -0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 0.00000 -0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 -0.00000 0.00000 -0.00000 2.06302 R23 2.05802 0.00000 -0.00000 0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 0.00000 -0.00000 2.06454 R29 2.61498 0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 0.00000 0.00000 -0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 0.00000 0.00000 -0.00000 0.00000 2.61925 R35 2.04548 0.00000 0.00000 -0.00000 0.00000 2.04548 R36 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 0.00000 0.00000 -0.00000 0.00000 2.04676 R38 2.04156 -0.00000 -0.00000 0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 -0.00000 0.00000 -0.00000 2.04061 R40 2.64617 0.00000 0.00000 -0.00000 0.00000 2.64617 R41 2.64578 0.00000 0.00000 -0.00000 0.00000 2.64578 R42 2.04155 -0.00000 -0.00000 0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 -0.00000 -0.00000 0.00000 -0.00000 2.04917 R45 2.61912 -0.00000 -0.00000 0.00000 -0.00000 2.61912 R46 2.04757 0.00000 -0.00000 0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 -0.00000 0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 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0.00001 0.00001 -0.75326 D7 1.36094 -0.00000 -0.00001 0.00001 0.00001 1.36095 D8 3.03683 -0.00000 -0.00000 -0.00001 -0.00001 3.03682 D9 0.01047 -0.00000 -0.00000 0.00000 0.00000 0.01047 D10 -1.02958 -0.00000 0.00000 -0.00001 -0.00001 -1.02959 D11 1.05564 0.00000 0.00000 -0.00001 -0.00001 1.05563 D12 3.11983 -0.00000 0.00000 -0.00001 -0.00001 3.11982 D13 1.97012 -0.00000 -0.00000 -0.00002 -0.00002 1.97010 D14 -2.22785 0.00000 -0.00000 -0.00002 -0.00002 -2.22788 D15 -0.16365 -0.00000 -0.00000 -0.00002 -0.00002 -0.16368 D16 -0.01670 0.00000 -0.00000 -0.00000 -0.00000 -0.01670 D17 3.13073 0.00000 -0.00000 0.00000 0.00000 3.13073 D18 -3.02823 0.00000 0.00000 0.00001 0.00001 -3.02822 D19 0.11919 0.00000 0.00000 0.00001 0.00001 0.11921 D20 -0.00615 -0.00000 -0.00000 0.00000 0.00000 -0.00615 D21 -3.13959 -0.00000 -0.00000 0.00000 0.00000 -3.13959 D22 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D23 -3.12652 0.00000 -0.00000 -0.00000 -0.00000 -3.12652 D24 -0.00118 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00162 D79 0.00299 0.00000 0.00000 -0.00000 -0.00000 0.00299 D80 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13697 D81 0.00061 -0.00000 -0.00000 0.00000 -0.00000 0.00061 D82 -3.14092 -0.00000 0.00000 0.00000 0.00000 -3.14092 D83 3.13442 0.00000 -0.00000 0.00000 0.00000 3.13442 D84 -0.00711 0.00000 0.00000 -0.00000 0.00000 -0.00711 D85 0.00341 0.00000 0.00000 -0.00000 0.00000 0.00341 D86 -3.12311 -0.00000 -0.00000 -0.00000 -0.00000 -3.12311 D87 3.13051 0.00000 0.00000 0.00000 0.00000 3.13051 D88 0.00399 -0.00000 -0.00000 0.00000 -0.00000 0.00399 D89 -2.92817 -0.00000 -0.00002 -0.00000 -0.00002 -2.92819 D90 0.21512 -0.00000 -0.00002 -0.00000 -0.00002 0.21510 D91 0.22844 -0.00000 -0.00002 -0.00000 -0.00002 0.22841 D92 -2.91146 -0.00000 -0.00002 -0.00000 -0.00003 -2.91148 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D95 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D96 3.14063 -0.00000 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-0.00000 -0.00000 0.00000 -0.00000 -3.13860 D115 3.14063 0.00000 -0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 0.00000 -0.00000 0.00000 -0.00000 0.00087 D117 -0.00146 0.00000 0.00000 -0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 -0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.191655D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758883 -1.708866 2.595363 2 9 0 -3.549902 -0.981874 1.771357 3 9 0 -6.992972 -0.952893 -1.393288 4 8 0 -0.814894 0.231214 -1.270359 5 7 0 -2.111736 2.017691 0.699455 6 7 0 1.553709 -1.055947 0.250848 7 7 0 -1.844009 2.724652 -0.422996 8 7 0 -3.651484 3.571089 0.627021 9 7 0 8.626139 1.001692 -1.667499 10 6 0 -1.512632 -0.224608 -0.138023 11 6 0 -0.879754 -1.584671 0.284819 12 6 0 -1.359982 0.815568 0.999501 13 6 0 -2.998398 -0.432612 -0.467551 14 6 0 -0.817419 -2.562678 -0.892887 15 6 0 0.487350 -1.413734 0.896253 16 6 0 -3.943223 -0.796315 0.490257 17 6 0 -3.470650 -0.255237 -1.767950 18 6 0 2.655986 -0.987360 1.076714 19 6 0 -5.286857 -0.977084 0.213070 20 6 0 -4.810283 -0.426545 -2.099275 21 6 0 -3.195501 2.528509 1.301690 22 6 0 2.413456 -1.305260 2.384416 23 6 0 -5.696578 -0.784500 -1.096956 24 6 0 3.950460 -0.574595 0.500782 25 6 0 -2.794237 3.643732 -0.420046 26 6 0 5.148899 -0.723910 1.209489 27 6 0 3.985180 -0.018251 -0.783555 28 6 0 6.353257 -0.318212 0.657528 29 6 0 5.184399 0.388921 -1.346595 30 6 0 6.374179 0.241640 -0.625181 31 6 0 7.619629 0.661791 -1.202092 32 1 0 -1.533290 -2.001977 1.055944 33 1 0 -0.304798 1.077921 1.097345 34 1 0 -1.724111 0.427681 1.949764 35 1 0 -0.155892 -2.177007 -1.669268 36 1 0 -1.812396 -2.713193 -1.318454 37 1 0 -0.436364 -3.529162 -0.554835 38 1 0 -1.006738 1.179348 -1.369355 39 1 0 -2.756411 0.018063 -2.534808 40 1 0 -5.984389 -1.255960 0.992371 41 1 0 -5.164694 -0.286452 -3.113115 42 1 0 -3.603711 2.118361 2.213990 43 1 0 3.097929 -1.312020 3.219590 44 1 0 -2.863478 4.390520 -1.197643 45 1 0 5.150318 -1.171827 2.197031 46 1 0 3.058073 0.092198 -1.333383 47 1 0 7.277062 -0.438470 1.211760 48 1 0 5.203477 0.821446 -2.340471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446698 0.000000 3 F 8.750548 4.676596 0.000000 4 O 4.602662 4.266601 6.291730 0.000000 5 N 5.071701 3.494952 6.085262 2.958626 0.000000 6 N 2.560235 5.325812 8.703997 3.095341 4.804580 7 N 5.961679 4.632882 6.401377 2.827425 1.353280 8 N 7.155671 4.695668 5.976086 4.775045 2.188404 9 N 9.349484 12.806882 15.743323 9.480742 11.042494 10 C 3.851520 2.893035 5.669234 1.405986 2.467428 11 C 2.835343 3.114939 6.370763 2.391699 3.829715 12 C 3.661848 2.936377 6.370516 2.406420 1.449229 13 C 5.012726 2.370349 4.133316 2.419268 2.855181 14 C 3.921939 4.130811 6.401505 2.819278 5.019023 15 C 1.745798 4.153518 7.836427 3.015941 4.309137 16 C 5.232019 1.352905 3.587928 3.733902 3.364036 17 C 6.248238 3.613997 3.610243 2.745408 3.619521 18 C 2.534929 6.244645 9.960145 4.363563 5.648348 19 C 6.539250 2.333515 2.343459 4.864052 4.391656 20 C 7.395917 4.108375 2.353634 4.133144 4.592312 21 C 5.938526 3.559351 5.814108 4.190500 1.340958 22 C 1.716103 6.003504 10.142786 5.112767 5.861609 23 C 7.494040 3.588090 1.340451 4.989246 4.891877 24 C 3.982463 7.618114 11.112575 5.147317 6.596184 25 C 7.097018 5.173926 6.301233 4.035605 2.088803 26 C 4.707763 8.720744 12.419820 6.529069 7.777746 27 C 4.968326 8.014587 11.034725 4.831141 6.596724 28 C 6.081624 9.987673 13.517784 7.443185 8.781475 29 C 6.286887 9.374899 12.251164 6.001850 7.750665 30 C 6.760764 10.282400 13.442382 7.217973 8.770392 31 C 8.192101 11.674821 14.702784 8.445782 10.007687 32 H 2.776649 2.370474 6.075149 3.303774 4.076692 33 H 3.337912 3.902275 7.420184 2.565761 2.075214 34 H 3.338696 2.313480 6.390844 3.351786 2.059529 35 H 4.386690 4.978508 6.951279 2.528427 5.199199 36 H 4.789375 3.945037 5.471985 3.109157 5.151973 37 H 3.829600 4.646930 7.094313 3.846516 5.928549 38 H 5.213271 4.582863 6.354685 0.972400 2.490746 39 H 6.454319 4.491387 4.493804 2.326747 3.856757 40 H 6.945964 2.570733 2.607768 5.835693 5.079374 41 H 8.348578 5.191265 2.597027 4.752314 5.400492 42 H 5.815956 3.132137 5.825131 4.845566 2.128366 43 H 2.453219 6.811757 11.101077 6.152349 6.676726 44 H 8.044309 6.176468 6.755965 4.637004 3.129602 45 H 4.442047 8.712698 12.664826 7.040957 8.071753 46 H 4.895422 7.379592 10.105410 3.875974 5.879361 47 H 6.783431 10.855026 14.514985 8.490533 9.718268 48 H 7.107697 9.837720 12.361181 6.141197 8.011522 6 7 8 9 10 6 N 0.000000 7 N 5.127522 0.000000 8 N 6.974597 2.255207 0.000000 9 N 7.611386 10.683697 12.751731 0.000000 10 C 3.200748 2.981469 4.423494 10.326557 0.000000 11 C 2.490471 4.472254 5.863570 10.043048 1.558558 12 C 3.542970 2.429482 3.603141 10.337801 1.548945 13 C 4.650411 3.361981 4.201694 11.773995 1.536019 14 C 3.033251 5.406528 6.925687 10.123514 2.553373 15 C 1.296797 4.929695 6.484666 8.868314 2.546306 16 C 5.508265 4.199754 4.379273 12.879347 2.574754 17 C 5.473651 3.651657 4.517672 12.162329 2.547829 18 C 1.379048 6.023132 7.795246 6.865112 4.408486 19 C 6.841125 5.095158 4.850946 14.178277 3.864487 20 C 6.813194 4.640984 4.975598 13.519014 3.842108 21 C 6.042151 2.199896 1.322903 12.284072 3.533338 22 C 2.313749 6.499828 7.978140 7.767720 4.790060 23 C 7.379493 5.254584 5.111327 14.444937 4.328791 24 C 2.457353 6.731587 8.659802 5.389628 5.511437 25 C 6.437524 1.321988 1.355175 11.788194 4.084863 26 C 3.735590 7.966075 9.809843 4.831765 6.814770 27 C 2.838812 6.452361 8.555216 4.833233 5.539425 28 C 4.872915 8.810319 10.734171 3.509115 7.906571 29 C 4.221538 7.463725 9.596572 3.510561 6.832810 30 C 5.068342 8.587481 10.638005 2.595271 7.915585 31 C 6.469702 9.717140 11.783363 1.159827 9.236673 32 H 3.327569 4.962341 5.977440 10.938609 2.141267 33 H 2.953641 2.718884 4.199690 9.349428 2.163696 34 H 3.978891 3.304609 3.917324 10.979151 2.197513 35 H 2.804703 5.331903 7.108636 9.339604 2.827952 36 H 4.066920 5.511171 6.830762 11.085361 2.770619 37 H 3.275104 6.411632 7.883358 10.192920 3.500308 38 H 3.765301 1.996142 4.086639 9.639127 1.934735 39 H 5.243139 3.552161 4.839660 11.457845 2.711172 40 H 7.577122 5.915343 5.373670 15.021299 4.726319 41 H 7.552835 5.227852 5.582028 13.926098 4.710897 42 H 6.366250 3.227668 2.152016 12.879524 3.923530 43 H 3.356132 7.347510 8.724721 7.732917 5.806316 44 H 7.160563 2.101074 2.149842 11.988170 4.924123 45 H 4.091046 8.424233 10.120865 5.633836 7.123525 46 H 2.468023 5.638176 7.807946 5.651741 4.735039 47 H 5.836215 9.791410 11.655540 3.490588 8.895301 48 H 4.853900 7.547580 9.735341 3.492850 7.145007 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532114 3.909994 3.078110 0.000000 15 C 1.507329 2.897081 3.869496 2.494697 0.000000 16 C 3.169945 3.087172 1.393689 3.847568 4.491771 17 C 3.562863 3.641473 1.394819 3.623486 4.909771 18 C 3.672238 4.402784 5.887661 4.292492 2.217508 19 C 4.449367 4.387758 2.448824 4.869613 5.830854 20 C 4.740699 4.801025 2.438337 4.686300 6.165439 21 C 4.828557 2.528758 3.455040 6.032547 5.410088 22 C 3.915560 4.544748 6.179272 4.770783 2.436449 23 C 5.074580 5.075570 2.792875 5.197091 6.527616 24 C 4.939419 5.511993 7.017439 5.350463 3.585204 25 C 5.612333 3.474294 4.081730 6.530767 6.170853 26 C 6.159593 6.691757 8.323207 6.587716 4.722713 27 C 5.221367 5.696077 7.002993 5.436084 4.123584 28 C 7.352501 7.803618 9.419785 7.672027 5.972104 29 C 6.582593 6.965280 8.270781 6.703701 5.508376 30 C 7.535453 7.923776 9.398120 7.723661 6.301570 31 C 8.916109 9.246841 10.699522 9.037510 7.718825 32 H 1.093567 2.823434 2.632581 2.150535 2.110573 33 H 2.842563 1.091703 3.462093 4.180641 2.622266 34 H 2.744912 1.089057 2.864843 4.224335 3.064516 35 H 2.166401 4.186605 3.544979 1.090471 2.752860 36 H 2.171144 4.246145 2.707708 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726524 38 H 3.223697 2.422519 2.716317 3.776986 3.753579 39 H 3.747119 3.882959 2.129605 3.621578 4.933985 40 H 5.163911 5.067191 3.424239 5.653255 6.474375 41 H 5.620680 5.709982 3.422457 5.386040 7.020783 42 H 4.985388 2.864712 3.750271 6.271223 5.563174 43 H 4.950675 5.415570 7.178689 5.814341 3.496193 44 H 6.468057 4.457379 4.879943 7.254392 7.021525 45 H 6.339461 6.911427 8.605115 6.862648 4.847042 46 H 4.575691 5.048249 6.140516 4.718245 3.721253 47 H 8.288947 8.730189 10.411782 8.629161 6.866650 48 H 7.048918 7.364403 8.505953 7.056839 6.141194 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627969 6.794393 0.000000 19 C 1.383786 2.782825 7.989664 0.000000 20 C 2.755757 1.390590 8.133055 2.424285 0.000000 21 C 3.503136 4.153027 6.830216 4.224694 4.786066 22 C 6.652385 7.277870 1.367467 8.007326 8.547399 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896803 7.766724 1.475716 9.250557 9.139630 25 C 4.675771 4.180471 7.306999 5.288282 4.842664 26 C 9.120812 9.131342 2.510310 10.486275 10.498650 27 C 8.067685 7.524266 2.483250 9.374609 8.902696 28 C 10.308931 10.119093 3.780647 11.667215 11.499405 29 C 9.385749 8.689209 3.762905 10.674537 10.056102 30 C 10.429301 9.923379 4.269877 11.754476 11.300956 31 C 11.776657 11.142505 5.705297 13.086862 12.509681 32 H 2.753434 3.844325 4.310442 3.981219 4.814154 33 H 4.137566 4.473236 3.609993 5.461309 5.725486 34 H 2.924515 4.163913 4.685062 4.205072 5.162256 35 H 4.573153 3.832826 4.106377 5.595517 4.991230 36 H 3.389141 2.998899 5.355536 4.175107 3.850425 37 H 4.567135 4.625702 4.322653 5.534443 5.580564 38 H 3.998042 2.878849 4.908505 5.047146 4.192688 39 H 3.350037 1.083006 6.583920 3.865787 2.146102 40 H 2.151686 3.865191 8.644960 1.082420 3.409506 41 H 3.838781 2.163384 8.899942 3.399324 1.083099 42 H 3.403213 4.637620 7.079739 4.051967 5.151370 43 H 7.569216 8.314961 2.211931 8.913808 9.571532 44 H 5.560405 4.719848 8.034847 6.055910 5.273244 45 H 9.259944 9.533220 2.740590 10.625848 10.873236 46 H 7.289256 6.552387 2.671271 8.554106 7.922545 47 H 11.249152 11.154620 4.655520 12.615053 12.532638 48 H 9.710421 8.759423 4.630189 10.945428 10.094109 21 22 23 24 25 21 C 0.000000 22 C 6.879715 0.000000 23 C 4.794258 8.841029 0.000000 24 C 7.831696 2.538569 9.780703 0.000000 25 C 2.090242 7.712172 5.337699 8.008317 0.000000 26 C 8.956324 3.033327 11.088180 1.400292 9.210054 27 C 7.899140 3.763343 9.717087 1.400087 7.713803 28 C 9.984866 4.413438 12.185818 2.421515 10.026705 29 C 9.045108 4.946597 10.946913 2.421522 8.666656 30 C 10.026035 5.209405 12.123477 2.794359 9.781420 31 C 11.257024 6.620919 13.394931 4.229802 10.860579 32 H 4.832043 4.222211 4.842539 5.693606 5.970140 33 H 3.240699 3.837318 6.111862 4.603685 3.883706 34 H 2.645462 4.506824 5.150959 5.941789 4.135717 35 H 6.340954 4.877894 5.741586 4.913142 6.511714 36 H 6.021094 5.792353 4.342325 6.410439 6.494740 37 H 6.910492 4.659014 5.957928 5.393331 7.551698 38 H 3.707479 5.653477 5.091709 5.580998 3.188970 39 H 4.605850 7.257925 3.369882 7.385673 4.197514 40 H 4.711240 8.512580 2.161110 9.970313 6.014896 41 H 5.593945 9.417494 2.143793 9.809654 5.321469 42 H 1.080347 6.925065 4.875352 8.200768 3.149627 43 H 7.618088 1.079845 9.810922 2.943217 8.516106 44 H 3.134324 8.550970 5.900629 8.600393 1.080344 45 H 9.173158 2.746512 11.342642 2.161853 9.651666 46 H 7.210160 4.023736 8.801614 2.145956 6.906310 47 H 10.885111 5.077511 13.182004 3.404453 10.989006 48 H 9.312477 5.884867 11.087677 3.404658 8.695790 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805049 6.145929 8.074121 7.524357 8.389760 33 H 5.744735 4.810747 6.817061 6.048045 6.948035 34 H 7.008027 6.345541 8.214018 7.654737 8.499838 35 H 6.208023 4.753229 7.158081 5.933533 7.041434 36 H 7.668597 6.415661 8.736036 7.653695 8.731075 37 H 6.494416 5.650562 7.607823 6.897191 7.785075 38 H 6.940079 5.166880 7.779490 6.241432 7.477368 39 H 8.778623 6.965433 9.658682 8.037777 9.330827 40 H 11.148109 10.201869 12.377762 11.529017 12.553624 41 H 11.191358 9.445580 12.119487 10.520478 11.815849 42 H 9.257198 8.434551 10.368253 9.638445 10.542356 43 H 2.931358 4.299561 4.260161 5.300623 5.284878 44 H 9.805604 8.155541 10.514847 8.989066 10.142742 45 H 1.084376 3.401791 2.132086 3.872258 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394177 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261786 3.316124 0.000000 34 H 9.863796 2.595875 1.778730 0.000000 35 H 8.290703 3.058536 4.274444 4.726638 0.000000 36 H 10.018341 2.494292 4.741464 4.533667 1.776111 37 H 9.103958 2.475914 4.896143 4.856739 1.774527 38 H 8.643497 4.034869 2.566635 3.477956 3.475487 39 H 10.481065 4.297684 4.508463 4.620046 3.511438 40 H 13.912683 4.513631 6.141317 4.679874 6.473332 41 H 12.961099 5.788884 6.573285 6.162820 5.544997 42 H 11.821784 4.754461 3.634865 2.541871 6.739239 43 H 6.625177 5.158062 4.668436 5.281201 5.936033 44 H 11.126498 6.907392 4.773586 5.187333 7.119400 45 H 4.584069 6.830948 6.002413 7.062389 6.641876 46 H 4.598855 5.583464 4.264855 5.810412 3.948630 47 H 2.674809 8.949366 7.732861 9.072816 8.159145 48 H 2.675666 8.055519 6.498111 8.157980 6.177707 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975368 4.812363 0.000000 39 H 3.135354 4.678217 2.401712 0.000000 40 H 4.986879 6.192081 6.023743 4.948128 0.000000 41 H 4.510852 6.278302 4.741083 2.495395 4.297308 42 H 6.247470 7.042229 4.523978 5.261203 4.306510 43 H 6.831429 5.626120 6.641809 8.315980 9.351586 44 H 7.182068 8.308155 3.713299 4.573604 6.813148 45 H 7.950713 6.658890 7.493763 9.290991 11.199999 46 H 5.620668 5.092295 4.207835 5.937773 9.433598 47 H 9.705390 8.495303 8.826145 10.719878 13.288435 48 H 7.922163 7.343302 6.295866 8.002687 11.857141 41 42 43 44 45 41 H 0.000000 42 H 6.049615 0.000000 43 H 10.460683 7.595441 0.000000 44 H 5.553260 4.165320 9.357846 0.000000 45 H 11.635335 9.351933 2.297298 10.328816 0.000000 46 H 8.421682 7.814638 4.764764 7.318385 4.294074 47 H 13.172887 11.221991 4.718011 11.487163 2.455935 48 H 10.455782 9.999583 6.316589 8.894948 4.956298 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833377 0.0627950 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6008130432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5586741479 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3450 3027. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000339 -0.000002854 -0.000001938 2 9 0.000000254 -0.000001901 -0.000000401 3 9 -0.000000274 0.000001548 0.000000152 4 8 -0.000000162 0.000001370 0.000000489 5 7 0.000000066 -0.000000737 0.000002357 6 7 0.000000072 -0.000000328 -0.000001201 7 7 -0.000000017 0.000000356 0.000003395 8 7 0.000000131 -0.000000542 0.000004514 9 7 -0.000000269 0.000001688 -0.000000159 10 6 -0.000000040 0.000000110 0.000000184 11 6 0.000000047 -0.000000260 -0.000001471 12 6 0.000000192 -0.000001036 0.000001136 13 6 -0.000000095 0.000000539 0.000000064 14 6 -0.000000152 0.000000915 -0.000002546 15 6 0.000000115 -0.000001013 -0.000001462 16 6 0.000000108 -0.000000527 -0.000000084 17 6 -0.000000282 0.000001940 0.000000377 18 6 0.000000197 -0.000001200 -0.000001414 19 6 -0.000000038 -0.000000195 -0.000000198 20 6 -0.000000389 0.000002269 0.000000417 21 6 0.000000370 -0.000001443 0.000003339 22 6 0.000000405 -0.000002599 -0.000001710 23 6 -0.000000039 0.000001228 0.000000158 24 6 0.000000044 -0.000000627 -0.000001153 25 6 -0.000000017 0.000000326 0.000004542 26 6 0.000000155 -0.000001393 -0.000001536 27 6 -0.000000147 0.000000793 -0.000000492 28 6 0.000000072 -0.000000845 -0.000001225 29 6 -0.000000230 0.000001383 -0.000000249 30 6 -0.000000063 0.000000599 -0.000000649 31 6 -0.000000113 0.000001197 -0.000000414 32 1 0.000000168 -0.000001166 -0.000001818 33 1 0.000000162 -0.000001210 0.000001323 34 1 0.000000299 -0.000002124 0.000000827 35 1 -0.000000275 0.000001777 -0.000002218 36 1 -0.000000232 0.000001412 -0.000002536 37 1 -0.000000113 0.000000576 -0.000003645 38 1 -0.000000193 0.000001508 0.000001513 39 1 -0.000000399 0.000002718 0.000000548 40 1 0.000000164 -0.000001032 -0.000000311 41 1 -0.000000480 0.000003380 0.000000611 42 1 0.000000307 -0.000002359 0.000002989 43 1 0.000000500 -0.000003515 -0.000001793 44 1 -0.000000149 0.000001300 0.000005275 45 1 0.000000344 -0.000002475 -0.000001967 46 1 -0.000000195 0.000001400 -0.000000270 47 1 0.000000204 -0.000001429 -0.000001521 48 1 -0.000000353 0.000002478 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005275 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000047 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities 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 18 103 DE= -4.32D-11 DEPred=-4.19D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 Eigenvalues --- 0.00141 0.00287 0.00358 0.00400 0.00603 Eigenvalues --- 0.00894 0.01054 0.01141 0.01491 0.01546 Eigenvalues --- 0.01766 0.01876 0.01959 0.02098 0.02103 Eigenvalues --- 0.02151 0.02162 0.02178 0.02197 0.02210 Eigenvalues --- 0.02212 0.02219 0.02224 0.02251 0.02266 Eigenvalues --- 0.02276 0.02284 0.02316 0.02328 0.02486 Eigenvalues --- 0.02524 0.02768 0.02843 0.03089 0.03920 Eigenvalues --- 0.04962 0.05161 0.05312 0.05509 0.05621 Eigenvalues --- 0.05692 0.05983 0.06367 0.06464 0.07048 Eigenvalues --- 0.07900 0.08266 0.08404 0.09354 0.12365 Eigenvalues --- 0.14423 0.14649 0.15233 0.15940 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16008 0.16019 Eigenvalues --- 0.16047 0.16096 0.16142 0.16301 0.17104 Eigenvalues --- 0.17647 0.19408 0.20713 0.21923 0.21982 Eigenvalues --- 0.22729 0.23087 0.23309 0.24011 0.24088 Eigenvalues --- 0.24266 0.24690 0.24891 0.25009 0.25152 Eigenvalues --- 0.25370 0.25909 0.26068 0.26514 0.27355 Eigenvalues --- 0.28405 0.29350 0.29708 0.31203 0.32132 Eigenvalues --- 0.32761 0.32945 0.33060 0.34509 0.34551 Eigenvalues --- 0.34641 0.34696 0.34867 0.35047 0.35243 Eigenvalues --- 0.35481 0.35487 0.35508 0.35580 0.35653 Eigenvalues --- 0.35717 0.35788 0.36005 0.36066 0.36178 Eigenvalues --- 0.36386 0.40182 0.42035 0.42287 0.42564 Eigenvalues --- 0.43201 0.43553 0.44567 0.45914 0.46069 Eigenvalues --- 0.46730 0.47105 0.47571 0.47849 0.47909 Eigenvalues --- 0.48307 0.48763 0.49662 0.50387 0.52067 Eigenvalues --- 0.52409 0.53545 0.55059 0.56453 0.60714 Eigenvalues --- 0.64459 0.65886 1.28092 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-4.78372412D-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: 0.71422 0.28578 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 0.00000 -0.00000 2.19176 R16 2.94525 0.00000 -0.00000 0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 -0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 0.00000 0.00000 -0.00000 0.00000 2.62783 R31 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 0.00000 0.00000 2.58414 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 -0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 0.00000 0.00000 -0.00000 0.00000 2.04846 R49 2.64407 0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 0.00000 0.00000 -0.00000 0.00000 2.04862 R51 2.71260 0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 -0.00000 0.00000 -0.00000 1.87569 A3 2.09721 -0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 0.00000 -0.00000 0.00000 0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 -0.00000 -0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 -0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 -0.00000 -0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 -0.00000 0.00000 -0.00000 1.94445 A16 1.95992 0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85630 0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 0.00000 -0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 -0.00000 -0.00000 -0.00000 1.87472 A21 1.93250 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A22 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A23 1.87827 0.00000 -0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A25 1.94837 0.00000 -0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 -0.00000 0.00000 0.00000 0.00000 1.90769 A27 2.14558 -0.00000 -0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 0.00000 -0.00000 0.00000 0.00000 2.10632 A29 2.03128 -0.00000 0.00000 0.00000 0.00000 2.03128 A30 1.92431 -0.00000 -0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 -0.00000 -0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 -0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A36 1.98573 -0.00000 0.00000 -0.00000 0.00000 1.98573 A37 2.11377 -0.00000 -0.00000 -0.00000 -0.00000 2.11377 A38 2.18366 0.00000 0.00000 0.00000 0.00000 2.18366 A39 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A40 2.04210 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 A41 2.15878 -0.00000 -0.00000 -0.00000 -0.00000 2.15878 A42 2.13251 0.00000 0.00000 0.00000 0.00000 2.13251 A43 2.05890 0.00000 -0.00000 -0.00000 -0.00000 2.05890 A44 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A45 2.00355 -0.00000 0.00000 -0.00000 0.00000 2.00355 A46 2.07296 0.00000 0.00000 -0.00000 0.00000 2.07296 A47 2.20659 0.00000 -0.00000 0.00000 -0.00000 2.20659 A48 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 A49 2.11199 -0.00000 -0.00000 -0.00000 -0.00000 2.11199 A50 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A51 2.06676 0.00000 -0.00000 -0.00000 -0.00000 2.06676 A52 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A53 2.09606 -0.00000 0.00000 -0.00000 0.00000 2.09606 A54 1.92810 -0.00000 -0.00000 -0.00000 -0.00000 1.92810 A55 2.14125 0.00000 0.00000 0.00000 0.00000 2.14125 A56 2.21383 -0.00000 -0.00000 -0.00000 -0.00000 2.21382 A57 1.92114 -0.00000 -0.00000 -0.00000 -0.00000 1.92114 A58 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A59 2.25062 0.00000 -0.00000 0.00000 -0.00000 2.25062 A60 2.06846 -0.00000 -0.00000 0.00000 -0.00000 2.06846 A61 2.08445 -0.00000 -0.00000 -0.00000 -0.00000 2.08445 A62 2.13027 0.00000 0.00000 0.00000 0.00000 2.13027 A63 2.12162 0.00000 -0.00000 0.00000 -0.00000 2.12162 A64 2.08392 -0.00000 -0.00000 0.00000 0.00000 2.08392 A65 2.07764 -0.00000 0.00000 -0.00000 0.00000 2.07764 A66 2.00330 0.00000 0.00000 0.00000 0.00000 2.00330 A67 2.12355 -0.00000 -0.00000 -0.00000 -0.00000 2.12355 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10725 0.00000 -0.00000 0.00000 -0.00000 2.10725 A70 2.10143 -0.00000 -0.00000 -0.00000 -0.00000 2.10143 A71 2.07443 -0.00000 0.00000 -0.00000 0.00000 2.07443 A72 2.10697 0.00000 -0.00000 -0.00000 -0.00000 2.10697 A73 2.07690 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3.14063 D116 0.00087 -0.00000 0.00000 0.00000 0.00000 0.00087 D117 -0.00146 -0.00000 -0.00000 0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.434049D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758881 -1.708874 2.595361 2 9 0 -3.549900 -0.981870 1.771359 3 9 0 -6.992976 -0.952892 -1.393280 4 8 0 -0.814895 0.231208 -1.270364 5 7 0 -2.111732 2.017690 0.699448 6 7 0 1.553708 -1.055949 0.250847 7 7 0 -1.844009 2.724645 -0.423007 8 7 0 -3.651470 3.571098 0.627021 9 7 0 8.626136 1.001706 -1.667491 10 6 0 -1.512632 -0.224611 -0.138027 11 6 0 -0.879755 -1.584674 0.284817 12 6 0 -1.359979 0.815566 0.999496 13 6 0 -2.998399 -0.432614 -0.467551 14 6 0 -0.817420 -2.562682 -0.892888 15 6 0 0.487348 -1.413738 0.896251 16 6 0 -3.943223 -0.796313 0.490259 17 6 0 -3.470652 -0.255242 -1.767950 18 6 0 2.655984 -0.987363 1.076714 19 6 0 -5.286858 -0.977080 0.213075 20 6 0 -4.810287 -0.426548 -2.099272 21 6 0 -3.195488 2.528517 1.301690 22 6 0 2.413455 -1.305265 2.384415 23 6 0 -5.696580 -0.784500 -1.096950 24 6 0 3.950458 -0.574594 0.500783 25 6 0 -2.794232 3.643731 -0.420053 26 6 0 5.148898 -0.723916 1.209488 27 6 0 3.985177 -0.018241 -0.783550 28 6 0 6.353255 -0.318215 0.657528 29 6 0 5.184396 0.388934 -1.346588 30 6 0 6.374176 0.241646 -0.625177 31 6 0 7.619626 0.661801 -1.202085 32 1 0 -1.533292 -2.001980 1.055942 33 1 0 -0.304794 1.077918 1.097337 34 1 0 -1.724108 0.427682 1.949760 35 1 0 -0.155893 -2.177012 -1.669269 36 1 0 -1.812397 -2.713197 -1.318456 37 1 0 -0.436366 -3.529166 -0.554835 38 1 0 -1.006740 1.179342 -1.369362 39 1 0 -2.756415 0.018055 -2.534810 40 1 0 -5.984389 -1.255954 0.992378 41 1 0 -5.164700 -0.286458 -3.113112 42 1 0 -3.603694 2.118376 2.213996 43 1 0 3.097927 -1.312026 3.219589 44 1 0 -2.863474 4.390517 -1.197652 45 1 0 5.150317 -1.171842 2.197026 46 1 0 3.058069 0.092213 -1.333376 47 1 0 7.277061 -0.438479 1.211758 48 1 0 5.203472 0.821467 -2.340461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446696 0.000000 3 F 8.750546 4.676596 0.000000 4 O 4.602665 4.266601 6.291731 0.000000 5 N 5.071705 3.494951 6.085261 2.958625 0.000000 6 N 2.560235 5.325810 8.703997 3.095341 4.804576 7 N 5.961684 4.632879 6.401372 2.827422 1.353280 8 N 7.155673 4.695673 5.976099 4.775049 2.188404 9 N 9.349483 12.806877 15.743325 9.480741 11.042483 10 C 3.851521 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114940 6.370763 2.391699 3.829715 12 C 3.661851 2.936376 6.370516 2.406419 1.449229 13 C 5.012726 2.370349 4.133316 2.419268 2.855181 14 C 3.921938 4.130814 6.401508 2.819276 5.019023 15 C 1.745798 4.153516 7.836427 3.015943 4.309136 16 C 5.232017 1.352905 3.587928 3.733902 3.364035 17 C 6.248238 3.613997 3.610243 2.745409 3.619522 18 C 2.534929 6.244642 9.960145 4.363564 5.648344 19 C 6.539248 2.333515 2.343459 4.864052 4.391655 20 C 7.395916 4.108375 2.353634 4.133145 4.592313 21 C 5.938527 3.559356 5.814120 4.190503 1.340958 22 C 1.716103 6.003501 10.142785 5.112769 5.861609 23 C 7.494039 3.588090 1.340451 4.989247 4.891876 24 C 3.982463 7.618110 11.112575 5.147317 6.596177 25 C 7.097022 5.173926 6.301235 4.035606 2.088803 26 C 4.707763 8.720741 12.419820 6.529070 7.777744 27 C 4.968325 8.014582 11.034726 4.831139 6.596711 28 C 6.081624 9.987669 13.517785 7.443186 8.781470 29 C 6.286887 9.374893 12.251166 6.001849 7.750651 30 C 6.760764 10.282396 13.442383 7.217973 8.770382 31 C 8.192101 11.674816 14.702786 8.445781 10.007676 32 H 2.776649 2.370475 6.075148 3.303774 4.076694 33 H 3.337917 3.902274 7.420184 2.565761 2.075214 34 H 3.338698 2.313479 6.390843 3.351786 2.059529 35 H 4.386688 4.978511 6.951284 2.528425 5.199198 36 H 4.789374 3.945043 5.471989 3.109155 5.151973 37 H 3.829597 4.646933 7.094315 3.846515 5.928549 38 H 5.213275 4.582863 6.354684 0.972400 2.490745 39 H 6.454320 4.491387 4.493804 2.326748 3.856758 40 H 6.945962 2.570733 2.607769 5.835693 5.079373 41 H 8.348577 5.191265 2.597027 4.752315 5.400493 42 H 5.815955 3.132147 5.825148 4.845571 2.128366 43 H 2.453220 6.811753 11.101075 6.152352 6.676726 44 H 8.044313 6.176467 6.755965 4.637004 3.129602 45 H 4.442047 8.712696 12.664826 7.040960 8.071754 46 H 4.895421 7.379586 10.105411 3.875970 5.879343 47 H 6.783431 10.855023 14.514985 8.490535 9.718265 48 H 7.107697 9.837714 12.361183 6.141194 8.011505 6 7 8 9 10 6 N 0.000000 7 N 5.127519 0.000000 8 N 6.974592 2.255207 0.000000 9 N 7.611386 10.683688 12.751712 0.000000 10 C 3.200747 2.981466 4.423498 10.326554 0.000000 11 C 2.490471 4.472252 5.863574 10.043049 1.558558 12 C 3.542966 2.429482 3.603141 10.337792 1.548945 13 C 4.650411 3.361977 4.201702 11.773994 1.536020 14 C 3.033253 5.406525 6.925693 10.123518 2.553373 15 C 1.296797 4.929695 6.484666 8.868314 2.546306 16 C 5.508264 4.199750 4.379281 12.879345 2.574754 17 C 5.473652 3.651653 4.517683 12.162331 2.547829 18 C 1.379048 6.023131 7.795240 6.865112 4.408485 19 C 6.841124 5.095153 4.850956 14.178276 3.864487 20 C 6.813196 4.640980 4.975611 13.519016 3.842108 21 C 6.042146 2.199896 1.322903 12.284054 3.533342 22 C 2.313749 6.499830 7.978136 7.767719 4.790061 23 C 7.379493 5.254580 5.111339 14.444938 4.328791 24 C 2.457353 6.731584 8.659793 5.389628 5.511435 25 C 6.437521 1.321988 1.355175 11.788180 4.084864 26 C 3.735590 7.966076 9.809836 4.831765 6.814769 27 C 2.838812 6.452350 8.555199 4.833233 5.539421 28 C 4.872915 8.810318 10.734161 3.509115 7.906570 29 C 4.221538 7.463714 9.596553 3.510561 6.832806 30 C 5.068342 8.587475 10.637990 2.595271 7.915583 31 C 6.469702 9.717133 11.783346 1.159827 9.236670 32 H 3.327569 4.962340 5.977445 10.938610 2.141268 33 H 2.953635 2.718886 4.199688 9.349417 2.163695 34 H 3.978886 3.304609 3.917324 10.979141 2.197513 35 H 2.804704 5.331900 7.108641 9.339608 2.827952 36 H 4.066921 5.511166 6.830771 11.085364 2.770619 37 H 3.275106 6.411630 7.883364 10.192926 3.500308 38 H 3.765302 1.996139 4.086642 9.639125 1.934735 39 H 5.243141 3.552158 4.839671 11.457848 2.711172 40 H 7.577121 5.915339 5.373679 15.021297 4.726319 41 H 7.552836 5.227848 5.582042 13.926102 4.710898 42 H 6.366245 3.227668 2.152016 12.879504 3.923536 43 H 3.356132 7.347514 8.724716 7.732916 5.806317 44 H 7.160561 2.101074 2.149841 11.988158 4.924123 45 H 4.091045 8.424238 10.120862 5.633836 7.123525 46 H 2.468024 5.638159 7.807926 5.651741 4.735034 47 H 5.836214 9.791411 11.655532 3.490588 8.895300 48 H 4.853901 7.547563 9.735318 3.492850 7.145002 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532114 3.909993 3.078112 0.000000 15 C 1.507330 2.897080 3.869496 2.494697 0.000000 16 C 3.169945 3.087171 1.393689 3.847571 4.491771 17 C 3.562863 3.641473 1.394819 3.623487 4.909771 18 C 3.672238 4.402780 5.887661 4.292493 2.217508 19 C 4.449368 4.387758 2.448824 4.869616 5.830854 20 C 4.740698 4.801025 2.438337 4.686301 6.165440 21 C 4.828561 2.528758 3.455049 6.032553 5.410087 22 C 3.915560 4.544747 6.179271 4.770782 2.436449 23 C 5.074581 5.075570 2.792874 5.197094 6.527616 24 C 4.939419 5.511987 7.017439 5.350465 3.585204 25 C 5.612334 3.474294 4.081732 6.530768 6.170853 26 C 6.159592 6.691755 8.323207 6.587715 4.722713 27 C 5.221368 5.696066 7.002992 5.436089 4.123584 28 C 7.352501 7.803613 9.419784 7.672027 5.972104 29 C 6.582594 6.965268 8.270779 6.703706 5.508377 30 C 7.535453 7.923768 9.398119 7.723664 6.301570 31 C 8.916109 9.246832 10.699521 9.037513 7.718825 32 H 1.093567 2.823436 2.632580 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180640 2.622265 34 H 2.744913 1.089057 2.864843 4.224336 3.064514 35 H 2.166401 4.186604 3.544981 1.090471 2.752860 36 H 2.171144 4.246145 2.707710 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223697 2.422519 2.716316 3.776985 3.753581 39 H 3.747118 3.882959 2.129605 3.621577 4.933986 40 H 5.163912 5.067190 3.424239 5.653259 6.474374 41 H 5.620680 5.709982 3.422457 5.386041 7.020783 42 H 4.985394 2.864713 3.750283 6.271232 5.563174 43 H 4.950675 5.415569 7.178688 5.814340 3.496193 44 H 6.468057 4.457379 4.879943 7.254391 7.021525 45 H 6.339460 6.911427 8.605116 6.862645 4.847041 46 H 4.575692 5.048235 6.140514 4.718253 3.721254 47 H 8.288947 8.730186 10.411782 8.629160 6.866650 48 H 7.048919 7.364390 8.505951 7.056846 6.141195 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627968 6.794394 0.000000 19 C 1.383786 2.782825 7.989663 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503145 4.153038 6.830209 4.224704 4.786077 22 C 6.652383 7.277870 1.367467 8.007324 8.547400 23 C 2.365087 2.384347 8.633151 1.386047 1.385025 24 C 7.896801 7.766725 1.475716 9.250555 9.139631 25 C 4.675771 4.180474 7.306996 5.288283 4.842668 26 C 9.120811 9.131344 2.510309 10.486273 10.498652 27 C 8.067682 7.524267 2.483250 9.374607 8.902697 28 C 10.308929 10.119094 3.780647 11.667213 11.499407 29 C 9.385747 8.689210 3.762905 10.674535 10.056104 30 C 10.429299 9.923380 4.269877 11.754475 11.300958 31 C 11.776654 11.142506 5.705297 13.086861 12.509683 32 H 2.753434 3.844324 4.310442 3.981218 4.814152 33 H 4.137565 4.473236 3.609989 5.461309 5.725486 34 H 2.924513 4.163913 4.685058 4.205071 5.162255 35 H 4.573156 3.832828 4.106378 5.595521 4.991234 36 H 3.389146 2.998899 5.355536 4.175112 3.850426 37 H 4.567138 4.625702 4.322655 5.534446 5.580565 38 H 3.998041 2.878848 4.908508 5.047145 4.192686 39 H 3.350037 1.083006 6.583922 3.865787 2.146102 40 H 2.151686 3.865191 8.644958 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403227 4.637634 7.079731 4.051984 5.151387 43 H 7.569214 8.314961 2.211930 8.913806 9.571531 44 H 5.560405 4.719849 8.034846 6.055909 5.273245 45 H 9.259943 9.533221 2.740590 10.625847 10.873237 46 H 7.289253 6.552388 2.671271 8.554105 7.922546 47 H 11.249150 11.154622 4.655520 12.615051 12.532640 48 H 9.710418 8.759424 4.630188 10.945426 10.094112 21 22 23 24 25 21 C 0.000000 22 C 6.879711 0.000000 23 C 4.794270 8.841028 0.000000 24 C 7.831686 2.538569 9.780703 0.000000 25 C 2.090241 7.712172 5.337700 8.008311 0.000000 26 C 8.956317 3.033327 11.088180 1.400292 9.210052 27 C 7.899123 3.763342 9.717087 1.400087 7.713790 28 C 9.984855 4.413438 12.185818 2.421515 10.026700 29 C 9.045090 4.946596 10.946913 2.421522 8.666641 30 C 10.026020 5.209405 12.123478 2.794359 9.781409 31 C 11.257007 6.620918 13.394931 4.229802 10.860567 32 H 4.832049 4.222210 4.842538 5.693605 5.970141 33 H 3.240696 3.837318 6.111862 4.603678 3.883706 34 H 2.645461 4.506823 5.150958 5.941783 4.135717 35 H 6.340958 4.877894 5.741590 4.913144 6.511715 36 H 6.021102 5.792353 4.342328 6.410441 6.494741 37 H 6.910497 4.659014 5.957930 5.393334 7.551698 38 H 3.707481 5.653481 5.091707 5.580999 3.188970 39 H 4.605859 7.257927 3.369882 7.385675 4.197517 40 H 4.711249 8.512577 2.161110 9.970311 6.014896 41 H 5.593957 9.417494 2.143793 9.809656 5.321472 42 H 1.080347 6.925058 4.875369 8.200756 3.149627 43 H 7.618083 1.079845 9.810921 2.943216 8.516106 44 H 3.134324 8.550971 5.900629 8.600388 1.080344 45 H 9.173154 2.746513 11.342641 2.161853 9.651669 46 H 7.210141 4.023735 8.801614 2.145956 6.906292 47 H 10.885102 5.077511 13.182005 3.404453 10.989003 48 H 9.312455 5.884866 11.087678 3.404658 8.695770 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805048 6.145929 8.074120 7.524357 8.389760 33 H 5.744732 4.810733 6.817055 6.048031 6.948025 34 H 7.008023 6.345530 8.214013 7.654726 8.499830 35 H 6.208022 4.753235 7.158081 5.933539 7.041437 36 H 7.668596 6.415666 8.736036 7.653700 8.731078 37 H 6.494416 5.650570 7.607824 6.897199 7.785079 38 H 6.940082 5.166877 7.779492 6.241429 7.477367 39 H 8.778625 6.965435 9.658685 8.037780 9.330830 40 H 11.148106 10.201867 12.377760 11.529015 12.553622 41 H 11.191360 9.445583 12.119489 10.520482 11.815853 42 H 9.257187 8.434534 10.368240 9.638425 10.542338 43 H 2.931358 4.299559 4.260161 5.300622 5.284878 44 H 9.805603 8.155528 10.514844 8.989052 10.142733 45 H 1.084376 3.401791 2.132086 3.872258 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261775 3.316125 0.000000 34 H 9.863787 2.595877 1.778730 0.000000 35 H 8.290706 3.058536 4.274442 4.726638 0.000000 36 H 10.018344 2.494292 4.741463 4.533668 1.776111 37 H 9.103963 2.475914 4.896142 4.856740 1.774527 38 H 8.643496 4.034869 2.566637 3.477957 3.475485 39 H 10.481068 4.297682 4.508464 4.620045 3.511438 40 H 13.912680 4.513631 6.141316 4.679873 6.473336 41 H 12.961103 5.788882 6.573286 6.162819 5.545000 42 H 11.821764 4.754469 3.634861 2.541871 6.739246 43 H 6.625176 5.158061 4.668437 5.281200 5.936033 44 H 11.126487 6.907393 4.773587 5.187332 7.119400 45 H 4.584069 6.830947 6.002414 7.062389 6.641873 46 H 4.598855 5.583465 4.264837 5.810399 3.948640 47 H 2.674809 8.949365 7.732858 9.072812 8.159143 48 H 2.675666 8.055520 6.498094 8.157967 6.177716 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975366 4.812362 0.000000 39 H 3.135351 4.678216 2.401711 0.000000 40 H 4.986885 6.192085 6.023742 4.948128 0.000000 41 H 4.510852 6.278302 4.741082 2.495395 4.297308 42 H 6.247483 7.042238 4.523981 5.261215 4.306525 43 H 6.831429 5.626120 6.641814 8.315982 9.351582 44 H 7.182068 8.308155 3.713299 4.573606 6.813147 45 H 7.950710 6.658885 7.493767 9.290993 11.199997 46 H 5.620675 5.092307 4.207828 5.937775 9.433596 47 H 9.705389 8.495302 8.826148 10.719881 13.288433 48 H 7.922170 7.343313 6.295859 8.002690 11.857138 41 42 43 44 45 41 H 0.000000 42 H 6.049631 0.000000 43 H 10.460684 7.595433 0.000000 44 H 5.553262 4.165320 9.357848 0.000000 45 H 11.635336 9.351926 2.297301 10.328820 0.000000 46 H 8.421685 7.814618 4.764763 7.318368 4.294074 47 H 13.172890 11.221979 4.718012 11.487163 2.455935 48 H 10.455787 9.999561 6.316587 8.894928 4.956298 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833375 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6007999941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5586611184 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3047 1939. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1295 818. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.33D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000396 -0.000002784 -0.000001839 2 9 0.000000263 -0.000001904 -0.000000415 3 9 -0.000000234 0.000001543 0.000000160 4 8 -0.000000205 0.000001322 0.000000464 5 7 0.000000113 -0.000000763 0.000002720 6 7 0.000000029 -0.000000316 -0.000001292 7 7 0.000000056 0.000000534 0.000003353 8 7 0.000000065 -0.000000801 0.000004445 9 7 -0.000000311 0.000001647 -0.000000151 10 6 -0.000000030 0.000000146 0.000000077 11 6 0.000000019 -0.000000329 -0.000001476 12 6 0.000000186 -0.000001094 0.000001194 13 6 -0.000000090 0.000000492 0.000000094 14 6 -0.000000166 0.000000946 -0.000002540 15 6 0.000000159 -0.000001001 -0.000001507 16 6 0.000000099 -0.000000511 -0.000000160 17 6 -0.000000246 0.000001922 0.000000399 18 6 0.000000128 -0.000001205 -0.000001379 19 6 0.000000049 -0.000000221 -0.000000108 20 6 -0.000000317 0.000002302 0.000000373 21 6 0.000000212 -0.000001403 0.000003271 22 6 0.000000366 -0.000002649 -0.000001670 23 6 -0.000000195 0.000001204 0.000000158 24 6 0.000000094 -0.000000601 -0.000001135 25 6 -0.000000025 0.000000551 0.000004496 26 6 0.000000187 -0.000001374 -0.000001474 27 6 -0.000000129 0.000000773 -0.000000556 28 6 0.000000081 -0.000000850 -0.000001137 29 6 -0.000000289 0.000001368 -0.000000338 30 6 -0.000000170 0.000000554 -0.000000610 31 6 0.000000056 0.000001278 -0.000000477 32 1 0.000000153 -0.000001145 -0.000001819 33 1 0.000000195 -0.000001204 0.000001310 34 1 0.000000316 -0.000002103 0.000000824 35 1 -0.000000280 0.000001773 -0.000002221 36 1 -0.000000228 0.000001413 -0.000002540 37 1 -0.000000118 0.000000575 -0.000003635 38 1 -0.000000192 0.000001451 0.000001536 39 1 -0.000000388 0.000002756 0.000000553 40 1 0.000000147 -0.000001047 -0.000000320 41 1 -0.000000493 0.000003392 0.000000591 42 1 0.000000364 -0.000002386 0.000002902 43 1 0.000000490 -0.000003532 -0.000001804 44 1 -0.000000126 0.000001295 0.000005288 45 1 0.000000338 -0.000002431 -0.000001972 46 1 -0.000000196 0.000001380 -0.000000278 47 1 0.000000209 -0.000001402 -0.000001508 48 1 -0.000000343 0.000002441 0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005288 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000053 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities 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 18 104 DE= -9.09D-13 DEPred=-7.43D-12 R= 1.22D-01 Trust test= 1.22D-01 RLast= 3.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00160 0.00256 0.00297 0.00521 0.00635 Eigenvalues --- 0.00937 0.01048 0.01223 0.01493 0.01538 Eigenvalues --- 0.01763 0.01862 0.01963 0.02091 0.02102 Eigenvalues --- 0.02153 0.02164 0.02183 0.02196 0.02207 Eigenvalues --- 0.02214 0.02217 0.02223 0.02251 0.02264 Eigenvalues --- 0.02275 0.02284 0.02315 0.02323 0.02502 Eigenvalues --- 0.02532 0.02752 0.02820 0.03067 0.03916 Eigenvalues --- 0.04942 0.05258 0.05346 0.05557 0.05620 Eigenvalues --- 0.05689 0.05933 0.06367 0.06476 0.06822 Eigenvalues --- 0.07915 0.08266 0.08446 0.09345 0.12406 Eigenvalues --- 0.14353 0.14962 0.15329 0.15913 0.15993 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16013 Eigenvalues --- 0.16026 0.16073 0.16139 0.16348 0.17017 Eigenvalues --- 0.17617 0.19604 0.20473 0.21952 0.22086 Eigenvalues --- 0.22757 0.23033 0.23293 0.23930 0.24098 Eigenvalues --- 0.24263 0.24614 0.24876 0.25006 0.25086 Eigenvalues --- 0.25530 0.25909 0.26117 0.26494 0.27599 Eigenvalues --- 0.28940 0.29215 0.29693 0.31239 0.32108 Eigenvalues --- 0.32708 0.33042 0.33615 0.34509 0.34548 Eigenvalues --- 0.34638 0.34702 0.34838 0.35098 0.35312 Eigenvalues --- 0.35480 0.35488 0.35499 0.35581 0.35649 Eigenvalues --- 0.35716 0.35806 0.35995 0.36061 0.36284 Eigenvalues --- 0.36426 0.40286 0.42025 0.42264 0.42594 Eigenvalues --- 0.43198 0.43541 0.44550 0.45877 0.46127 Eigenvalues --- 0.46703 0.47135 0.47514 0.47873 0.47889 Eigenvalues --- 0.48238 0.48741 0.49750 0.50265 0.52010 Eigenvalues --- 0.52394 0.53564 0.55037 0.56493 0.61144 Eigenvalues --- 0.64497 0.66461 1.28024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-6.84093482D-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: 0.61128 0.38872 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 -0.00000 0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 0.00000 2.55662 R4 2.53308 0.00000 -0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 0.00000 -0.00000 2.89528 R20 2.84844 0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 -0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 0.00000 0.00000 2.63369 R25 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 -0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 -0.00000 0.00000 0.00000 2.62783 R31 2.04658 0.00000 0.00000 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0.00116 D114 -3.13860 -0.00000 -0.00000 0.00000 0.00000 -3.13860 D115 3.14063 0.00000 -0.00000 0.00000 0.00000 3.14063 D116 0.00087 0.00000 -0.00000 0.00000 0.00000 0.00087 D117 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 -0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 -0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.576202D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758887 -1.708854 2.595371 2 9 0 -3.549905 -0.981882 1.771356 3 9 0 -6.992968 -0.952900 -1.393297 4 8 0 -0.814891 0.231217 -1.270351 5 7 0 -2.111742 2.017694 0.699456 6 7 0 1.553710 -1.055943 0.250852 7 7 0 -1.844003 2.724658 -0.422990 8 7 0 -3.651500 3.571081 0.627001 9 7 0 8.626141 1.001680 -1.667509 10 6 0 -1.512632 -0.224605 -0.138017 11 6 0 -0.879753 -1.584667 0.284829 12 6 0 -1.359988 0.815571 0.999507 13 6 0 -2.998397 -0.432613 -0.467549 14 6 0 -0.817417 -2.562677 -0.892875 15 6 0 0.487351 -1.413728 0.896260 16 6 0 -3.943223 -0.796320 0.490255 17 6 0 -3.470646 -0.255234 -1.767948 18 6 0 2.655988 -0.987356 1.076716 19 6 0 -5.286856 -0.977092 0.213065 20 6 0 -4.810278 -0.426543 -2.099277 21 6 0 -3.195520 2.528504 1.301675 22 6 0 2.413460 -1.305250 2.384420 23 6 0 -5.696574 -0.784505 -1.096961 24 6 0 3.950462 -0.574593 0.500781 25 6 0 -2.794238 3.643731 -0.420053 26 6 0 5.148905 -0.723933 1.209477 27 6 0 3.985177 -0.018229 -0.783547 28 6 0 6.353263 -0.318238 0.657513 29 6 0 5.184397 0.388940 -1.346589 30 6 0 6.374180 0.241635 -0.625187 31 6 0 7.619630 0.661782 -1.202100 32 1 0 -1.533288 -2.001972 1.055955 33 1 0 -0.304805 1.077926 1.097356 34 1 0 -1.724122 0.427686 1.949769 35 1 0 -0.155892 -2.177007 -1.669258 36 1 0 -1.812395 -2.713194 -1.318441 37 1 0 -0.436361 -3.529159 -0.554821 38 1 0 -1.006733 1.179352 -1.369346 39 1 0 -2.756406 0.018071 -2.534804 40 1 0 -5.984389 -1.255972 0.992363 41 1 0 -5.164688 -0.286448 -3.113117 42 1 0 -3.603740 2.118352 2.213969 43 1 0 3.097935 -1.312007 3.219593 44 1 0 -2.863471 4.390520 -1.197650 45 1 0 5.150326 -1.171868 2.197011 46 1 0 3.058067 0.092238 -1.333366 47 1 0 7.277071 -0.438516 1.211735 48 1 0 5.203471 0.821481 -2.340459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446704 0.000000 3 F 8.750554 4.676596 0.000000 4 O 4.602658 4.266601 6.291731 0.000000 5 N 5.071703 3.494959 6.085261 2.958624 0.000000 6 N 2.560235 5.325814 8.703996 3.095337 4.804584 7 N 5.961675 4.632893 6.401388 2.827426 1.353280 8 N 7.155676 4.695673 5.976071 4.775037 2.188405 9 N 9.349483 12.806889 15.743320 9.480740 11.042506 10 C 3.851519 2.893035 5.669235 1.405986 2.467428 11 C 2.835343 3.114936 6.370764 2.391699 3.829715 12 C 3.661849 2.936379 6.370515 2.406420 1.449229 13 C 5.012729 2.370349 4.133316 2.419268 2.855181 14 C 3.921939 4.130802 6.401502 2.819280 5.019023 15 C 1.745798 4.153519 7.836428 3.015938 4.309138 16 C 5.232023 1.352905 3.587928 3.733902 3.364040 17 C 6.248241 3.613997 3.610243 2.745409 3.619517 18 C 2.534929 6.244650 9.960145 4.363559 5.648354 19 C 6.539256 2.333515 2.343459 4.864052 4.391659 20 C 7.395921 4.108375 2.353634 4.133145 4.592309 21 C 5.938533 3.559354 5.814091 4.190493 1.340958 22 C 1.716103 6.003511 10.142790 5.112762 5.861614 23 C 7.494045 3.588090 1.340451 4.989247 4.891876 24 C 3.982463 7.618120 11.112574 5.147313 6.596192 25 C 7.097017 5.173936 6.301235 4.035600 2.088803 26 C 4.707763 8.720753 12.419820 6.529068 7.777766 27 C 4.968325 8.014588 11.034721 4.831135 6.596719 28 C 6.081624 9.987682 13.517784 7.443184 8.781495 29 C 6.286886 9.374901 12.251160 6.001845 7.750663 30 C 6.760763 10.282406 13.442379 7.217970 8.770402 31 C 8.192100 11.674827 14.702781 8.445780 10.007698 32 H 2.776650 2.370469 6.075153 3.303774 4.076691 33 H 3.337908 3.902276 7.420183 2.565763 2.075213 34 H 3.338703 2.313481 6.390841 3.351786 2.059529 35 H 4.386690 4.978500 6.951273 2.528429 5.199199 36 H 4.789375 3.945025 5.471980 3.109161 5.151972 37 H 3.829600 4.646920 7.094310 3.846518 5.928549 38 H 5.213265 4.582866 6.354689 0.972400 2.490743 39 H 6.454321 4.491387 4.493804 2.326747 3.856750 40 H 6.945971 2.570733 2.607768 5.835693 5.079378 41 H 8.348582 5.191265 2.597027 4.752314 5.400487 42 H 5.815968 3.132133 5.825103 4.845559 2.128366 43 H 2.453220 6.811765 11.101082 6.152345 6.676731 44 H 8.044305 6.176479 6.755972 4.637000 3.129602 45 H 4.442048 8.712709 12.664827 7.040957 8.071779 46 H 4.895420 7.379589 10.105405 3.875964 5.879343 47 H 6.783431 10.855037 14.514985 8.490533 9.718293 48 H 7.107696 9.837719 12.361175 6.141191 8.011513 6 7 8 9 10 6 N 0.000000 7 N 5.127520 0.000000 8 N 6.974600 2.255207 0.000000 9 N 7.611386 10.683697 12.751747 0.000000 10 C 3.200749 2.981471 4.423488 10.326560 0.000000 11 C 2.490471 4.472255 5.863566 10.043049 1.558558 12 C 3.542977 2.429482 3.603140 10.337813 1.548945 13 C 4.650411 3.361989 4.201684 11.773996 1.536020 14 C 3.033250 5.406531 6.925679 10.123512 2.553373 15 C 1.296797 4.929693 6.484667 8.868314 2.546306 16 C 5.508265 4.199765 4.379269 12.879350 2.574754 17 C 5.473650 3.651662 4.517652 12.162325 2.547829 18 C 1.379048 6.023129 7.795254 6.865112 4.408487 19 C 6.841125 5.095170 4.850939 14.178278 3.864487 20 C 6.813193 4.640991 4.975577 13.519009 3.842108 21 C 6.042158 2.199896 1.322903 12.284091 3.533332 22 C 2.313749 6.499823 7.978149 7.767719 4.790061 23 C 7.379492 5.254595 5.111312 14.444935 4.328791 24 C 2.457353 6.731585 8.659813 5.389628 5.511438 25 C 6.437523 1.321988 1.355175 11.788199 4.084861 26 C 3.735588 7.966084 9.809870 4.831766 6.814774 27 C 2.838814 6.452346 8.555211 4.833233 5.539423 28 C 4.872914 8.810327 10.734198 3.509115 7.906575 29 C 4.221540 7.463713 9.596569 3.510561 6.832809 30 C 5.068342 8.587481 10.638019 2.595271 7.915587 31 C 6.469702 9.717141 11.783378 1.159827 9.236675 32 H 3.327569 4.962343 5.977436 10.938609 2.141267 33 H 2.953649 2.718880 4.199693 9.349443 2.163696 34 H 3.978901 3.304609 3.917325 10.979167 2.197513 35 H 2.804701 5.331906 7.108628 9.339601 2.827952 36 H 4.066918 5.511176 6.830751 11.085358 2.770619 37 H 3.275101 6.411635 7.883351 10.192915 3.500308 38 H 3.765296 1.996141 4.086632 9.639125 1.934735 39 H 5.243137 3.552161 4.839637 11.457838 2.711172 40 H 7.577123 5.915356 5.373668 15.021302 4.726319 41 H 7.552833 5.227857 5.582003 13.926091 4.710898 42 H 6.366260 3.227668 2.152016 12.879550 3.923522 43 H 3.356132 7.347505 8.724732 7.732915 5.806317 44 H 7.160559 2.101074 2.149842 11.988169 4.924122 45 H 4.091042 8.424249 10.120901 5.633837 7.123530 46 H 2.468027 5.638148 7.807924 5.651741 4.735033 47 H 5.836213 9.791425 11.655576 3.490588 8.895306 48 H 4.853903 7.547559 9.735328 3.492850 7.145004 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532114 3.909994 3.078108 0.000000 15 C 1.507329 2.897084 3.869496 2.494696 0.000000 16 C 3.169943 3.087172 1.393689 3.847561 4.491772 17 C 3.562866 3.641471 1.394819 3.623488 4.909771 18 C 3.672238 4.402791 5.887662 4.292490 2.217508 19 C 4.449366 4.387758 2.448824 4.869606 5.830856 20 C 4.740701 4.801022 2.438337 4.686301 6.165440 21 C 4.828553 2.528758 3.455028 6.032540 5.410091 22 C 3.915560 4.544753 6.179274 4.770782 2.436449 23 C 5.074581 5.075569 2.792875 5.197088 6.527617 24 C 4.939419 5.512002 7.017440 5.350460 3.585204 25 C 5.612331 3.474293 4.081730 6.530764 6.170851 26 C 6.159590 6.691775 8.323209 6.587706 4.722712 27 C 5.221369 5.696078 7.002991 5.436091 4.123585 28 C 7.352499 7.803635 9.419787 7.672018 5.972103 29 C 6.582595 6.965283 8.270778 6.703706 5.508377 30 C 7.535453 7.923787 9.398120 7.723658 6.301570 31 C 8.916109 9.246852 10.699522 9.037507 7.718825 32 H 1.093566 2.823432 2.632584 2.150535 2.110573 33 H 2.842563 1.091703 3.462093 4.180643 2.622268 34 H 2.744913 1.089057 2.864842 4.224335 3.064522 35 H 2.166401 4.186607 3.544975 1.090471 2.752860 36 H 2.171144 4.246144 2.707705 1.092585 3.447078 37 H 2.163945 4.705922 4.019980 1.092507 2.726524 38 H 3.223696 2.422518 2.716320 3.776989 3.753574 39 H 3.747122 3.882956 2.129605 3.621584 4.933985 40 H 5.163909 5.067191 3.424239 5.653247 6.474376 41 H 5.620683 5.709980 3.422457 5.386043 7.020784 42 H 4.985383 2.864712 3.750253 6.271212 5.563180 43 H 4.950675 5.415575 7.178692 5.814340 3.496194 44 H 6.468055 4.457378 4.879945 7.254390 7.021521 45 H 6.339456 6.911449 8.605119 6.862631 4.847039 46 H 4.575696 5.048240 6.140510 4.718261 3.721256 47 H 8.288944 8.730211 10.411786 8.629148 6.866649 48 H 7.048921 7.364401 8.505950 7.056849 6.141196 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627972 6.794392 0.000000 19 C 1.383786 2.782825 7.989666 0.000000 20 C 2.755757 1.390590 8.133055 2.424285 0.000000 21 C 3.503129 4.153008 6.830228 4.224684 4.786045 22 C 6.652390 7.277871 1.367467 8.007331 8.547401 23 C 2.365087 2.384347 8.633152 1.386048 1.385025 24 C 7.896805 7.766721 1.475716 9.250558 9.139628 25 C 4.675777 4.180464 7.307000 5.288288 4.842659 26 C 9.120817 9.131341 2.510309 10.486278 10.498649 27 C 8.067684 7.524262 2.483250 9.374607 8.902691 28 C 10.308935 10.119091 3.780647 11.667218 11.499403 29 C 9.385749 8.689204 3.762905 10.674535 10.056097 30 C 10.429303 9.923376 4.269877 11.754477 11.300952 31 C 11.776659 11.142501 5.705296 13.086863 12.509676 32 H 2.753434 3.844330 4.310442 3.981220 4.814159 33 H 4.137566 4.473235 3.610001 5.461309 5.725485 34 H 2.924514 4.163910 4.685075 4.205070 5.162252 35 H 4.573146 3.832824 4.106375 5.595510 4.991227 36 H 3.389131 2.998903 5.355534 4.175097 3.850426 37 H 4.567129 4.625705 4.322650 5.534437 5.580566 38 H 3.998046 2.878852 4.908499 5.047150 4.192691 39 H 3.350037 1.083006 6.583918 3.865787 2.146102 40 H 2.151686 3.865191 8.644963 1.082420 3.409506 41 H 3.838781 2.163384 8.899941 3.399324 1.083099 42 H 3.403197 4.637595 7.079757 4.051946 5.151342 43 H 7.569222 8.314962 2.211930 8.913815 9.571534 44 H 5.560414 4.719844 8.034844 6.055920 5.273243 45 H 9.259951 9.533220 2.740589 10.625853 10.873236 46 H 7.289252 6.552381 2.671270 8.554102 7.922539 47 H 11.249158 11.154619 4.655520 12.615058 12.532636 48 H 9.710419 8.759417 4.630188 10.945424 10.094103 21 22 23 24 25 21 C 0.000000 22 C 6.879728 0.000000 23 C 4.794242 8.841032 0.000000 24 C 7.831711 2.538568 9.780703 0.000000 25 C 2.090241 7.712173 5.337700 8.008319 0.000000 26 C 8.956354 3.033328 11.088180 1.400292 9.210069 27 C 7.899140 3.763340 9.717084 1.400087 7.713790 28 C 9.984895 4.413438 12.185818 2.421515 10.026720 29 C 9.045111 4.946595 10.946909 2.421522 8.666646 30 C 10.026052 5.209404 12.123475 2.794359 9.781423 31 C 11.257043 6.620918 13.394928 4.229802 10.860583 32 H 4.832039 4.222211 4.842543 5.693605 5.970139 33 H 3.240702 3.837320 6.111861 4.603696 3.883705 34 H 2.645463 4.506836 5.150956 5.941804 4.135717 35 H 6.340947 4.877893 5.741580 4.913140 6.511711 36 H 6.021082 5.792352 4.342320 6.410437 6.494737 37 H 6.910485 4.659012 5.957926 5.393327 7.551695 38 H 3.707472 5.653470 5.091713 5.580993 3.188965 39 H 4.605829 7.257924 3.369882 7.385669 4.197501 40 H 4.711234 8.512587 2.161110 9.970316 6.014905 41 H 5.593922 9.417495 2.143793 9.809650 5.321460 42 H 1.080347 6.925085 4.875325 8.200789 3.149627 43 H 7.618104 1.079845 9.810927 2.943216 8.516106 44 H 3.134324 8.550967 5.900635 8.600390 1.080344 45 H 9.173196 2.746516 11.342643 2.161853 9.651690 46 H 7.210144 4.023732 8.801609 2.145956 6.906281 47 H 10.885149 5.077512 13.182006 3.404453 10.989029 48 H 9.312470 5.884864 11.087671 3.404658 8.695769 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805047 6.145931 8.074119 7.524359 8.389760 33 H 5.744756 4.810749 6.817082 6.048050 6.948049 34 H 7.008050 6.345546 8.214041 7.654745 8.499854 35 H 6.208012 4.753237 7.158071 5.933539 7.041431 36 H 7.668587 6.415668 8.736027 7.653700 8.731073 37 H 6.494401 5.650571 7.607809 6.897197 7.785070 38 H 6.940079 5.166868 7.779490 6.241423 7.477364 39 H 8.778619 6.965427 9.658678 8.037770 9.330822 40 H 11.148114 10.201869 12.377767 11.529017 12.553627 41 H 11.191354 9.445574 12.119482 10.520471 11.815843 42 H 9.257234 8.434557 10.368290 9.638454 10.542380 43 H 2.931361 4.299556 4.260162 5.300619 5.284876 44 H 9.805614 8.155522 10.514857 8.989049 10.142740 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394177 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261801 3.316120 0.000000 34 H 9.863812 2.595873 1.778730 0.000000 35 H 8.290700 3.058536 4.274449 4.726640 0.000000 36 H 10.018338 2.494292 4.741465 4.533664 1.776111 37 H 9.103953 2.475914 4.896144 4.856739 1.774527 38 H 8.643494 4.034869 2.566634 3.477956 3.475489 39 H 10.481059 4.297690 4.508462 4.620043 3.511440 40 H 13.912685 4.513631 6.141317 4.679873 6.473323 41 H 12.961092 5.788890 6.573284 6.162816 5.544996 42 H 11.821809 4.754454 3.634870 2.541873 6.739230 43 H 6.625175 5.158062 4.668437 5.281214 5.936032 44 H 11.126497 6.907393 4.773584 5.187333 7.119397 45 H 4.584070 6.830943 6.002439 7.062418 6.641859 46 H 4.598855 5.583468 4.264845 5.810408 3.948650 47 H 2.674809 8.949363 7.732887 9.072843 8.159131 48 H 2.675666 8.055522 6.498111 8.157982 6.177719 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975374 4.812364 0.000000 39 H 3.135364 4.678224 2.401712 0.000000 40 H 4.986867 6.192073 6.023748 4.948128 0.000000 41 H 4.510856 6.278306 4.741086 2.495395 4.297308 42 H 6.247453 7.042220 4.523971 5.261179 4.306492 43 H 6.831429 5.626119 6.641801 8.315979 9.351594 44 H 7.182068 8.308153 3.713295 4.573593 6.813161 45 H 7.950697 6.658865 7.493765 9.290988 11.200007 46 H 5.620683 5.092316 4.207816 5.937766 9.433595 47 H 9.705378 8.495283 8.826148 10.719874 13.288443 48 H 7.922173 7.343316 6.295853 8.002680 11.857138 41 42 43 44 45 41 H 0.000000 42 H 6.049584 0.000000 43 H 10.460685 7.595465 0.000000 44 H 5.553255 4.165320 9.357842 0.000000 45 H 11.635332 9.351979 2.297308 10.328835 0.000000 46 H 8.421676 7.814628 4.764759 7.318351 4.294074 47 H 13.172883 11.222037 4.718014 11.487181 2.455935 48 H 10.455774 9.999583 6.316583 8.894920 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833378 0.0627950 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6008136284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5586747111 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 -0.000000 -0.000001 Rot= 1.000000 0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2365 2124. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2552 210. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000346 -0.000002874 -0.000001931 2 9 0.000000259 -0.000001895 -0.000000334 3 9 -0.000000247 0.000001561 0.000000168 4 8 -0.000000221 0.000001369 0.000000527 5 7 -0.000000016 -0.000000673 0.000002356 6 7 -0.000000047 -0.000000328 -0.000001165 7 7 -0.000000232 0.000000294 0.000003151 8 7 0.000000334 -0.000000547 0.000004664 9 7 -0.000000251 0.000001716 -0.000000160 10 6 0.000000052 0.000000056 0.000000119 11 6 0.000000037 -0.000000214 -0.000001516 12 6 0.000000250 -0.000001149 0.000001173 13 6 -0.000000061 0.000000560 0.000000055 14 6 -0.000000155 0.000000934 -0.000002545 15 6 0.000000197 -0.000000987 -0.000001524 16 6 0.000000125 -0.000000516 -0.000000078 17 6 -0.000000298 0.000001930 0.000000345 18 6 0.000000191 -0.000001168 -0.000001395 19 6 -0.000000134 -0.000000170 -0.000000257 20 6 -0.000000362 0.000002245 0.000000434 21 6 0.000000297 -0.000001362 0.000003504 22 6 0.000000395 -0.000002650 -0.000001679 23 6 -0.000000057 0.000001228 0.000000163 24 6 0.000000088 -0.000000651 -0.000001156 25 6 0.000000072 0.000000314 0.000004449 26 6 0.000000197 -0.000001339 -0.000001559 27 6 -0.000000117 0.000000767 -0.000000536 28 6 0.000000029 -0.000000687 -0.000001442 29 6 0.000000026 0.000001310 -0.000000139 30 6 0.000000027 0.000000645 -0.000000693 31 6 -0.000000400 0.000001081 -0.000000275 32 1 0.000000152 -0.000001185 -0.000001795 33 1 0.000000192 -0.000001187 0.000001323 34 1 0.000000282 -0.000002121 0.000000833 35 1 -0.000000281 0.000001780 -0.000002204 36 1 -0.000000245 0.000001402 -0.000002551 37 1 -0.000000104 0.000000571 -0.000003657 38 1 -0.000000193 0.000001493 0.000001523 39 1 -0.000000396 0.000002697 0.000000540 40 1 0.000000174 -0.000001018 -0.000000310 41 1 -0.000000470 0.000003372 0.000000623 42 1 0.000000340 -0.000002343 0.000002987 43 1 0.000000505 -0.000003517 -0.000001789 44 1 -0.000000172 0.000001304 0.000005267 45 1 0.000000323 -0.000002442 -0.000001909 46 1 -0.000000234 0.000001345 -0.000000299 47 1 0.000000167 -0.000001376 -0.000001495 48 1 -0.000000364 0.000002420 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005267 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000102 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities 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 18 105 DE= 7.28D-12 DEPred=-1.58D-11 R=-4.62D-01 Trust test=-4.62D-01 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00171 0.00290 0.00348 0.00461 0.00660 Eigenvalues --- 0.00906 0.01049 0.01172 0.01501 0.01558 Eigenvalues --- 0.01776 0.01879 0.01990 0.02096 0.02102 Eigenvalues --- 0.02150 0.02159 0.02176 0.02199 0.02210 Eigenvalues --- 0.02213 0.02220 0.02231 0.02250 0.02268 Eigenvalues --- 0.02274 0.02284 0.02315 0.02334 0.02490 Eigenvalues --- 0.02521 0.02776 0.02957 0.03029 0.03931 Eigenvalues --- 0.04983 0.05135 0.05328 0.05523 0.05620 Eigenvalues --- 0.05690 0.05933 0.06339 0.06463 0.07101 Eigenvalues --- 0.07896 0.08255 0.08409 0.09342 0.12376 Eigenvalues --- 0.14352 0.14695 0.15277 0.15931 0.15999 Eigenvalues --- 0.16002 0.16003 0.16005 0.16008 0.16023 Eigenvalues --- 0.16048 0.16081 0.16150 0.16363 0.17127 Eigenvalues --- 0.17794 0.19246 0.20139 0.21954 0.21978 Eigenvalues --- 0.22761 0.23019 0.23286 0.24040 0.24117 Eigenvalues --- 0.24286 0.24663 0.24875 0.25004 0.25101 Eigenvalues --- 0.25685 0.25902 0.26047 0.26623 0.27441 Eigenvalues --- 0.28485 0.29259 0.29766 0.31244 0.32148 Eigenvalues --- 0.32864 0.33079 0.33366 0.34509 0.34544 Eigenvalues --- 0.34651 0.34678 0.34859 0.35066 0.35165 Eigenvalues --- 0.35484 0.35488 0.35522 0.35603 0.35665 Eigenvalues --- 0.35729 0.35848 0.36000 0.36079 0.36243 Eigenvalues --- 0.36363 0.40130 0.42030 0.42229 0.42591 Eigenvalues --- 0.43254 0.43542 0.44583 0.45951 0.46484 Eigenvalues --- 0.46757 0.47114 0.47594 0.47809 0.47884 Eigenvalues --- 0.48178 0.49147 0.49851 0.50584 0.52114 Eigenvalues --- 0.52435 0.53467 0.54986 0.56374 0.60717 Eigenvalues --- 0.64366 0.66042 1.28031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.16492560D-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= 1.70859082D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 -0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 -0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 0.00000 0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71259 A1 1.56136 0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 0.00000 0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 -0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 -0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 -0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 -0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92178 A15 1.94445 0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 -0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85630 0.00000 0.00000 -0.00000 -0.00000 1.85629 A18 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 -0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87472 -0.00000 0.00000 -0.00000 -0.00000 1.87472 A21 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A23 1.87827 -0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 -0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 -0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A36 1.98573 0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 -0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18366 0.00000 0.00000 -0.00000 -0.00000 2.18366 A39 2.08228 0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13251 0.00000 0.00000 0.00000 0.00000 2.13251 A43 2.05890 -0.00000 0.00000 0.00000 0.00000 2.05890 A44 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A45 2.00355 -0.00000 0.00000 -0.00000 -0.00000 2.00355 A46 2.07296 0.00000 0.00000 0.00000 0.00000 2.07296 A47 2.20659 -0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04676 0.00000 0.00000 0.00000 0.00000 2.04677 A49 2.11199 -0.00000 0.00000 0.00000 0.00000 2.11199 A50 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12442 A51 2.06676 0.00000 0.00000 0.00000 0.00000 2.06676 A52 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A53 2.09606 -0.00000 0.00000 0.00000 0.00000 2.09606 A54 1.92810 -0.00000 0.00000 -0.00000 -0.00000 1.92810 A55 2.14125 0.00000 0.00000 -0.00000 -0.00000 2.14124 A56 2.21383 0.00000 0.00000 0.00000 0.00000 2.21383 A57 1.92114 -0.00000 0.00000 0.00000 0.00000 1.92114 A58 2.11133 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09460 A78 2.08907 0.00000 0.00000 -0.00000 -0.00000 2.08907 A79 2.10003 -0.00000 0.00000 0.00000 0.00000 2.10004 A80 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A81 2.09658 -0.00000 0.00000 0.00000 0.00000 2.09658 A82 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A83 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.14068 0.00000 0.00000 0.00001 0.00001 3.14069 D3 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D4 3.12242 -0.00000 0.00000 0.00000 0.00000 3.12242 D5 -2.83878 0.00000 0.00000 -0.00003 -0.00003 -2.83881 D6 -0.75326 -0.00000 0.00000 -0.00003 -0.00003 -0.75329 D7 1.36095 -0.00000 0.00000 -0.00003 -0.00003 1.36092 D8 3.03682 0.00000 0.00000 0.00001 0.00001 3.03683 D9 0.01048 0.00000 0.00000 -0.00000 -0.00000 0.01047 D10 -1.02960 0.00000 0.00000 0.00003 0.00003 -1.02957 D11 1.05562 0.00000 0.00000 0.00002 0.00002 1.05564 D12 3.11982 0.00000 0.00000 0.00002 0.00002 3.11984 D13 1.97008 0.00000 0.00000 0.00004 0.00004 1.97012 D14 -2.22789 0.00000 0.00000 0.00004 0.00004 -2.22785 D15 -0.16369 0.00000 0.00000 0.00004 0.00004 -0.16365 D16 -0.01670 -0.00000 0.00000 0.00000 0.00000 -0.01670 D17 3.13073 0.00000 0.00000 -0.00000 -0.00000 3.13073 D18 -3.02821 -0.00000 0.00000 -0.00001 -0.00001 -3.02823 D19 0.11921 -0.00000 0.00000 -0.00002 -0.00002 0.11920 D20 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D21 -3.13959 -0.00000 0.00000 -0.00001 -0.00001 -3.13960 D22 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D23 -3.12652 0.00000 0.00000 0.00000 0.00000 -3.12652 D24 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00117 D25 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D26 0.01477 0.00000 0.00000 0.00000 0.00000 0.01477 D27 -3.13296 -0.00000 0.00000 0.00000 0.00000 -3.13295 D28 -0.00840 -0.00000 0.00000 -0.00000 -0.00000 -0.00841 D29 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13876 D30 -0.91473 0.00000 0.00000 0.00001 0.00001 -0.91472 D31 1.25521 0.00000 0.00000 0.00001 0.00001 1.25523 D32 -2.98206 -0.00000 0.00000 0.00001 0.00001 -2.98205 D33 -2.98532 0.00000 0.00000 0.00002 0.00002 -2.98531 D34 -0.81538 0.00000 0.00000 0.00002 0.00002 -0.81536 D35 1.23053 0.00000 0.00000 0.00001 0.00001 1.23055 D36 1.18116 0.00000 0.00000 0.00001 0.00001 1.18117 D37 -2.93208 0.00000 0.00000 0.00001 0.00001 -2.93207 D38 -0.88617 0.00000 0.00000 0.00001 0.00001 -0.88616 D39 1.23296 -0.00000 0.00000 0.00001 0.00001 1.23297 D40 -0.85107 0.00000 0.00000 0.00001 0.00001 -0.85106 D41 -2.95795 0.00000 0.00000 0.00001 0.00001 -2.95794 D42 -2.99575 -0.00000 0.00000 0.00001 0.00001 -2.99574 D43 1.20340 -0.00000 0.00000 0.00001 0.00001 1.20341 D44 -0.90348 -0.00000 0.00000 0.00001 0.00001 -0.90347 D45 -0.88602 0.00000 0.00000 0.00001 0.00001 -0.88601 D46 -2.97005 0.00000 0.00000 0.00001 0.00001 -2.97004 D47 1.20625 0.00000 0.00000 0.00001 0.00001 1.20626 D48 -3.06602 0.00000 0.00000 0.00001 0.00001 -3.06600 D49 0.07039 0.00000 0.00000 0.00002 0.00002 0.07040 D50 1.15480 0.00000 0.00000 0.00001 0.00001 1.15481 D51 -1.99199 0.00000 0.00000 0.00002 0.00002 -1.99197 D52 -0.96380 0.00000 0.00000 0.00001 0.00001 -0.96378 D53 2.17260 0.00000 0.00000 0.00002 0.00002 2.17262 D54 1.11837 -0.00000 0.00000 0.00000 0.00000 1.11837 D55 -0.98362 -0.00000 0.00000 0.00000 0.00000 -0.98361 D56 -3.07213 -0.00000 0.00000 0.00000 0.00000 -3.07212 D57 -1.07085 0.00000 0.00000 0.00000 0.00000 -1.07085 D58 3.11035 0.00000 0.00000 0.00000 0.00000 3.11036 D59 1.02184 0.00000 0.00000 0.00000 0.00000 1.02185 D60 -3.12354 0.00000 0.00000 0.00000 0.00000 -3.12354 D61 1.05766 0.00000 0.00000 0.00000 0.00000 1.05766 D62 -1.03085 0.00000 0.00000 0.00000 0.00000 -1.03085 D63 1.93032 -0.00000 0.00000 0.00000 0.00000 1.93032 D64 -1.21998 0.00000 0.00000 0.00001 0.00001 -1.21997 D65 -2.17245 -0.00000 0.00000 0.00001 0.00001 -2.17245 D66 0.96043 0.00000 0.00000 0.00001 0.00001 0.96044 D67 -0.10457 0.00000 0.00000 0.00001 0.00001 -0.10457 D68 3.02831 0.00000 0.00000 0.00001 0.00001 3.02832 D69 -0.00322 -0.00000 0.00000 0.00000 0.00000 -0.00322 D70 3.13198 -0.00000 0.00000 0.00000 0.00000 3.13198 D71 -3.13983 0.00000 0.00000 -0.00000 -0.00000 -3.13984 D72 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D73 -3.13400 0.00000 0.00000 -0.00000 -0.00000 -3.13400 D74 0.01524 0.00000 0.00000 -0.00000 -0.00000 0.01524 D75 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13122 0.00000 0.00000 0.00000 0.00000 -3.13122 D77 3.13833 -0.00000 0.00000 0.00000 0.00000 3.13834 D78 -0.00162 -0.00000 0.00000 0.00000 0.00000 -0.00162 D79 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D80 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13696 D81 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00060 D82 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D83 3.13442 0.00000 0.00000 0.00000 0.00000 3.13442 D84 -0.00711 -0.00000 0.00000 0.00000 0.00000 -0.00711 D85 0.00341 -0.00000 0.00000 0.00000 0.00000 0.00341 D86 -3.12311 0.00000 0.00000 -0.00000 -0.00000 -3.12311 D87 3.13051 -0.00000 0.00000 -0.00000 -0.00000 3.13051 D88 0.00399 -0.00000 0.00000 -0.00000 -0.00000 0.00398 D89 -2.92817 -0.00000 0.00000 -0.00003 -0.00003 -2.92820 D90 0.21512 -0.00000 0.00000 -0.00003 -0.00003 0.21509 D91 0.22844 -0.00000 0.00000 -0.00003 -0.00003 0.22841 D92 -2.91146 -0.00000 0.00000 -0.00003 -0.00003 -2.91149 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 D95 -0.00150 0.00000 0.00000 -0.00000 -0.00000 -0.00150 D96 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D97 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D98 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13912 -0.00000 0.00000 -0.00000 -0.00000 3.13912 D101 -3.13027 0.00000 0.00000 0.00000 0.00000 -3.13027 D102 0.02489 0.00000 0.00000 -0.00000 -0.00000 0.02489 D103 0.00963 0.00000 0.00000 0.00000 0.00000 0.00963 D104 -3.11839 -0.00000 0.00000 -0.00000 -0.00000 -3.11839 D105 3.13232 -0.00000 0.00000 -0.00000 -0.00000 3.13232 D106 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D107 -0.00762 -0.00000 0.00000 0.00000 0.00000 -0.00762 D108 3.13607 -0.00000 0.00000 0.00000 0.00000 3.13607 D109 -0.00514 -0.00000 0.00000 -0.00000 -0.00000 -0.00514 D110 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D111 3.12309 0.00000 0.00000 0.00000 0.00000 3.12309 D112 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D113 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D114 -3.13860 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D116 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D117 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 -0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.355589D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758875 -1.708889 2.595353 2 9 0 -3.549897 -0.981843 1.771362 3 9 0 -6.992979 -0.952887 -1.393270 4 8 0 -0.814897 0.231204 -1.270376 5 7 0 -2.111719 2.017689 0.699447 6 7 0 1.553705 -1.055955 0.250842 7 7 0 -1.844018 2.724637 -0.423017 8 7 0 -3.651451 3.571104 0.627049 9 7 0 8.626132 1.001723 -1.667474 10 6 0 -1.512630 -0.224613 -0.138036 11 6 0 -0.879758 -1.584679 0.284806 12 6 0 -1.359965 0.815563 0.999486 13 6 0 -2.998399 -0.432612 -0.467555 14 6 0 -0.817422 -2.562687 -0.892899 15 6 0 0.487345 -1.413748 0.896243 16 6 0 -3.943222 -0.796297 0.490261 17 6 0 -3.470654 -0.255252 -1.767954 18 6 0 2.655980 -0.987370 1.076711 19 6 0 -5.286858 -0.977063 0.213082 20 6 0 -4.810290 -0.426558 -2.099273 21 6 0 -3.195459 2.528524 1.301712 22 6 0 2.413448 -1.305276 2.384411 23 6 0 -5.696583 -0.784496 -1.096946 24 6 0 3.950454 -0.574596 0.500784 25 6 0 -2.794236 3.643728 -0.420047 26 6 0 5.148891 -0.723902 1.209497 27 6 0 3.985175 -0.018254 -0.783553 28 6 0 6.353248 -0.318195 0.657542 29 6 0 5.184395 0.388927 -1.346588 30 6 0 6.374172 0.241655 -0.625168 31 6 0 7.619621 0.661815 -1.202073 32 1 0 -1.533298 -2.001982 1.055930 33 1 0 -0.304779 1.077912 1.097316 34 1 0 -1.724084 0.427680 1.949755 35 1 0 -0.155891 -2.177018 -1.669278 36 1 0 -1.812399 -2.713198 -1.318470 37 1 0 -0.436373 -3.529172 -0.554845 38 1 0 -1.006756 1.179334 -1.369383 39 1 0 -2.756417 0.018034 -2.534819 40 1 0 -5.984390 -1.255926 0.992388 41 1 0 -5.164704 -0.286477 -3.113113 42 1 0 -3.603645 2.118387 2.214028 43 1 0 3.097919 -1.312038 3.219587 44 1 0 -2.863492 4.390510 -1.197647 45 1 0 5.150308 -1.171817 2.197040 46 1 0 3.058070 0.092188 -1.333385 47 1 0 7.277052 -0.438445 1.211778 48 1 0 5.203474 0.821450 -2.340465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446693 0.000000 3 F 8.750537 4.676596 0.000000 4 O 4.602670 4.266601 6.291730 0.000000 5 N 5.071701 3.494932 6.085267 2.958628 0.000000 6 N 2.560235 5.325807 8.703995 3.095344 4.804567 7 N 5.961691 4.632853 6.401357 2.827422 1.353280 8 N 7.155663 4.695646 5.976118 4.775059 2.188404 9 N 9.349483 12.806866 15.743325 9.480738 11.042461 10 C 3.851522 2.893035 5.669234 1.405986 2.467428 11 C 2.835343 3.114948 6.370759 2.391700 3.829714 12 C 3.661848 2.936370 6.370522 2.406418 1.449229 13 C 5.012723 2.370349 4.133316 2.419268 2.855182 14 C 3.921937 4.130832 6.401510 2.819277 5.019025 15 C 1.745798 4.153516 7.836422 3.015947 4.309132 16 C 5.232013 1.352905 3.587928 3.733902 3.364027 17 C 6.248234 3.613997 3.610243 2.745409 3.619535 18 C 2.534929 6.244636 9.960140 4.363567 5.648332 19 C 6.539241 2.333515 2.343459 4.864051 4.391651 20 C 7.395910 4.108375 2.353634 4.133145 4.592326 21 C 5.938513 3.559337 5.814147 4.190512 1.340958 22 C 1.716103 6.003493 10.142777 5.112773 5.861599 23 C 7.494032 3.588091 1.340450 4.989247 4.891882 24 C 3.982463 7.618102 11.112572 5.147318 6.596161 25 C 7.097023 5.173896 6.301227 4.035612 2.088803 26 C 4.707763 8.720730 12.419816 6.529070 7.777720 27 C 4.968326 8.014575 11.034725 4.831140 6.596702 28 C 6.081623 9.987658 13.517782 7.443185 8.781445 29 C 6.286887 9.374885 12.251166 6.001848 7.750639 30 C 6.760764 10.282385 13.442381 7.217971 8.770361 31 C 8.192100 11.674805 14.702785 8.445779 10.007654 32 H 2.776650 2.370485 6.075137 3.303773 4.076690 33 H 3.337923 3.902271 7.420187 2.565755 2.075214 34 H 3.338684 2.313477 6.390856 3.351785 2.059529 35 H 4.386686 4.978526 6.951291 2.528427 5.199200 36 H 4.789374 3.945067 5.471992 3.109152 5.151977 37 H 3.829595 4.646951 7.094313 3.846516 5.928549 38 H 5.213292 4.582852 6.354668 0.972400 2.490751 39 H 6.454317 4.491387 4.493804 2.326749 3.856777 40 H 6.945956 2.570735 2.607767 5.835693 5.079365 41 H 8.348570 5.191265 2.597027 4.752315 5.400510 42 H 5.815929 3.132135 5.825195 4.845580 2.128366 43 H 2.453219 6.811743 11.101066 6.152356 6.676715 44 H 8.044318 6.176435 6.755946 4.637009 3.129602 45 H 4.442047 8.712684 12.664820 7.040959 8.071727 46 H 4.895422 7.379582 10.105412 3.875973 5.879344 47 H 6.783431 10.855010 14.514982 8.490533 9.718235 48 H 7.107698 9.837708 12.361185 6.141194 8.011498 6 7 8 9 10 6 N 0.000000 7 N 5.127522 0.000000 8 N 6.974586 2.255207 0.000000 9 N 7.611386 10.683686 12.751689 0.000000 10 C 3.200744 2.981461 4.423503 10.326547 0.000000 11 C 2.490470 4.472250 5.863575 10.043048 1.558558 12 C 3.542953 2.429483 3.603141 10.337768 1.548945 13 C 4.650409 3.361964 4.201710 11.773990 1.536019 14 C 3.033254 5.406522 6.925702 10.123522 2.553374 15 C 1.296797 4.929699 6.484662 8.868314 2.546306 16 C 5.508262 4.199728 4.379273 12.879338 2.574754 17 C 5.473650 3.651649 4.517713 12.162332 2.547829 18 C 1.379048 6.023135 7.795227 6.865112 4.408482 19 C 6.841122 5.095131 4.850954 14.178271 3.864487 20 C 6.813194 4.640973 4.975644 13.519018 3.842108 21 C 6.042134 2.199896 1.322903 12.284022 3.533349 22 C 2.313749 6.499836 7.978120 7.767719 4.790059 23 C 7.379491 5.254565 5.111357 14.444938 4.328792 24 C 2.457353 6.731586 8.659776 5.389628 5.511430 25 C 6.437523 1.321987 1.355175 11.788175 4.084863 26 C 3.735591 7.966072 9.809808 4.831765 6.814763 27 C 2.838811 6.452359 8.555194 4.833233 5.539417 28 C 4.872916 8.810312 10.734131 3.509114 7.906563 29 C 4.221537 7.463720 9.596544 3.510561 6.832801 30 C 5.068342 8.587474 10.637969 2.595270 7.915576 31 C 6.469701 9.717130 11.783323 1.159827 9.236663 32 H 3.327570 4.962334 5.977440 10.938610 2.141266 33 H 2.953619 2.718893 4.199687 9.349386 2.163694 34 H 3.978866 3.304610 3.917322 10.979109 2.197514 35 H 2.804703 5.331901 7.108654 9.339610 2.827955 36 H 4.066921 5.511160 6.830784 11.085367 2.770621 37 H 3.275109 6.411628 7.883369 10.192936 3.500309 38 H 3.765316 1.996141 4.086651 9.639135 1.934733 39 H 5.243140 3.552165 4.839710 11.457851 2.711172 40 H 7.577120 5.915313 5.373667 15.021291 4.726320 41 H 7.552834 5.227847 5.582086 13.926107 4.710897 42 H 6.366224 3.227667 2.152017 12.879458 3.923544 43 H 3.356132 7.347520 8.724696 7.732916 5.806314 44 H 7.160568 2.101074 2.149842 11.988164 4.924121 45 H 4.091047 8.424230 10.120827 5.633835 7.123519 46 H 2.468020 5.638176 7.807934 5.651741 4.735032 47 H 5.836216 9.791402 11.655495 3.490586 8.895293 48 H 4.853899 7.547574 9.735318 3.492850 7.144998 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526252 2.528758 0.000000 14 C 1.532114 3.909993 3.078116 0.000000 15 C 1.507330 2.897075 3.869494 2.494696 0.000000 16 C 3.169948 3.087171 1.393689 3.847582 4.491769 17 C 3.562856 3.641481 1.394819 3.623481 4.909768 18 C 3.672238 4.402765 5.887657 4.292494 2.217508 19 C 4.449368 4.387759 2.448824 4.869625 5.830851 20 C 4.740692 4.801033 2.438337 4.686297 6.165436 21 C 4.828562 2.528758 3.455063 6.032562 5.410080 22 C 3.915560 4.544736 6.179267 4.770783 2.436449 23 C 5.074577 5.075576 2.792875 5.197096 6.527612 24 C 4.939419 5.511968 7.017435 5.350467 3.585204 25 C 5.612333 3.474295 4.081725 6.530771 6.170855 26 C 6.159594 6.691731 8.323202 6.587723 4.722714 27 C 5.221365 5.696052 7.002989 5.436087 4.123583 28 C 7.352502 7.803588 9.419779 7.672035 5.972104 29 C 6.582592 6.965251 8.270776 6.703705 5.508376 30 C 7.535452 7.923745 9.398115 7.723667 6.301570 31 C 8.916108 9.246808 10.699516 9.037516 7.718825 32 H 1.093567 2.823436 2.632574 2.150535 2.110573 33 H 2.842563 1.091703 3.462094 4.180636 2.622262 34 H 2.744910 1.089057 2.864850 4.224335 3.064500 35 H 2.166401 4.186602 3.544989 1.090471 2.752859 36 H 2.171145 4.246148 2.707716 1.092585 3.447078 37 H 2.163944 4.705920 4.019985 1.092507 2.726523 38 H 3.223700 2.422525 2.716304 3.776983 3.753595 39 H 3.747109 3.882969 2.129605 3.621564 4.933982 40 H 5.163915 5.067191 3.424240 5.653272 6.474373 41 H 5.620671 5.709992 3.422457 5.386032 7.020779 42 H 4.985394 2.864710 3.750307 6.271243 5.563159 43 H 4.950675 5.415558 7.178684 5.814341 3.496193 44 H 6.468056 4.457380 4.879932 7.254393 7.021531 45 H 6.339463 6.911401 8.605110 6.862656 4.847043 46 H 4.575688 5.048227 6.140513 4.718244 3.721252 47 H 8.288949 8.730158 10.411776 8.629170 6.866651 48 H 7.048916 7.364376 8.505950 7.056842 6.141194 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627963 6.794391 0.000000 19 C 1.383785 2.782824 7.989658 0.000000 20 C 2.755757 1.390590 8.133054 2.424285 0.000000 21 C 3.503147 4.153070 6.830188 4.224714 4.786113 22 C 6.652377 7.277867 1.367467 8.007316 8.547395 23 C 2.365087 2.384347 8.633148 1.386048 1.385025 24 C 7.896796 7.766724 1.475716 9.250550 9.139630 25 C 4.675751 4.180483 7.306997 5.288263 4.842674 26 C 9.120804 9.131342 2.510310 10.486267 10.498650 27 C 8.067679 7.524268 2.483250 9.374604 8.902698 28 C 10.308921 10.119093 3.780647 11.667207 11.499406 29 C 9.385742 8.689211 3.762905 10.674532 10.056106 30 C 10.429293 9.923380 4.269877 11.754469 11.300959 31 C 11.776648 11.142506 5.705296 13.086855 12.509685 32 H 2.753432 3.844312 4.310443 3.981213 4.814139 33 H 4.137565 4.473239 3.609973 5.461310 5.725490 34 H 2.924520 4.163924 4.685032 4.205080 5.162268 35 H 4.573169 3.832829 4.106377 5.595533 4.991236 36 H 3.389163 2.998890 5.355537 4.175127 3.850419 37 H 4.567148 4.625694 4.322658 5.534453 5.580557 38 H 3.998028 2.878835 4.908524 5.047130 4.192672 39 H 3.350037 1.083006 6.583922 3.865787 2.146102 40 H 2.151686 3.865191 8.644953 1.082420 3.409505 41 H 3.838781 2.163384 8.899942 3.399324 1.083100 42 H 3.403244 4.637675 7.079698 4.052012 5.151436 43 H 7.569206 8.314957 2.211931 8.913796 9.571526 44 H 5.560379 4.719852 8.034853 6.055881 5.273242 45 H 9.259935 9.533219 2.740590 10.625839 10.873234 46 H 7.289252 6.552389 2.671270 8.554103 7.922548 47 H 11.249142 11.154620 4.655521 12.615044 12.532638 48 H 9.710415 8.759426 4.630189 10.945424 10.094115 21 22 23 24 25 21 C 0.000000 22 C 6.879688 0.000000 23 C 4.794296 8.841021 0.000000 24 C 7.831661 2.538569 9.780701 0.000000 25 C 2.090242 7.712172 5.337693 8.008310 0.000000 26 C 8.956280 3.033326 11.088176 1.400292 9.210042 27 C 7.899109 3.763343 9.717087 1.400087 7.713797 28 C 9.984817 4.413437 12.185815 2.421515 10.026689 29 C 9.045072 4.946597 10.946913 2.421522 8.666647 30 C 10.025990 5.209404 12.123476 2.794359 9.781405 31 C 11.256976 6.620918 13.394930 4.229801 10.860561 32 H 4.832046 4.222211 4.842529 5.693607 5.970135 33 H 3.240693 3.837311 6.111865 4.603654 3.883710 34 H 2.645459 4.506798 5.150971 5.941755 4.135716 35 H 6.340969 4.877892 5.741598 4.913145 6.511722 36 H 6.021118 5.792353 4.342333 6.410443 6.494742 37 H 6.910502 4.659015 5.957930 5.393340 7.551700 38 H 3.707490 5.653499 5.091692 5.581014 3.188975 39 H 4.605897 7.257926 3.369882 7.385676 4.197540 40 H 4.711250 8.512570 2.161109 9.970306 6.014869 41 H 5.594000 9.417490 2.143793 9.809656 5.321488 42 H 1.080347 6.925021 4.875414 8.200718 3.149628 43 H 7.618056 1.079845 9.810913 2.943217 8.516105 44 H 3.134324 8.550978 5.900612 8.600395 1.080344 45 H 9.173111 2.746511 11.342637 2.161853 9.651653 46 H 7.210139 4.023736 8.801615 2.145956 6.906310 47 H 10.885058 5.077510 13.182001 3.404454 10.988987 48 H 9.312445 5.884867 11.087679 3.404658 8.695782 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720267 3.721135 2.454035 2.454726 1.435443 32 H 6.805051 6.145928 8.074123 7.524356 8.389760 33 H 5.744704 4.810712 6.817025 6.048007 6.947996 34 H 7.007988 6.345508 8.213978 7.654701 8.499798 35 H 6.208027 4.753231 7.158087 5.933536 7.041439 36 H 7.668603 6.415662 8.736043 7.653697 8.731080 37 H 6.494430 5.650570 7.607838 6.897201 7.785088 38 H 6.940095 5.166893 7.779503 6.241443 7.477378 39 H 8.778626 6.965438 9.658686 8.037783 9.330832 40 H 11.148100 10.201864 12.377753 11.529011 12.553616 41 H 11.191360 9.445585 12.119491 10.520485 11.815855 42 H 9.257136 8.434508 10.368187 9.638395 10.542295 43 H 2.931356 4.299562 4.260160 5.300624 5.284878 44 H 9.805602 8.155545 10.514843 8.989067 10.142739 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394177 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261745 3.316130 0.000000 34 H 9.863754 2.595877 1.778730 0.000000 35 H 8.290708 3.058536 4.274433 4.726635 0.000000 36 H 10.018346 2.494294 4.741461 4.533675 1.776111 37 H 9.103972 2.475914 4.896138 4.856737 1.774528 38 H 8.643506 4.034868 2.566644 3.477962 3.475487 39 H 10.481070 4.297669 4.508467 4.620057 3.511432 40 H 13.912674 4.513630 6.141318 4.679881 6.473351 41 H 12.961107 5.788867 6.573290 6.162834 5.544999 42 H 11.821719 4.754468 3.634853 2.541866 6.739256 43 H 6.625176 5.158062 4.668431 5.281175 5.936031 44 H 11.126493 6.907385 4.773592 5.187332 7.119407 45 H 4.584069 6.830952 6.002386 7.062351 6.641882 46 H 4.598855 5.583461 4.264823 5.810384 3.948628 47 H 2.674808 8.949369 7.732826 9.072774 8.159152 48 H 2.675666 8.055517 6.498073 8.157947 6.177709 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975356 4.812362 0.000000 39 H 3.135332 4.678202 2.401702 0.000000 40 H 4.986904 6.192097 6.023727 4.948127 0.000000 41 H 4.510838 6.278289 4.741068 2.495395 4.297308 42 H 6.247505 7.042243 4.523990 5.261257 4.306546 43 H 6.831430 5.626121 6.641832 8.315981 9.351572 44 H 7.182065 8.308156 3.713302 4.573623 6.813111 45 H 7.950720 6.658904 7.493779 9.290993 11.199989 46 H 5.620665 5.092298 4.207849 5.937778 9.433595 47 H 9.705399 8.495321 8.826158 10.719882 13.288425 48 H 7.922163 7.343311 6.295874 8.002694 11.857136 41 42 43 44 45 41 H 0.000000 42 H 6.049687 0.000000 43 H 10.460679 7.595389 0.000000 44 H 5.553268 4.165321 9.357854 0.000000 45 H 11.635335 9.351868 2.297294 10.328813 0.000000 46 H 8.421688 7.814606 4.764766 7.318394 4.294074 47 H 13.172891 11.221919 4.718009 11.487157 2.455935 48 H 10.455792 9.999540 6.316590 8.894951 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833374 0.0627951 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6012680346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5591291623 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 0.000002 0.000003 Rot= 1.000000 -0.000002 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3211 501. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 1992 882. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000290 -0.000002762 -0.000001996 2 9 0.000000209 -0.000001916 -0.000000459 3 9 -0.000000753 0.000001502 0.000000002 4 8 -0.000000325 0.000001191 0.000000227 5 7 -0.000000374 -0.000000541 0.000002976 6 7 -0.000000042 -0.000000383 -0.000001112 7 7 0.000000099 0.000000357 0.000003263 8 7 0.000000015 -0.000000716 0.000004187 9 7 -0.000000517 0.000001599 -0.000000083 10 6 -0.000000044 0.000000023 0.000000467 11 6 0.000000182 -0.000000268 -0.000001423 12 6 0.000000228 -0.000001149 0.000000784 13 6 -0.000000286 0.000000436 0.000000078 14 6 -0.000000244 0.000001079 -0.000002493 15 6 0.000000165 -0.000000885 -0.000001503 16 6 0.000000597 -0.000000408 -0.000000124 17 6 -0.000000160 0.000002006 0.000000465 18 6 0.000000268 -0.000001069 -0.000001309 19 6 -0.000000547 -0.000000202 -0.000000519 20 6 -0.000000436 0.000002248 0.000000290 21 6 0.000000738 -0.000001706 0.000003085 22 6 0.000000424 -0.000002676 -0.000001704 23 6 0.000000600 0.000001228 0.000000677 24 6 0.000000032 -0.000000692 -0.000001278 25 6 -0.000000044 0.000000601 0.000004826 26 6 0.000000144 -0.000001247 -0.000001620 27 6 -0.000000187 0.000000673 -0.000000360 28 6 -0.000000058 -0.000000860 -0.000001361 29 6 -0.000000141 0.000001375 -0.000000167 30 6 -0.000000171 0.000000527 -0.000000524 31 6 0.000000361 0.000001376 -0.000000612 32 1 0.000000244 -0.000001323 -0.000001781 33 1 0.000000201 -0.000001133 0.000001347 34 1 0.000000253 -0.000002074 0.000000777 35 1 -0.000000307 0.000001733 -0.000002201 36 1 -0.000000295 0.000001419 -0.000002574 37 1 -0.000000099 0.000000532 -0.000003679 38 1 0.000000058 0.000001609 0.000001595 39 1 -0.000000380 0.000002726 0.000000571 40 1 0.000000269 -0.000001054 -0.000000263 41 1 -0.000000494 0.000003400 0.000000617 42 1 0.000000215 -0.000002267 0.000002959 43 1 0.000000486 -0.000003561 -0.000001818 44 1 -0.000000180 0.000001293 0.000005308 45 1 0.000000364 -0.000002518 -0.000001912 46 1 -0.000000212 0.000001437 -0.000000292 47 1 0.000000212 -0.000001450 -0.000001505 48 1 -0.000000358 0.000002491 0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005308 RMS 0.000001462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000554 RMS 0.000000123 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities 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 18 106 DE= 4.87D-11 DEPred=-5.36D-11 R=-9.09D-01 Trust test=-9.09D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00156 0.00294 0.00333 0.00438 0.00629 Eigenvalues --- 0.00913 0.01052 0.01134 0.01499 0.01547 Eigenvalues --- 0.01770 0.01884 0.01975 0.02099 0.02105 Eigenvalues --- 0.02152 0.02163 0.02188 0.02198 0.02210 Eigenvalues --- 0.02215 0.02220 0.02228 0.02252 0.02266 Eigenvalues --- 0.02276 0.02284 0.02314 0.02329 0.02497 Eigenvalues --- 0.02528 0.02773 0.02952 0.03116 0.03923 Eigenvalues --- 0.04949 0.05209 0.05349 0.05526 0.05620 Eigenvalues --- 0.05694 0.05984 0.06388 0.06476 0.07103 Eigenvalues --- 0.07887 0.08259 0.08422 0.09354 0.12443 Eigenvalues --- 0.14358 0.14958 0.15242 0.15920 0.16000 Eigenvalues --- 0.16003 0.16003 0.16005 0.16008 0.16021 Eigenvalues --- 0.16048 0.16088 0.16141 0.16333 0.17114 Eigenvalues --- 0.17690 0.19591 0.20819 0.21948 0.22147 Eigenvalues --- 0.22757 0.23131 0.23302 0.24041 0.24130 Eigenvalues --- 0.24272 0.24675 0.24887 0.25005 0.25211 Eigenvalues --- 0.25501 0.25917 0.26027 0.26573 0.27594 Eigenvalues --- 0.28708 0.29309 0.29829 0.30696 0.32017 Eigenvalues --- 0.32656 0.33072 0.33775 0.34517 0.34548 Eigenvalues --- 0.34633 0.34681 0.34868 0.35082 0.35145 Eigenvalues --- 0.35483 0.35485 0.35488 0.35593 0.35650 Eigenvalues --- 0.35721 0.35812 0.35996 0.36054 0.36302 Eigenvalues --- 0.36385 0.40204 0.41954 0.42261 0.42566 Eigenvalues --- 0.42971 0.43542 0.44424 0.45892 0.46329 Eigenvalues --- 0.46729 0.47209 0.47600 0.47848 0.47889 Eigenvalues --- 0.48246 0.48985 0.49725 0.50505 0.52009 Eigenvalues --- 0.52468 0.53512 0.55095 0.56367 0.60697 Eigenvalues --- 0.64341 0.66275 1.28054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.16011087D-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: 0.53346 0.46654 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 -0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 -0.00000 0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 -0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 -0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 -0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 -0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 0.00000 -0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 -0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 -0.00000 -0.00000 0.00000 0.00000 2.04155 R43 2.61830 0.00000 0.00000 -0.00000 0.00000 2.61830 R44 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71259 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 0.00000 0.00000 1.87569 A3 2.09721 -0.00000 -0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 0.00000 -0.00000 0.00000 0.00000 1.91070 A5 2.26821 0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 0.00000 -0.00000 0.00000 0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 -0.00000 -0.00000 0.00000 0.00000 1.79082 A9 1.87538 -0.00000 -0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 -0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92178 -0.00000 -0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 -0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 0.00000 -0.00000 0.00000 0.00000 1.95992 A17 1.85629 0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 0.00000 -0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 0.00000 -0.00000 -0.00000 1.87472 A21 1.93250 -0.00000 -0.00000 0.00000 0.00000 1.93250 A22 1.89715 0.00000 -0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A25 1.94837 -0.00000 -0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 -0.00000 -0.00000 0.00000 0.00000 1.90769 A27 2.14558 -0.00000 -0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 0.00000 0.00000 0.00000 0.00000 2.03128 A30 1.92431 0.00000 0.00000 -0.00000 0.00000 1.92431 A31 1.92868 -0.00000 -0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 -0.00000 -0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 -0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 -0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 0.00000 -0.00000 0.00000 1.98573 A37 2.11377 0.00000 -0.00000 -0.00000 -0.00000 2.11377 A38 2.18366 -0.00000 0.00000 0.00000 0.00000 2.18366 A39 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A40 2.04210 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 A41 2.15878 0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13251 -0.00000 -0.00000 -0.00000 -0.00000 2.13251 A43 2.05890 0.00000 -0.00000 -0.00000 -0.00000 2.05890 A44 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A45 2.00355 -0.00000 0.00000 0.00000 0.00000 2.00355 A46 2.07296 -0.00000 -0.00000 0.00000 -0.00000 2.07296 A47 2.20659 0.00000 -0.00000 -0.00000 -0.00000 2.20659 A48 2.04677 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 A49 2.11199 -0.00000 -0.00000 -0.00000 -0.00000 2.11199 A50 2.12442 0.00000 0.00000 0.00000 0.00000 2.12443 A51 2.06676 -0.00000 -0.00000 -0.00000 -0.00000 2.06676 A52 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A53 2.09606 0.00000 -0.00000 -0.00000 -0.00000 2.09606 A54 1.92810 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.13860 D115 3.14063 0.00000 0.00000 -0.00000 0.00000 3.14063 D116 0.00087 -0.00000 0.00000 0.00000 0.00000 0.00087 D117 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 -0.00000 0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 0.00000 -0.00000 -3.14111 D123 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.626267D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758879 -1.708881 2.595359 2 9 0 -3.549897 -0.981864 1.771362 3 9 0 -6.992981 -0.952889 -1.393267 4 8 0 -0.814898 0.231198 -1.270373 5 7 0 -2.111725 2.017689 0.699437 6 7 0 1.553706 -1.055952 0.250846 7 7 0 -1.844007 2.724638 -0.423023 8 7 0 -3.651451 3.571109 0.627020 9 7 0 8.626131 1.001725 -1.667478 10 6 0 -1.512632 -0.224617 -0.138032 11 6 0 -0.879756 -1.584680 0.284815 12 6 0 -1.359974 0.815564 0.999487 13 6 0 -2.998401 -0.432618 -0.467551 14 6 0 -0.817422 -2.562689 -0.892889 15 6 0 0.487347 -1.413744 0.896249 16 6 0 -3.943222 -0.796310 0.490263 17 6 0 -3.470657 -0.255249 -1.767949 18 6 0 2.655982 -0.987367 1.076713 19 6 0 -5.286858 -0.977076 0.213083 20 6 0 -4.810293 -0.426553 -2.099267 21 6 0 -3.195471 2.528528 1.301689 22 6 0 2.413452 -1.305271 2.384414 23 6 0 -5.696584 -0.784499 -1.096942 24 6 0 3.950455 -0.574595 0.500784 25 6 0 -2.794222 3.643731 -0.420064 26 6 0 5.148897 -0.723929 1.209484 27 6 0 3.985172 -0.018225 -0.783541 28 6 0 6.353253 -0.318223 0.657528 29 6 0 5.184391 0.388956 -1.346576 30 6 0 6.374173 0.241656 -0.625170 31 6 0 7.619622 0.661816 -1.202076 32 1 0 -1.533294 -2.001983 1.055940 33 1 0 -0.304789 1.077913 1.097326 34 1 0 -1.724102 0.427684 1.949753 35 1 0 -0.155894 -2.177021 -1.669271 36 1 0 -1.812399 -2.713203 -1.318457 37 1 0 -0.436369 -3.529173 -0.554835 38 1 0 -1.006743 1.179331 -1.369374 39 1 0 -2.756421 0.018044 -2.534812 40 1 0 -5.984388 -1.255945 0.992389 41 1 0 -5.164708 -0.286466 -3.113107 42 1 0 -3.603671 2.118393 2.213999 43 1 0 3.097925 -1.312032 3.219589 44 1 0 -2.863466 4.390514 -1.197665 45 1 0 5.150317 -1.171868 2.197017 46 1 0 3.058064 0.092239 -1.333363 47 1 0 7.277061 -0.438496 1.211753 48 1 0 5.203466 0.821502 -2.340443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446692 0.000000 3 F 8.750542 4.676596 0.000000 4 O 4.602669 4.266602 6.291731 0.000000 5 N 5.071707 3.494951 6.085261 2.958625 0.000000 6 N 2.560235 5.325807 8.703998 3.095343 4.804570 7 N 5.961689 4.632876 6.401368 2.827421 1.353280 8 N 7.155674 4.695679 5.976114 4.775053 2.188404 9 N 9.349483 12.806870 15.743328 9.480740 11.042465 10 C 3.851523 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114941 6.370764 2.391699 3.829715 12 C 3.661853 2.936376 6.370515 2.406419 1.449229 13 C 5.012725 2.370349 4.133316 2.419268 2.855181 14 C 3.921936 4.130819 6.401513 2.819274 5.019023 15 C 1.745798 4.153514 7.836426 3.015945 4.309135 16 C 5.232014 1.352905 3.587928 3.733902 3.364035 17 C 6.248238 3.613997 3.610243 2.745409 3.619522 18 C 2.534929 6.244637 9.960144 4.363567 5.648338 19 C 6.539244 2.333515 2.343459 4.864052 4.391655 20 C 7.395915 4.108375 2.353634 4.133145 4.592313 21 C 5.938527 3.559363 5.814132 4.190507 1.340958 22 C 1.716103 6.003495 10.142782 5.112773 5.861608 23 C 7.494036 3.588090 1.340451 4.989246 4.891876 24 C 3.982463 7.618105 11.112576 5.147319 6.596168 25 C 7.097025 5.173928 6.301239 4.035608 2.088803 26 C 4.707763 8.720736 12.419820 6.529074 7.777740 27 C 4.968325 8.014574 11.034727 4.831137 6.596690 28 C 6.081624 9.987664 13.517786 7.443189 8.781464 29 C 6.286886 9.374885 12.251168 6.001847 7.750629 30 C 6.760764 10.282389 13.442385 7.217973 8.770367 31 C 8.192100 11.674809 14.702788 8.445781 10.007660 32 H 2.776648 2.370476 6.075146 3.303774 4.076695 33 H 3.337921 3.902273 7.420184 2.565762 2.075214 34 H 3.338699 2.313477 6.390841 3.351786 2.059529 35 H 4.386687 4.978515 6.951290 2.528423 5.199196 36 H 4.789372 3.945049 5.471995 3.109151 5.151974 37 H 3.829595 4.646937 7.094319 3.846513 5.928549 38 H 5.213281 4.582862 6.354682 0.972400 2.490745 39 H 6.454321 4.491387 4.493804 2.326747 3.856758 40 H 6.945957 2.570733 2.607769 5.835693 5.079372 41 H 8.348576 5.191265 2.597027 4.752314 5.400493 42 H 5.815953 3.132158 5.825166 4.845576 2.128366 43 H 2.453220 6.811747 11.101072 6.152356 6.676725 44 H 8.044317 6.176468 6.755968 4.637006 3.129602 45 H 4.442048 8.712692 12.664824 7.040964 8.071758 46 H 4.895420 7.379577 10.105413 3.875966 5.879316 47 H 6.783431 10.855018 14.514986 8.490538 9.718262 48 H 7.107696 9.837705 12.361186 6.141190 8.011477 6 7 8 9 10 6 N 0.000000 7 N 5.127515 0.000000 8 N 6.974587 2.255207 0.000000 9 N 7.611387 10.683674 12.751685 0.000000 10 C 3.200746 2.981465 4.423503 10.326550 0.000000 11 C 2.490471 4.472251 5.863578 10.043049 1.558557 12 C 3.542960 2.429482 3.603141 10.337778 1.548944 13 C 4.650410 3.361974 4.201712 11.773993 1.536020 14 C 3.033255 5.406522 6.925700 10.123524 2.553372 15 C 1.296797 4.929695 6.484666 8.868315 2.546306 16 C 5.508262 4.199747 4.379291 12.879341 2.574754 17 C 5.473653 3.651649 4.517696 12.162334 2.547829 18 C 1.379048 6.023129 7.795231 6.865112 4.408484 19 C 6.841123 5.095149 4.850968 14.178274 3.864487 20 C 6.813197 4.640975 4.975627 13.519020 3.842108 21 C 6.042139 2.199896 1.322903 12.284028 3.533348 22 C 2.313749 6.499833 7.978131 7.767718 4.790061 23 C 7.379494 5.254575 5.111354 14.444940 4.328791 24 C 2.457353 6.731579 8.659779 5.389628 5.511433 25 C 6.437517 1.321988 1.355175 11.788160 4.084866 26 C 3.735589 7.966078 9.809828 4.831765 6.814769 27 C 2.838814 6.452333 8.555174 4.833233 5.539416 28 C 4.872914 8.810316 10.734148 3.509115 7.906569 29 C 4.221540 7.463695 9.596525 3.510561 6.832801 30 C 5.068342 8.587464 10.637968 2.595271 7.915580 31 C 6.469702 9.717120 11.783321 1.159827 9.236667 32 H 3.327569 4.962340 5.977451 10.938610 2.141268 33 H 2.953627 2.718889 4.199686 9.349400 2.163695 34 H 3.978880 3.304609 3.917323 10.979126 2.197512 35 H 2.804706 5.331896 7.108647 9.339614 2.827952 36 H 4.066922 5.511163 6.830781 11.085370 2.770619 37 H 3.275109 6.411627 7.883371 10.192935 3.500308 38 H 3.765303 1.996137 4.086645 9.639122 1.934735 39 H 5.243143 3.552155 4.839683 11.457853 2.711172 40 H 7.577120 5.915335 5.373690 15.021293 4.726319 41 H 7.552839 5.227843 5.582058 13.926109 4.710897 42 H 6.366237 3.227668 2.152016 12.879475 3.923543 43 H 3.356132 7.347517 8.724709 7.732914 5.806317 44 H 7.160558 2.101074 2.149841 11.988139 4.924125 45 H 4.091043 8.424247 10.120862 5.633837 7.123526 46 H 2.468026 5.638133 7.807895 5.651741 4.735026 47 H 5.836213 9.791414 11.655523 3.490588 8.895300 48 H 4.853902 7.547537 9.735283 3.492850 7.144995 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532114 3.909993 3.078114 0.000000 15 C 1.507330 2.897079 3.869495 2.494697 0.000000 16 C 3.169946 3.087170 1.393689 3.847575 4.491769 17 C 3.562863 3.641473 1.394819 3.623488 4.909771 18 C 3.672238 4.402774 5.887660 4.292494 2.217508 19 C 4.449368 4.387757 2.448824 4.869621 5.830852 20 C 4.740698 4.801024 2.438337 4.686304 6.165440 21 C 4.828565 2.528758 3.455059 6.032560 5.410086 22 C 3.915560 4.544745 6.179270 4.770782 2.436449 23 C 5.074581 5.075569 2.792874 5.197098 6.527615 24 C 4.939419 5.511978 7.017438 5.350467 3.585204 25 C 5.612336 3.474295 4.081736 6.530770 6.170853 26 C 6.159591 6.691751 8.323206 6.587713 4.722712 27 C 5.221369 5.696049 7.002989 5.436098 4.123585 28 C 7.352500 7.803607 9.419784 7.672027 5.972103 29 C 6.582595 6.965251 8.270777 6.703716 5.508377 30 C 7.535454 7.923756 9.398118 7.723669 6.301570 31 C 8.916110 9.246819 10.699519 9.037518 7.718825 32 H 1.093567 2.823438 2.632579 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180638 2.622263 34 H 2.744913 1.089057 2.864842 4.224336 3.064512 35 H 2.166401 4.186602 3.544984 1.090471 2.752861 36 H 2.171144 4.246146 2.707713 1.092585 3.447078 37 H 2.163945 4.705922 4.019985 1.092507 2.726524 38 H 3.223697 2.422520 2.716315 3.776983 3.753584 39 H 3.747117 3.882959 2.129605 3.621576 4.933987 40 H 5.163912 5.067189 3.424239 5.653264 6.474372 41 H 5.620679 5.709982 3.422457 5.386043 7.020784 42 H 4.985400 2.864713 3.750296 6.271241 5.563172 43 H 4.950675 5.415568 7.178687 5.814340 3.496194 44 H 6.468059 4.457380 4.879946 7.254393 7.021526 45 H 6.339457 6.911429 8.605116 6.862639 4.847040 46 H 4.575695 5.048212 6.140510 4.718268 3.721255 47 H 8.288946 8.730183 10.411782 8.629158 6.866649 48 H 7.048921 7.364368 8.505949 7.056859 6.141196 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627965 6.794395 0.000000 19 C 1.383786 2.782824 7.989660 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503155 4.153049 6.830200 4.224716 4.786090 22 C 6.652380 7.277871 1.367467 8.007320 8.547399 23 C 2.365087 2.384347 8.633151 1.386047 1.385025 24 C 7.896798 7.766727 1.475716 9.250553 9.139633 25 C 4.675774 4.180479 7.306992 5.288286 4.842673 26 C 9.120808 9.131346 2.510309 10.486271 10.498653 27 C 8.067678 7.524269 2.483250 9.374604 8.902700 28 C 10.308926 10.119097 3.780646 11.667211 11.499409 29 C 9.385742 8.689213 3.762905 10.674533 10.056108 30 C 10.429295 9.923383 4.269877 11.754473 11.300962 31 C 11.776651 11.142509 5.705296 13.086859 12.509687 32 H 2.753433 3.844321 4.310442 3.981217 4.814150 33 H 4.137564 4.473236 3.609982 5.461308 5.725486 34 H 2.924512 4.163912 4.685051 4.205069 5.162254 35 H 4.573161 3.832831 4.106379 5.595527 4.991238 36 H 3.389152 2.998900 5.355537 4.175119 3.850428 37 H 4.567142 4.625703 4.322657 5.534451 5.580567 38 H 3.998040 2.878846 4.908511 5.047143 4.192684 39 H 3.350037 1.083006 6.583925 3.865787 2.146102 40 H 2.151686 3.865191 8.644954 1.082420 3.409506 41 H 3.838781 2.163384 8.899946 3.399324 1.083099 42 H 3.403242 4.637648 7.079719 4.052001 5.151403 43 H 7.569210 8.314962 2.211930 8.913802 9.571531 44 H 5.560407 4.719854 8.034843 6.055912 5.273249 45 H 9.259941 9.533223 2.740589 10.625844 10.873238 46 H 7.289248 6.552389 2.671270 8.554102 7.922549 47 H 11.249148 11.154624 4.655520 12.615050 12.532642 48 H 9.710413 8.759427 4.630188 10.945424 10.094116 21 22 23 24 25 21 C 0.000000 22 C 6.879704 0.000000 23 C 4.794283 8.841026 0.000000 24 C 7.831671 2.538568 9.780704 0.000000 25 C 2.090242 7.712172 5.337705 8.008303 0.000000 26 C 8.956307 3.033328 11.088180 1.400292 9.210050 27 C 7.899099 3.763341 9.717088 1.400087 7.713769 28 C 9.984842 4.413438 12.185818 2.421515 10.026694 29 C 9.045063 4.946595 10.946915 2.421522 8.666618 30 C 10.025998 5.209404 12.123479 2.794359 9.781393 31 C 11.256983 6.620917 13.394933 4.229802 10.860548 32 H 4.832055 4.222210 4.842536 5.693605 5.970144 33 H 3.240693 3.837317 6.111861 4.603667 3.883706 34 H 2.645460 4.506819 5.150957 5.941773 4.135716 35 H 6.340963 4.877894 5.741596 4.913147 6.511716 36 H 6.021112 5.792353 4.342334 6.410443 6.494744 37 H 6.910503 4.659013 5.957934 5.393338 7.551701 38 H 3.707484 5.653487 5.091705 5.581000 3.188972 39 H 4.605869 7.257929 3.369882 7.385679 4.197523 40 H 4.711259 8.512572 2.161110 9.970307 6.014899 41 H 5.593970 9.417495 2.143793 9.809660 5.321478 42 H 1.080347 6.925048 4.875387 8.200739 3.149627 43 H 7.618075 1.079845 9.810918 2.943216 8.516106 44 H 3.134324 8.550973 5.900632 8.600382 1.080344 45 H 9.173152 2.746515 11.342640 2.161853 9.651674 46 H 7.210111 4.023733 8.801615 2.145956 6.906263 47 H 10.885092 5.077511 13.182005 3.404453 10.989001 48 H 9.312422 5.884864 11.087680 3.404658 8.695738 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805047 6.145930 8.074120 7.524358 8.389760 33 H 5.744728 4.810711 6.817048 6.048009 6.948010 34 H 7.008018 6.345513 8.214006 7.654709 8.499817 35 H 6.208020 4.753246 7.158081 5.933550 7.041443 36 H 7.668594 6.415675 8.736036 7.653709 8.731083 37 H 6.494414 5.650583 7.607825 6.897212 7.785087 38 H 6.940087 5.166871 7.779495 6.241422 7.477365 39 H 8.778629 6.965439 9.658689 8.037784 9.330835 40 H 11.148103 10.201863 12.377756 11.529011 12.553618 41 H 11.191363 9.445588 12.119494 10.520489 11.815858 42 H 9.257175 8.434508 10.368223 9.638397 10.542314 43 H 2.931360 4.299557 4.260161 5.300619 5.284876 44 H 9.805603 8.155509 10.514840 8.989030 10.142719 45 H 1.084376 3.401791 2.132086 3.872258 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261759 3.316128 0.000000 34 H 9.863773 2.595880 1.778730 0.000000 35 H 8.290713 3.058536 4.274438 4.726637 0.000000 36 H 10.018349 2.494293 4.741462 4.533670 1.776111 37 H 9.103972 2.475914 4.896140 4.856741 1.774527 38 H 8.643493 4.034869 2.566639 3.477957 3.475483 39 H 10.481073 4.297680 4.508464 4.620045 3.511440 40 H 13.912677 4.513630 6.141315 4.679871 6.473342 41 H 12.961110 5.788879 6.573286 6.162818 5.545005 42 H 11.821738 4.754478 3.634857 2.541870 6.739253 43 H 6.625174 5.158061 4.668436 5.281196 5.936033 44 H 11.126470 6.907396 4.773587 5.187332 7.119401 45 H 4.584070 6.830944 6.002418 7.062389 6.641866 46 H 4.598855 5.583467 4.264807 5.810377 3.948658 47 H 2.674809 8.949364 7.732854 9.072808 8.159141 48 H 2.675666 8.055522 6.498067 8.157946 6.177731 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975362 4.812360 0.000000 39 H 3.135348 4.678215 2.401709 0.000000 40 H 4.986893 6.192090 6.023740 4.948128 0.000000 41 H 4.510853 6.278303 4.741080 2.495395 4.297308 42 H 6.247497 7.042247 4.523985 5.261227 4.306541 43 H 6.831429 5.626119 6.641819 8.315984 9.351576 44 H 7.182070 8.308157 3.713300 4.573611 6.813148 45 H 7.950704 6.658876 7.493775 9.290996 11.199994 46 H 5.620688 5.092326 4.207816 5.937779 9.433592 47 H 9.705387 8.495300 8.826154 10.719885 13.288430 48 H 7.922182 7.343331 6.295849 8.002695 11.857135 41 42 43 44 45 41 H 0.000000 42 H 6.049648 0.000000 43 H 10.460684 7.595420 0.000000 44 H 5.553267 4.165320 9.357849 0.000000 45 H 11.635338 9.351920 2.297306 10.328828 0.000000 46 H 8.421691 7.814588 4.764759 7.318340 4.294074 47 H 13.172894 11.221965 4.718013 11.487163 2.455935 48 H 10.455795 9.999527 6.316584 8.894897 4.956298 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833372 0.0627952 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6008350857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5586962319 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2622 2175. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000416 -0.000002863 -0.000001830 2 9 0.000000290 -0.000001884 -0.000000418 3 9 -0.000000182 0.000001535 0.000000179 4 8 -0.000000180 0.000001332 0.000000431 5 7 0.000000217 -0.000000707 0.000002773 6 7 0.000000080 -0.000000256 -0.000001320 7 7 0.000000073 0.000000661 0.000003031 8 7 0.000000192 -0.000000801 0.000004632 9 7 -0.000000281 0.000001657 -0.000000144 10 6 0.000000024 0.000000164 -0.000000014 11 6 0.000000028 -0.000000353 -0.000001441 12 6 0.000000196 -0.000001256 0.000001201 13 6 -0.000000005 0.000000547 0.000000060 14 6 -0.000000160 0.000000935 -0.000002552 15 6 0.000000146 -0.000000995 -0.000001468 16 6 -0.000000017 -0.000000544 -0.000000006 17 6 -0.000000337 0.000001891 0.000000257 18 6 0.000000124 -0.000001237 -0.000001424 19 6 0.000000042 -0.000000191 -0.000000069 20 6 -0.000000304 0.000002274 0.000000412 21 6 -0.000000143 -0.000001197 0.000003347 22 6 0.000000344 -0.000002612 -0.000001677 23 6 -0.000000226 0.000001243 0.000000029 24 6 0.000000086 -0.000000596 -0.000001102 25 6 -0.000000021 0.000000309 0.000004497 26 6 0.000000163 -0.000001355 -0.000001428 27 6 -0.000000123 0.000000727 -0.000000585 28 6 0.000000085 -0.000000844 -0.000001002 29 6 -0.000000345 0.000001346 -0.000000423 30 6 -0.000000203 0.000000560 -0.000000635 31 6 0.000000076 0.000001293 -0.000000504 32 1 0.000000124 -0.000001134 -0.000001805 33 1 0.000000223 -0.000001187 0.000001293 34 1 0.000000302 -0.000002119 0.000000889 35 1 -0.000000281 0.000001771 -0.000002220 36 1 -0.000000227 0.000001424 -0.000002535 37 1 -0.000000133 0.000000586 -0.000003621 38 1 -0.000000209 0.000001458 0.000001550 39 1 -0.000000372 0.000002718 0.000000572 40 1 0.000000136 -0.000001023 -0.000000304 41 1 -0.000000477 0.000003358 0.000000606 42 1 0.000000450 -0.000002357 0.000002926 43 1 0.000000485 -0.000003540 -0.000001792 44 1 -0.000000130 0.000001261 0.000005277 45 1 0.000000347 -0.000002373 -0.000001987 46 1 -0.000000169 0.000001335 -0.000000300 47 1 0.000000217 -0.000001358 -0.000001480 48 1 -0.000000337 0.000002398 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005277 RMS 0.000001446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000080 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities 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 18 107 DE= -1.91D-11 DEPred=-3.63D-11 R= 5.27D-01 Trust test= 5.27D-01 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00148 0.00298 0.00356 0.00508 0.00630 Eigenvalues --- 0.00942 0.01055 0.01198 0.01497 0.01606 Eigenvalues --- 0.01773 0.01879 0.01985 0.02098 0.02104 Eigenvalues --- 0.02152 0.02162 0.02184 0.02202 0.02209 Eigenvalues --- 0.02216 0.02220 0.02229 0.02251 0.02272 Eigenvalues --- 0.02277 0.02284 0.02316 0.02352 0.02503 Eigenvalues --- 0.02523 0.02772 0.02947 0.03103 0.03933 Eigenvalues --- 0.04967 0.05243 0.05358 0.05572 0.05623 Eigenvalues --- 0.05688 0.05928 0.06329 0.06464 0.07067 Eigenvalues --- 0.07928 0.08288 0.08459 0.09347 0.12374 Eigenvalues --- 0.14423 0.15022 0.15340 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16006 0.16009 0.16026 Eigenvalues --- 0.16044 0.16076 0.16140 0.16361 0.17110 Eigenvalues --- 0.17941 0.19445 0.20257 0.21962 0.22045 Eigenvalues --- 0.22777 0.23056 0.23300 0.24070 0.24126 Eigenvalues --- 0.24327 0.24675 0.24878 0.25008 0.25127 Eigenvalues --- 0.25559 0.25900 0.26070 0.26699 0.27670 Eigenvalues --- 0.28787 0.29286 0.29804 0.30919 0.32103 Eigenvalues --- 0.32716 0.32948 0.33484 0.34507 0.34546 Eigenvalues --- 0.34629 0.34673 0.34856 0.35119 0.35202 Eigenvalues --- 0.35476 0.35489 0.35495 0.35604 0.35656 Eigenvalues --- 0.35723 0.35818 0.36002 0.36058 0.36243 Eigenvalues --- 0.36401 0.40443 0.41949 0.42264 0.42592 Eigenvalues --- 0.43188 0.43529 0.44681 0.45929 0.46311 Eigenvalues --- 0.46714 0.47080 0.47573 0.47822 0.47889 Eigenvalues --- 0.48223 0.48986 0.49708 0.50329 0.52159 Eigenvalues --- 0.52451 0.53537 0.54959 0.56501 0.60929 Eigenvalues --- 0.64405 0.66329 1.28192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.48655461D-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: 0.46333 0.53667 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 -0.00000 0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 0.00000 -0.00000 2.53308 R5 2.65693 0.00000 -0.00000 0.00000 -0.00000 2.65693 R6 1.83757 0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 -0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 0.00000 2.45059 R11 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 -0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 -0.00000 0.00000 2.94525 R17 2.92708 0.00000 0.00000 -0.00000 0.00000 2.92708 R18 2.90266 0.00000 -0.00000 0.00000 -0.00000 2.90266 R19 2.89528 0.00000 -0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 -0.00000 0.00000 -0.00000 2.06654 R22 2.06302 0.00000 -0.00000 0.00000 -0.00000 2.06302 R23 2.05802 0.00000 -0.00000 0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 -0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 0.00000 0.00000 -0.00000 0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 0.00000 -0.00000 2.06454 R29 2.61498 0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 0.00000 2.62783 R31 2.04658 -0.00000 0.00000 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-3.13860 D115 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 D116 0.00087 0.00000 -0.00000 -0.00000 -0.00000 0.00087 D117 -0.00146 0.00000 0.00000 -0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 -0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.495640D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758882 -1.708870 2.595361 2 9 0 -3.549901 -0.981871 1.771358 3 9 0 -6.992974 -0.952889 -1.393284 4 8 0 -0.814895 0.231211 -1.270362 5 7 0 -2.111733 2.017690 0.699453 6 7 0 1.553708 -1.055949 0.250847 7 7 0 -1.844009 2.724649 -0.422999 8 7 0 -3.651479 3.571090 0.627023 9 7 0 8.626138 1.001700 -1.667494 10 6 0 -1.512631 -0.224610 -0.138025 11 6 0 -0.879754 -1.584673 0.284817 12 6 0 -1.359979 0.815566 0.999499 13 6 0 -2.998398 -0.432613 -0.467551 14 6 0 -0.817420 -2.562680 -0.892889 15 6 0 0.487349 -1.413737 0.896251 16 6 0 -3.943222 -0.796312 0.490258 17 6 0 -3.470651 -0.255238 -1.767950 18 6 0 2.655985 -0.987363 1.076713 19 6 0 -5.286857 -0.977080 0.213073 20 6 0 -4.810285 -0.426544 -2.099274 21 6 0 -3.195496 2.528510 1.301691 22 6 0 2.413455 -1.305262 2.384415 23 6 0 -5.696579 -0.784497 -1.096953 24 6 0 3.950459 -0.574595 0.500782 25 6 0 -2.794236 3.643730 -0.420047 26 6 0 5.148898 -0.723907 1.209491 27 6 0 3.985179 -0.018253 -0.783556 28 6 0 6.353255 -0.318208 0.657531 29 6 0 5.184399 0.388921 -1.346595 30 6 0 6.374178 0.241643 -0.625179 31 6 0 7.619627 0.661797 -1.202089 32 1 0 -1.533291 -2.001979 1.055942 33 1 0 -0.304795 1.077919 1.097340 34 1 0 -1.724106 0.427681 1.949763 35 1 0 -0.155893 -2.177009 -1.669270 36 1 0 -1.812397 -2.713194 -1.318456 37 1 0 -0.436366 -3.529164 -0.554837 38 1 0 -1.006738 1.179345 -1.369358 39 1 0 -2.756412 0.018060 -2.534809 40 1 0 -5.984389 -1.255954 0.992374 41 1 0 -5.164697 -0.286452 -3.113113 42 1 0 -3.603703 2.118363 2.213994 43 1 0 3.097928 -1.312023 3.219589 44 1 0 -2.863479 4.390518 -1.197644 45 1 0 5.150316 -1.171823 2.197034 46 1 0 3.058073 0.092193 -1.333385 47 1 0 7.277060 -0.438463 1.211764 48 1 0 5.203476 0.821445 -2.340471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446697 0.000000 3 F 8.750546 4.676596 0.000000 4 O 4.602663 4.266601 6.291730 0.000000 5 N 5.071701 3.494950 6.085261 2.958626 0.000000 6 N 2.560235 5.325812 8.703997 3.095341 4.804578 7 N 5.961680 4.632879 6.401373 2.827425 1.353280 8 N 7.155670 4.695666 5.976086 4.775047 2.188404 9 N 9.349484 12.806880 15.743324 9.480741 11.042488 10 C 3.851519 2.893036 5.669234 1.405986 2.467428 11 C 2.835343 3.114941 6.370764 2.391699 3.829715 12 C 3.661847 2.936377 6.370516 2.406419 1.449229 13 C 5.012726 2.370349 4.133316 2.419268 2.855181 14 C 3.921939 4.130813 6.401507 2.819277 5.019023 15 C 1.745798 4.153517 7.836427 3.015942 4.309136 16 C 5.232017 1.352905 3.587928 3.733902 3.364034 17 C 6.248237 3.613997 3.610243 2.745408 3.619522 18 C 2.534929 6.244644 9.960145 4.363564 5.648345 19 C 6.539249 2.333515 2.343459 4.864051 4.391654 20 C 7.395916 4.108375 2.353634 4.133144 4.592312 21 C 5.938524 3.559349 5.814110 4.190501 1.340958 22 C 1.716103 6.003502 10.142785 5.112767 5.861607 23 C 7.494039 3.588090 1.340451 4.989246 4.891876 24 C 3.982463 7.618112 11.112575 5.147317 6.596180 25 C 7.097018 5.173923 6.301230 4.035606 2.088803 26 C 4.707763 8.720742 12.419820 6.529069 7.777741 27 C 4.968326 8.014585 11.034725 4.831141 6.596721 28 C 6.081624 9.987670 13.517784 7.443185 8.781470 29 C 6.286887 9.374897 12.251165 6.001850 7.750661 30 C 6.760764 10.282398 13.442382 7.217973 8.770387 31 C 8.192101 11.674819 14.702785 8.445782 10.007682 32 H 2.776649 2.370476 6.075149 3.303774 4.076693 33 H 3.337914 3.902275 7.420184 2.565761 2.075214 34 H 3.338694 2.313480 6.390845 3.351786 2.059529 35 H 4.386690 4.978510 6.951282 2.528426 5.199198 36 H 4.789375 3.945041 5.471988 3.109155 5.151973 37 H 3.829600 4.646933 7.094314 3.846515 5.928549 38 H 5.213271 4.582863 6.354685 0.972400 2.490746 39 H 6.454319 4.491387 4.493804 2.326747 3.856758 40 H 6.945963 2.570733 2.607769 5.835693 5.079371 41 H 8.348577 5.191265 2.597027 4.752314 5.400493 42 H 5.815952 3.132136 5.825135 4.845568 2.128366 43 H 2.453219 6.811754 11.101075 6.152350 6.676724 44 H 8.044309 6.176464 6.755960 4.637005 3.129602 45 H 4.442047 8.712695 12.664826 7.040957 8.071748 46 H 4.895422 7.379591 10.105411 3.875974 5.879359 47 H 6.783431 10.855023 14.514985 8.490533 9.718261 48 H 7.107697 9.837718 12.361182 6.141197 8.011519 6 7 8 9 10 6 N 0.000000 7 N 5.127521 0.000000 8 N 6.974595 2.255207 0.000000 9 N 7.611387 10.683693 12.751723 0.000000 10 C 3.200748 2.981468 4.423495 10.326555 0.000000 11 C 2.490471 4.472254 5.863570 10.043049 1.558557 12 C 3.542968 2.429482 3.603141 10.337796 1.548945 13 C 4.650411 3.361979 4.201695 11.773995 1.536019 14 C 3.033252 5.406527 6.925688 10.123517 2.553372 15 C 1.296797 4.929695 6.484665 8.868315 2.546306 16 C 5.508264 4.199751 4.379272 12.879346 2.574754 17 C 5.473651 3.651655 4.517674 12.162330 2.547829 18 C 1.379048 6.023131 7.795243 6.865112 4.408485 19 C 6.841125 5.095154 4.850945 14.178277 3.864487 20 C 6.813195 4.640981 4.975600 13.519015 3.842108 21 C 6.042148 2.199896 1.322903 12.284064 3.533339 22 C 2.313749 6.499828 7.978137 7.767720 4.790059 23 C 7.379493 5.254581 5.111327 14.444938 4.328791 24 C 2.457353 6.731586 8.659798 5.389628 5.511436 25 C 6.437524 1.321988 1.355175 11.788189 4.084863 26 C 3.735591 7.966072 9.809837 4.831766 6.814768 27 C 2.838812 6.452360 8.555213 4.833234 5.539424 28 C 4.872915 8.810316 10.734164 3.509116 7.906570 29 C 4.221538 7.463724 9.596567 3.510561 6.832809 30 C 5.068342 8.587479 10.637999 2.595271 7.915584 31 C 6.469702 9.717137 11.783356 1.159827 9.236671 32 H 3.327569 4.962341 5.977440 10.938610 2.141267 33 H 2.953638 2.718884 4.199690 9.349421 2.163695 34 H 3.978887 3.304609 3.917324 10.979144 2.197513 35 H 2.804703 5.331902 7.108637 9.339607 2.827952 36 H 4.066920 5.511169 6.830764 11.085363 2.770619 37 H 3.275105 6.411632 7.883359 10.192924 3.500308 38 H 3.765300 1.996142 4.086641 9.639125 1.934735 39 H 5.243140 3.552161 4.839664 11.457846 2.711172 40 H 7.577122 5.915339 5.373668 15.021298 4.726319 41 H 7.552835 5.227850 5.582032 13.926100 4.710897 42 H 6.366247 3.227668 2.152016 12.879514 3.923531 43 H 3.356132 7.347510 8.724717 7.732917 5.806315 44 H 7.160563 2.101074 2.149841 11.988166 4.924122 45 H 4.091046 8.424230 10.120858 5.633836 7.123523 46 H 2.468022 5.638176 7.807945 5.651741 4.735038 47 H 5.836215 9.791406 11.655531 3.490588 8.895299 48 H 4.853900 7.547578 9.735338 3.492850 7.145005 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532114 3.909993 3.078111 0.000000 15 C 1.507329 2.897080 3.869496 2.494697 0.000000 16 C 3.169946 3.087171 1.393689 3.847570 4.491771 17 C 3.562863 3.641473 1.394819 3.623486 4.909770 18 C 3.672238 4.402781 5.887661 4.292493 2.217508 19 C 4.449368 4.387758 2.448824 4.869615 5.830854 20 C 4.740698 4.801025 2.438337 4.686300 6.165439 21 C 4.828557 2.528758 3.455042 6.032548 5.410087 22 C 3.915560 4.544745 6.179271 4.770783 2.436449 23 C 5.074581 5.075570 2.792875 5.197093 6.527616 24 C 4.939419 5.511989 7.017439 5.350464 3.585204 25 C 5.612333 3.474294 4.081729 6.530767 6.170853 26 C 6.159593 6.691752 8.323206 6.587718 4.722713 27 C 5.221367 5.696073 7.002993 5.436085 4.123584 28 C 7.352502 7.803612 9.419784 7.672029 5.972104 29 C 6.582593 6.965275 8.270780 6.703702 5.508376 30 C 7.535453 7.923771 9.398119 7.723663 6.301570 31 C 8.916110 9.246835 10.699521 9.037512 7.718825 32 H 1.093567 2.823435 2.632581 2.150535 2.110573 33 H 2.842564 1.091703 3.462093 4.180641 2.622266 34 H 2.744912 1.089057 2.864844 4.224335 3.064513 35 H 2.166401 4.186604 3.544980 1.090471 2.752861 36 H 2.171144 4.246145 2.707709 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726524 38 H 3.223697 2.422518 2.716317 3.776985 3.753579 39 H 3.747118 3.882959 2.129605 3.621576 4.933985 40 H 5.163912 5.067191 3.424239 5.653258 6.474375 41 H 5.620680 5.709982 3.422457 5.386040 7.020783 42 H 4.985388 2.864712 3.750274 6.271225 5.563173 43 H 4.950675 5.415567 7.178688 5.814341 3.496193 44 H 6.468057 4.457379 4.879941 7.254391 7.021525 45 H 6.339461 6.911422 8.605114 6.862651 4.847043 46 H 4.575691 5.048247 6.140516 4.718245 3.721253 47 H 8.288948 8.730183 10.411781 8.629164 6.866651 48 H 7.048918 7.364399 8.505953 7.056839 6.141194 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627968 6.794393 0.000000 19 C 1.383786 2.782825 7.989663 0.000000 20 C 2.755757 1.390590 8.133055 2.424285 0.000000 21 C 3.503136 4.153030 6.830212 4.224694 4.786068 22 C 6.652384 7.277869 1.367467 8.007324 8.547399 23 C 2.365087 2.384347 8.633151 1.386047 1.385025 24 C 7.896802 7.766724 1.475716 9.250556 9.139630 25 C 4.675768 4.180471 7.306998 5.288278 4.842663 26 C 9.120811 9.131342 2.510310 10.486273 10.498651 27 C 8.067684 7.524267 2.483250 9.374608 8.902696 28 C 10.308929 10.119093 3.780647 11.667214 11.499406 29 C 9.385749 8.689209 3.762905 10.674536 10.056103 30 C 10.429300 9.923379 4.269877 11.754475 11.300957 31 C 11.776656 11.142505 5.705297 13.086862 12.509682 32 H 2.753434 3.844324 4.310442 3.981219 4.814153 33 H 4.137566 4.473236 3.609990 5.461309 5.725486 34 H 2.924516 4.163914 4.685057 4.205073 5.162257 35 H 4.573155 3.832826 4.106378 5.595520 4.991232 36 H 3.389144 2.998899 5.355536 4.175110 3.850425 37 H 4.567137 4.625701 4.322655 5.534445 5.580564 38 H 3.998042 2.878849 4.908505 5.047146 4.192688 39 H 3.350037 1.083006 6.583921 3.865787 2.146102 40 H 2.151686 3.865191 8.644959 1.082420 3.409506 41 H 3.838781 2.163384 8.899943 3.399324 1.083099 42 H 3.403215 4.637624 7.079734 4.051970 5.151375 43 H 7.569214 8.314960 2.211931 8.913807 9.571531 44 H 5.560402 4.719847 8.034847 6.055905 5.273241 45 H 9.259943 9.533220 2.740590 10.625847 10.873236 46 H 7.289256 6.552388 2.671271 8.554106 7.922546 47 H 11.249150 11.154620 4.655520 12.615051 12.532638 48 H 9.710420 8.759424 4.630188 10.945427 10.094110 21 22 23 24 25 21 C 0.000000 22 C 6.879711 0.000000 23 C 4.794260 8.841028 0.000000 24 C 7.831691 2.538569 9.780703 0.000000 25 C 2.090241 7.712171 5.337696 8.008315 0.000000 26 C 8.956317 3.033326 11.088179 1.400292 9.210051 27 C 7.899136 3.763343 9.717087 1.400087 7.713802 28 C 9.984858 4.413438 12.185817 2.421515 10.026701 29 C 9.045103 4.946597 10.946913 2.421522 8.666654 30 C 10.026028 5.209405 12.123477 2.794359 9.781416 31 C 11.257016 6.620919 13.394931 4.229802 10.860574 32 H 4.832044 4.222210 4.842539 5.693606 5.970139 33 H 3.240698 3.837316 6.111862 4.603680 3.883706 34 H 2.645461 4.506820 5.150960 5.941784 4.135717 35 H 6.340954 4.877895 5.741588 4.913144 6.511714 36 H 6.021096 5.792353 4.342327 6.410440 6.494739 37 H 6.910492 4.659015 5.957930 5.393333 7.551697 38 H 3.707480 5.653477 5.091708 5.580997 3.188971 39 H 4.605853 7.257925 3.369882 7.385674 4.197515 40 H 4.711239 8.512579 2.161110 9.970312 6.014891 41 H 5.593949 9.417493 2.143793 9.809655 5.321468 42 H 1.080347 6.925059 4.875356 8.200761 3.149627 43 H 7.618084 1.079845 9.810921 2.943217 8.516105 44 H 3.134324 8.550970 5.900625 8.600392 1.080344 45 H 9.173150 2.746512 11.342641 2.161853 9.651662 46 H 7.210158 4.023736 8.801614 2.145956 6.906310 47 H 10.885102 5.077510 13.182004 3.404454 10.989000 48 H 9.312473 5.884867 11.087677 3.404658 8.695788 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805049 6.145928 8.074121 7.524357 8.389760 33 H 5.744730 4.810742 6.817054 6.048039 6.948029 34 H 7.008020 6.345536 8.214011 7.654732 8.499832 35 H 6.208025 4.753230 7.158083 5.933535 7.041436 36 H 7.668599 6.415662 8.736038 7.653696 8.731077 37 H 6.494420 5.650563 7.607827 6.897192 7.785078 38 H 6.940078 5.166879 7.779488 6.241431 7.477366 39 H 8.778623 6.965434 9.658683 8.037778 9.330828 40 H 11.148107 10.201869 12.377761 11.529016 12.553623 41 H 11.191358 9.445581 12.119488 10.520480 11.815850 42 H 9.257189 8.434546 10.368243 9.638438 10.542347 43 H 2.931357 4.299561 4.260161 5.300623 5.284878 44 H 9.805601 8.155541 10.514844 8.989065 10.142740 45 H 1.084376 3.401791 2.132086 3.872258 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394177 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261779 3.316126 0.000000 34 H 9.863789 2.595876 1.778730 0.000000 35 H 8.290705 3.058536 4.274443 4.726637 0.000000 36 H 10.018343 2.494292 4.741463 4.533668 1.776111 37 H 9.103961 2.475914 4.896143 4.856739 1.774527 38 H 8.643495 4.034869 2.566634 3.477956 3.475486 39 H 10.481066 4.297683 4.508463 4.620046 3.511437 40 H 13.912681 4.513631 6.141317 4.679875 6.473335 41 H 12.961101 5.788883 6.573285 6.162821 5.544998 42 H 11.821774 4.754462 3.634864 2.541871 6.739240 43 H 6.625177 5.158061 4.668435 5.281197 5.936034 44 H 11.126495 6.907392 4.773586 5.187332 7.119400 45 H 4.584069 6.830949 6.002408 7.062382 6.641879 46 H 4.598855 5.583464 4.264851 5.810408 3.948630 47 H 2.674810 8.949366 7.732854 9.072808 8.159148 48 H 2.675666 8.055519 6.498105 8.157975 6.177708 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975367 4.812362 0.000000 39 H 3.135351 4.678216 2.401712 0.000000 40 H 4.986883 6.192084 6.023743 4.948128 0.000000 41 H 4.510851 6.278301 4.741083 2.495395 4.297308 42 H 6.247473 7.042231 4.523980 5.261207 4.306511 43 H 6.831430 5.626121 6.641809 8.315980 9.351583 44 H 7.182067 8.308154 3.713300 4.573604 6.813142 45 H 7.950715 6.658894 7.493761 9.290991 11.199998 46 H 5.620667 5.092295 4.207835 5.937774 9.433598 47 H 9.705393 8.495308 8.826143 10.719879 13.288434 48 H 7.922163 7.343303 6.295865 8.002688 11.857140 41 42 43 44 45 41 H 0.000000 42 H 6.049620 0.000000 43 H 10.460682 7.595435 0.000000 44 H 5.553258 4.165320 9.357846 0.000000 45 H 11.635336 9.351923 2.297297 10.328813 0.000000 46 H 8.421683 7.814635 4.764765 7.318387 4.294074 47 H 13.172888 11.221980 4.718010 11.487159 2.455935 48 H 10.455784 9.999578 6.316589 8.894948 4.956298 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833378 0.0627950 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6009663168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5588274189 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2436 932. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3450 3027. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002871 -0.000001937 2 9 0.000000268 -0.000001878 -0.000000423 3 9 -0.000000265 0.000001556 0.000000161 4 8 -0.000000135 0.000001412 0.000000483 5 7 -0.000000059 -0.000000722 0.000002420 6 7 0.000000009 -0.000000322 -0.000001231 7 7 -0.000000138 0.000000164 0.000003376 8 7 0.000000173 -0.000000502 0.000004654 9 7 -0.000000238 0.000001730 -0.000000178 10 6 -0.000000065 0.000000128 0.000000171 11 6 0.000000014 -0.000000270 -0.000001476 12 6 0.000000137 -0.000001002 0.000001143 13 6 -0.000000159 0.000000502 0.000000075 14 6 -0.000000154 0.000000901 -0.000002558 15 6 0.000000134 -0.000001002 -0.000001469 16 6 0.000000150 -0.000000501 -0.000000161 17 6 -0.000000231 0.000001911 0.000000447 18 6 0.000000155 -0.000001198 -0.000001381 19 6 0.000000030 -0.000000182 -0.000000124 20 6 -0.000000338 0.000002275 0.000000381 21 6 0.000000555 -0.000001499 0.000003384 22 6 0.000000393 -0.000002634 -0.000001658 23 6 -0.000000132 0.000001218 0.000000143 24 6 0.000000099 -0.000000631 -0.000001142 25 6 0.000000005 0.000000439 0.000004403 26 6 0.000000225 -0.000001445 -0.000001538 27 6 -0.000000117 0.000000872 -0.000000570 28 6 0.000000085 -0.000000855 -0.000001342 29 6 -0.000000129 0.000001442 -0.000000160 30 6 -0.000000032 0.000000637 -0.000000700 31 6 -0.000000313 0.000001099 -0.000000295 32 1 0.000000177 -0.000001158 -0.000001817 33 1 0.000000166 -0.000001229 0.000001329 34 1 0.000000305 -0.000002112 0.000000805 35 1 -0.000000279 0.000001773 -0.000002210 36 1 -0.000000216 0.000001413 -0.000002530 37 1 -0.000000116 0.000000573 -0.000003640 38 1 -0.000000223 0.000001465 0.000001493 39 1 -0.000000408 0.000002706 0.000000552 40 1 0.000000145 -0.000001022 -0.000000312 41 1 -0.000000493 0.000003371 0.000000593 42 1 0.000000352 -0.000002307 0.000002960 43 1 0.000000504 -0.000003523 -0.000001797 44 1 -0.000000158 0.000001318 0.000005248 45 1 0.000000346 -0.000002534 -0.000001996 46 1 -0.000000219 0.000001448 -0.000000245 47 1 0.000000192 -0.000001485 -0.000001546 48 1 -0.000000374 0.000002531 0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005248 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000593 RMS 0.000000133 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities 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 18 108 DE= -3.05D-11 DEPred=-2.50D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00074 0.00263 0.00330 0.00564 0.00709 Eigenvalues --- 0.00936 0.01094 0.01123 0.01502 0.01584 Eigenvalues --- 0.01779 0.01898 0.01961 0.02099 0.02107 Eigenvalues --- 0.02151 0.02164 0.02188 0.02198 0.02212 Eigenvalues --- 0.02215 0.02222 0.02229 0.02253 0.02267 Eigenvalues --- 0.02278 0.02285 0.02332 0.02350 0.02496 Eigenvalues --- 0.02536 0.02791 0.02929 0.03248 0.03940 Eigenvalues --- 0.04993 0.05137 0.05316 0.05487 0.05620 Eigenvalues --- 0.05704 0.06038 0.06394 0.06501 0.07279 Eigenvalues --- 0.07902 0.08389 0.08706 0.09363 0.12425 Eigenvalues --- 0.14031 0.14976 0.15215 0.15933 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16008 0.16019 Eigenvalues --- 0.16056 0.16128 0.16138 0.16314 0.17160 Eigenvalues --- 0.17724 0.19608 0.21163 0.21919 0.22214 Eigenvalues --- 0.22791 0.23104 0.23301 0.24024 0.24244 Eigenvalues --- 0.24271 0.24721 0.24938 0.25034 0.25219 Eigenvalues --- 0.25417 0.25958 0.26070 0.26578 0.27674 Eigenvalues --- 0.28643 0.29287 0.29830 0.31135 0.32284 Eigenvalues --- 0.32542 0.33080 0.33831 0.34506 0.34546 Eigenvalues --- 0.34633 0.34695 0.34881 0.35059 0.35252 Eigenvalues --- 0.35476 0.35480 0.35488 0.35602 0.35654 Eigenvalues --- 0.35713 0.35824 0.36008 0.36069 0.36326 Eigenvalues --- 0.36557 0.40121 0.42048 0.42239 0.42541 Eigenvalues --- 0.42993 0.43518 0.44355 0.45864 0.46185 Eigenvalues --- 0.46722 0.47061 0.47630 0.47798 0.47892 Eigenvalues --- 0.48244 0.48833 0.49836 0.50371 0.52084 Eigenvalues --- 0.52527 0.53591 0.55033 0.56404 0.61057 Eigenvalues --- 0.64308 0.66393 1.28117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-4.53526650D-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: 0.34563 0.65437 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 -0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 -0.00000 0.00000 -0.00000 2.56091 R15 2.19176 0.00000 -0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 -0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 -0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 0.00000 0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 -0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61925 0.00000 -0.00000 0.00000 0.00000 2.61925 R35 2.04548 0.00000 -0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 0.00000 -0.00000 0.00000 0.00000 2.04676 R38 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 0.00000 0.00000 2.64617 R41 2.64578 0.00000 -0.00000 0.00000 0.00000 2.64578 R42 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 0.00000 0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 -0.00000 0.00000 0.00000 2.64509 R48 2.04846 -0.00000 -0.00000 0.00000 0.00000 2.04846 R49 2.64407 -0.00000 -0.00000 0.00000 0.00000 2.64407 R50 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 -0.00000 -0.00000 0.00000 -0.00000 2.71260 A1 1.56136 0.00000 0.00000 -0.00000 0.00000 1.56136 A2 1.87569 0.00000 -0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 -0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 0.00000 0.00000 -0.00000 0.00000 1.91070 A5 2.26821 0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 -0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 -0.00000 -0.00000 0.00000 0.00000 1.87538 A10 1.90163 -0.00000 -0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 -0.00000 -0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 -0.00000 0.00000 0.00000 1.92178 A15 1.94445 -0.00000 -0.00000 0.00000 0.00000 1.94445 A16 1.95992 0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85630 0.00000 0.00000 -0.00000 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0.00001 0.00001 1.20341 D44 -0.90347 -0.00000 -0.00000 0.00001 0.00001 -0.90347 D45 -0.88602 -0.00000 -0.00000 0.00001 0.00001 -0.88601 D46 -2.97005 0.00000 -0.00000 0.00001 0.00001 -2.97004 D47 1.20626 0.00000 -0.00000 0.00001 0.00001 1.20626 D48 -3.06601 0.00000 0.00000 0.00001 0.00001 -3.06600 D49 0.07039 0.00000 0.00000 0.00001 0.00002 0.07041 D50 1.15480 0.00000 0.00000 0.00001 0.00001 1.15481 D51 -1.99198 0.00000 0.00000 0.00001 0.00001 -1.99197 D52 -0.96379 -0.00000 0.00000 0.00001 0.00001 -0.96378 D53 2.17261 -0.00000 0.00000 0.00001 0.00002 2.17262 D54 1.11837 0.00000 0.00000 0.00000 0.00000 1.11837 D55 -0.98361 0.00000 0.00000 0.00000 0.00000 -0.98361 D56 -3.07212 0.00000 0.00000 0.00000 0.00000 -3.07212 D57 -1.07085 -0.00000 -0.00000 0.00000 0.00000 -1.07084 D58 3.11035 -0.00000 -0.00000 0.00000 0.00000 3.11036 D59 1.02184 -0.00000 -0.00000 0.00000 0.00000 1.02185 D60 -3.12354 0.00000 0.00000 0.00000 0.00000 -3.12354 D61 1.05766 0.00000 0.00000 0.00000 0.00000 1.05766 D62 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0.00000 0.00000 -3.13696 D81 0.00061 0.00000 0.00000 0.00000 0.00000 0.00061 D82 -3.14092 0.00000 -0.00000 0.00000 0.00000 -3.14092 D83 3.13442 -0.00000 -0.00000 -0.00000 -0.00000 3.13442 D84 -0.00711 -0.00000 -0.00000 0.00000 0.00000 -0.00711 D85 0.00341 -0.00000 -0.00000 -0.00000 -0.00000 0.00341 D86 -3.12311 0.00000 0.00000 -0.00000 0.00000 -3.12311 D87 3.13051 -0.00000 -0.00000 -0.00000 -0.00000 3.13051 D88 0.00399 0.00000 0.00000 -0.00000 -0.00000 0.00398 D89 -2.92820 0.00000 0.00001 -0.00001 0.00000 -2.92819 D90 0.21509 0.00000 0.00001 -0.00001 0.00000 0.21510 D91 0.22841 0.00000 0.00001 -0.00001 0.00000 0.22841 D92 -2.91148 0.00000 0.00001 -0.00001 0.00000 -2.91148 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 D95 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D96 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D97 3.13973 -0.00000 -0.00000 0.00000 0.00000 3.13973 D98 -0.00241 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00087 D117 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 -0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.712545D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758876 -1.708893 2.595351 2 9 0 -3.549895 -0.981832 1.771366 3 9 0 -6.992981 -0.952884 -1.393262 4 8 0 -0.814897 0.231200 -1.270381 5 7 0 -2.111720 2.017689 0.699441 6 7 0 1.553705 -1.055953 0.250842 7 7 0 -1.844024 2.724635 -0.423027 8 7 0 -3.651455 3.571102 0.627043 9 7 0 8.626133 1.001731 -1.667467 10 6 0 -1.512629 -0.224614 -0.138038 11 6 0 -0.879757 -1.584679 0.284806 12 6 0 -1.359963 0.815566 0.999481 13 6 0 -2.998399 -0.432612 -0.467554 14 6 0 -0.817422 -2.562687 -0.892899 15 6 0 0.487346 -1.413747 0.896243 16 6 0 -3.943221 -0.796291 0.490265 17 6 0 -3.470655 -0.255259 -1.767954 18 6 0 2.655981 -0.987372 1.076711 19 6 0 -5.286858 -0.977055 0.213088 20 6 0 -4.810292 -0.426563 -2.099270 21 6 0 -3.195459 2.528525 1.301708 22 6 0 2.413450 -1.305282 2.384410 23 6 0 -5.696584 -0.784494 -1.096940 24 6 0 3.950455 -0.574597 0.500785 25 6 0 -2.794244 3.643724 -0.420055 26 6 0 5.148893 -0.723916 1.209493 27 6 0 3.985175 -0.018240 -0.783546 28 6 0 6.353250 -0.318208 0.657539 29 6 0 5.184395 0.388942 -1.346580 30 6 0 6.374173 0.241658 -0.625165 31 6 0 7.619623 0.661820 -1.202067 32 1 0 -1.533297 -2.001982 1.055930 33 1 0 -0.304777 1.077916 1.097308 34 1 0 -1.724080 0.427684 1.949751 35 1 0 -0.155890 -2.177021 -1.669277 36 1 0 -1.812399 -2.713196 -1.318471 37 1 0 -0.436376 -3.529173 -0.554844 38 1 0 -1.006754 1.179330 -1.369388 39 1 0 -2.756418 0.018022 -2.534821 40 1 0 -5.984389 -1.255913 0.992396 41 1 0 -5.164706 -0.286488 -3.113111 42 1 0 -3.603642 2.118391 2.214027 43 1 0 3.097922 -1.312048 3.219585 44 1 0 -2.863504 4.390503 -1.197658 45 1 0 5.150311 -1.171844 2.197030 46 1 0 3.058069 0.092211 -1.333375 47 1 0 7.277056 -0.438469 1.211771 48 1 0 5.203473 0.821477 -2.340451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446693 0.000000 3 F 8.750536 4.676596 0.000000 4 O 4.602674 4.266601 6.291730 0.000000 5 N 5.071708 3.494925 6.085262 2.958630 0.000000 6 N 2.560235 5.325807 8.703996 3.095345 4.804567 7 N 5.961700 4.632845 6.401348 2.827425 1.353280 8 N 7.155669 4.695635 5.976108 4.775062 2.188404 9 N 9.349483 12.806864 15.743330 9.480741 11.042460 10 C 3.851524 2.893035 5.669234 1.405986 2.467429 11 C 2.835343 3.114951 6.370760 2.391700 3.829714 12 C 3.661854 2.936366 6.370520 2.406419 1.449229 13 C 5.012724 2.370349 4.133316 2.419268 2.855180 14 C 3.921934 4.130837 6.401512 2.819274 5.019024 15 C 1.745797 4.153517 7.836422 3.015948 4.309134 16 C 5.232013 1.352905 3.587928 3.733902 3.364021 17 C 6.248234 3.613997 3.610243 2.745409 3.619535 18 C 2.534929 6.244635 9.960141 4.363570 5.648336 19 C 6.539241 2.333515 2.343459 4.864051 4.391644 20 C 7.395909 4.108375 2.353634 4.133145 4.592324 21 C 5.938518 3.559327 5.814142 4.190515 1.340958 22 C 1.716103 6.003493 10.142777 5.112778 5.861606 23 C 7.494031 3.588090 1.340450 4.989246 4.891877 24 C 3.982463 7.618101 11.112574 5.147321 6.596164 25 C 7.097031 5.173886 6.301216 4.035615 2.088803 26 C 4.707763 8.720730 12.419817 6.529075 7.777729 27 C 4.968326 8.014572 11.034728 4.831141 6.596696 28 C 6.081623 9.987657 13.517784 7.443189 8.781452 29 C 6.286887 9.374883 12.251169 6.001849 7.750633 30 C 6.760764 10.282384 13.442385 7.217974 8.770362 31 C 8.192101 11.674803 14.702789 8.445782 10.007655 32 H 2.776649 2.370490 6.075138 3.303773 4.076691 33 H 3.337933 3.902270 7.420186 2.565756 2.075215 34 H 3.338687 2.313473 6.390855 3.351785 2.059529 35 H 4.386684 4.978531 6.951295 2.528425 5.199201 36 H 4.789372 3.945073 5.471994 3.109146 5.151974 37 H 3.829592 4.646956 7.094313 3.846514 5.928549 38 H 5.213295 4.582851 6.354669 0.972400 2.490753 39 H 6.454316 4.491387 4.493804 2.326748 3.856780 40 H 6.945955 2.570734 2.607767 5.835693 5.079356 41 H 8.348569 5.191265 2.597027 4.752315 5.400510 42 H 5.815933 3.132127 5.825194 4.845584 2.128366 43 H 2.453219 6.811743 11.101066 6.152362 6.676724 44 H 8.044327 6.176424 6.755932 4.637012 3.129602 45 H 4.442047 8.712685 12.664821 7.040964 8.071741 46 H 4.895421 7.379578 10.105415 3.875971 5.879330 47 H 6.783431 10.855010 14.514984 8.490538 9.718246 48 H 7.107697 9.837703 12.361189 6.141193 8.011486 6 7 8 9 10 6 N 0.000000 7 N 5.127525 0.000000 8 N 6.974586 2.255207 0.000000 9 N 7.611387 10.683690 12.751691 0.000000 10 C 3.200744 2.981461 4.423503 10.326548 0.000000 11 C 2.490471 4.472250 5.863575 10.043049 1.558557 12 C 3.542951 2.429483 3.603141 10.337765 1.548945 13 C 4.650409 3.361960 4.201708 11.773992 1.536019 14 C 3.033256 5.406521 6.925701 10.123526 2.553373 15 C 1.296797 4.929702 6.484663 8.868315 2.546306 16 C 5.508262 4.199720 4.379264 12.879339 2.574754 17 C 5.473651 3.651647 4.517713 12.162336 2.547829 18 C 1.379047 6.023143 7.795231 6.865112 4.408483 19 C 6.841123 5.095121 4.850942 14.178272 3.864487 20 C 6.813194 4.640968 4.975642 13.519023 3.842108 21 C 6.042132 2.199896 1.322902 12.284020 3.533349 22 C 2.313749 6.499848 7.978128 7.767719 4.790061 23 C 7.379492 5.254556 5.111348 14.444941 4.328791 24 C 2.457353 6.731593 8.659780 5.389628 5.511431 25 C 6.437525 1.321988 1.355175 11.788180 4.084863 26 C 3.735590 7.966085 9.809819 4.831765 6.814765 27 C 2.838812 6.452356 8.555189 4.833234 5.539416 28 C 4.872915 8.810325 10.734141 3.509115 7.906565 29 C 4.221538 7.463718 9.596539 3.510562 6.832800 30 C 5.068342 8.587479 10.637971 2.595271 7.915577 31 C 6.469702 9.717135 11.783325 1.159827 9.236664 32 H 3.327570 4.962335 5.977440 10.938611 2.141267 33 H 2.953618 2.718894 4.199688 9.349382 2.163694 34 H 3.978862 3.304609 3.917321 10.979103 2.197514 35 H 2.804704 5.331901 7.108655 9.339614 2.827955 36 H 4.066922 5.511155 6.830779 11.085370 2.770618 37 H 3.275114 6.411627 7.883368 10.192943 3.500308 38 H 3.765314 1.996144 4.086656 9.639134 1.934733 39 H 5.243139 3.552167 4.839716 11.457856 2.711172 40 H 7.577120 5.915302 5.373651 15.021291 4.726319 41 H 7.552835 5.227843 5.582086 13.926114 4.710897 42 H 6.366222 3.227667 2.152016 12.879453 3.923546 43 H 3.356132 7.347534 8.724707 7.732915 5.806318 44 H 7.160571 2.101073 2.149841 11.988172 4.924120 45 H 4.091045 8.424249 10.120844 5.633836 7.123522 46 H 2.468023 5.638165 7.807921 5.651742 4.735028 47 H 5.836215 9.791419 11.655509 3.490586 8.895295 48 H 4.853900 7.547565 9.735307 3.492851 7.144995 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526252 2.528757 0.000000 14 C 1.532115 3.909993 3.078116 0.000000 15 C 1.507330 2.897075 3.869494 2.494697 0.000000 16 C 3.169950 3.087168 1.393689 3.847586 4.491770 17 C 3.562855 3.641481 1.394819 3.623478 4.909767 18 C 3.672238 4.402766 5.887658 4.292494 2.217508 19 C 4.449369 4.387757 2.448824 4.869629 5.830851 20 C 4.740691 4.801032 2.438337 4.686295 6.165435 21 C 4.828562 2.528758 3.455062 6.032562 5.410080 22 C 3.915560 4.544741 6.179269 4.770781 2.436449 23 C 5.074578 5.075574 2.792875 5.197097 6.527612 24 C 4.939419 5.511968 7.017436 5.350468 3.585204 25 C 5.612333 3.474294 4.081721 6.530769 6.170858 26 C 6.159593 6.691735 8.323204 6.587720 4.722713 27 C 5.221367 5.696044 7.002990 5.436094 4.123584 28 C 7.352501 7.803591 9.419781 7.672033 5.972104 29 C 6.582594 6.965244 8.270777 6.703712 5.508377 30 C 7.535453 7.923743 9.398116 7.723670 6.301570 31 C 8.916110 9.246805 10.699518 9.037520 7.718825 32 H 1.093567 2.823438 2.632575 2.150535 2.110572 33 H 2.842565 1.091703 3.462093 4.180637 2.622265 34 H 2.744909 1.089057 2.864850 4.224335 3.064498 35 H 2.166401 4.186602 3.544991 1.090471 2.752859 36 H 2.171144 4.246146 2.707715 1.092585 3.447078 37 H 2.163945 4.705921 4.019984 1.092507 2.726525 38 H 3.223699 2.422524 2.716305 3.776981 3.753594 39 H 3.747106 3.882970 2.129605 3.621557 4.933981 40 H 5.163917 5.067188 3.424239 5.653277 6.474373 41 H 5.620670 5.709992 3.422457 5.386029 7.020778 42 H 4.985395 2.864711 3.750308 6.271244 5.563159 43 H 4.950675 5.415564 7.178686 5.814339 3.496193 44 H 6.468056 4.457379 4.879927 7.254391 7.021534 45 H 6.339460 6.911410 8.605112 6.862649 4.847042 46 H 4.575691 5.048214 6.140512 4.718256 3.721253 47 H 8.288948 8.730164 10.411779 8.629166 6.866650 48 H 7.048918 7.364365 8.505950 7.056852 6.141195 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627963 6.794393 0.000000 19 C 1.383785 2.782824 7.989658 0.000000 20 C 2.755758 1.390590 8.133055 2.424285 0.000000 21 C 3.503140 4.153072 6.830190 4.224706 4.786114 22 C 6.652378 7.277868 1.367467 8.007316 8.547396 23 C 2.365087 2.384346 8.633148 1.386048 1.385025 24 C 7.896796 7.766726 1.475716 9.250551 9.139632 25 C 4.675742 4.180482 7.307004 5.288250 4.842669 26 C 9.120805 9.131344 2.510310 10.486268 10.498652 27 C 8.067678 7.524270 2.483250 9.374604 8.902701 28 C 10.308922 10.119096 3.780647 11.667208 11.499409 29 C 9.385742 8.689214 3.762905 10.674533 10.056110 30 C 10.429293 9.923383 4.269877 11.754470 11.300963 31 C 11.776648 11.142510 5.705297 13.086857 12.509689 32 H 2.753435 3.844310 4.310442 3.981215 4.814138 33 H 4.137564 4.473239 3.609976 5.461308 5.725490 34 H 2.924518 4.163924 4.685030 4.205078 5.162268 35 H 4.573174 3.832829 4.106376 5.595538 4.991237 36 H 3.389167 2.998884 5.355537 4.175131 3.850415 37 H 4.567150 4.625689 4.322660 5.534456 5.580553 38 H 3.998028 2.878838 4.908525 5.047130 4.192675 39 H 3.350037 1.083006 6.583923 3.865787 2.146103 40 H 2.151686 3.865191 8.644953 1.082420 3.409505 41 H 3.838781 2.163384 8.899943 3.399324 1.083099 42 H 3.403240 4.637680 7.079698 4.052007 5.151440 43 H 7.569207 8.314959 2.211931 8.913797 9.571527 44 H 5.560369 4.719849 8.034862 6.055867 5.273235 45 H 9.259937 9.533220 2.740590 10.625840 10.873236 46 H 7.289250 6.552391 2.671270 8.554103 7.922552 47 H 11.249143 11.154623 4.655520 12.615045 12.532641 48 H 9.710414 8.759429 4.630189 10.945425 10.094119 21 22 23 24 25 21 C 0.000000 22 C 6.879693 0.000000 23 C 4.794292 8.841022 0.000000 24 C 7.831662 2.538569 9.780702 0.000000 25 C 2.090241 7.712183 5.337683 8.008317 0.000000 26 C 8.956288 3.033326 11.088177 1.400292 9.210056 27 C 7.899101 3.763342 9.717089 1.400087 7.713795 28 C 9.984823 4.413437 12.185817 2.421515 10.026703 29 C 9.045064 4.946596 10.946916 2.421522 8.666644 30 C 10.025989 5.209404 12.123478 2.794359 9.781411 31 C 11.256974 6.620918 13.394933 4.229802 10.860567 32 H 4.832047 4.222210 4.842529 5.693606 5.970135 33 H 3.240692 3.837320 6.111864 4.603655 3.883710 34 H 2.645458 4.506800 5.150970 5.941751 4.135715 35 H 6.340969 4.877890 5.741602 4.913145 6.511723 36 H 6.021115 5.792352 4.342334 6.410443 6.494736 37 H 6.910501 4.659014 5.957929 5.393344 7.551699 38 H 3.707494 5.653503 5.091693 5.581014 3.188980 39 H 4.605902 7.257927 3.369882 7.385678 4.197544 40 H 4.711239 8.512569 2.161109 9.970306 6.014855 41 H 5.594003 9.417491 2.143793 9.809659 5.321485 42 H 1.080347 6.925024 4.875413 8.200717 3.149627 43 H 7.618063 1.079845 9.810914 2.943216 8.516118 44 H 3.134324 8.550990 5.900599 8.600405 1.080344 45 H 9.173124 2.746512 11.342637 2.161853 9.651673 46 H 7.210124 4.023735 8.801617 2.145956 6.906299 47 H 10.885068 5.077510 13.182003 3.404454 10.989005 48 H 9.312432 5.884866 11.087682 3.404658 8.695773 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805050 6.145929 8.074121 7.524357 8.389760 33 H 5.744711 4.810703 6.817029 6.047998 6.947994 34 H 7.007990 6.345498 8.213977 7.654692 8.499794 35 H 6.208023 4.753238 7.158084 5.933543 7.041441 36 H 7.668600 6.415668 8.736041 7.653703 8.731082 37 H 6.494427 5.650581 7.607838 6.897212 7.785094 38 H 6.940098 5.166889 7.779506 6.241438 7.477378 39 H 8.778628 6.965440 9.658689 8.037786 9.330836 40 H 11.148100 10.201863 12.377753 11.529011 12.553616 41 H 11.191362 9.445589 12.119494 10.520491 11.815860 42 H 9.257141 8.434499 10.368190 9.638386 10.542292 43 H 2.931357 4.299560 4.260160 5.300622 5.284877 44 H 9.805619 8.155545 10.514860 8.989068 10.142748 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261742 3.316134 0.000000 34 H 9.863749 2.595879 1.778730 0.000000 35 H 8.290712 3.058536 4.274433 4.726634 0.000000 36 H 10.018349 2.494294 4.741460 4.533674 1.776111 37 H 9.103979 2.475912 4.896141 4.856737 1.774528 38 H 8.643505 4.034868 2.566641 3.477961 3.475485 39 H 10.481075 4.297666 4.508468 4.620057 3.511428 40 H 13.912674 4.513632 6.141316 4.679878 6.473357 41 H 12.961113 5.788865 6.573290 6.162834 5.544999 42 H 11.821716 4.754470 3.634853 2.541867 6.739259 43 H 6.625175 5.158061 4.668441 5.281178 5.936029 44 H 11.126502 6.907385 4.773592 5.187331 7.119408 45 H 4.584069 6.830948 6.002399 7.062357 6.641873 46 H 4.598855 5.583463 4.264806 5.810370 3.948642 47 H 2.674809 8.949367 7.732833 9.072776 8.159147 48 H 2.675666 8.055519 6.498059 8.157934 6.177721 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975351 4.812361 0.000000 39 H 3.135320 4.678194 2.401707 0.000000 40 H 4.986911 6.192101 6.023727 4.948128 0.000000 41 H 4.510833 6.278284 4.741072 2.495395 4.297308 42 H 6.247505 7.042244 4.523995 5.261264 4.306538 43 H 6.831428 5.626119 6.641837 8.315983 9.351571 44 H 7.182058 8.308154 3.713306 4.573627 6.813095 45 H 7.950714 6.658895 7.493785 9.290994 11.199989 46 H 5.620675 5.092316 4.207839 5.937781 9.433594 47 H 9.705395 8.495317 8.826163 10.719885 13.288426 48 H 7.922172 7.343326 6.295866 8.002698 11.857136 41 42 43 44 45 41 H 0.000000 42 H 6.049692 0.000000 43 H 10.460680 7.595394 0.000000 44 H 5.553264 4.165320 9.357869 0.000000 45 H 11.635336 9.351878 2.297298 10.328836 0.000000 46 H 8.421693 7.814592 4.764764 7.318385 4.294074 47 H 13.172894 11.221926 4.718010 11.487178 2.455935 48 H 10.455798 9.999526 6.316588 8.894944 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833377 0.0627951 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6012977155 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5591588310 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 0.000002 0.000002 Rot= 1.000000 -0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3156 2854. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3122 594. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000401 -0.000002833 -0.000001859 2 9 0.000000260 -0.000001930 -0.000000340 3 9 -0.000000461 0.000001551 0.000000076 4 8 -0.000000373 0.000001391 0.000000384 5 7 -0.000000041 -0.000000639 0.000002817 6 7 -0.000000171 -0.000000384 -0.000001172 7 7 -0.000000077 0.000000424 0.000003433 8 7 0.000000114 -0.000000655 0.000004320 9 7 -0.000000333 0.000001650 -0.000000183 10 6 -0.000000024 0.000000152 0.000000258 11 6 0.000000137 -0.000000311 -0.000001425 12 6 0.000000176 -0.000001103 0.000000998 13 6 -0.000000152 0.000000405 0.000000312 14 6 -0.000000191 0.000001029 -0.000002436 15 6 0.000000153 -0.000000959 -0.000001699 16 6 0.000000362 -0.000000446 -0.000000385 17 6 -0.000000315 0.000001962 0.000000294 18 6 0.000000397 -0.000001144 -0.000001226 19 6 -0.000000352 -0.000000218 -0.000000406 20 6 -0.000000307 0.000002293 0.000000338 21 6 0.000000420 -0.000001675 0.000003252 22 6 0.000000349 -0.000002606 -0.000001765 23 6 0.000000188 0.000001149 0.000000551 24 6 0.000000030 -0.000000675 -0.000001219 25 6 0.000000095 0.000000593 0.000004405 26 6 0.000000104 -0.000001326 -0.000001584 27 6 -0.000000125 0.000000721 -0.000000363 28 6 0.000000112 -0.000000751 -0.000001464 29 6 -0.000000079 0.000001389 -0.000000241 30 6 -0.000000129 0.000000523 -0.000000552 31 6 -0.000000055 0.000001238 -0.000000365 32 1 0.000000166 -0.000001219 -0.000001792 33 1 0.000000174 -0.000001175 0.000001307 34 1 0.000000327 -0.000002077 0.000000782 35 1 -0.000000297 0.000001750 -0.000002214 36 1 -0.000000271 0.000001395 -0.000002569 37 1 -0.000000095 0.000000543 -0.000003663 38 1 -0.000000047 0.000001479 0.000001557 39 1 -0.000000379 0.000002778 0.000000572 40 1 0.000000228 -0.000001043 -0.000000296 41 1 -0.000000490 0.000003400 0.000000615 42 1 0.000000296 -0.000002408 0.000002982 43 1 0.000000495 -0.000003532 -0.000001799 44 1 -0.000000159 0.000001327 0.000005294 45 1 0.000000345 -0.000002474 -0.000001913 46 1 -0.000000226 0.000001411 -0.000000298 47 1 0.000000169 -0.000001423 -0.000001517 48 1 -0.000000351 0.000002451 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005294 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000076 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities 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 18 109 DE= 1.14D-11 DEPred=-4.71D-11 R=-2.41D-01 Trust test=-2.41D-01 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00156 0.00242 0.00345 0.00475 0.00668 Eigenvalues --- 0.00965 0.01009 0.01193 0.01494 0.01539 Eigenvalues --- 0.01791 0.01886 0.01969 0.02089 0.02101 Eigenvalues --- 0.02146 0.02157 0.02168 0.02196 0.02210 Eigenvalues --- 0.02214 0.02218 0.02226 0.02251 0.02264 Eigenvalues --- 0.02277 0.02285 0.02325 0.02337 0.02503 Eigenvalues --- 0.02540 0.02779 0.02852 0.03117 0.03926 Eigenvalues --- 0.04978 0.05181 0.05387 0.05572 0.05624 Eigenvalues --- 0.05712 0.05970 0.06345 0.06437 0.07198 Eigenvalues --- 0.07891 0.08387 0.08692 0.09352 0.12437 Eigenvalues --- 0.13672 0.14677 0.15263 0.15954 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16019 Eigenvalues --- 0.16054 0.16131 0.16175 0.16328 0.17112 Eigenvalues --- 0.17655 0.19468 0.20933 0.21617 0.22067 Eigenvalues --- 0.22716 0.22832 0.23312 0.23959 0.24207 Eigenvalues --- 0.24316 0.24695 0.24898 0.25026 0.25204 Eigenvalues --- 0.25598 0.25952 0.26051 0.26573 0.27530 Eigenvalues --- 0.28549 0.29341 0.29795 0.31245 0.32386 Eigenvalues --- 0.32509 0.33077 0.33665 0.34505 0.34548 Eigenvalues --- 0.34633 0.34692 0.34876 0.34974 0.35207 Eigenvalues --- 0.35481 0.35487 0.35496 0.35600 0.35665 Eigenvalues --- 0.35715 0.35864 0.36016 0.36106 0.36361 Eigenvalues --- 0.36379 0.40152 0.41980 0.42257 0.42461 Eigenvalues --- 0.42933 0.43537 0.44429 0.45912 0.46143 Eigenvalues --- 0.46713 0.47188 0.47648 0.47841 0.47885 Eigenvalues --- 0.48182 0.48732 0.49939 0.50317 0.52154 Eigenvalues --- 0.52525 0.53605 0.55060 0.56482 0.61043 Eigenvalues --- 0.64474 0.66064 1.28320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-9.66491579D-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= 1.55763885D-03 Quartic linear search produced a step of -0.67342. Iteration 1 RMS(Cart)= 0.00013689 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 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 -0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 -0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 -0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 0.00000 0.00000 0.00000 2.04758 R47 2.64509 -0.00000 -0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 -0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 -0.00000 0.00000 0.00000 2.64407 R50 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 0.00000 0.00000 0.00000 0.00001 1.87570 A3 2.09721 -0.00000 -0.00000 -0.00000 -0.00000 2.09720 A4 1.91070 0.00000 -0.00000 0.00000 0.00000 1.91070 A5 2.26821 0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 0.00000 0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 -0.00000 -0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 -0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 0.00000 -0.00000 0.00000 1.91008 A14 1.92178 -0.00000 -0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 -0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 0.00000 -0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 -0.00000 -0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 -0.00000 -0.00000 -0.00000 -0.00000 1.93250 A22 1.89715 -0.00000 -0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A25 1.94837 -0.00000 -0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 -0.00000 -0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 0.00000 -0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 -0.00000 -0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A31 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 -0.00000 -0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 -0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 -0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 -0.00000 0.00000 0.00000 1.98573 A37 2.11377 0.00000 -0.00000 -0.00000 -0.00000 2.11377 A38 2.18366 -0.00000 0.00000 0.00000 0.00000 2.18366 A39 2.08228 0.00000 0.00000 -0.00000 0.00000 2.08228 A40 2.04210 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15879 A42 2.13251 -0.00000 -0.00000 -0.00000 -0.00000 2.13251 A43 2.05890 -0.00000 0.00000 0.00000 0.00000 2.05890 A44 2.09175 0.00000 -0.00000 0.00000 0.00000 2.09175 A45 2.00355 -0.00000 -0.00000 0.00000 0.00000 2.00355 A46 2.07296 -0.00000 -0.00000 0.00000 0.00000 2.07296 A47 2.20659 0.00000 0.00000 -0.00001 -0.00000 2.20658 A48 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 A49 2.11199 -0.00000 -0.00000 -0.00000 -0.00000 2.11199 A50 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A51 2.06675 0.00000 0.00000 0.00000 0.00000 2.06676 A52 2.12037 0.00000 0.00000 -0.00000 0.00000 2.12037 A53 2.09606 -0.00000 -0.00000 -0.00000 -0.00000 2.09606 A54 1.92810 -0.00000 -0.00000 0.00000 0.00000 1.92810 A55 2.14125 0.00000 0.00000 -0.00000 -0.00000 2.14124 A56 2.21383 0.00000 -0.00000 0.00000 0.00000 2.21383 A57 1.92114 -0.00000 0.00000 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D117 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 0.00000 -0.00001 -0.00001 3.13338 D120 -0.00525 0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 -0.00000 0.00000 0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 -0.00000 -0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000855 0.000006 NO RMS Displacement 0.000137 0.000004 NO Predicted change in Energy=-6.849544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758885 -1.708852 2.595387 2 9 0 -3.549897 -0.981858 1.771379 3 9 0 -6.992985 -0.952931 -1.393247 4 8 0 -0.814903 0.231155 -1.270380 5 7 0 -2.111712 2.017702 0.699380 6 7 0 1.553700 -1.055955 0.250859 7 7 0 -1.843955 2.724632 -0.423081 8 7 0 -3.651415 3.571141 0.626902 9 7 0 8.626116 1.001773 -1.667459 10 6 0 -1.512636 -0.224631 -0.138027 11 6 0 -0.879762 -1.584686 0.284850 12 6 0 -1.359978 0.815575 0.999468 13 6 0 -2.998404 -0.432638 -0.467541 14 6 0 -0.817434 -2.562723 -0.892830 15 6 0 0.487344 -1.413737 0.896273 16 6 0 -3.943224 -0.796322 0.490277 17 6 0 -3.470664 -0.255283 -1.767940 18 6 0 2.655980 -0.987362 1.076722 19 6 0 -5.286861 -0.977095 0.213103 20 6 0 -4.810299 -0.426595 -2.099254 21 6 0 -3.195465 2.528564 1.301597 22 6 0 2.413458 -1.305247 2.384428 23 6 0 -5.696589 -0.784534 -1.096924 24 6 0 3.950449 -0.574587 0.500789 25 6 0 -2.794157 3.643739 -0.420160 26 6 0 5.148920 -0.724141 1.209392 27 6 0 3.985131 -0.017990 -0.783438 28 6 0 6.353275 -0.318423 0.657438 29 6 0 5.184346 0.389205 -1.346470 30 6 0 6.374159 0.241687 -0.625158 31 6 0 7.619606 0.661859 -1.202061 32 1 0 -1.533297 -2.001969 1.055988 33 1 0 -0.304791 1.077917 1.097313 34 1 0 -1.724120 0.427721 1.949739 35 1 0 -0.155923 -2.177067 -1.669232 36 1 0 -1.812416 -2.713259 -1.318379 37 1 0 -0.436365 -3.529194 -0.554759 38 1 0 -1.006719 1.179294 -1.369388 39 1 0 -2.756430 0.018004 -2.534807 40 1 0 -5.984387 -1.255957 0.992413 41 1 0 -5.164716 -0.286519 -3.113094 42 1 0 -3.603694 2.118443 2.213902 43 1 0 3.097937 -1.311983 3.219597 44 1 0 -2.863371 4.390512 -1.197773 45 1 0 5.150362 -1.172272 2.196839 46 1 0 3.057997 0.092638 -1.333186 47 1 0 7.277107 -0.438868 1.211585 48 1 0 5.203396 0.821930 -2.340260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446697 0.000000 3 F 8.750549 4.676596 0.000000 4 O 4.602672 4.266602 6.291729 0.000000 5 N 5.071723 3.494985 6.085275 2.958617 0.000000 6 N 2.560238 5.325803 8.703995 3.095335 4.804558 7 N 5.961687 4.632922 6.401422 2.827417 1.353279 8 N 7.155698 4.695736 5.976145 4.775038 2.188404 9 N 9.349474 12.806861 15.743328 9.480736 11.042418 10 C 3.851529 2.893037 5.669235 1.405985 2.467428 11 C 2.835342 3.114931 6.370763 2.391699 3.829717 12 C 3.661867 2.936385 6.370515 2.406420 1.449229 13 C 5.012731 2.370348 4.133317 2.419267 2.855187 14 C 3.921931 4.130799 6.401506 2.819274 5.019022 15 C 1.745800 4.153510 7.836426 3.015941 4.309133 16 C 5.232020 1.352905 3.587929 3.733901 3.364059 17 C 6.248246 3.613997 3.610243 2.745406 3.619514 18 C 2.534928 6.244636 9.960143 4.363564 5.648334 19 C 6.539250 2.333515 2.343460 4.864052 4.391679 20 C 7.395922 4.108374 2.353634 4.133142 4.592311 21 C 5.938558 3.559407 5.814133 4.190493 1.340957 22 C 1.716103 6.003499 10.142786 5.112774 5.861615 23 C 7.494042 3.588089 1.340451 4.989245 4.891889 24 C 3.982459 7.618101 11.112573 5.147314 6.596150 25 C 7.097032 5.173986 6.301304 4.035598 2.088803 26 C 4.707764 8.720760 12.419820 6.529092 7.777826 27 C 4.968313 8.014535 11.034718 4.831098 6.596535 28 C 6.081623 9.987683 13.517787 7.443204 8.781528 29 C 6.286875 9.374850 12.251160 6.001813 7.750482 30 C 6.760756 10.282380 13.442381 7.217966 8.770326 31 C 8.192092 11.674800 14.702786 8.445775 10.007614 32 H 2.776646 2.370461 6.075149 3.303774 4.076701 33 H 3.337921 3.902275 7.420186 2.565772 2.075213 34 H 3.338730 2.313479 6.390828 3.351787 2.059530 35 H 4.386693 4.978493 6.951266 2.528413 5.199184 36 H 4.789363 3.945022 5.471988 3.109166 5.151983 37 H 3.829581 4.646926 7.094326 3.846509 5.928550 38 H 5.213270 4.582876 6.354709 0.972400 2.490731 39 H 6.454330 4.491387 4.493804 2.326744 3.856737 40 H 6.945960 2.570732 2.607771 5.835692 5.079402 41 H 8.348584 5.191264 2.597026 4.752311 5.400485 42 H 5.815996 3.132186 5.825131 4.845558 2.128364 43 H 2.453223 6.811755 11.101079 6.152356 6.676731 44 H 8.044318 6.176532 6.756056 4.636997 3.129602 45 H 4.442052 8.712736 12.664821 7.040993 8.071928 46 H 4.895404 7.379508 10.105398 3.875885 5.879038 47 H 6.783434 10.855055 14.514990 8.490565 9.718385 48 H 7.107682 9.837650 12.361176 6.141138 8.011247 6 7 8 9 10 6 N 0.000000 7 N 5.127484 0.000000 8 N 6.974572 2.255206 0.000000 9 N 7.611390 10.683590 12.751609 0.000000 10 C 3.200741 2.981473 4.423503 10.326544 0.000000 11 C 2.490471 4.472254 5.863584 10.043057 1.558558 12 C 3.542959 2.429481 3.603143 10.337758 1.548944 13 C 4.650406 3.362006 4.201723 11.773989 1.536019 14 C 3.033258 5.406527 6.925700 10.123553 2.553372 15 C 1.296797 4.929680 6.484666 8.868315 2.546305 16 C 5.508258 4.199794 4.379332 12.879335 2.574754 17 C 5.473651 3.651674 4.517683 12.162334 2.547829 18 C 1.379048 6.023099 7.795224 6.865108 4.408484 19 C 6.841120 5.095205 4.851017 14.178271 3.864488 20 C 6.813194 4.641011 4.975624 13.519021 3.842107 21 C 6.042135 2.199896 1.322903 12.283980 3.533343 22 C 2.313751 6.499815 7.978142 7.767706 4.790065 23 C 7.379490 5.254626 5.111381 14.444939 4.328792 24 C 2.457354 6.731530 8.659752 5.389626 5.511429 25 C 6.437488 1.321987 1.355175 11.788061 4.084872 26 C 3.735571 7.966135 9.809926 4.831764 6.814791 27 C 2.838837 6.452137 8.554984 4.833234 5.539376 28 C 4.872902 8.810351 10.734219 3.509113 7.906586 29 C 4.221557 7.463503 9.596332 3.510563 6.832766 30 C 5.068343 8.587388 10.637906 2.595271 7.915572 31 C 6.469705 9.717038 11.783249 1.159827 9.236659 32 H 3.327571 4.962350 5.977466 10.938615 2.141269 33 H 2.953622 2.718877 4.199684 9.349378 2.163697 34 H 3.978893 3.304609 3.917328 10.979119 2.197511 35 H 2.804720 5.331885 7.108628 9.339659 2.827943 36 H 4.066929 5.511190 6.830792 11.085408 2.770626 37 H 3.275102 6.411629 7.883377 10.192955 3.500309 38 H 3.765273 1.996129 4.086627 9.639081 1.934736 39 H 5.243143 3.552159 4.839647 11.457855 2.711172 40 H 7.577114 5.915395 5.373754 15.021287 4.726319 41 H 7.552836 5.227873 5.582042 13.926113 4.710897 42 H 6.366243 3.227666 2.152017 12.879447 3.923531 43 H 3.356132 7.347494 8.724719 7.732888 5.806320 44 H 7.160521 2.101074 2.149842 11.988014 4.924134 45 H 4.091007 8.424387 10.121064 5.633838 7.123563 46 H 2.468072 5.637803 7.807570 5.651744 4.734950 47 H 5.836195 9.791508 11.655669 3.490583 8.895331 48 H 4.853929 7.547251 9.734983 3.492852 7.144942 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528753 0.000000 14 C 1.532114 3.909993 3.078111 0.000000 15 C 1.507329 2.897081 3.869495 2.494696 0.000000 16 C 3.169940 3.087174 1.393687 3.847560 4.491767 17 C 3.562869 3.641466 1.394820 3.623496 4.909774 18 C 3.672237 4.402779 5.887659 4.292494 2.217507 19 C 4.449364 4.387761 2.448825 4.869608 5.830851 20 C 4.740702 4.801019 2.438337 4.686307 6.165441 21 C 4.828569 2.528760 3.455054 6.032557 5.410093 22 C 3.915559 4.544757 6.179274 4.770778 2.436450 23 C 5.074580 5.075569 2.792875 5.197091 6.527615 24 C 4.939420 5.511975 7.017434 5.350474 3.585203 25 C 5.612341 3.474295 4.081766 6.530775 6.170843 26 C 6.159571 6.691827 8.323219 6.587648 4.722697 27 C 5.221394 5.695943 7.002963 5.436199 4.123597 28 C 7.352487 7.803666 9.419794 7.671980 5.972093 29 C 6.582618 6.965156 8.270753 6.703808 5.508387 30 C 7.535457 7.923738 9.398111 7.723689 6.301569 31 C 8.916116 9.246799 10.699514 9.037544 7.718825 32 H 1.093566 2.823436 2.632581 2.150534 2.110573 33 H 2.842558 1.091703 3.462094 4.180637 2.622257 34 H 2.744918 1.089057 2.864831 4.224338 3.064528 35 H 2.166401 4.186599 3.544968 1.090471 2.752868 36 H 2.171144 4.246150 2.707716 1.092585 3.447078 37 H 2.163945 4.705922 4.019989 1.092507 2.726517 38 H 3.223694 2.422511 2.716332 3.776986 3.753565 39 H 3.747128 3.882950 2.129606 3.621595 4.933991 40 H 5.163905 5.067194 3.424239 5.653245 6.474368 41 H 5.620685 5.709975 3.422457 5.386051 7.020786 42 H 4.985400 2.864712 3.750270 6.271231 5.563185 43 H 4.950676 5.415578 7.178691 5.814339 3.496195 44 H 6.468065 4.457380 4.879984 7.254401 7.021512 45 H 6.339414 6.911566 8.605136 6.862506 4.847010 46 H 4.575741 5.048011 6.140461 4.718456 3.721279 47 H 8.288922 8.730283 10.411802 8.629074 6.866634 48 H 7.048958 7.364217 8.505912 7.057005 6.141213 16 17 18 19 20 16 C 0.000000 17 C 2.369722 0.000000 18 C 6.627964 6.794395 0.000000 19 C 1.383786 2.782825 7.989660 0.000000 20 C 2.755756 1.390590 8.133056 2.424285 0.000000 21 C 3.503177 4.153023 6.830205 4.224737 4.786068 22 C 6.652384 7.277875 1.367466 8.007324 8.547403 23 C 2.365086 2.384347 8.633150 1.386047 1.385026 24 C 7.896794 7.766725 1.475715 9.250550 9.139630 25 C 4.675830 4.180496 7.306965 5.288355 4.842706 26 C 9.120823 9.131350 2.510306 10.486281 10.498653 27 C 8.067649 7.524256 2.483248 9.374583 8.902691 28 C 10.308938 10.119102 3.780644 11.667221 11.499410 29 C 9.385715 8.689200 3.762903 10.674513 10.056100 30 C 10.429288 9.923380 4.269873 11.754467 11.300958 31 C 11.776644 11.142507 5.705293 13.086854 12.509685 32 H 2.753428 3.844330 4.310440 3.981214 4.814157 33 H 4.137566 4.473236 3.609981 5.461311 5.725486 34 H 2.924505 4.163898 4.685071 4.205060 5.162238 35 H 4.573137 3.832819 4.106392 5.595502 4.991221 36 H 3.389134 2.998923 5.355539 4.175101 3.850442 37 H 4.567138 4.625718 4.322643 5.534449 5.580581 38 H 3.998058 2.878867 4.908484 5.047167 4.192708 39 H 3.350036 1.083006 6.583926 3.865787 2.146102 40 H 2.151686 3.865191 8.644952 1.082419 3.409506 41 H 3.838780 2.163384 8.899945 3.399323 1.083099 42 H 3.403236 4.637601 7.079740 4.051988 5.151352 43 H 7.569216 8.314966 2.211926 8.913809 9.571535 44 H 5.560471 4.719884 8.034805 6.055995 5.273302 45 H 9.259967 9.533227 2.740583 10.625861 10.873234 46 H 7.289195 6.552364 2.671269 8.554063 7.922535 47 H 11.249172 11.154633 4.655518 12.615068 12.532645 48 H 9.710372 8.759409 4.630187 10.945393 10.094107 21 22 23 24 25 21 C 0.000000 22 C 6.879727 0.000000 23 C 4.794282 8.841029 0.000000 24 C 7.831662 2.538563 9.780701 0.000000 25 C 2.090242 7.712161 5.337764 8.008254 0.000000 26 C 8.956414 3.033339 11.088183 1.400291 9.210119 27 C 7.898941 3.763318 9.717075 1.400087 7.713558 28 C 9.984924 4.413443 12.185822 2.421514 10.026737 29 C 9.044908 4.946574 10.946903 2.421521 8.666404 30 C 10.025961 5.209392 12.123475 2.794356 9.781308 31 C 11.256938 6.620906 13.394930 4.229800 10.860453 32 H 4.832065 4.222208 4.842538 5.693605 5.970159 33 H 3.240695 3.837319 6.111863 4.603660 3.883698 34 H 2.645465 4.506848 5.150943 5.941786 4.135719 35 H 6.340947 4.877903 5.741573 4.913169 6.511700 36 H 6.021114 5.792348 4.342329 6.410454 6.494770 37 H 6.910508 4.658996 5.957940 5.393332 7.551706 38 H 3.707466 5.653467 5.091732 5.580966 3.188959 39 H 4.605829 7.257934 3.369883 7.385678 4.197512 40 H 4.711292 8.512575 2.161110 9.970303 6.014977 41 H 5.593938 9.417499 2.143794 9.809658 5.321501 42 H 1.080347 6.925088 4.875351 8.200747 3.149628 43 H 7.618099 1.079845 9.810924 2.943203 8.516090 44 H 3.134324 8.550951 5.900711 8.600318 1.080344 45 H 9.173356 2.746546 11.342643 2.161851 9.651840 46 H 7.209827 4.023701 8.801593 2.145956 6.905914 47 H 10.885243 5.077524 13.182013 3.404453 10.989114 48 H 9.312174 5.884838 11.087663 3.404658 8.695415 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385544 2.788278 0.000000 29 C 2.788051 1.385977 2.425445 0.000000 30 C 2.408238 2.408307 1.399719 1.399181 0.000000 31 C 3.720268 3.721136 2.454035 2.454727 1.435444 32 H 6.805027 6.145950 8.074106 7.524377 8.389762 33 H 5.744819 4.810579 6.817118 6.047895 6.947990 34 H 7.008108 6.345428 8.214078 7.654632 8.499813 35 H 6.207965 4.753374 7.158045 5.933667 7.041479 36 H 7.668535 6.415777 8.735995 7.653807 8.731110 37 H 6.494302 5.650706 7.607738 6.897323 7.785097 38 H 6.940105 5.166758 7.779505 6.241319 7.477322 39 H 8.778631 6.965431 9.658692 8.037777 9.330833 40 H 11.148113 10.201838 12.377765 11.528987 12.553610 41 H 11.191358 9.445587 12.119491 10.520488 11.815857 42 H 9.257298 8.434373 10.368323 9.638266 10.542297 43 H 2.931384 4.299514 4.260169 5.300577 5.284852 44 H 9.805658 8.155277 10.514868 8.988789 10.142613 45 H 1.084377 3.401790 2.132091 3.872261 3.385354 46 H 3.391724 1.083530 3.871745 2.146972 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156872 48 H 3.872123 2.147867 3.407172 1.084081 2.156141 31 32 33 34 35 31 C 0.000000 32 H 9.796448 0.000000 33 H 8.261737 3.316117 0.000000 34 H 9.863766 2.595881 1.778730 0.000000 35 H 8.290754 3.058536 4.274441 4.726638 0.000000 36 H 10.018383 2.494286 4.741468 4.533668 1.776111 37 H 9.103988 2.475920 4.896133 4.856747 1.774527 38 H 8.643450 4.034869 2.566630 3.477949 3.475474 39 H 10.481073 4.297693 4.508463 4.620031 3.511438 40 H 13.912669 4.513622 6.141317 4.679863 6.473314 41 H 12.961110 5.788888 6.573286 6.162801 5.544991 42 H 11.821713 4.754483 3.634862 2.541874 6.739233 43 H 6.625149 5.158062 4.668434 5.281226 5.936044 44 H 11.126351 6.907413 4.773577 5.187334 7.119385 45 H 4.584073 6.830902 6.002583 7.062544 6.641744 46 H 4.598856 5.583504 4.264557 5.810209 3.948895 47 H 2.674807 8.949341 7.732973 9.072923 8.159066 48 H 2.675666 8.055553 6.497889 8.157817 6.177909 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975389 4.812357 0.000000 39 H 3.135388 4.678238 2.401725 0.000000 40 H 4.986866 6.192083 6.023763 4.948128 0.000000 41 H 4.510874 6.278322 4.741103 2.495394 4.297309 42 H 6.247482 7.042248 4.523963 5.261173 4.306542 43 H 6.831425 5.626106 6.641795 8.315988 9.351582 44 H 7.182104 8.308163 3.713291 4.573611 6.813242 45 H 7.950577 6.658670 7.493829 9.290995 11.200012 46 H 5.620873 5.092562 4.207618 5.937763 9.433549 47 H 9.705308 8.495159 8.826191 10.719890 13.288449 48 H 7.922337 7.343514 6.295700 8.002686 11.857100 41 42 43 44 45 41 H 0.000000 42 H 6.049588 0.000000 43 H 10.460688 7.595466 0.000000 44 H 5.553311 4.165321 9.357821 0.000000 45 H 11.635325 9.352143 2.297390 10.328982 0.000000 46 H 8.421690 7.814336 4.764703 7.317969 4.294073 47 H 13.172890 11.222134 4.718040 11.487263 2.455941 48 H 10.455797 9.999308 6.316530 8.894537 4.956301 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479677 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833362 0.0627956 0.0597287 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6007034777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5585646440 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000002 0.000003 -0.000002 Rot= 1.000000 0.000004 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000002 0.000002 -0.000003 Rot= 1.000000 0.000005 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3611 233. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000119 -0.000002887 -0.000002482 2 9 0.000000239 -0.000001897 -0.000000743 3 9 -0.000000100 0.000001528 0.000000296 4 8 0.000000377 0.000001446 0.000000355 5 7 0.000000689 -0.000000740 0.000002964 6 7 0.000000529 0.000000078 -0.000000878 7 7 0.000000386 0.000000734 0.000002767 8 7 0.000000835 -0.000000794 0.000004597 9 7 -0.000000468 0.000001761 -0.000000159 10 6 -0.000000170 -0.000000245 0.000000342 11 6 -0.000000217 0.000000227 -0.000001478 12 6 0.000000111 -0.000001024 0.000001221 13 6 -0.000000112 0.000000821 -0.000001014 14 6 -0.000000079 0.000000530 -0.000002995 15 6 0.000000110 -0.000001357 -0.000000679 16 6 -0.000000467 -0.000000719 0.000001005 17 6 0.000000009 0.000001838 0.000000667 18 6 -0.000000463 -0.000001298 -0.000001860 19 6 0.000000644 -0.000000138 0.000000171 20 6 -0.000000864 0.000002144 0.000000584 21 6 -0.000000430 -0.000001612 0.000003008 22 6 0.000000769 -0.000002701 -0.000001457 23 6 -0.000000162 0.000001443 -0.000000653 24 6 0.000000163 -0.000000629 -0.000001101 25 6 -0.000000862 0.000000199 0.000004904 26 6 0.000000617 -0.000001193 -0.000001589 27 6 -0.000000170 0.000000930 -0.000001135 28 6 -0.000000429 -0.000001079 -0.000000667 29 6 -0.000000194 0.000001105 0.000000172 30 6 -0.000000022 0.000000962 -0.000001292 31 6 -0.000000005 0.000000960 -0.000000219 32 1 0.000000258 -0.000001153 -0.000001787 33 1 0.000000196 -0.000001232 0.000001301 34 1 0.000000224 -0.000002141 0.000000850 35 1 -0.000000265 0.000001802 -0.000002092 36 1 -0.000000247 0.000001494 -0.000002512 37 1 -0.000000225 0.000000607 -0.000003594 38 1 -0.000000461 0.000001581 0.000001345 39 1 -0.000000266 0.000002715 0.000000597 40 1 0.000000055 -0.000001063 -0.000000348 41 1 -0.000000505 0.000003400 0.000000575 42 1 0.000000253 -0.000002089 0.000003075 43 1 0.000000492 -0.000003546 -0.000001786 44 1 -0.000000030 0.000001232 0.000005278 45 1 0.000000347 -0.000002394 -0.000001887 46 1 -0.000000102 0.000001303 -0.000000219 47 1 0.000000277 -0.000001393 -0.000001475 48 1 -0.000000383 0.000002482 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005278 RMS 0.000001485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000603 RMS 0.000000156 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities 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 19 110 DE= 1.45D-10 DEPred=-6.85D-11 R=-2.11D+00 Trust test=-2.11D+00 RLast= 4.93D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00141 0.00294 0.00405 0.00431 0.00662 Eigenvalues --- 0.00959 0.01056 0.01229 0.01505 0.01533 Eigenvalues --- 0.01786 0.01882 0.01978 0.02098 0.02106 Eigenvalues --- 0.02151 0.02163 0.02180 0.02197 0.02210 Eigenvalues --- 0.02217 0.02219 0.02227 0.02252 0.02264 Eigenvalues --- 0.02277 0.02286 0.02323 0.02340 0.02501 Eigenvalues --- 0.02545 0.02777 0.02885 0.03216 0.03932 Eigenvalues --- 0.04972 0.05166 0.05394 0.05557 0.05624 Eigenvalues --- 0.05713 0.05946 0.06427 0.06565 0.07188 Eigenvalues --- 0.07908 0.08352 0.08695 0.09372 0.12468 Eigenvalues --- 0.14383 0.14923 0.15293 0.15955 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16008 0.16020 Eigenvalues --- 0.16053 0.16116 0.16142 0.16390 0.17096 Eigenvalues --- 0.17713 0.19445 0.20647 0.21982 0.22109 Eigenvalues --- 0.22787 0.23105 0.23303 0.24046 0.24139 Eigenvalues --- 0.24343 0.24708 0.24887 0.25024 0.25202 Eigenvalues --- 0.25405 0.25966 0.26051 0.26627 0.27778 Eigenvalues --- 0.28720 0.29437 0.29813 0.31171 0.32359 Eigenvalues --- 0.32605 0.33137 0.33984 0.34515 0.34549 Eigenvalues --- 0.34630 0.34683 0.34866 0.35054 0.35182 Eigenvalues --- 0.35449 0.35485 0.35493 0.35590 0.35653 Eigenvalues --- 0.35719 0.35877 0.36016 0.36096 0.36359 Eigenvalues --- 0.36562 0.40193 0.42003 0.42274 0.42580 Eigenvalues --- 0.43168 0.43516 0.44672 0.45937 0.46300 Eigenvalues --- 0.46730 0.47034 0.47594 0.47832 0.47874 Eigenvalues --- 0.48379 0.48838 0.49860 0.50265 0.52020 Eigenvalues --- 0.52583 0.53606 0.54942 0.56436 0.61295 Eigenvalues --- 0.64381 0.66149 1.27898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-3.27609351D-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: 0.22920 0.77080 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010818 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 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 0.00000 -0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 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0.00000 -0.00000 3.14063 D116 0.00088 0.00000 -0.00000 0.00000 -0.00000 0.00088 D117 -0.00146 0.00000 0.00000 -0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00001 3.13338 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 -0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 0.00000 -0.00000 0.00000 -3.14111 D123 -3.13998 0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000692 0.000006 NO RMS Displacement 0.000108 0.000004 NO Predicted change in Energy=-1.874565D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708880 2.595365 2 9 0 -3.549897 -0.981870 1.771365 3 9 0 -6.992979 -0.952890 -1.393267 4 8 0 -0.814896 0.231194 -1.270368 5 7 0 -2.111725 2.017693 0.699432 6 7 0 1.553706 -1.055949 0.250852 7 7 0 -1.843993 2.724642 -0.423025 8 7 0 -3.651461 3.571101 0.626986 9 7 0 8.626129 1.001730 -1.667483 10 6 0 -1.512632 -0.224617 -0.138027 11 6 0 -0.879756 -1.584678 0.284825 12 6 0 -1.359976 0.815568 0.999489 13 6 0 -2.998400 -0.432619 -0.467548 14 6 0 -0.817424 -2.562692 -0.892876 15 6 0 0.487348 -1.413741 0.896257 16 6 0 -3.943222 -0.796314 0.490265 17 6 0 -3.470656 -0.255247 -1.767945 18 6 0 2.655984 -0.987366 1.076716 19 6 0 -5.286858 -0.977080 0.213085 20 6 0 -4.810291 -0.426552 -2.099265 21 6 0 -3.195485 2.528523 1.301663 22 6 0 2.413457 -1.305271 2.384417 23 6 0 -5.696583 -0.784501 -1.096940 24 6 0 3.950456 -0.574594 0.500785 25 6 0 -2.794215 3.643729 -0.420082 26 6 0 5.148902 -0.723961 1.209469 27 6 0 3.985166 -0.018191 -0.783526 28 6 0 6.353258 -0.318254 0.657511 29 6 0 5.184385 0.388991 -1.346563 30 6 0 6.374172 0.241659 -0.625172 31 6 0 7.619620 0.661820 -1.202079 32 1 0 -1.533292 -2.001980 1.055952 33 1 0 -0.304791 1.077916 1.097331 34 1 0 -1.724109 0.427691 1.949755 35 1 0 -0.155897 -2.177027 -1.669260 36 1 0 -1.812402 -2.713207 -1.318442 37 1 0 -0.436371 -3.529175 -0.554819 38 1 0 -1.006734 1.179329 -1.369369 39 1 0 -2.756419 0.018048 -2.534807 40 1 0 -5.984387 -1.255951 0.992389 41 1 0 -5.164706 -0.286461 -3.113103 42 1 0 -3.603698 2.118387 2.213968 43 1 0 3.097932 -1.312031 3.219589 44 1 0 -2.863450 4.390511 -1.197685 45 1 0 5.150327 -1.171927 2.196989 46 1 0 3.058054 0.092297 -1.333337 47 1 0 7.277070 -0.438553 1.211724 48 1 0 5.203455 0.821563 -2.340419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446697 0.000000 3 F 8.750548 4.676596 0.000000 4 O 4.602669 4.266602 6.291731 0.000000 5 N 5.071716 3.494961 6.085261 2.958623 0.000000 6 N 2.560235 5.325805 8.703997 3.095338 4.804568 7 N 5.961691 4.632892 6.401381 2.827422 1.353280 8 N 7.155687 4.695685 5.976091 4.775042 2.188404 9 N 9.349482 12.806870 15.743325 9.480736 11.042461 10 C 3.851526 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114936 6.370765 2.391699 3.829716 12 C 3.661861 2.936379 6.370514 2.406419 1.449229 13 C 5.012730 2.370349 4.133316 2.419268 2.855182 14 C 3.921934 4.130809 6.401511 2.819275 5.019023 15 C 1.745797 4.153513 7.836427 3.015943 4.309136 16 C 5.232019 1.352905 3.587928 3.733902 3.364041 17 C 6.248242 3.613997 3.610243 2.745409 3.619517 18 C 2.534929 6.244639 9.960145 4.363564 5.648342 19 C 6.539249 2.333515 2.343459 4.864052 4.391659 20 C 7.395920 4.108375 2.353634 4.133145 4.592308 21 C 5.938542 3.559366 5.814108 4.190498 1.340958 22 C 1.716104 6.003500 10.142786 5.112772 5.861615 23 C 7.494041 3.588090 1.340451 4.989247 4.891876 24 C 3.982462 7.618106 11.112575 5.147315 6.596169 25 C 7.097031 5.173940 6.301240 4.035602 2.088803 26 C 4.707763 8.720742 12.419820 6.529073 7.777757 27 C 4.968323 8.014569 11.034724 4.831129 6.596671 28 C 6.081623 9.987669 13.517785 7.443188 8.781477 29 C 6.286884 9.374881 12.251164 6.001839 7.750611 30 C 6.760763 10.282390 13.442382 7.217969 8.770365 31 C 8.192100 11.674810 14.702786 8.445777 10.007657 32 H 2.776648 2.370471 6.075150 3.303774 4.076697 33 H 3.337925 3.902275 7.420183 2.565764 2.075214 34 H 3.338713 2.313479 6.390837 3.351786 2.059529 35 H 4.386685 4.978507 6.951286 2.528423 5.199196 36 H 4.789371 3.945038 5.471992 3.109153 5.151973 37 H 3.829591 4.646928 7.094318 3.846514 5.928549 38 H 5.213279 4.582866 6.354688 0.972400 2.490742 39 H 6.454325 4.491387 4.493804 2.326747 3.856749 40 H 6.945962 2.570733 2.607769 5.835693 5.079379 41 H 8.348581 5.191265 2.597027 4.752315 5.400486 42 H 5.815974 3.132153 5.825127 4.845566 2.128367 43 H 2.453221 6.811754 11.101077 6.152356 6.676734 44 H 8.044321 6.176483 6.755975 4.637000 3.129602 45 H 4.442048 8.712702 12.664825 7.040966 8.071787 46 H 4.895418 7.379567 10.105408 3.875951 5.879278 47 H 6.783431 10.855026 14.514986 8.490539 9.718284 48 H 7.107694 9.837698 12.361181 6.141180 8.011446 6 7 8 9 10 6 N 0.000000 7 N 5.127508 0.000000 8 N 6.974584 2.255206 0.000000 9 N 7.611387 10.683658 12.751684 0.000000 10 C 3.200744 2.981468 4.423495 10.326549 0.000000 11 C 2.490471 4.472253 5.863572 10.043050 1.558558 12 C 3.542961 2.429482 3.603141 10.337779 1.548944 13 C 4.650409 3.361984 4.201698 11.773991 1.536020 14 C 3.033256 5.406525 6.925689 10.123527 2.553372 15 C 1.296797 4.929692 6.484666 8.868315 2.546306 16 C 5.508261 4.199762 4.379284 12.879340 2.574753 17 C 5.473652 3.651655 4.517668 12.162330 2.547829 18 C 1.379047 6.023123 7.795238 6.865112 4.408485 19 C 6.841122 5.095165 4.850957 14.178272 3.864487 20 C 6.813196 4.640984 4.975596 13.519016 3.842108 21 C 6.042140 2.199896 1.322903 12.284033 3.533339 22 C 2.313749 6.499831 7.978145 7.767717 4.790064 23 C 7.379492 5.254588 5.111331 14.444937 4.328791 24 C 2.457353 6.731569 8.659784 5.389628 5.511433 25 C 6.437510 1.321988 1.355174 11.788147 4.084864 26 C 3.735586 7.966083 9.809854 4.831766 6.814773 27 C 2.838817 6.452301 8.555153 4.833233 5.539410 28 C 4.872912 8.810318 10.734171 3.509116 7.906572 29 C 4.221542 7.463664 9.596504 3.510561 6.832796 30 C 5.068343 8.587450 10.637969 2.595271 7.915579 31 C 6.469703 9.717105 11.783321 1.159827 9.236666 32 H 3.327569 4.962345 5.977447 10.938611 2.141268 33 H 2.953628 2.718884 4.199689 9.349403 2.163696 34 H 3.978885 3.304609 3.917324 10.979132 2.197512 35 H 2.804707 5.331897 7.108634 9.339618 2.827951 36 H 4.066923 5.511168 6.830765 11.085373 2.770618 37 H 3.275112 6.411630 7.883361 10.192939 3.500308 38 H 3.765294 1.996137 4.086635 9.639111 1.934736 39 H 5.243142 3.552154 4.839650 11.457848 2.711172 40 H 7.577118 5.915352 5.373686 15.021292 4.726319 41 H 7.552838 5.227850 5.582022 13.926105 4.710898 42 H 6.366243 3.227668 2.152016 12.879489 3.923532 43 H 3.356131 7.347516 8.724728 7.732911 5.806320 44 H 7.160548 2.101074 2.149841 11.988118 4.924124 45 H 4.091038 8.424265 10.120904 5.633837 7.123532 46 H 2.468033 5.638082 7.807850 5.651741 4.735015 47 H 5.836211 9.791424 11.655558 3.490588 8.895305 48 H 4.853906 7.547491 9.735244 3.492849 7.144987 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909993 3.078112 0.000000 15 C 1.507329 2.897081 3.869496 2.494697 0.000000 16 C 3.169944 3.087172 1.393689 3.847569 4.491769 17 C 3.562866 3.641470 1.394819 3.623492 4.909773 18 C 3.672238 4.402780 5.887660 4.292494 2.217508 19 C 4.449367 4.387757 2.448824 4.869616 5.830853 20 C 4.740701 4.801021 2.438337 4.686306 6.165442 21 C 4.828560 2.528758 3.455042 6.032550 5.410089 22 C 3.915560 4.544753 6.179274 4.770781 2.436449 23 C 5.074581 5.075568 2.792874 5.197096 6.527616 24 C 4.939419 5.511982 7.017437 5.350467 3.585204 25 C 5.612334 3.474294 4.081735 6.530766 6.170851 26 C 6.159588 6.691767 8.323209 6.587703 4.722710 27 C 5.221372 5.696038 7.002985 5.436112 4.123587 28 C 7.352498 7.803620 9.419785 7.672019 5.972102 29 C 6.582598 6.965241 8.270772 6.703728 5.508379 30 C 7.535454 7.923758 9.398116 7.723671 6.301570 31 C 8.916111 9.246820 10.699518 9.037521 7.718826 32 H 1.093567 2.823437 2.632582 2.150534 2.110572 33 H 2.842562 1.091703 3.462093 4.180639 2.622264 34 H 2.744915 1.089057 2.864839 4.224337 3.064518 35 H 2.166401 4.186603 3.544981 1.090471 2.752861 36 H 2.171145 4.246145 2.707710 1.092585 3.447079 37 H 2.163945 4.705923 4.019983 1.092507 2.726525 38 H 3.223696 2.422518 2.716319 3.776984 3.753579 39 H 3.747122 3.882955 2.129605 3.621583 4.933989 40 H 5.163910 5.067190 3.424239 5.653257 6.474372 41 H 5.620683 5.709979 3.422457 5.386047 7.020787 42 H 4.985393 2.864714 3.750273 6.271229 5.563178 43 H 4.950675 5.415577 7.178692 5.814339 3.496194 44 H 6.468057 4.457379 4.879948 7.254390 7.021523 45 H 6.339451 6.911454 8.605120 6.862619 4.847036 46 H 4.575701 5.048187 6.140502 4.718294 3.721259 47 H 8.288942 8.730202 10.411785 8.629145 6.866647 48 H 7.048926 7.364350 8.505942 7.056879 6.141199 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627966 6.794395 0.000000 19 C 1.383786 2.782825 7.989662 0.000000 20 C 2.755757 1.390590 8.133058 2.424285 0.000000 21 C 3.503145 4.153022 6.830210 4.224701 4.786061 22 C 6.652384 7.277874 1.367467 8.007324 8.547403 23 C 2.365087 2.384347 8.633151 1.386047 1.385025 24 C 7.896798 7.766725 1.475716 9.250553 9.139632 25 C 4.675782 4.180469 7.306990 5.288294 4.842665 26 C 9.120812 9.131346 2.510309 10.486274 10.498653 27 C 8.067674 7.524265 2.483250 9.374601 8.902696 28 C 10.308929 10.119096 3.780646 11.667213 11.499408 29 C 9.385738 8.689208 3.762905 10.674529 10.056104 30 C 10.429295 9.923380 4.269876 11.754472 11.300959 31 C 11.776650 11.142506 5.705296 13.086858 12.509684 32 H 2.753432 3.844327 4.310441 3.981218 4.814155 33 H 4.137565 4.473235 3.609986 5.461308 5.725485 34 H 2.924511 4.163908 4.685061 4.205067 5.162249 35 H 4.573155 3.832832 4.106378 5.595521 4.991238 36 H 3.389143 2.998904 5.355537 4.175111 3.850431 37 H 4.567136 4.625707 4.322656 5.534445 5.580570 38 H 3.998045 2.878850 4.908503 5.047149 4.192690 39 H 3.350037 1.083006 6.583924 3.865787 2.146103 40 H 2.151686 3.865191 8.644956 1.082420 3.409506 41 H 3.838781 2.163385 8.899946 3.399324 1.083099 42 H 3.403221 4.637615 7.079736 4.051972 5.151364 43 H 7.569215 8.314965 2.211930 8.913808 9.571535 44 H 5.560417 4.719848 8.034837 6.055924 5.273246 45 H 9.259947 9.533224 2.740588 10.625849 10.873238 46 H 7.289240 6.552383 2.671270 8.554095 7.922544 47 H 11.249153 11.154624 4.655520 12.615053 12.532641 48 H 9.710406 8.759420 4.630188 10.945417 10.094110 21 22 23 24 25 21 C 0.000000 22 C 6.879721 0.000000 23 C 4.794259 8.841029 0.000000 24 C 7.831681 2.538568 9.780703 0.000000 25 C 2.090242 7.712176 5.337705 8.008297 0.000000 26 C 8.956336 3.033329 11.088180 1.400292 9.210063 27 C 7.899084 3.763338 9.717084 1.400087 7.713738 28 C 9.984867 4.413438 12.185818 2.421514 10.026703 29 C 9.045049 4.946592 10.946911 2.421522 8.666587 30 C 10.026005 5.209403 12.123476 2.794359 9.781383 31 C 11.256989 6.620916 13.394930 4.229802 10.860536 32 H 4.832051 4.222210 4.842540 5.693605 5.970145 33 H 3.240698 3.837323 6.111861 4.603671 3.883706 34 H 2.645461 4.506833 5.150953 5.941782 4.135717 35 H 6.340953 4.877892 5.741592 4.913147 6.511710 36 H 6.021097 5.792352 4.342331 6.410443 6.494740 37 H 6.910495 4.659011 5.957933 5.393338 7.551697 38 H 3.707475 5.653482 5.091711 5.580991 3.188965 39 H 4.605841 7.257931 3.369882 7.385677 4.197505 40 H 4.711250 8.512577 2.161110 9.970308 6.014910 41 H 5.593938 9.417498 2.143793 9.809658 5.321465 42 H 1.080347 6.925074 4.875350 8.200756 3.149628 43 H 7.618097 1.079845 9.810923 2.943214 8.516112 44 H 3.134324 8.550973 5.900638 8.600371 1.080344 45 H 9.173196 2.746519 11.342642 2.161853 9.651702 46 H 7.210075 4.023729 8.801609 2.145956 6.906211 47 H 10.885129 5.077513 13.182006 3.404453 10.989021 48 H 9.312393 5.884861 11.087674 3.404658 8.695690 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805044 6.145933 8.074117 7.524361 8.389760 33 H 5.744746 4.810698 6.817064 6.047999 6.948013 34 H 7.008039 6.345507 8.214024 7.654704 8.499823 35 H 6.208009 4.753262 7.158072 5.933564 7.041445 36 H 7.668585 6.415687 8.736029 7.653721 8.731085 37 H 6.494399 5.650602 7.607813 6.897230 7.785090 38 H 6.940085 5.166850 7.779492 6.241403 7.477354 39 H 8.778627 6.965434 9.658686 8.037779 9.330831 40 H 11.148107 10.201859 12.377759 11.529007 12.553618 41 H 11.191361 9.445585 12.119491 10.520484 11.815855 42 H 9.257212 8.434501 10.368258 9.638392 10.542329 43 H 2.931363 4.299552 4.260163 5.300614 5.284873 44 H 9.805611 8.155473 10.514844 8.988992 10.142702 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261762 3.316125 0.000000 34 H 9.863779 2.595880 1.778730 0.000000 35 H 8.290716 3.058536 4.274441 4.726639 0.000000 36 H 10.018352 2.494293 4.741462 4.533669 1.776111 37 H 9.103976 2.475913 4.896141 4.856743 1.774527 38 H 8.643483 4.034870 2.566636 3.477955 3.475483 39 H 10.481069 4.297686 4.508462 4.620040 3.511445 40 H 13.912676 4.513629 6.141316 4.679869 6.473334 41 H 12.961106 5.788886 6.573284 6.162813 5.545007 42 H 11.821753 4.754472 3.634865 2.541873 6.739241 43 H 6.625171 5.158061 4.668442 5.281211 5.936031 44 H 11.126451 6.907397 4.773586 5.187332 7.119395 45 H 4.584070 6.830938 6.002446 7.062420 6.641846 46 H 4.598855 5.583472 4.264777 5.810358 3.948690 47 H 2.674809 8.949360 7.732877 9.072832 8.159127 48 H 2.675666 8.055526 6.498047 8.157933 6.177754 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975366 4.812361 0.000000 39 H 3.135358 4.678223 2.401711 0.000000 40 H 4.986883 6.192083 6.023747 4.948128 0.000000 41 H 4.510859 6.278309 4.741085 2.495396 4.297308 42 H 6.247477 7.042237 4.523976 5.261195 4.306517 43 H 6.831428 5.626116 6.641815 8.315986 9.351583 44 H 7.182068 8.308153 3.713295 4.573596 6.813164 45 H 7.950685 6.658848 7.493779 9.290994 11.199999 46 H 5.620713 5.092362 4.207783 5.937773 9.433585 47 H 9.705374 8.495281 8.826154 10.719883 13.288435 48 H 7.922202 7.343359 6.295823 8.002689 11.857128 41 42 43 44 45 41 H 0.000000 42 H 6.049606 0.000000 43 H 10.460688 7.595452 0.000000 44 H 5.553258 4.165320 9.357851 0.000000 45 H 11.635336 9.351974 2.297317 10.328851 0.000000 46 H 8.421687 7.814560 4.764752 7.318282 4.294074 47 H 13.172891 11.222012 4.718016 11.487178 2.455936 48 H 10.455790 9.999507 6.316577 8.894841 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833374 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6010378029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5588989167 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 -0.000003 0.000001 Rot= 1.000000 -0.000003 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2459 2079. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2564 208. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000435 -0.000002851 -0.000001742 2 9 0.000000283 -0.000001901 -0.000000431 3 9 -0.000000147 0.000001535 0.000000171 4 8 -0.000000263 0.000001344 0.000000490 5 7 0.000000126 -0.000000750 0.000002439 6 7 0.000000038 -0.000000335 -0.000001458 7 7 0.000000089 0.000000386 0.000003349 8 7 -0.000000076 -0.000000608 0.000004708 9 7 -0.000000137 0.000001714 -0.000000204 10 6 0.000000006 0.000000138 -0.000000028 11 6 -0.000000039 -0.000000355 -0.000001426 12 6 0.000000190 -0.000001072 0.000001334 13 6 -0.000000032 0.000000536 0.000000168 14 6 -0.000000138 0.000000915 -0.000002517 15 6 0.000000239 -0.000000969 -0.000001569 16 6 0.000000041 -0.000000504 -0.000000200 17 6 -0.000000305 0.000001885 0.000000378 18 6 0.000000074 -0.000001213 -0.000001414 19 6 0.000000153 -0.000000223 0.000000000 20 6 -0.000000211 0.000002344 0.000000359 21 6 0.000000228 -0.000001283 0.000003328 22 6 0.000000298 -0.000002683 -0.000001636 23 6 -0.000000356 0.000001229 0.000000072 24 6 0.000000071 -0.000000539 -0.000001074 25 6 0.000000011 0.000000361 0.000004469 26 6 0.000000169 -0.000001475 -0.000001338 27 6 -0.000000127 0.000000773 -0.000000619 28 6 0.000000260 -0.000000807 -0.000001110 29 6 -0.000000318 0.000001434 -0.000000471 30 6 -0.000000096 0.000000564 -0.000000597 31 6 -0.000000252 0.000001163 -0.000000363 32 1 0.000000102 -0.000001056 -0.000001873 33 1 0.000000148 -0.000001199 0.000001311 34 1 0.000000341 -0.000002162 0.000000865 35 1 -0.000000264 0.000001783 -0.000002253 36 1 -0.000000196 0.000001427 -0.000002516 37 1 -0.000000131 0.000000599 -0.000003615 38 1 -0.000000204 0.000001441 0.000001548 39 1 -0.000000418 0.000002712 0.000000522 40 1 0.000000116 -0.000001037 -0.000000317 41 1 -0.000000484 0.000003380 0.000000582 42 1 0.000000437 -0.000002401 0.000002851 43 1 0.000000481 -0.000003533 -0.000001772 44 1 -0.000000123 0.000001288 0.000005266 45 1 0.000000344 -0.000002415 -0.000002067 46 1 -0.000000190 0.000001398 -0.000000264 47 1 0.000000188 -0.000001430 -0.000001523 48 1 -0.000000365 0.000002450 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005266 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000044 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities 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 18 111 DE= -1.68D-10 DEPred=-1.87D-10 R= 8.98D-01 Trust test= 8.98D-01 RLast= 3.86D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00146 0.00295 0.00385 0.00456 0.00640 Eigenvalues --- 0.00947 0.01041 0.01216 0.01495 0.01521 Eigenvalues --- 0.01774 0.01879 0.01966 0.02097 0.02106 Eigenvalues --- 0.02153 0.02164 0.02188 0.02198 0.02211 Eigenvalues --- 0.02218 0.02219 0.02225 0.02252 0.02263 Eigenvalues --- 0.02277 0.02285 0.02317 0.02331 0.02500 Eigenvalues --- 0.02545 0.02769 0.02883 0.03227 0.03937 Eigenvalues --- 0.04984 0.05206 0.05404 0.05611 0.05632 Eigenvalues --- 0.05715 0.05978 0.06368 0.06561 0.07115 Eigenvalues --- 0.07908 0.08412 0.08723 0.09372 0.12488 Eigenvalues --- 0.14459 0.15123 0.15293 0.15947 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16008 0.16020 Eigenvalues --- 0.16043 0.16132 0.16149 0.16359 0.17119 Eigenvalues --- 0.17650 0.19602 0.21088 0.21974 0.22154 Eigenvalues --- 0.22808 0.23120 0.23310 0.24108 0.24182 Eigenvalues --- 0.24338 0.24721 0.24886 0.25020 0.25181 Eigenvalues --- 0.25421 0.25969 0.26056 0.26582 0.27788 Eigenvalues --- 0.28811 0.29450 0.29812 0.31284 0.32408 Eigenvalues --- 0.32741 0.33127 0.34066 0.34516 0.34548 Eigenvalues --- 0.34630 0.34694 0.34889 0.35103 0.35247 Eigenvalues --- 0.35476 0.35481 0.35491 0.35628 0.35647 Eigenvalues --- 0.35722 0.35887 0.36020 0.36122 0.36342 Eigenvalues --- 0.36590 0.40352 0.42034 0.42276 0.42593 Eigenvalues --- 0.43396 0.43519 0.44555 0.45968 0.46283 Eigenvalues --- 0.46722 0.47180 0.47636 0.47858 0.47894 Eigenvalues --- 0.48301 0.48852 0.49899 0.50294 0.52197 Eigenvalues --- 0.52580 0.53614 0.55092 0.56377 0.61272 Eigenvalues --- 0.64541 0.66377 1.28416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.82845711D-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: 0.88462 0.11538 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 -0.00000 0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 0.00000 2.60602 R12 2.49819 0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 -0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 0.00000 -0.00000 2.89528 R20 2.84844 0.00000 -0.00000 0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 0.00000 -0.00000 2.63369 R25 2.63583 0.00000 0.00000 -0.00000 0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 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D79 0.00299 -0.00000 -0.00000 0.00000 0.00000 0.00299 D80 -3.13697 -0.00000 -0.00000 -0.00000 -0.00000 -3.13697 D81 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 D82 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D83 3.13442 -0.00000 -0.00000 -0.00000 -0.00000 3.13442 D84 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D85 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D86 -3.12311 -0.00000 0.00000 0.00000 0.00000 -3.12310 D87 3.13051 -0.00000 -0.00000 0.00000 -0.00000 3.13050 D88 0.00399 0.00000 0.00000 0.00000 0.00000 0.00399 D89 -2.92815 0.00000 0.00002 0.00000 0.00002 -2.92813 D90 0.21514 0.00000 0.00002 0.00000 0.00002 0.21516 D91 0.22846 0.00000 0.00002 0.00000 0.00002 0.22848 D92 -2.91143 0.00000 0.00002 0.00000 0.00002 -2.91141 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00069 0.00000 -0.00000 0.00000 0.00000 0.00069 D95 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D96 3.14063 0.00000 -0.00000 0.00000 0.00000 3.14063 D97 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00241 0.00000 0.00000 -0.00000 0.00000 -0.00241 D99 -0.00193 0.00000 -0.00000 0.00000 0.00000 -0.00193 D100 3.13912 -0.00000 0.00000 -0.00000 -0.00000 3.13912 D101 -3.13027 -0.00000 0.00000 -0.00000 -0.00000 -3.13027 D102 0.02490 -0.00000 0.00000 -0.00000 0.00000 0.02490 D103 0.00963 -0.00000 0.00000 -0.00000 0.00000 0.00963 D104 -3.11839 0.00000 0.00000 0.00000 0.00000 -3.11839 D105 3.13232 0.00000 -0.00000 0.00000 0.00000 3.13232 D106 -0.00718 0.00000 -0.00000 0.00000 0.00000 -0.00718 D107 -0.00762 -0.00000 -0.00000 -0.00000 -0.00000 -0.00762 D108 3.13607 0.00000 -0.00000 -0.00000 -0.00000 3.13607 D109 -0.00514 0.00000 -0.00000 -0.00000 -0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D111 3.12309 -0.00000 -0.00000 -0.00000 -0.00000 3.12308 D112 -0.01174 0.00000 -0.00000 0.00000 -0.00000 -0.01174 D113 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D116 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D117 -0.00146 0.00000 -0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.244563D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758885 -1.708877 2.595368 2 9 0 -3.549897 -0.981857 1.771367 3 9 0 -6.992977 -0.952897 -1.393268 4 8 0 -0.814895 0.231194 -1.270369 5 7 0 -2.111725 2.017695 0.699428 6 7 0 1.553705 -1.055947 0.250853 7 7 0 -1.843996 2.724642 -0.423031 8 7 0 -3.651465 3.571100 0.626981 9 7 0 8.626129 1.001728 -1.667482 10 6 0 -1.512631 -0.224615 -0.138027 11 6 0 -0.879756 -1.584676 0.284828 12 6 0 -1.359975 0.815572 0.999487 13 6 0 -2.998399 -0.432618 -0.467548 14 6 0 -0.817424 -2.562694 -0.892869 15 6 0 0.487348 -1.413738 0.896259 16 6 0 -3.943221 -0.796309 0.490266 17 6 0 -3.470654 -0.255254 -1.767947 18 6 0 2.655984 -0.987365 1.076717 19 6 0 -5.286857 -0.977077 0.213085 20 6 0 -4.810289 -0.426561 -2.099267 21 6 0 -3.195486 2.528525 1.301660 22 6 0 2.413458 -1.305270 2.384419 23 6 0 -5.696581 -0.784505 -1.096941 24 6 0 3.950456 -0.574592 0.500786 25 6 0 -2.794221 3.643727 -0.420089 26 6 0 5.148906 -0.723985 1.209459 27 6 0 3.985163 -0.018165 -0.783515 28 6 0 6.353262 -0.318279 0.657502 29 6 0 5.184381 0.389018 -1.346551 30 6 0 6.374171 0.241659 -0.625171 31 6 0 7.619620 0.661820 -1.202078 32 1 0 -1.533294 -2.001973 1.055957 33 1 0 -0.304790 1.077922 1.097326 34 1 0 -1.724105 0.427697 1.949754 35 1 0 -0.155897 -2.177032 -1.669254 36 1 0 -1.812402 -2.713210 -1.318435 37 1 0 -0.436372 -3.529175 -0.554809 38 1 0 -1.006736 1.179327 -1.369374 39 1 0 -2.756417 0.018036 -2.534810 40 1 0 -5.984387 -1.255944 0.992391 41 1 0 -5.164703 -0.286477 -3.113107 42 1 0 -3.603696 2.118389 2.213966 43 1 0 3.097934 -1.312029 3.219590 44 1 0 -2.863459 4.390507 -1.197694 45 1 0 5.150332 -1.171973 2.196970 46 1 0 3.058047 0.092343 -1.333316 47 1 0 7.277076 -0.438598 1.211705 48 1 0 5.203449 0.821609 -2.340399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446700 0.000000 3 F 8.750548 4.676596 0.000000 4 O 4.602671 4.266601 6.291731 0.000000 5 N 5.071719 3.494954 6.085262 2.958624 0.000000 6 N 2.560236 5.325806 8.703995 3.095338 4.804568 7 N 5.961696 4.632884 6.401379 2.827423 1.353280 8 N 7.155689 4.695674 5.976091 4.775044 2.188404 9 N 9.349481 12.806869 15.743323 9.480736 11.042462 10 C 3.851528 2.893035 5.669234 1.405986 2.467428 11 C 2.835342 3.114938 6.370763 2.391699 3.829715 12 C 3.661864 2.936377 6.370516 2.406420 1.449229 13 C 5.012731 2.370349 4.133316 2.419268 2.855181 14 C 3.921932 4.130812 6.401507 2.819276 5.019023 15 C 1.745798 4.153514 7.836426 3.015943 4.309136 16 C 5.232020 1.352905 3.587928 3.733902 3.364037 17 C 6.248242 3.613997 3.610243 2.745409 3.619520 18 C 2.534929 6.244640 9.960143 4.363565 5.648343 19 C 6.539250 2.333515 2.343459 4.864052 4.391657 20 C 7.395919 4.108375 2.353634 4.133145 4.592311 21 C 5.938544 3.559356 5.814110 4.190499 1.340958 22 C 1.716104 6.003502 10.142786 5.112774 5.861619 23 C 7.494041 3.588090 1.340451 4.989247 4.891877 24 C 3.982462 7.618106 11.112573 5.147315 6.596170 25 C 7.097035 5.173930 6.301237 4.035603 2.088803 26 C 4.707763 8.720746 12.419819 6.529076 7.777770 27 C 4.968322 8.014565 11.034721 4.831124 6.596657 28 C 6.081623 9.987672 13.517784 7.443190 8.781488 29 C 6.286883 9.374877 12.251162 6.001835 7.750599 30 C 6.760762 10.282389 13.442380 7.217968 8.770365 31 C 8.192099 11.674809 14.702784 8.445777 10.007657 32 H 2.776648 2.370472 6.075147 3.303774 4.076693 33 H 3.337931 3.902274 7.420184 2.565763 2.075214 34 H 3.338713 2.313478 6.390841 3.351786 2.059529 35 H 4.386684 4.978509 6.951283 2.528425 5.199197 36 H 4.789369 3.945040 5.471988 3.109155 5.151973 37 H 3.829587 4.646930 7.094314 3.846515 5.928549 38 H 5.213283 4.582864 6.354686 0.972400 2.490744 39 H 6.454324 4.491387 4.493804 2.326747 3.856755 40 H 6.945963 2.570733 2.607768 5.835693 5.079375 41 H 8.348580 5.191265 2.597027 4.752315 5.400491 42 H 5.815974 3.132143 5.825132 4.845566 2.128366 43 H 2.453221 6.811756 11.101077 6.152357 6.676738 44 H 8.044326 6.176472 6.755970 4.637001 3.129602 45 H 4.442049 8.712708 12.664824 7.040969 8.071809 46 H 4.895416 7.379559 10.105405 3.875942 5.879250 47 H 6.783432 10.855031 14.514986 8.490542 9.718302 48 H 7.107693 9.837691 12.361178 6.141174 8.011425 6 7 8 9 10 6 N 0.000000 7 N 5.127509 0.000000 8 N 6.974585 2.255207 0.000000 9 N 7.611387 10.683661 12.751688 0.000000 10 C 3.200743 2.981468 4.423494 10.326548 0.000000 11 C 2.490471 4.472253 5.863571 10.043050 1.558557 12 C 3.542960 2.429482 3.603141 10.337778 1.548945 13 C 4.650408 3.361982 4.201696 11.773990 1.536019 14 C 3.033256 5.406526 6.925688 10.123528 2.553372 15 C 1.296797 4.929694 6.484666 8.868315 2.546306 16 C 5.508260 4.199756 4.379277 12.879339 2.574753 17 C 5.473650 3.651657 4.517672 12.162329 2.547829 18 C 1.379048 6.023127 7.795240 6.865111 4.408485 19 C 6.841121 5.095160 4.850951 14.178271 3.864487 20 C 6.813194 4.640985 4.975600 13.519015 3.842108 21 C 6.042140 2.199896 1.322903 12.284034 3.533338 22 C 2.313750 6.499837 7.978149 7.767716 4.790065 23 C 7.379491 5.254586 5.111331 14.444936 4.328791 24 C 2.457353 6.731572 8.659786 5.389628 5.511432 25 C 6.437512 1.321988 1.355175 11.788152 4.084862 26 C 3.735584 7.966099 9.809870 4.831766 6.814775 27 C 2.838819 6.452289 8.555139 4.833234 5.539405 28 C 4.872911 8.810333 10.734186 3.509115 7.906574 29 C 4.221543 7.463653 9.596491 3.510561 6.832792 30 C 5.068342 8.587453 10.637971 2.595271 7.915578 31 C 6.469703 9.717108 11.783324 1.159827 9.236665 32 H 3.327570 4.962342 5.977442 10.938611 2.141267 33 H 2.953628 2.718884 4.199690 9.349400 2.163696 34 H 3.978882 3.304609 3.917324 10.979128 2.197513 35 H 2.804707 5.331900 7.108636 9.339620 2.827952 36 H 4.066923 5.511169 6.830765 11.085375 2.770619 37 H 3.275112 6.411630 7.883359 10.192941 3.500308 38 H 3.765295 1.996139 4.086637 9.639113 1.934735 39 H 5.243139 3.552160 4.839659 11.457847 2.711172 40 H 7.577118 5.915346 5.373677 15.021291 4.726319 41 H 7.552835 5.227852 5.582029 13.926103 4.710898 42 H 6.366240 3.227668 2.152016 12.879487 3.923531 43 H 3.356132 7.347522 8.724732 7.732909 5.806321 44 H 7.160551 2.101074 2.149842 11.988126 4.924122 45 H 4.091034 8.424289 10.120931 5.633837 7.123537 46 H 2.468037 5.638054 7.807821 5.651741 4.735006 47 H 5.836209 9.791446 11.655582 3.490587 8.895309 48 H 4.853909 7.547471 9.735221 3.492850 7.144981 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078111 0.000000 15 C 1.507329 2.897081 3.869496 2.494696 0.000000 16 C 3.169944 3.087171 1.393689 3.847569 4.491769 17 C 3.562863 3.641472 1.394819 3.623488 4.909771 18 C 3.672237 4.402780 5.887660 4.292493 2.217508 19 C 4.449366 4.387758 2.448824 4.869614 5.830852 20 C 4.740698 4.801024 2.438337 4.686302 6.165440 21 C 4.828558 2.528758 3.455041 6.032549 5.410088 22 C 3.915560 4.544755 6.179274 4.770779 2.436449 23 C 5.074580 5.075570 2.792874 5.197093 6.527615 24 C 4.939419 5.511981 7.017436 5.350468 3.585203 25 C 5.612332 3.474294 4.081731 6.530766 6.170852 26 C 6.159586 6.691775 8.323210 6.587695 4.722708 27 C 5.221375 5.696026 7.002981 5.436123 4.123588 28 C 7.352496 7.803627 9.419786 7.672013 5.972100 29 C 6.582600 6.965230 8.270769 6.703737 5.508380 30 C 7.535454 7.923756 9.398115 7.723672 6.301570 31 C 8.916111 9.246819 10.699516 9.037523 7.718825 32 H 1.093567 2.823435 2.632580 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180640 2.622266 34 H 2.744913 1.089057 2.864841 4.224336 3.064516 35 H 2.166401 4.186604 3.544981 1.090471 2.752860 36 H 2.171145 4.246145 2.707710 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223697 2.422519 2.716317 3.776985 3.753581 39 H 3.747119 3.882958 2.129605 3.621579 4.933987 40 H 5.163910 5.067190 3.424239 5.653256 6.474372 41 H 5.620680 5.709982 3.422457 5.386042 7.020784 42 H 4.985390 2.864713 3.750272 6.271226 5.563175 43 H 4.950675 5.415579 7.178692 5.814337 3.496194 44 H 6.468056 4.457379 4.879944 7.254390 7.021524 45 H 6.339446 6.911469 8.605122 6.862604 4.847032 46 H 4.575705 5.048163 6.140495 4.718315 3.721261 47 H 8.288939 8.730214 10.411787 8.629134 6.866645 48 H 7.048929 7.364333 8.505937 7.056894 6.141200 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627966 6.794393 0.000000 19 C 1.383786 2.782825 7.989661 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503140 4.153027 6.830210 4.224698 4.786066 22 C 6.652385 7.277874 1.367467 8.007325 8.547402 23 C 2.365087 2.384347 8.633150 1.386048 1.385025 24 C 7.896798 7.766724 1.475716 9.250552 9.139630 25 C 4.675774 4.180471 7.306994 5.288286 4.842666 26 C 9.120814 9.131345 2.510309 10.486275 10.498651 27 C 8.067670 7.524262 2.483249 9.374597 8.902694 28 C 10.308930 10.119095 3.780646 11.667214 11.499407 29 C 9.385735 8.689205 3.762904 10.674526 10.056101 30 C 10.429294 9.923378 4.269876 11.754470 11.300957 31 C 11.776649 11.142504 5.705296 13.086857 12.509682 32 H 2.753432 3.844324 4.310441 3.981216 4.814152 33 H 4.137565 4.473236 3.609988 5.461308 5.725486 34 H 2.924512 4.163911 4.685058 4.205069 5.162253 35 H 4.573155 3.832829 4.106378 5.595520 4.991234 36 H 3.389144 2.998901 5.355536 4.175110 3.850426 37 H 4.567136 4.625703 4.322654 5.534444 5.580566 38 H 3.998043 2.878850 4.908506 5.047147 4.192688 39 H 3.350037 1.083006 6.583923 3.865787 2.146102 40 H 2.151686 3.865191 8.644956 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403217 4.637620 7.079734 4.051970 5.151370 43 H 7.569217 8.314965 2.211930 8.913808 9.571535 44 H 5.560409 4.719848 8.034842 6.055915 5.273246 45 H 9.259950 9.533223 2.740588 10.625851 10.873236 46 H 7.289233 6.552378 2.671270 8.554089 7.922541 47 H 11.249156 11.154624 4.655520 12.615055 12.532640 48 H 9.710401 8.759417 4.630188 10.945413 10.094108 21 22 23 24 25 21 C 0.000000 22 C 6.879724 0.000000 23 C 4.794260 8.841029 0.000000 24 C 7.831681 2.538568 9.780702 0.000000 25 C 2.090242 7.712182 5.337702 8.008301 0.000000 26 C 8.956349 3.033331 11.088180 1.400292 9.210081 27 C 7.899069 3.763336 9.717082 1.400087 7.713726 28 C 9.984879 4.413439 12.185818 2.421514 10.026721 29 C 9.045036 4.946591 10.946908 2.421522 8.666576 30 C 10.026005 5.209402 12.123475 2.794358 9.781387 31 C 11.256989 6.620915 13.394929 4.229802 10.860541 32 H 4.832046 4.222210 4.842537 5.693605 5.970141 33 H 3.240698 3.837327 6.111862 4.603671 3.883706 34 H 2.645462 4.506832 5.150956 5.941779 4.135717 35 H 6.340954 4.877891 5.741590 4.913148 6.511712 36 H 6.021096 5.792350 4.342327 6.410444 6.494739 37 H 6.910493 4.659007 5.957929 5.393339 7.551697 38 H 3.707477 5.653486 5.091709 5.580993 3.188967 39 H 4.605848 7.257931 3.369882 7.385675 4.197512 40 H 4.711245 8.512578 2.161110 9.970308 6.014901 41 H 5.593945 9.417497 2.143793 9.809656 5.321469 42 H 1.080347 6.925073 4.875353 8.200753 3.149627 43 H 7.618100 1.079845 9.810923 2.943213 8.516118 44 H 3.134324 8.550980 5.900633 8.600377 1.080344 45 H 9.173219 2.746522 11.342641 2.161853 9.651729 46 H 7.210046 4.023726 8.801605 2.145956 6.906182 47 H 10.885149 5.077515 13.182006 3.404453 10.989047 48 H 9.312371 5.884858 11.087670 3.404658 8.695668 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805042 6.145935 8.074116 7.524363 8.389760 33 H 5.744758 4.810682 6.817073 6.047985 6.948011 34 H 7.008044 6.345494 8.214028 7.654692 8.499819 35 H 6.208000 4.753274 7.158066 5.933575 7.041447 36 H 7.668577 6.415697 8.736023 7.653730 8.731086 37 H 6.494387 5.650617 7.607804 6.897243 7.785091 38 H 6.940094 5.166843 7.779500 6.241397 7.477356 39 H 8.778626 6.965432 9.658685 8.037776 9.330829 40 H 11.148108 10.201856 12.377761 11.529004 12.553617 41 H 11.191359 9.445583 12.119489 10.520482 11.815852 42 H 9.257222 8.434485 10.368266 9.638377 10.542327 43 H 2.931366 4.299548 4.260164 5.300610 5.284871 44 H 9.805631 8.155461 10.514864 8.988982 10.142708 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261760 3.316125 0.000000 34 H 9.863775 2.595877 1.778730 0.000000 35 H 8.290718 3.058536 4.274442 4.726638 0.000000 36 H 10.018354 2.494292 4.741463 4.533668 1.776111 37 H 9.103977 2.475913 4.896142 4.856740 1.774528 38 H 8.643484 4.034869 2.566636 3.477956 3.475485 39 H 10.481067 4.297683 4.508464 4.620044 3.511440 40 H 13.912675 4.513628 6.141316 4.679871 6.473334 41 H 12.961104 5.788882 6.573286 6.162817 5.545001 42 H 11.821750 4.754465 3.634864 2.541872 6.739240 43 H 6.625170 5.158062 4.668447 5.281211 5.936030 44 H 11.126458 6.907393 4.773586 5.187332 7.119397 45 H 4.584070 6.830934 6.002466 7.062432 6.641830 46 H 4.598856 5.583475 4.264747 5.810335 3.948715 47 H 2.674809 8.949358 7.732892 9.072841 8.159116 48 H 2.675666 8.055529 6.498026 8.157915 6.177772 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975367 4.812362 0.000000 39 H 3.135353 4.678218 2.401712 0.000000 40 H 4.986882 6.192082 6.023744 4.948128 0.000000 41 H 4.510853 6.278303 4.741084 2.495395 4.297308 42 H 6.247474 7.042232 4.523977 5.261201 4.306514 43 H 6.831426 5.626113 6.641819 8.315986 9.351584 44 H 7.182067 8.308153 3.713296 4.573602 6.813154 45 H 7.950670 6.658825 7.493791 9.290993 11.200002 46 H 5.620732 5.092390 4.207766 5.937769 9.433579 47 H 9.705364 8.495265 8.826165 10.719882 13.288438 48 H 7.922217 7.343380 6.295811 8.002686 11.857124 41 42 43 44 45 41 H 0.000000 42 H 6.049614 0.000000 43 H 10.460687 7.595452 0.000000 44 H 5.553261 4.165320 9.357858 0.000000 45 H 11.635333 9.351994 2.297326 10.328880 0.000000 46 H 8.421685 7.814532 4.764747 7.318254 4.294074 47 H 13.172889 11.222028 4.718020 11.487206 2.455937 48 H 10.455788 9.999484 6.316572 8.894819 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479676 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833374 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6011443435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5590054435 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2365 2124. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3470 3240. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000373 -0.000002822 -0.000001888 2 9 0.000000267 -0.000001909 -0.000000408 3 9 -0.000000251 0.000001566 0.000000158 4 8 -0.000000222 0.000001356 0.000000442 5 7 0.000000198 -0.000000764 0.000002570 6 7 0.000000079 -0.000000274 -0.000001256 7 7 -0.000000099 0.000000427 0.000003372 8 7 0.000000100 -0.000000573 0.000004440 9 7 -0.000000124 0.000001735 -0.000000223 10 6 0.000000043 0.000000104 0.000000116 11 6 0.000000020 -0.000000284 -0.000001461 12 6 0.000000173 -0.000001083 0.000001180 13 6 -0.000000076 0.000000484 0.000000124 14 6 -0.000000160 0.000000927 -0.000002528 15 6 0.000000031 -0.000001049 -0.000001494 16 6 0.000000073 -0.000000528 -0.000000143 17 6 -0.000000291 0.000001939 0.000000343 18 6 0.000000280 -0.000001167 -0.000001298 19 6 -0.000000017 -0.000000200 -0.000000177 20 6 -0.000000362 0.000002287 0.000000393 21 6 0.000000275 -0.000001442 0.000003303 22 6 0.000000393 -0.000002645 -0.000001774 23 6 -0.000000110 0.000001196 0.000000174 24 6 -0.000000007 -0.000000630 -0.000001188 25 6 0.000000009 0.000000460 0.000004516 26 6 0.000000180 -0.000001341 -0.000001507 27 6 -0.000000091 0.000000732 -0.000000517 28 6 0.000000121 -0.000000685 -0.000001372 29 6 -0.000000038 0.000001298 -0.000000214 30 6 0.000000043 0.000000637 -0.000000707 31 6 -0.000000571 0.000001049 -0.000000197 32 1 0.000000155 -0.000001158 -0.000001818 33 1 0.000000179 -0.000001216 0.000001311 34 1 0.000000310 -0.000002111 0.000000828 35 1 -0.000000270 0.000001784 -0.000002234 36 1 -0.000000237 0.000001413 -0.000002550 37 1 -0.000000115 0.000000574 -0.000003643 38 1 -0.000000182 0.000001459 0.000001537 39 1 -0.000000373 0.000002759 0.000000553 40 1 0.000000165 -0.000001041 -0.000000320 41 1 -0.000000483 0.000003400 0.000000607 42 1 0.000000337 -0.000002389 0.000002987 43 1 0.000000488 -0.000003533 -0.000001811 44 1 -0.000000138 0.000001298 0.000005301 45 1 0.000000324 -0.000002390 -0.000001912 46 1 -0.000000189 0.000001321 -0.000000304 47 1 0.000000148 -0.000001343 -0.000001481 48 1 -0.000000358 0.000002372 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005301 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000398 RMS 0.000000088 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities 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 18 112 DE= -5.91D-12 DEPred=-4.24D-12 R= 1.39D+00 Trust test= 1.39D+00 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00218 0.00292 0.00362 0.00554 0.00646 Eigenvalues --- 0.00952 0.01042 0.01200 0.01497 0.01570 Eigenvalues --- 0.01766 0.01874 0.01968 0.02094 0.02104 Eigenvalues --- 0.02153 0.02165 0.02184 0.02199 0.02209 Eigenvalues --- 0.02216 0.02217 0.02228 0.02252 0.02267 Eigenvalues --- 0.02277 0.02285 0.02327 0.02336 0.02502 Eigenvalues --- 0.02546 0.02759 0.02883 0.03242 0.03934 Eigenvalues --- 0.04981 0.05196 0.05406 0.05617 0.05641 Eigenvalues --- 0.05714 0.05919 0.06346 0.06514 0.07053 Eigenvalues --- 0.07922 0.08376 0.08701 0.09361 0.12482 Eigenvalues --- 0.14286 0.14715 0.15310 0.15946 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16008 0.16022 Eigenvalues --- 0.16043 0.16127 0.16146 0.16363 0.17102 Eigenvalues --- 0.17662 0.19424 0.20735 0.21955 0.22033 Eigenvalues --- 0.22810 0.22986 0.23295 0.24071 0.24092 Eigenvalues --- 0.24320 0.24708 0.24884 0.25015 0.25162 Eigenvalues --- 0.25425 0.25972 0.26056 0.26601 0.27772 Eigenvalues --- 0.28791 0.29385 0.29802 0.31156 0.32307 Eigenvalues --- 0.32669 0.32982 0.33938 0.34507 0.34544 Eigenvalues --- 0.34629 0.34678 0.34870 0.35053 0.35129 Eigenvalues --- 0.35472 0.35483 0.35488 0.35628 0.35645 Eigenvalues --- 0.35722 0.35872 0.36021 0.36105 0.36293 Eigenvalues --- 0.36560 0.40158 0.41976 0.42229 0.42585 Eigenvalues --- 0.43103 0.43517 0.44508 0.45935 0.46378 Eigenvalues --- 0.46719 0.47005 0.47623 0.47803 0.47876 Eigenvalues --- 0.48240 0.48919 0.49843 0.50331 0.52063 Eigenvalues --- 0.52567 0.53601 0.55025 0.56316 0.61194 Eigenvalues --- 0.64320 0.66309 1.28139 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.94191211D-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= 2.17968560D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006345 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 -0.00000 -0.00000 3.24296 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 -0.00000 2.73864 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61497 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 -0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 -0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 -0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 -0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71259 A1 1.56136 0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 0.00000 0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 -0.00000 0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 -0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 -0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 -0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92178 A15 1.94445 0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 -0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 0.00000 -0.00000 -0.00000 1.85629 A18 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 -0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87472 0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A23 1.87827 -0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89911 A25 1.94837 -0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 0.00000 0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 0.00000 0.00000 0.00000 2.10632 A29 2.03128 -0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18366 0.00000 0.00000 -0.00000 -0.00000 2.18365 A39 2.08228 0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 A41 2.15878 -0.00000 0.00000 0.00000 0.00000 2.15879 A42 2.13251 -0.00000 0.00000 0.00000 0.00000 2.13251 A43 2.05890 -0.00000 0.00000 0.00000 0.00000 2.05890 A44 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A45 2.00355 -0.00000 0.00000 -0.00000 -0.00000 2.00355 A46 2.07296 -0.00000 0.00000 -0.00000 -0.00000 2.07296 A47 2.20659 0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04676 0.00000 0.00000 0.00000 0.00000 2.04677 A49 2.11199 -0.00000 0.00000 0.00000 0.00000 2.11200 A50 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12442 A51 2.06676 -0.00000 0.00000 0.00000 0.00000 2.06676 A52 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A53 2.09606 0.00000 0.00000 0.00000 0.00000 2.09606 A54 1.92810 0.00000 0.00000 0.00000 0.00000 1.92810 A55 2.14125 0.00000 0.00000 -0.00000 -0.00000 2.14124 A56 2.21382 -0.00000 0.00000 0.00000 0.00000 2.21383 A57 1.92114 0.00000 0.00000 0.00000 0.00000 1.92114 A58 2.11133 -0.00000 0.00000 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3.13339 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000407 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-8.132821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758882 -1.708887 2.595358 2 9 0 -3.549899 -0.981862 1.771356 3 9 0 -6.992969 -0.952884 -1.393288 4 8 0 -0.814889 0.231217 -1.270360 5 7 0 -2.111725 2.017693 0.699464 6 7 0 1.553706 -1.055947 0.250848 7 7 0 -1.844008 2.724655 -0.422988 8 7 0 -3.651491 3.571074 0.627031 9 7 0 8.626133 1.001697 -1.667498 10 6 0 -1.512628 -0.224605 -0.138025 11 6 0 -0.879756 -1.584671 0.284815 12 6 0 -1.359970 0.815568 0.999502 13 6 0 -2.998395 -0.432605 -0.467552 14 6 0 -0.817420 -2.562677 -0.892892 15 6 0 0.487347 -1.413741 0.896251 16 6 0 -3.943221 -0.796305 0.490256 17 6 0 -3.470646 -0.255231 -1.767951 18 6 0 2.655983 -0.987367 1.076713 19 6 0 -5.286854 -0.977073 0.213070 20 6 0 -4.810281 -0.426537 -2.099276 21 6 0 -3.195496 2.528499 1.301699 22 6 0 2.413455 -1.305278 2.384413 23 6 0 -5.696575 -0.784491 -1.096957 24 6 0 3.950457 -0.574596 0.500783 25 6 0 -2.794246 3.643725 -0.420038 26 6 0 5.148893 -0.723878 1.209503 27 6 0 3.985179 -0.018282 -0.783567 28 6 0 6.353249 -0.318179 0.657541 29 6 0 5.184398 0.388892 -1.346608 30 6 0 6.374174 0.241643 -0.625182 31 6 0 7.619623 0.661796 -1.202092 32 1 0 -1.533296 -2.001975 1.055938 33 1 0 -0.304784 1.077918 1.097335 34 1 0 -1.724090 0.427681 1.949768 35 1 0 -0.155889 -2.177008 -1.669270 36 1 0 -1.812397 -2.713187 -1.318464 37 1 0 -0.436372 -3.529162 -0.554839 38 1 0 -1.006744 1.179348 -1.369361 39 1 0 -2.756409 0.018067 -2.534811 40 1 0 -5.984388 -1.255947 0.992369 41 1 0 -5.164691 -0.286446 -3.113117 42 1 0 -3.603698 2.118346 2.214001 43 1 0 3.097927 -1.312048 3.219587 44 1 0 -2.863494 4.390512 -1.197634 45 1 0 5.150311 -1.171770 2.197057 46 1 0 3.058075 0.092143 -1.333403 47 1 0 7.277053 -0.438412 1.211782 48 1 0 5.203477 0.821394 -2.340494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446699 0.000000 3 F 8.750545 4.676596 0.000000 4 O 4.602666 4.266600 6.291731 0.000000 5 N 5.071705 3.494943 6.085268 2.958628 0.000000 6 N 2.560235 5.325806 8.703991 3.095337 4.804571 7 N 5.961689 4.632870 6.401374 2.827429 1.353280 8 N 7.155674 4.695639 5.976066 4.775043 2.188405 9 N 9.349484 12.806872 15.743314 9.480731 11.042479 10 C 3.851524 2.893034 5.669234 1.405985 2.467429 11 C 2.835344 3.114939 6.370758 2.391699 3.829714 12 C 3.661852 2.936376 6.370522 2.406418 1.449228 13 C 5.012728 2.370348 4.133316 2.419268 2.855183 14 C 3.921936 4.130815 6.401503 2.819279 5.019025 15 C 1.745798 4.153515 7.836422 3.015943 4.309135 16 C 5.232019 1.352905 3.587927 3.733902 3.364034 17 C 6.248239 3.613996 3.610243 2.745410 3.619529 18 C 2.534930 6.244640 9.960140 4.363560 5.648340 19 C 6.539248 2.333515 2.343459 4.864052 4.391657 20 C 7.395917 4.108375 2.353634 4.133146 4.592321 21 C 5.938526 3.559328 5.814102 4.190498 1.340958 22 C 1.716103 6.003501 10.142782 5.112767 5.861607 23 C 7.494039 3.588091 1.340450 4.989248 4.891883 24 C 3.982464 7.618107 11.112569 5.147310 6.596172 25 C 7.097026 5.173903 6.301215 4.035605 2.088803 26 C 4.707763 8.720735 12.419814 6.529060 7.777720 27 C 4.968327 8.014582 11.034718 4.831136 6.596727 28 C 6.081624 9.987663 13.517778 7.443175 8.781449 29 C 6.286889 9.374892 12.251156 6.001843 7.750665 30 C 6.760765 10.282391 13.442373 7.217963 8.770377 31 C 8.192102 11.674811 14.702775 8.445771 10.007672 32 H 2.776652 2.370472 6.075140 3.303773 4.076687 33 H 3.337924 3.902277 7.420187 2.565753 2.075214 34 H 3.338690 2.313486 6.390859 3.351786 2.059529 35 H 4.386684 4.978512 6.951282 2.528430 5.199203 36 H 4.789374 3.945046 5.471983 3.109156 5.151976 37 H 3.829593 4.646931 7.094306 3.846518 5.928548 38 H 5.213285 4.582856 6.354674 0.972400 2.490751 39 H 6.454322 4.491387 4.493803 2.326750 3.856767 40 H 6.945964 2.570736 2.607766 5.835694 5.079374 41 H 8.348577 5.191265 2.597028 4.752316 5.400503 42 H 5.815947 3.132111 5.825131 4.845562 2.128365 43 H 2.453218 6.811754 11.101073 6.152351 6.676726 44 H 8.044319 6.176444 6.755941 4.637004 3.129602 45 H 4.442048 8.712688 12.664823 7.040949 8.071717 46 H 4.895423 7.379589 10.105403 3.875973 5.879381 47 H 6.783431 10.855014 14.514978 8.490521 9.718233 48 H 7.107699 9.837715 12.361172 6.141191 8.011532 6 7 8 9 10 6 N 0.000000 7 N 5.127520 0.000000 8 N 6.974590 2.255207 0.000000 9 N 7.611385 10.683690 12.751729 0.000000 10 C 3.200743 2.981468 4.423485 10.326548 0.000000 11 C 2.490470 4.472254 5.863559 10.043045 1.558557 12 C 3.542959 2.429483 3.603140 10.337784 1.548946 13 C 4.650406 3.361977 4.201677 11.773986 1.536019 14 C 3.033252 5.406531 6.925678 10.123511 2.553374 15 C 1.296797 4.929699 6.484662 8.868314 2.546306 16 C 5.508260 4.199746 4.379248 12.879339 2.574754 17 C 5.473647 3.651658 4.517660 12.162320 2.547829 18 C 1.379048 6.023133 7.795243 6.865112 4.408483 19 C 6.841119 5.095150 4.850919 14.178268 3.864487 20 C 6.813190 4.640984 4.975585 13.519005 3.842108 21 C 6.042140 2.199896 1.322902 12.284061 3.533331 22 C 2.313749 6.499835 7.978143 7.767722 4.790060 23 C 7.379488 5.254581 5.111306 14.444929 4.328792 24 C 2.457353 6.731584 8.659799 5.389628 5.511431 25 C 6.437522 1.321988 1.355175 11.788194 4.084856 26 C 3.735594 7.966057 9.809824 4.831764 6.814761 27 C 2.838807 6.452375 8.555232 4.833233 5.539421 28 C 4.872917 8.810301 10.734153 3.509114 7.906562 29 C 4.221534 7.463735 9.596585 3.510562 6.832804 30 C 5.068341 8.587476 10.638002 2.595270 7.915577 31 C 6.469700 9.717134 11.783360 1.159827 9.236663 32 H 3.327570 4.962338 5.977422 10.938608 2.141265 33 H 2.953626 2.718885 4.199697 9.349406 2.163693 34 H 3.978872 3.304610 3.917324 10.979127 2.197515 35 H 2.804700 5.331910 7.108634 9.339597 2.827955 36 H 4.066919 5.511171 6.830750 11.085355 2.770620 37 H 3.275108 6.411634 7.883347 10.192924 3.500309 38 H 3.765306 1.996148 4.086639 9.639127 1.934733 39 H 5.243137 3.552167 4.839656 11.457836 2.711173 40 H 7.577118 5.915335 5.373641 15.021291 4.726320 41 H 7.552830 5.227854 5.582019 13.926089 4.710898 42 H 6.366233 3.227667 2.152017 12.879507 3.923521 43 H 3.356132 7.347520 8.724727 7.732922 5.806317 44 H 7.160564 2.101074 2.149842 11.988177 4.924116 45 H 4.091052 8.424206 10.120832 5.633834 7.123516 46 H 2.468014 5.638208 7.807979 5.651741 4.735038 47 H 5.836218 9.791384 11.655512 3.490586 8.895290 48 H 4.853895 7.547600 9.735368 3.492851 7.145002 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526251 2.528759 0.000000 14 C 1.532115 3.909994 3.078112 0.000000 15 C 1.507330 2.897078 3.869495 2.494695 0.000000 16 C 3.169944 3.087175 1.393689 3.847570 4.491769 17 C 3.562860 3.641478 1.394819 3.623485 4.909769 18 C 3.672237 4.402773 5.887658 4.292491 2.217508 19 C 4.449364 4.387762 2.448824 4.869613 5.830851 20 C 4.740695 4.801031 2.438337 4.686298 6.165437 21 C 4.828547 2.528757 3.455030 6.032540 5.410081 22 C 3.915560 4.544744 6.179271 4.770780 2.436449 23 C 5.074577 5.075577 2.792875 5.197090 6.527613 24 C 4.939418 5.511979 7.017434 5.350463 3.585204 25 C 5.612327 3.474293 4.081715 6.530762 6.170854 26 C 6.159596 6.691733 8.323200 6.587727 4.722716 27 C 5.221361 5.696074 7.002988 5.436070 4.123581 28 C 7.352503 7.803593 9.419776 7.672035 5.972106 29 C 6.582587 6.965273 8.270774 6.703689 5.508374 30 C 7.535450 7.923759 9.398112 7.723659 6.301569 31 C 8.916106 9.246823 10.699512 9.037506 7.718824 32 H 1.093567 2.823433 2.632576 2.150536 2.110573 33 H 2.842563 1.091703 3.462093 4.180638 2.622265 34 H 2.744910 1.089057 2.864853 4.224335 3.064505 35 H 2.166401 4.186605 3.544984 1.090471 2.752857 36 H 2.171145 4.246147 2.707711 1.092585 3.447077 37 H 2.163944 4.705921 4.019982 1.092507 2.726522 38 H 3.223698 2.422523 2.716307 3.776986 3.753588 39 H 3.747117 3.882965 2.129606 3.621576 4.933985 40 H 5.163910 5.067196 3.424240 5.653257 6.474373 41 H 5.620676 5.709989 3.422457 5.386036 7.020780 42 H 4.985374 2.864708 3.750262 6.271212 5.563161 43 H 4.950675 5.415568 7.178688 5.814337 3.496193 44 H 6.468052 4.457378 4.879926 7.254387 7.021528 45 H 6.339469 6.911396 8.605110 6.862669 4.847048 46 H 4.575680 5.048258 6.140512 4.718218 3.721248 47 H 8.288951 8.730159 10.411773 8.629174 6.866653 48 H 7.048909 7.364404 8.505947 7.056819 6.141191 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627965 6.794390 0.000000 19 C 1.383785 2.782824 7.989659 0.000000 20 C 2.755757 1.390590 8.133052 2.424285 0.000000 21 C 3.503120 4.153024 6.830208 4.224681 4.786063 22 C 6.652383 7.277869 1.367467 8.007322 8.547398 23 C 2.365087 2.384347 8.633148 1.386048 1.385025 24 C 7.896797 7.766719 1.475716 9.250551 9.139625 25 C 4.675750 4.180460 7.307002 5.288260 4.842651 26 C 9.120805 9.131337 2.510310 10.486267 10.498646 27 C 8.067680 7.524260 2.483250 9.374602 8.902689 28 C 10.308922 10.119086 3.780647 11.667207 11.499399 29 C 9.385743 8.689201 3.762905 10.674529 10.056094 30 C 10.429293 9.923371 4.269877 11.754467 11.300948 31 C 11.776648 11.142495 5.705297 13.086853 12.509672 32 H 2.753429 3.844319 4.310444 3.981212 4.814146 33 H 4.137568 4.473235 3.609982 5.461312 5.725487 34 H 2.924527 4.163924 4.685043 4.205085 5.162269 35 H 4.573158 3.832830 4.106372 5.595521 4.991234 36 H 3.389147 2.998896 5.355534 4.175110 3.850421 37 H 4.567135 4.625699 4.322655 5.534440 5.580560 38 H 3.998034 2.878838 4.908514 5.047136 4.192676 39 H 3.350038 1.083006 6.583919 3.865787 2.146102 40 H 2.151687 3.865191 8.644956 1.082420 3.409505 41 H 3.838781 2.163384 8.899939 3.399325 1.083100 42 H 3.403198 4.637619 7.079723 4.051957 5.151372 43 H 7.569214 8.314960 2.211931 8.913805 9.571530 44 H 5.560382 4.719834 8.034854 6.055884 5.273225 45 H 9.259938 9.533217 2.740592 10.625842 10.873234 46 H 7.289253 6.552382 2.671270 8.554101 7.922538 47 H 11.249143 11.154613 4.655521 12.615044 12.532632 48 H 9.710415 8.759415 4.630189 10.945420 10.094100 21 22 23 24 25 21 C 0.000000 22 C 6.879712 0.000000 23 C 4.794252 8.841026 0.000000 24 C 7.831686 2.538570 9.780699 0.000000 25 C 2.090241 7.712180 5.337681 8.008318 0.000000 26 C 8.956298 3.033325 11.088175 1.400292 9.210039 27 C 7.899147 3.763346 9.717081 1.400087 7.713822 28 C 9.984841 4.413438 12.185811 2.421515 10.026691 29 C 9.045113 4.946601 10.946905 2.421523 8.666673 30 C 10.026024 5.209407 12.123469 2.794359 9.781419 31 C 11.257013 6.620920 13.394922 4.229802 10.860579 32 H 4.832028 4.222212 4.842532 5.693607 5.970128 33 H 3.240704 3.837319 6.111865 4.603668 3.883710 34 H 2.645461 4.506810 5.150974 5.941767 4.135717 35 H 6.340951 4.877887 5.741590 4.913138 6.511716 36 H 6.021087 5.792351 4.342324 6.410438 6.494731 37 H 6.910481 4.659010 5.957924 5.393336 7.551692 38 H 3.707479 5.653491 5.091698 5.581004 3.188970 39 H 4.605851 7.257926 3.369882 7.385670 4.197510 40 H 4.711225 8.512578 2.161109 9.970308 6.014873 41 H 5.593947 9.417492 2.143793 9.809649 5.321459 42 H 1.080347 6.925054 4.875350 8.200751 3.149627 43 H 7.618088 1.079845 9.810920 2.943219 8.516118 44 H 3.134324 8.550981 5.900606 8.600398 1.080344 45 H 9.173120 2.746508 11.342639 2.161854 9.651640 46 H 7.210183 4.023740 8.801608 2.145956 6.906347 47 H 10.885077 5.077510 13.181998 3.404454 10.988982 48 H 9.312493 5.884871 11.087669 3.404659 8.695819 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720267 3.721135 2.454035 2.454726 1.435443 32 H 6.805054 6.145924 8.074125 7.524353 8.389759 33 H 5.744706 4.810742 6.817032 6.048036 6.948014 34 H 7.007994 6.345531 8.213986 7.654724 8.499815 35 H 6.208029 4.753211 7.158084 5.933516 7.041428 36 H 7.668606 6.415646 8.736042 7.653680 8.731070 37 H 6.494436 5.650550 7.607841 6.897181 7.785079 38 H 6.940078 5.166892 7.779488 6.241441 7.477369 39 H 8.778620 6.965428 9.658677 8.037770 9.330820 40 H 11.148103 10.201865 12.377755 11.529011 12.553617 41 H 11.191354 9.445573 12.119481 10.520469 11.815841 42 H 9.257165 8.434551 10.368222 9.638442 10.542338 43 H 2.931355 4.299568 4.260162 5.300632 5.284883 44 H 9.805593 8.155566 10.514838 8.989089 10.142748 45 H 1.084376 3.401791 2.132085 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394177 47 H 2.147221 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796443 0.000000 33 H 8.261764 3.316126 0.000000 34 H 9.863772 2.595874 1.778730 0.000000 35 H 8.290696 3.058537 4.274437 4.726637 0.000000 36 H 10.018335 2.494294 4.741462 4.533673 1.776111 37 H 9.103961 2.475913 4.896140 4.856736 1.774528 38 H 8.643497 4.034867 2.566638 3.477961 3.475490 39 H 10.481056 4.297679 4.508462 4.620055 3.511441 40 H 13.912675 4.513626 6.141323 4.679889 6.473337 41 H 12.961090 5.788876 6.573286 6.162833 5.544999 42 H 11.821766 4.754442 3.634868 2.541868 6.739232 43 H 6.625182 5.158063 4.668440 5.281188 5.936026 44 H 11.126504 6.907380 4.773590 5.187333 7.119402 45 H 4.584068 6.830959 6.002378 7.062349 6.641893 46 H 4.598854 5.583455 4.264864 5.810413 3.948597 47 H 2.674809 8.949372 7.732826 9.072778 8.159154 48 H 2.675666 8.055512 6.498109 8.157974 6.177682 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975361 4.812364 0.000000 39 H 3.135348 4.678215 2.401702 0.000000 40 H 4.986884 6.192079 6.023735 4.948127 0.000000 41 H 4.510846 6.278296 4.741071 2.495394 4.297308 42 H 6.247462 7.042214 4.523977 5.261205 4.306498 43 H 6.831426 5.626114 6.641825 8.315982 9.351583 44 H 7.182058 8.308150 3.713298 4.573596 6.813120 45 H 7.950732 6.658923 7.493759 9.290990 11.199995 46 H 5.620640 5.092266 4.207858 5.937768 9.433595 47 H 9.705402 8.495329 8.826140 10.719873 13.288428 48 H 7.922139 7.343283 6.295878 8.002679 11.857135 41 42 43 44 45 41 H 0.000000 42 H 6.049620 0.000000 43 H 10.460682 7.595432 0.000000 44 H 5.553244 4.165321 9.357862 0.000000 45 H 11.635334 9.351888 2.297286 10.328794 0.000000 46 H 8.421674 7.814653 4.764773 7.318428 4.294074 47 H 13.172882 11.221951 4.718009 11.487144 2.455934 48 H 10.455772 9.999592 6.316599 8.894985 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833378 0.0627951 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6017815457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5596425971 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 -0.000002 0.000001 Rot= 1.000000 -0.000002 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3125 609. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2382 721. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 5 cycles NFock= 5 Conv=0.19D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000222 -0.000002956 -0.000002033 2 9 0.000000169 -0.000001896 -0.000000333 3 9 -0.000000838 0.000001518 -0.000000044 4 8 -0.000000510 0.000001355 0.000000185 5 7 -0.000001029 -0.000000508 0.000002465 6 7 -0.000000110 -0.000000625 -0.000001017 7 7 0.000000227 0.000000356 0.000002997 8 7 0.000000365 -0.000000793 0.000004406 9 7 -0.000000546 0.000001612 -0.000000087 10 6 0.000000135 -0.000000030 0.000000462 11 6 0.000000166 -0.000000325 -0.000001340 12 6 0.000000481 -0.000001238 0.000000772 13 6 -0.000000330 0.000000516 0.000000116 14 6 -0.000000268 0.000001041 -0.000002500 15 6 0.000000248 -0.000000621 -0.000001682 16 6 0.000000822 -0.000000342 -0.000000121 17 6 -0.000000262 0.000002100 0.000000397 18 6 0.000000338 -0.000001089 -0.000001258 19 6 -0.000000854 -0.000000179 -0.000000699 20 6 -0.000000357 0.000002232 0.000000280 21 6 0.000000770 -0.000001542 0.000003561 22 6 0.000000473 -0.000002505 -0.000001629 23 6 0.000000753 0.000001201 0.000000791 24 6 0.000000069 -0.000000755 -0.000001244 25 6 0.000000010 0.000000382 0.000004774 26 6 0.000000090 -0.000001324 -0.000001652 27 6 -0.000000270 0.000000810 -0.000000343 28 6 -0.000000065 -0.000000788 -0.000001417 29 6 -0.000000102 0.000001326 -0.000000098 30 6 -0.000000165 0.000000531 -0.000000542 31 6 0.000000434 0.000001368 -0.000000601 32 1 0.000000280 -0.000001377 -0.000001800 33 1 0.000000195 -0.000001058 0.000001443 34 1 0.000000119 -0.000002149 0.000000805 35 1 -0.000000300 0.000001743 -0.000002186 36 1 -0.000000295 0.000001415 -0.000002551 37 1 -0.000000084 0.000000533 -0.000003710 38 1 0.000000099 0.000001656 0.000001581 39 1 -0.000000355 0.000002667 0.000000574 40 1 0.000000336 -0.000001047 -0.000000207 41 1 -0.000000494 0.000003383 0.000000653 42 1 0.000000095 -0.000002274 0.000002930 43 1 0.000000552 -0.000003500 -0.000001858 44 1 -0.000000191 0.000001277 0.000005296 45 1 0.000000315 -0.000002541 -0.000001893 46 1 -0.000000211 0.000001384 -0.000000304 47 1 0.000000224 -0.000001422 -0.000001494 48 1 -0.000000352 0.000002477 0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005296 RMS 0.000001470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000645 RMS 0.000000134 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 113 DE= 4.32D-11 DEPred=-8.13D-11 R=-5.31D-01 Trust test=-5.31D-01 RLast= 2.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00201 0.00307 0.00418 0.00481 0.00654 Eigenvalues --- 0.00954 0.01074 0.01205 0.01498 0.01571 Eigenvalues --- 0.01773 0.01879 0.01967 0.02097 0.02103 Eigenvalues --- 0.02153 0.02164 0.02191 0.02204 0.02211 Eigenvalues --- 0.02216 0.02219 0.02228 0.02252 0.02268 Eigenvalues --- 0.02277 0.02285 0.02325 0.02342 0.02499 Eigenvalues --- 0.02538 0.02761 0.02909 0.03221 0.03936 Eigenvalues --- 0.04986 0.05228 0.05395 0.05579 0.05622 Eigenvalues --- 0.05709 0.05956 0.06340 0.06561 0.07074 Eigenvalues --- 0.07905 0.08461 0.08721 0.09374 0.12514 Eigenvalues --- 0.14285 0.15260 0.15440 0.15949 0.16000 Eigenvalues --- 0.16002 0.16002 0.16005 0.16008 0.16021 Eigenvalues --- 0.16043 0.16126 0.16145 0.16354 0.17131 Eigenvalues --- 0.17741 0.19727 0.20798 0.21990 0.22090 Eigenvalues --- 0.22802 0.23122 0.23316 0.24075 0.24136 Eigenvalues --- 0.24320 0.24727 0.24886 0.25018 0.25156 Eigenvalues --- 0.25461 0.25971 0.26068 0.26563 0.27732 Eigenvalues --- 0.28955 0.29396 0.29820 0.31217 0.32315 Eigenvalues --- 0.32820 0.32957 0.33759 0.34511 0.34547 Eigenvalues --- 0.34630 0.34681 0.34872 0.35114 0.35278 Eigenvalues --- 0.35483 0.35488 0.35496 0.35611 0.35652 Eigenvalues --- 0.35717 0.35845 0.36014 0.36090 0.36314 Eigenvalues --- 0.36483 0.40217 0.42008 0.42250 0.42576 Eigenvalues --- 0.43465 0.43487 0.44565 0.45988 0.46250 Eigenvalues --- 0.46713 0.47096 0.47644 0.47840 0.47903 Eigenvalues --- 0.48376 0.48873 0.49899 0.50339 0.52209 Eigenvalues --- 0.52555 0.53609 0.55037 0.56364 0.61163 Eigenvalues --- 0.64397 0.66195 1.28212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-2.11197430D-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: 0.70106 0.29894 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24296 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73864 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 -0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 -0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61497 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 -0.00000 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-3.13860 D115 3.14063 0.00000 0.00000 -0.00000 0.00000 3.14063 D116 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D117 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D119 3.13339 -0.00000 -0.00000 0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.085600D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758882 -1.708881 2.595361 2 9 0 -3.549899 -0.981884 1.771357 3 9 0 -6.992977 -0.952887 -1.393279 4 8 0 -0.814896 0.231205 -1.270363 5 7 0 -2.111729 2.017690 0.699447 6 7 0 1.553706 -1.055949 0.250849 7 7 0 -1.843997 2.724647 -0.423005 8 7 0 -3.651462 3.571102 0.627015 9 7 0 8.626131 1.001713 -1.667494 10 6 0 -1.512632 -0.224614 -0.138026 11 6 0 -0.879756 -1.584677 0.284818 12 6 0 -1.359980 0.815563 0.999497 13 6 0 -2.998400 -0.432616 -0.467550 14 6 0 -0.817421 -2.562685 -0.892887 15 6 0 0.487348 -1.413741 0.896252 16 6 0 -3.943222 -0.796320 0.490258 17 6 0 -3.470654 -0.255236 -1.767947 18 6 0 2.655983 -0.987365 1.076714 19 6 0 -5.286858 -0.977086 0.213075 20 6 0 -4.810289 -0.426540 -2.099270 21 6 0 -3.195488 2.528518 1.301684 22 6 0 2.413455 -1.305270 2.384415 23 6 0 -5.696581 -0.784498 -1.096949 24 6 0 3.950457 -0.574594 0.500783 25 6 0 -2.794217 3.643735 -0.420054 26 6 0 5.148896 -0.723906 1.209491 27 6 0 3.985175 -0.018249 -0.783553 28 6 0 6.353252 -0.318204 0.657531 29 6 0 5.184394 0.388929 -1.346592 30 6 0 6.374173 0.241650 -0.625178 31 6 0 7.619622 0.661807 -1.202088 32 1 0 -1.533292 -2.001982 1.055944 33 1 0 -0.304795 1.077912 1.097342 34 1 0 -1.724113 0.427680 1.949760 35 1 0 -0.155895 -2.177015 -1.669268 36 1 0 -1.812399 -2.713200 -1.318453 37 1 0 -0.436367 -3.529169 -0.554834 38 1 0 -1.006735 1.179340 -1.369359 39 1 0 -2.756417 0.018066 -2.534807 40 1 0 -5.984388 -1.255964 0.992376 41 1 0 -5.164703 -0.286443 -3.113108 42 1 0 -3.603700 2.118375 2.213985 43 1 0 3.097928 -1.312033 3.219589 44 1 0 -2.863452 4.390523 -1.197652 45 1 0 5.150316 -1.171824 2.197033 46 1 0 3.058068 0.092199 -1.333381 47 1 0 7.277058 -0.438460 1.211762 48 1 0 5.203469 0.821456 -2.340467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446695 0.000000 3 F 8.750548 4.676596 0.000000 4 O 4.602666 4.266602 6.291730 0.000000 5 N 5.071708 3.494963 6.085262 2.958624 0.000000 6 N 2.560235 5.325807 8.703998 3.095340 4.804572 7 N 5.961684 4.632893 6.401382 2.827422 1.353280 8 N 7.155678 4.695691 5.976101 4.775045 2.188404 9 N 9.349484 12.806875 15.743322 9.480737 11.042475 10 C 3.851523 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114935 6.370765 2.391699 3.829715 12 C 3.661854 2.936380 6.370514 2.406420 1.449229 13 C 5.012728 2.370349 4.133316 2.419268 2.855182 14 C 3.921936 4.130806 6.401510 2.819276 5.019023 15 C 1.745798 4.153513 7.836428 3.015942 4.309136 16 C 5.232018 1.352905 3.587928 3.733902 3.364042 17 C 6.248241 3.613997 3.610243 2.745408 3.619517 18 C 2.534929 6.244640 9.960145 4.363564 5.648342 19 C 6.539249 2.333515 2.343459 4.864052 4.391660 20 C 7.395919 4.108375 2.353634 4.133144 4.592309 21 C 5.938534 3.559371 5.814115 4.190500 1.340958 22 C 1.716103 6.003500 10.142786 5.112769 5.861610 23 C 7.494041 3.588090 1.340451 4.989246 4.891877 24 C 3.982463 7.618108 11.112575 5.147315 6.596173 25 C 7.097023 5.173944 6.301246 4.035604 2.088803 26 C 4.707763 8.720739 12.419820 6.529068 7.777736 27 C 4.968326 8.014580 11.034724 4.831138 6.596709 28 C 6.081624 9.987667 13.517784 7.443183 8.781462 29 C 6.286887 9.374892 12.251163 6.001846 7.750648 30 C 6.760765 10.282394 13.442381 7.217970 8.770375 31 C 8.192102 11.674814 14.702783 8.445778 10.007669 32 H 2.776648 2.370468 6.075150 3.303774 4.076695 33 H 3.337916 3.902276 7.420183 2.565764 2.075213 34 H 3.338705 2.313481 6.390838 3.351786 2.059529 35 H 4.386688 4.978504 6.951284 2.528425 5.199197 36 H 4.789372 3.945034 5.471991 3.109155 5.151974 37 H 3.829595 4.646924 7.094318 3.846515 5.928549 38 H 5.213274 4.582867 6.354689 0.972400 2.490743 39 H 6.454324 4.491387 4.493804 2.326747 3.856749 40 H 6.945962 2.570733 2.607769 5.835693 5.079380 41 H 8.348581 5.191265 2.597027 4.752314 5.400486 42 H 5.815965 3.132159 5.825136 4.845568 2.128366 43 H 2.453219 6.811753 11.101077 6.152353 6.676728 44 H 8.044313 6.176486 6.755981 4.637003 3.129602 45 H 4.442048 8.712693 12.664827 7.040957 8.071745 46 H 4.895422 7.379585 10.105409 3.875970 5.879345 47 H 6.783431 10.855020 14.514985 8.490531 9.718254 48 H 7.107697 9.837713 12.361180 6.141192 8.011503 6 7 8 9 10 6 N 0.000000 7 N 5.127511 0.000000 8 N 6.974588 2.255207 0.000000 9 N 7.611386 10.683671 12.751698 0.000000 10 C 3.200746 2.981469 4.423498 10.326552 0.000000 11 C 2.490471 4.472253 5.863575 10.043048 1.558557 12 C 3.542965 2.429482 3.603141 10.337790 1.548944 13 C 4.650410 3.361985 4.201704 11.773991 1.536019 14 C 3.033254 5.406526 6.925693 10.123518 2.553372 15 C 1.296796 4.929692 6.484666 8.868314 2.546306 16 C 5.508262 4.199762 4.379292 12.879342 2.574754 17 C 5.473653 3.651655 4.517676 12.162328 2.547829 18 C 1.379048 6.023123 7.795236 6.865112 4.408485 19 C 6.841123 5.095166 4.850967 14.178273 3.864487 20 C 6.813197 4.640984 4.975605 13.519013 3.842108 21 C 6.042144 2.199896 1.322903 12.284047 3.533341 22 C 2.313749 6.499825 7.978137 7.767720 4.790061 23 C 7.379493 5.254589 5.111341 14.444935 4.328791 24 C 2.457353 6.731572 8.659786 5.389629 5.511434 25 C 6.437514 1.321988 1.355175 11.788161 4.084866 26 C 3.735591 7.966060 9.809825 4.831766 6.814767 27 C 2.838811 6.452341 8.555195 4.833233 5.539420 28 C 4.872915 8.810300 10.734148 3.509116 7.906568 29 C 4.221537 7.463703 9.596546 3.510561 6.832805 30 C 5.068342 8.587460 10.637979 2.595271 7.915581 31 C 6.469702 9.717116 11.783333 1.159827 9.236668 32 H 3.327569 4.962343 5.977448 10.938609 2.141268 33 H 2.953633 2.718884 4.199688 9.349415 2.163696 34 H 3.978888 3.304609 3.917324 10.979143 2.197512 35 H 2.804706 5.331899 7.108639 9.339609 2.827952 36 H 4.066922 5.511171 6.830772 11.085365 2.770619 37 H 3.275108 6.411631 7.883365 10.192927 3.500308 38 H 3.765295 1.996138 4.086638 9.639115 1.934735 39 H 5.243143 3.552154 4.839657 11.457844 2.711172 40 H 7.577119 5.915353 5.373695 15.021294 4.726319 41 H 7.552838 5.227849 5.582031 13.926099 4.710897 42 H 6.366245 3.227668 2.152016 12.879502 3.923534 43 H 3.356132 7.347509 8.724718 7.732918 5.806318 44 H 7.160552 2.101074 2.149841 11.988132 4.924126 45 H 4.091047 8.424221 10.120850 5.633837 7.123524 46 H 2.468022 5.638156 7.807926 5.651740 4.735034 47 H 5.836215 9.791391 11.655516 3.490588 8.895298 48 H 4.853899 7.547554 9.735312 3.492849 7.145001 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909993 3.078112 0.000000 15 C 1.507329 2.897081 3.869496 2.494697 0.000000 16 C 3.169943 3.087172 1.393689 3.847567 4.491769 17 C 3.562866 3.641470 1.394819 3.623493 4.909773 18 C 3.672238 4.402780 5.887661 4.292494 2.217509 19 C 4.449366 4.387758 2.448824 4.869614 5.830853 20 C 4.740701 4.801021 2.438337 4.686307 6.165442 21 C 4.828561 2.528758 3.455047 6.032553 5.410089 22 C 3.915560 4.544749 6.179272 4.770782 2.436449 23 C 5.074582 5.075568 2.792875 5.197095 6.527617 24 C 4.939419 5.511986 7.017438 5.350466 3.585204 25 C 5.612335 3.474294 4.081738 6.530769 6.170851 26 C 6.159593 6.691751 8.323205 6.587719 4.722714 27 C 5.221366 5.696068 7.002990 5.436087 4.123583 28 C 7.352502 7.803610 9.419782 7.672031 5.972104 29 C 6.582593 6.965269 8.270777 6.703705 5.508376 30 C 7.535453 7.923766 9.398117 7.723665 6.301570 31 C 8.916109 9.246830 10.699518 9.037514 7.718825 32 H 1.093567 2.823435 2.632581 2.150535 2.110572 33 H 2.842562 1.091703 3.462093 4.180640 2.622264 34 H 2.744913 1.089057 2.864840 4.224336 3.064518 35 H 2.166401 4.186604 3.544981 1.090471 2.752861 36 H 2.171145 4.246145 2.707711 1.092585 3.447078 37 H 2.163945 4.705922 4.019984 1.092507 2.726524 38 H 3.223696 2.422518 2.716319 3.776986 3.753578 39 H 3.747123 3.882955 2.129605 3.621586 4.933989 40 H 5.163909 5.067191 3.424239 5.653254 6.474372 41 H 5.620684 5.709978 3.422457 5.386048 7.020786 42 H 4.985394 2.864713 3.750277 6.271230 5.563177 43 H 4.950675 5.415572 7.178689 5.814340 3.496193 44 H 6.468059 4.457379 4.879952 7.254394 7.021522 45 H 6.339462 6.911422 8.605115 6.862652 4.847043 46 H 4.575690 5.048239 6.140512 4.718248 3.721252 47 H 8.288948 8.730181 10.411780 8.629165 6.866651 48 H 7.048917 7.364391 8.505949 7.056843 6.141194 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627967 6.794395 0.000000 19 C 1.383786 2.782825 7.989662 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503151 4.153027 6.830209 4.224708 4.786067 22 C 6.652383 7.277872 1.367467 8.007324 8.547401 23 C 2.365087 2.384347 8.633152 1.386047 1.385025 24 C 7.896799 7.766725 1.475716 9.250554 9.139631 25 C 4.675786 4.180473 7.306989 5.288299 4.842670 26 C 9.120809 9.131344 2.510310 10.486272 10.498652 27 C 8.067681 7.524266 2.483250 9.374605 8.902696 28 C 10.308927 10.119093 3.780647 11.667212 11.499406 29 C 9.385745 8.689208 3.762905 10.674533 10.056102 30 C 10.429297 9.923379 4.269877 11.754473 11.300957 31 C 11.776652 11.142504 5.705297 13.086859 12.509681 32 H 2.753431 3.844328 4.310442 3.981218 4.814156 33 H 4.137565 4.473235 3.609987 5.461309 5.725485 34 H 2.924512 4.163908 4.685061 4.205068 5.162249 35 H 4.573152 3.832832 4.106379 5.595518 4.991237 36 H 3.389141 2.998907 5.355537 4.175109 3.850433 37 H 4.567134 4.625708 4.322655 5.534444 5.580572 38 H 3.998046 2.878851 4.908501 5.047150 4.192690 39 H 3.350037 1.083006 6.583924 3.865787 2.146102 40 H 2.151686 3.865191 8.644957 1.082420 3.409506 41 H 3.838781 2.163384 8.899946 3.399324 1.083099 42 H 3.403227 4.637620 7.079735 4.051980 5.151370 43 H 7.569214 8.314963 2.211931 8.913807 9.571533 44 H 5.560421 4.719853 8.034836 6.055929 5.273252 45 H 9.259942 9.533222 2.740590 10.625846 10.873239 46 H 7.289252 6.552387 2.671271 8.554103 7.922545 47 H 11.249148 11.154621 4.655520 12.615050 12.532639 48 H 9.710416 8.759421 4.630188 10.945423 10.094108 21 22 23 24 25 21 C 0.000000 22 C 6.879715 0.000000 23 C 4.794266 8.841029 0.000000 24 C 7.831683 2.538569 9.780703 0.000000 25 C 2.090242 7.712169 5.337711 8.008300 0.000000 26 C 8.956311 3.033327 11.088179 1.400292 9.210035 27 C 7.899123 3.763343 9.717086 1.400087 7.713781 28 C 9.984848 4.413438 12.185817 2.421515 10.026682 29 C 9.045088 4.946597 10.946911 2.421522 8.666629 30 C 10.026015 5.209406 12.123476 2.794360 9.781392 31 C 11.257001 6.620919 13.394929 4.229803 10.860548 32 H 4.832051 4.222210 4.842540 5.693605 5.970145 33 H 3.240696 3.837317 6.111861 4.603676 3.883704 34 H 2.645462 4.506829 5.150953 5.941786 4.135717 35 H 6.340956 4.877894 5.741590 4.913146 6.511714 36 H 6.021101 5.792352 4.342330 6.410442 6.494745 37 H 6.910497 4.659012 5.957933 5.393335 7.551700 38 H 3.707477 5.653477 5.091712 5.580991 3.188968 39 H 4.605845 7.257930 3.369882 7.385676 4.197509 40 H 4.711257 8.512577 2.161110 9.970309 6.014915 41 H 5.593943 9.417497 2.143793 9.809657 5.321470 42 H 1.080347 6.925066 4.875357 8.200758 3.149627 43 H 7.618089 1.079845 9.810922 2.943217 8.516103 44 H 3.134324 8.550965 5.900644 8.600373 1.080344 45 H 9.173147 2.746512 11.342642 2.161853 9.651651 46 H 7.210144 4.023736 8.801612 2.145956 6.906288 47 H 10.885093 5.077511 13.182004 3.404453 10.988982 48 H 9.312454 5.884867 11.087675 3.404658 8.695760 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805049 6.145928 8.074121 7.524356 8.389760 33 H 5.744726 4.810736 6.817050 6.048033 6.948024 34 H 7.008024 6.345535 8.214014 7.654730 8.499832 35 H 6.208026 4.753233 7.158085 5.933538 7.041439 36 H 7.668600 6.415664 8.736040 7.653699 8.731079 37 H 6.494421 5.650567 7.607829 6.897197 7.785081 38 H 6.940072 5.166870 7.779481 6.241421 7.477357 39 H 8.778625 6.965434 9.658684 8.037778 9.330828 40 H 11.148105 10.201865 12.377758 11.529012 12.553620 41 H 11.191361 9.445582 12.119489 10.520480 11.815851 42 H 9.257187 8.434537 10.368239 9.638427 10.542339 43 H 2.931358 4.299562 4.260162 5.300624 5.284879 44 H 9.805582 8.155516 10.514821 8.989035 10.142711 45 H 1.084376 3.401791 2.132086 3.872258 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261774 3.316123 0.000000 34 H 9.863789 2.595877 1.778730 0.000000 35 H 8.290708 3.058536 4.274443 4.726638 0.000000 36 H 10.018345 2.494292 4.741463 4.533667 1.776111 37 H 9.103965 2.475914 4.896141 4.856741 1.774527 38 H 8.643486 4.034869 2.566636 3.477955 3.475485 39 H 10.481065 4.297688 4.508462 4.620040 3.511446 40 H 13.912678 4.513628 6.141317 4.679870 6.473331 41 H 12.961101 5.788887 6.573284 6.162813 5.545006 42 H 11.821764 4.754471 3.634863 2.541872 6.739243 43 H 6.625178 5.158061 4.668436 5.281207 5.936033 44 H 11.126463 6.907398 4.773584 5.187333 7.119399 45 H 4.584069 6.830949 6.002406 7.062388 6.641880 46 H 4.598855 5.583463 4.264844 5.810405 3.948634 47 H 2.674810 8.949367 7.732851 9.072812 8.159149 48 H 2.675666 8.055518 6.498098 8.157972 6.177712 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975369 4.812362 0.000000 39 H 3.135363 4.678226 2.401711 0.000000 40 H 4.986879 6.192080 6.023747 4.948128 0.000000 41 H 4.510862 6.278311 4.741084 2.495395 4.297308 42 H 6.247479 7.042237 4.523977 5.261199 4.306526 43 H 6.831428 5.626118 6.641810 8.315984 9.351582 44 H 7.182074 8.308157 3.713298 4.573600 6.813170 45 H 7.950716 6.658894 7.493757 9.290994 11.199996 46 H 5.620671 5.092300 4.207825 5.937774 9.433594 47 H 9.705394 8.495309 8.826137 10.719880 13.288431 48 H 7.922166 7.343308 6.295853 8.002687 11.857136 41 42 43 44 45 41 H 0.000000 42 H 6.049612 0.000000 43 H 10.460686 7.595443 0.000000 44 H 5.553264 4.165320 9.357842 0.000000 45 H 11.635339 9.351925 2.297298 10.328798 0.000000 46 H 8.421684 7.814624 4.764765 7.318361 4.294074 47 H 13.172890 11.221977 4.718011 11.487136 2.455934 48 H 10.455783 9.999564 6.316590 8.894914 4.956298 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833371 0.0627951 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6007080221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5585691604 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 4.08D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 594. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000390 -0.000002798 -0.000001876 2 9 0.000000246 -0.000001871 -0.000000503 3 9 -0.000000196 0.000001534 0.000000184 4 8 -0.000000112 0.000001339 0.000000485 5 7 0.000000131 -0.000000829 0.000002798 6 7 0.000000183 -0.000000252 -0.000001382 7 7 0.000000117 0.000000496 0.000003192 8 7 0.000000102 -0.000000903 0.000004533 9 7 -0.000000148 0.000001704 -0.000000196 10 6 -0.000000086 0.000000131 0.000000034 11 6 -0.000000001 -0.000000363 -0.000001485 12 6 0.000000200 -0.000001098 0.000001241 13 6 -0.000000114 0.000000560 -0.000000065 14 6 -0.000000167 0.000000921 -0.000002579 15 6 0.000000079 -0.000001039 -0.000001354 16 6 0.000000040 -0.000000544 0.000000029 17 6 -0.000000203 0.000001895 0.000000463 18 6 0.000000049 -0.000001240 -0.000001407 19 6 0.000000192 -0.000000202 0.000000045 20 6 -0.000000303 0.000002292 0.000000384 21 6 0.000000149 -0.000001231 0.000003270 22 6 0.000000359 -0.000002653 -0.000001638 23 6 -0.000000299 0.000001250 -0.000000051 24 6 0.000000064 -0.000000558 -0.000001131 25 6 -0.000000140 0.000000572 0.000004542 26 6 0.000000286 -0.000001410 -0.000001414 27 6 -0.000000101 0.000000829 -0.000000650 28 6 0.000000116 -0.000000797 -0.000001189 29 6 -0.000000207 0.000001353 -0.000000283 30 6 -0.000000028 0.000000624 -0.000000714 31 6 -0.000000395 0.000001125 -0.000000304 32 1 0.000000160 -0.000001125 -0.000001836 33 1 0.000000213 -0.000001201 0.000001310 34 1 0.000000306 -0.000002126 0.000000846 35 1 -0.000000272 0.000001780 -0.000002228 36 1 -0.000000207 0.000001431 -0.000002522 37 1 -0.000000128 0.000000590 -0.000003625 38 1 -0.000000228 0.000001449 0.000001532 39 1 -0.000000408 0.000002709 0.000000560 40 1 0.000000113 -0.000001036 -0.000000313 41 1 -0.000000498 0.000003369 0.000000587 42 1 0.000000416 -0.000002346 0.000002872 43 1 0.000000504 -0.000003536 -0.000001818 44 1 -0.000000123 0.000001266 0.000005258 45 1 0.000000321 -0.000002433 -0.000001989 46 1 -0.000000189 0.000001351 -0.000000276 47 1 0.000000177 -0.000001389 -0.000001504 48 1 -0.000000358 0.000002410 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005258 RMS 0.000001449 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 0.000000044 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 114 DE= -3.68D-11 DEPred=-4.09D-11 R= 9.02D-01 Trust test= 9.02D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00224 0.00310 0.00355 0.00518 0.00652 Eigenvalues --- 0.00967 0.01074 0.01237 0.01501 0.01576 Eigenvalues --- 0.01779 0.01876 0.01970 0.02096 0.02104 Eigenvalues --- 0.02153 0.02164 0.02190 0.02203 0.02210 Eigenvalues --- 0.02217 0.02219 0.02226 0.02252 0.02271 Eigenvalues --- 0.02276 0.02285 0.02325 0.02346 0.02503 Eigenvalues --- 0.02538 0.02759 0.02900 0.03196 0.03934 Eigenvalues --- 0.04977 0.05272 0.05405 0.05597 0.05622 Eigenvalues --- 0.05702 0.05920 0.06345 0.06576 0.07047 Eigenvalues --- 0.07920 0.08489 0.08693 0.09378 0.12525 Eigenvalues --- 0.14470 0.15219 0.15384 0.15950 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16008 0.16022 Eigenvalues --- 0.16044 0.16126 0.16144 0.16368 0.17122 Eigenvalues --- 0.17739 0.19854 0.20760 0.21980 0.22170 Eigenvalues --- 0.22812 0.23205 0.23309 0.24119 0.24167 Eigenvalues --- 0.24284 0.24752 0.24881 0.25018 0.25168 Eigenvalues --- 0.25491 0.25974 0.26089 0.26548 0.27803 Eigenvalues --- 0.28946 0.29403 0.29844 0.31244 0.32295 Eigenvalues --- 0.32744 0.33016 0.33998 0.34517 0.34549 Eigenvalues --- 0.34629 0.34674 0.34873 0.35126 0.35342 Eigenvalues --- 0.35481 0.35490 0.35507 0.35638 0.35653 Eigenvalues --- 0.35726 0.35850 0.36009 0.36078 0.36299 Eigenvalues --- 0.36635 0.40236 0.42008 0.42205 0.42601 Eigenvalues --- 0.43294 0.43594 0.44649 0.45956 0.46441 Eigenvalues --- 0.46729 0.47171 0.47630 0.47871 0.47932 Eigenvalues --- 0.48304 0.48973 0.49921 0.50283 0.52359 Eigenvalues --- 0.52579 0.53616 0.55064 0.56397 0.61313 Eigenvalues --- 0.64414 0.66423 1.28155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-3.18997458D-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: 0.70619 0.29381 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 0.00000 -0.00000 2.53308 R5 2.65693 0.00000 -0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 -0.00000 0.00000 2.19176 R16 2.94525 -0.00000 -0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 -0.00000 0.00000 -0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 -0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 -0.00000 0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 0.00000 0.00000 -0.00000 0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 0.00000 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R50 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 -0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 -0.00000 -0.00000 0.00000 0.00000 1.56136 A2 1.87569 -0.00000 -0.00000 0.00000 -0.00000 1.87569 A3 2.09721 0.00000 0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 -0.00000 -0.00000 0.00000 -0.00000 1.91070 A5 2.26821 -0.00000 -0.00000 0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 -0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 -0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 0.00000 -0.00000 0.00000 0.00000 1.79082 A9 1.87538 -0.00000 0.00000 -0.00000 0.00000 1.87538 A10 1.90163 0.00000 -0.00000 0.00000 -0.00000 1.90163 A11 1.92960 0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 0.00000 -0.00000 0.00000 0.00000 1.92490 A13 1.91008 0.00000 -0.00000 0.00000 -0.00000 1.91008 A14 1.92177 -0.00000 0.00000 -0.00000 0.00000 1.92177 A15 1.94445 0.00000 0.00000 -0.00000 0.00000 1.94445 A16 1.95992 0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85630 -0.00000 -0.00000 0.00000 -0.00000 1.85630 A18 1.92548 -0.00000 -0.00000 0.00000 -0.00000 1.92548 A19 1.89944 0.00000 0.00000 -0.00000 0.00000 1.89944 A20 1.87472 0.00000 0.00000 -0.00000 0.00000 1.87472 A21 1.93250 -0.00000 -0.00000 -0.00000 -0.00000 1.93250 A22 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A23 1.87827 0.00000 0.00000 -0.00000 0.00000 1.87827 A24 1.89912 0.00000 -0.00000 0.00000 -0.00000 1.89912 A25 1.94837 -0.00000 0.00000 -0.00000 0.00000 1.94837 A26 1.90769 -0.00000 -0.00000 0.00000 0.00000 1.90769 A27 2.14558 -0.00000 -0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 0.00000 0.00000 -0.00000 0.00000 2.10632 A29 2.03128 0.00000 -0.00000 0.00000 0.00000 2.03128 A30 1.92431 0.00000 -0.00000 0.00000 -0.00000 1.92431 A31 1.92868 -0.00000 0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 -0.00000 -0.00000 0.00000 -0.00000 1.91882 A33 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 0.00000 0.00000 -0.00000 0.00000 1.89820 A35 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A36 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0.00000 -0.00000 -0.75326 D7 1.36095 -0.00000 -0.00001 0.00000 -0.00000 1.36095 D8 3.03683 -0.00000 -0.00001 -0.00000 -0.00001 3.03682 D9 0.01047 -0.00000 0.00000 -0.00000 0.00000 0.01047 D10 -1.02959 -0.00000 0.00000 -0.00000 -0.00000 -1.02959 D11 1.05563 -0.00000 -0.00000 -0.00000 -0.00000 1.05562 D12 3.11982 0.00000 -0.00000 -0.00000 -0.00000 3.11982 D13 1.97010 -0.00000 -0.00001 -0.00000 -0.00001 1.97009 D14 -2.22787 -0.00000 -0.00001 -0.00000 -0.00001 -2.22788 D15 -0.16367 -0.00000 -0.00001 -0.00000 -0.00001 -0.16368 D16 -0.01670 0.00000 -0.00000 0.00000 -0.00000 -0.01670 D17 3.13073 -0.00000 0.00000 -0.00000 -0.00000 3.13073 D18 -3.02822 0.00000 0.00001 0.00000 0.00001 -3.02822 D19 0.11920 0.00000 0.00001 0.00000 0.00001 0.11921 D20 -0.00615 0.00000 0.00000 -0.00000 0.00000 -0.00615 D21 -3.13959 0.00000 -0.00000 0.00000 0.00000 -3.13959 D22 0.00176 -0.00000 -0.00000 -0.00000 -0.00000 0.00176 D23 -3.12652 -0.00000 -0.00000 -0.00000 -0.00000 -3.12652 D24 -0.00118 -0.00000 -0.00000 0.00000 -0.00000 -0.00118 D25 3.13496 0.00000 -0.00000 0.00000 -0.00000 3.13496 D26 0.01477 -0.00000 0.00000 -0.00000 0.00000 0.01477 D27 -3.13295 0.00000 -0.00000 0.00000 -0.00000 -3.13295 D28 -0.00840 0.00000 -0.00000 0.00000 0.00000 -0.00840 D29 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D30 -0.91472 -0.00000 0.00000 -0.00000 -0.00000 -0.91473 D31 1.25522 -0.00000 -0.00000 -0.00000 -0.00000 1.25522 D32 -2.98205 -0.00000 -0.00000 -0.00000 -0.00000 -2.98206 D33 -2.98531 -0.00000 0.00000 -0.00000 -0.00000 -2.98532 D34 -0.81537 -0.00000 0.00000 -0.00000 -0.00000 -0.81537 D35 1.23054 -0.00000 0.00000 -0.00000 -0.00000 1.23054 D36 1.18117 0.00000 0.00000 -0.00000 -0.00000 1.18117 D37 -2.93207 0.00000 -0.00000 -0.00000 -0.00000 -2.93207 D38 -0.88616 0.00000 -0.00000 -0.00000 -0.00000 -0.88616 D39 1.23296 0.00000 0.00000 0.00000 0.00000 1.23296 D40 -0.85107 0.00000 0.00000 0.00000 0.00000 -0.85107 D41 -2.95795 -0.00000 0.00000 0.00000 0.00000 -2.95795 D42 -2.99575 0.00000 0.00000 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0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D80 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13696 D81 0.00061 0.00000 -0.00000 0.00000 0.00000 0.00061 D82 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D83 3.13442 -0.00000 -0.00000 -0.00000 -0.00000 3.13442 D84 -0.00711 -0.00000 0.00000 -0.00000 0.00000 -0.00711 D85 0.00341 0.00000 -0.00000 0.00000 0.00000 0.00341 D86 -3.12311 -0.00000 -0.00000 -0.00000 -0.00000 -3.12311 D87 3.13051 0.00000 0.00000 0.00000 0.00000 3.13051 D88 0.00399 0.00000 -0.00000 0.00000 -0.00000 0.00399 D89 -2.92820 -0.00000 -0.00001 0.00000 -0.00001 -2.92820 D90 0.21509 -0.00000 -0.00001 0.00000 -0.00001 0.21509 D91 0.22841 -0.00000 -0.00001 0.00000 -0.00001 0.22840 D92 -2.91149 -0.00000 -0.00001 0.00000 -0.00001 -2.91149 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 D95 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 D96 3.14063 -0.00000 -0.00000 0.00000 0.00000 3.14063 D97 3.13973 0.00000 0.00000 -0.00000 0.00000 3.13973 D98 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13912 -0.00000 -0.00000 -0.00000 -0.00000 3.13912 D101 -3.13027 -0.00000 -0.00000 0.00000 -0.00000 -3.13027 D102 0.02489 -0.00000 -0.00000 0.00000 -0.00000 0.02489 D103 0.00963 0.00000 -0.00000 0.00000 0.00000 0.00963 D104 -3.11840 0.00000 -0.00000 0.00000 -0.00000 -3.11840 D105 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D106 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D107 -0.00762 0.00000 0.00000 -0.00000 0.00000 -0.00762 D108 3.13607 -0.00000 0.00000 -0.00000 -0.00000 3.13607 D109 -0.00514 -0.00000 0.00000 -0.00000 -0.00000 -0.00514 D110 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D111 3.12309 -0.00000 0.00000 -0.00000 0.00000 3.12309 D112 -0.01174 -0.00000 0.00000 -0.00000 0.00000 -0.01174 D113 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D114 -3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D115 3.14063 0.00000 -0.00000 0.00000 0.00000 3.14063 D116 0.00087 0.00000 -0.00000 0.00000 -0.00000 0.00087 D117 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13338 0.00000 0.00000 -0.00000 0.00000 3.13339 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 -0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 -0.00000 0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 -0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 -0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.000035D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708876 2.595361 2 9 0 -3.549901 -0.981874 1.771357 3 9 0 -6.992973 -0.952889 -1.393286 4 8 0 -0.814894 0.231214 -1.270359 5 7 0 -2.111735 2.017691 0.699455 6 7 0 1.553708 -1.055946 0.250849 7 7 0 -1.844007 2.724652 -0.422995 8 7 0 -3.651485 3.571086 0.627019 9 7 0 8.626137 1.001697 -1.667499 10 6 0 -1.512631 -0.224608 -0.138024 11 6 0 -0.879754 -1.584671 0.284819 12 6 0 -1.359980 0.815568 0.999501 13 6 0 -2.998398 -0.432611 -0.467551 14 6 0 -0.817419 -2.562678 -0.892888 15 6 0 0.487349 -1.413736 0.896253 16 6 0 -3.943222 -0.796313 0.490257 17 6 0 -3.470649 -0.255235 -1.767949 18 6 0 2.655986 -0.987363 1.076714 19 6 0 -5.286857 -0.977081 0.213072 20 6 0 -4.810284 -0.426542 -2.099274 21 6 0 -3.195501 2.528507 1.301688 22 6 0 2.413457 -1.305268 2.384415 23 6 0 -5.696578 -0.784497 -1.096954 24 6 0 3.950460 -0.574595 0.500782 25 6 0 -2.794237 3.643730 -0.420047 26 6 0 5.148898 -0.723902 1.209492 27 6 0 3.985180 -0.018258 -0.783557 28 6 0 6.353255 -0.318204 0.657531 29 6 0 5.184399 0.388916 -1.346597 30 6 0 6.374178 0.241642 -0.625181 31 6 0 7.619627 0.661795 -1.202092 32 1 0 -1.533291 -2.001977 1.055943 33 1 0 -0.304796 1.077920 1.097344 34 1 0 -1.724109 0.427681 1.949765 35 1 0 -0.155892 -2.177007 -1.669269 36 1 0 -1.812397 -2.713192 -1.318455 37 1 0 -0.436365 -3.529162 -0.554836 38 1 0 -1.006737 1.179348 -1.369355 39 1 0 -2.756411 0.018065 -2.534808 40 1 0 -5.984389 -1.255957 0.992372 41 1 0 -5.164695 -0.286448 -3.113113 42 1 0 -3.603712 2.118359 2.213988 43 1 0 3.097930 -1.312033 3.219589 44 1 0 -2.863478 4.390518 -1.197644 45 1 0 5.150317 -1.171814 2.197037 46 1 0 3.058073 0.092186 -1.333387 47 1 0 7.277060 -0.438455 1.211765 48 1 0 5.203476 0.821435 -2.340476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446700 0.000000 3 F 8.750549 4.676596 0.000000 4 O 4.602665 4.266601 6.291730 0.000000 5 N 5.071707 3.494952 6.085260 2.958626 0.000000 6 N 2.560235 5.325811 8.703996 3.095340 4.804577 7 N 5.961685 4.632882 6.401377 2.827425 1.353280 8 N 7.155678 4.695666 5.976080 4.775043 2.188404 9 N 9.349484 12.806880 15.743322 9.480739 11.042491 10 C 3.851522 2.893035 5.669234 1.405986 2.467428 11 C 2.835343 3.114939 6.370763 2.391699 3.829715 12 C 3.661853 2.936377 6.370516 2.406419 1.449229 13 C 5.012728 2.370349 4.133316 2.419268 2.855180 14 C 3.921937 4.130811 6.401506 2.819277 5.019023 15 C 1.745798 4.153517 7.836427 3.015942 4.309137 16 C 5.232020 1.352905 3.587928 3.733902 3.364035 17 C 6.248240 3.613997 3.610243 2.745408 3.619520 18 C 2.534929 6.244645 9.960145 4.363563 5.648348 19 C 6.539251 2.333515 2.343459 4.864052 4.391655 20 C 7.395918 4.108375 2.353634 4.133144 4.592311 21 C 5.938533 3.559349 5.814103 4.190499 1.340958 22 C 1.716103 6.003504 10.142786 5.112768 5.861613 23 C 7.494041 3.588090 1.340451 4.989246 4.891875 24 C 3.982463 7.618113 11.112574 5.147316 6.596182 25 C 7.097024 5.173925 6.301229 4.035604 2.088803 26 C 4.707763 8.720742 12.419820 6.529068 7.777742 27 C 4.968326 8.014586 11.034724 4.831140 6.596725 28 C 6.081624 9.987671 13.517784 7.443184 8.781470 29 C 6.286888 9.374897 12.251163 6.001849 7.750665 30 C 6.760765 10.282399 13.442381 7.217971 8.770389 31 C 8.192102 11.674819 14.702783 8.445780 10.007684 32 H 2.776649 2.370473 6.075149 3.303774 4.076692 33 H 3.337919 3.902275 7.420184 2.565761 2.075214 34 H 3.338701 2.313480 6.390844 3.351786 2.059529 35 H 4.386688 4.978508 6.951280 2.528426 5.199198 36 H 4.789373 3.945038 5.471986 3.109156 5.151973 37 H 3.829596 4.646930 7.094313 3.846516 5.928549 38 H 5.213275 4.582863 6.354685 0.972400 2.490746 39 H 6.454321 4.491387 4.493804 2.326747 3.856756 40 H 6.945965 2.570734 2.607768 5.835693 5.079372 41 H 8.348579 5.191265 2.597027 4.752314 5.400491 42 H 5.815962 3.132134 5.825125 4.845565 2.128366 43 H 2.453219 6.811757 11.101077 6.152352 6.676732 44 H 8.044315 6.176467 6.755961 4.637003 3.129602 45 H 4.442047 8.712696 12.664827 7.040956 8.071747 46 H 4.895423 7.379591 10.105409 3.875974 5.879365 47 H 6.783431 10.855024 14.514985 8.490531 9.718261 48 H 7.107698 9.837719 12.361180 6.141196 8.011524 6 7 8 9 10 6 N 0.000000 7 N 5.127519 0.000000 8 N 6.974594 2.255207 0.000000 9 N 7.611386 10.683692 12.751728 0.000000 10 C 3.200747 2.981469 4.423492 10.326555 0.000000 11 C 2.490471 4.472254 5.863568 10.043048 1.558557 12 C 3.542968 2.429482 3.603140 10.337798 1.548945 13 C 4.650410 3.361981 4.201690 11.773993 1.536019 14 C 3.033252 5.406528 6.925685 10.123514 2.553372 15 C 1.296797 4.929695 6.484666 8.868314 2.546306 16 C 5.508264 4.199754 4.379269 12.879345 2.574754 17 C 5.473651 3.651657 4.517666 12.162327 2.547829 18 C 1.379048 6.023132 7.795246 6.865112 4.408486 19 C 6.841124 5.095157 4.850940 14.178275 3.864487 20 C 6.813194 4.640984 4.975592 13.519012 3.842108 21 C 6.042148 2.199897 1.322902 12.284069 3.533336 22 C 2.313749 6.499831 7.978145 7.767721 4.790062 23 C 7.379492 5.254584 5.111320 14.444936 4.328791 24 C 2.457353 6.731585 8.659802 5.389628 5.511436 25 C 6.437522 1.321988 1.355175 11.788190 4.084862 26 C 3.735591 7.966070 9.809839 4.831765 6.814768 27 C 2.838810 6.452362 8.555218 4.833233 5.539424 28 C 4.872916 8.810313 10.734166 3.509116 7.906569 29 C 4.221537 7.463725 9.596573 3.510561 6.832809 30 C 5.068342 8.587478 10.638003 2.595271 7.915584 31 C 6.469702 9.717136 11.783361 1.159827 9.236671 32 H 3.327569 4.962341 5.977438 10.938609 2.141267 33 H 2.953638 2.718883 4.199691 9.349424 2.163696 34 H 3.978888 3.304609 3.917324 10.979147 2.197513 35 H 2.804704 5.331903 7.108634 9.339604 2.827952 36 H 4.066921 5.511170 6.830759 11.085360 2.770619 37 H 3.275106 6.411632 7.883356 10.192921 3.500308 38 H 3.765299 1.996142 4.086638 9.639124 1.934735 39 H 5.243139 3.552161 4.839656 11.457843 2.711172 40 H 7.577121 5.915343 5.373665 15.021297 4.726319 41 H 7.552835 5.227852 5.582022 13.926097 4.710897 42 H 6.366248 3.227668 2.152016 12.879522 3.923528 43 H 3.356132 7.347516 8.724728 7.732919 5.806318 44 H 7.160561 2.101074 2.149842 11.988166 4.924121 45 H 4.091048 8.424226 10.120858 5.633836 7.123524 46 H 2.468020 5.638181 7.807952 5.651741 4.735039 47 H 5.836216 9.791402 11.655533 3.490588 8.895299 48 H 4.853898 7.547581 9.735345 3.492850 7.145005 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078110 0.000000 15 C 1.507330 2.897082 3.869496 2.494696 0.000000 16 C 3.169945 3.087171 1.393689 3.847568 4.491771 17 C 3.562863 3.641473 1.394819 3.623487 4.909771 18 C 3.672238 4.402783 5.887661 4.292492 2.217508 19 C 4.449367 4.387758 2.448824 4.869613 5.830854 20 C 4.740699 4.801024 2.438337 4.686301 6.165440 21 C 4.828555 2.528758 3.455037 6.032546 5.410088 22 C 3.915560 4.544751 6.179273 4.770781 2.436449 23 C 5.074580 5.075570 2.792875 5.197092 6.527616 24 C 4.939419 5.511991 7.017439 5.350463 3.585204 25 C 5.612332 3.474294 4.081728 6.530765 6.170853 26 C 6.159594 6.691753 8.323206 6.587719 4.722714 27 C 5.221366 5.696077 7.002992 5.436081 4.123583 28 C 7.352502 7.803613 9.419783 7.672029 5.972104 29 C 6.582592 6.965279 8.270779 6.703699 5.508376 30 C 7.535453 7.923773 9.398119 7.723661 6.301570 31 C 8.916109 9.246838 10.699520 9.037510 7.718825 32 H 1.093567 2.823434 2.632581 2.150535 2.110572 33 H 2.842564 1.091703 3.462093 4.180641 2.622267 34 H 2.744912 1.089057 2.864844 4.224335 3.064516 35 H 2.166401 4.186605 3.544979 1.090471 2.752860 36 H 2.171144 4.246145 2.707709 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726524 38 H 3.223697 2.422519 2.716317 3.776986 3.753579 39 H 3.747119 3.882959 2.129605 3.621578 4.933985 40 H 5.163911 5.067191 3.424239 5.653256 6.474375 41 H 5.620680 5.709982 3.422457 5.386041 7.020783 42 H 4.985386 2.864712 3.750267 6.271221 5.563174 43 H 4.950675 5.415574 7.178690 5.814339 3.496193 44 H 6.468056 4.457379 4.879940 7.254390 7.021525 45 H 6.339463 6.911422 8.605115 6.862654 4.847044 46 H 4.575689 5.048252 6.140515 4.718239 3.721252 47 H 8.288948 8.730183 10.411781 8.629165 6.866651 48 H 7.048916 7.364404 8.505952 7.056835 6.141193 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627969 6.794393 0.000000 19 C 1.383786 2.782825 7.989664 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503133 4.153023 6.830216 4.224690 4.786061 22 C 6.652386 7.277871 1.367467 8.007326 8.547400 23 C 2.365087 2.384347 8.633152 1.386048 1.385025 24 C 7.896802 7.766723 1.475716 9.250556 9.139630 25 C 4.675768 4.180467 7.307000 5.288279 4.842660 26 C 9.120811 9.131342 2.510310 10.486274 10.498650 27 C 8.067684 7.524266 2.483250 9.374608 8.902695 28 C 10.308929 10.119092 3.780647 11.667213 11.499405 29 C 9.385748 8.689208 3.762905 10.674536 10.056101 30 C 10.429300 9.923378 4.269877 11.754475 11.300955 31 C 11.776655 11.142503 5.705297 13.086861 12.509680 32 H 2.753433 3.844325 4.310442 3.981218 4.814153 33 H 4.137566 4.473235 3.609993 5.461309 5.725486 34 H 2.924515 4.163913 4.685061 4.205072 5.162256 35 H 4.573154 3.832827 4.106377 5.595518 4.991231 36 H 3.389142 2.998899 5.355536 4.175108 3.850425 37 H 4.567135 4.625702 4.322653 5.534443 5.580565 38 H 3.998042 2.878849 4.908506 5.047146 4.192688 39 H 3.350037 1.083006 6.583921 3.865787 2.146102 40 H 2.151686 3.865191 8.644960 1.082420 3.409506 41 H 3.838781 2.163384 8.899943 3.399324 1.083099 42 H 3.403209 4.637616 7.079740 4.051961 5.151365 43 H 7.569217 8.314962 2.211931 8.913809 9.571533 44 H 5.560403 4.719844 8.034848 6.055907 5.273239 45 H 9.259943 9.533221 2.740590 10.625848 10.873237 46 H 7.289256 6.552387 2.671271 8.554106 7.922544 47 H 11.249150 11.154619 4.655520 12.615051 12.532637 48 H 9.710420 8.759421 4.630189 10.945426 10.094108 21 22 23 24 25 21 C 0.000000 22 C 6.879720 0.000000 23 C 4.794254 8.841029 0.000000 24 C 7.831695 2.538569 9.780703 0.000000 25 C 2.090242 7.712177 5.337695 8.008316 0.000000 26 C 8.956320 3.033326 11.088179 1.400292 9.210050 27 C 7.899142 3.763344 9.717086 1.400087 7.713805 28 C 9.984861 4.413438 12.185817 2.421515 10.026700 29 C 9.045109 4.946598 10.946912 2.421522 8.666657 30 C 10.026033 5.209406 12.123476 2.794359 9.781417 31 C 11.257021 6.620919 13.394929 4.229802 10.860575 32 H 4.832042 4.222210 4.842539 5.693606 5.970138 33 H 3.240700 3.837322 6.111862 4.603683 3.883706 34 H 2.645462 4.506827 5.150959 5.941787 4.135717 35 H 6.340952 4.877893 5.741587 4.913142 6.511712 36 H 6.021091 5.792352 4.342325 6.410439 6.494737 37 H 6.910490 4.659012 5.957929 5.393332 7.551696 38 H 3.707478 5.653480 5.091709 5.580997 3.188969 39 H 4.605847 7.257927 3.369882 7.385673 4.197510 40 H 4.711236 8.512581 2.161110 9.970312 6.014893 41 H 5.593941 9.417495 2.143793 9.809654 5.321464 42 H 1.080347 6.925070 4.875346 8.200767 3.149627 43 H 7.618095 1.079845 9.810923 2.943218 8.516113 44 H 3.134324 8.550975 5.900625 8.600392 1.080344 45 H 9.173152 2.746511 11.342642 2.161853 9.651660 46 H 7.210165 4.023737 8.801613 2.145956 6.906316 47 H 10.885105 5.077510 13.182004 3.404453 10.988998 48 H 9.312480 5.884868 11.087675 3.404658 8.695793 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805050 6.145927 8.074122 7.524356 8.389760 33 H 5.744730 4.810747 6.817056 6.048045 6.948032 34 H 7.008022 6.345541 8.214014 7.654736 8.499836 35 H 6.208025 4.753226 7.158083 5.933531 7.041434 36 H 7.668600 6.415659 8.736038 7.653693 8.731075 37 H 6.494421 5.650559 7.607827 6.897188 7.785076 38 H 6.940076 5.166880 7.779487 6.241431 7.477365 39 H 8.778623 6.965432 9.658682 8.037776 9.330826 40 H 11.148108 10.201868 12.377761 11.529016 12.553623 41 H 11.191358 9.445579 12.119486 10.520477 11.815848 42 H 9.257194 8.434553 10.368249 9.638446 10.542354 43 H 2.931357 4.299563 4.260161 5.300626 5.284880 44 H 9.805599 8.155543 10.514842 8.989067 10.142739 45 H 1.084376 3.401791 2.132086 3.872258 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394177 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261783 3.316125 0.000000 34 H 9.863793 2.595876 1.778730 0.000000 35 H 8.290702 3.058536 4.274444 4.726638 0.000000 36 H 10.018341 2.494292 4.741464 4.533668 1.776111 37 H 9.103959 2.475914 4.896143 4.856739 1.774527 38 H 8.643494 4.034869 2.566635 3.477956 3.475486 39 H 10.481064 4.297684 4.508463 4.620046 3.511438 40 H 13.912681 4.513630 6.141317 4.679874 6.473333 41 H 12.961098 5.788883 6.573285 6.162820 5.544998 42 H 11.821782 4.754459 3.634866 2.541872 6.739237 43 H 6.625179 5.158061 4.668442 5.281205 5.936031 44 H 11.126495 6.907391 4.773586 5.187332 7.119398 45 H 4.584069 6.830950 6.002407 7.062384 6.641882 46 H 4.598855 5.583462 4.264859 5.810414 3.948623 47 H 2.674809 8.949367 7.732855 9.072810 8.159148 48 H 2.675666 8.055517 6.498112 8.157980 6.177702 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975368 4.812362 0.000000 39 H 3.135353 4.678217 2.401712 0.000000 40 H 4.986880 6.192082 6.023744 4.948128 0.000000 41 H 4.510852 6.278302 4.741083 2.495395 4.297308 42 H 6.247468 7.042227 4.523977 5.261199 4.306504 43 H 6.831428 5.626117 6.641813 8.315982 9.351586 44 H 7.182065 8.308153 3.713298 4.573600 6.813145 45 H 7.950718 6.658898 7.493759 9.290992 11.199999 46 H 5.620662 5.092288 4.207838 5.937772 9.433598 47 H 9.705394 8.495309 8.826141 10.719878 13.288434 48 H 7.922158 7.343297 6.295866 8.002686 11.857140 41 42 43 44 45 41 H 0.000000 42 H 6.049610 0.000000 43 H 10.460684 7.595448 0.000000 44 H 5.553255 4.165320 9.357853 0.000000 45 H 11.635336 9.351928 2.297295 10.328809 0.000000 46 H 8.421681 7.814643 4.764767 7.318392 4.294074 47 H 13.172887 11.221986 4.718010 11.487156 2.455934 48 H 10.455781 9.999586 6.316591 8.894951 4.956298 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833377 0.0627950 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6009206985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5587817952 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3026 1981. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1992 882. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000336 -0.000002807 -0.000001859 2 9 0.000000268 -0.000001904 -0.000000412 3 9 -0.000000277 0.000001567 0.000000154 4 8 -0.000000184 0.000001365 0.000000448 5 7 0.000000067 -0.000000740 0.000002465 6 7 0.000000036 -0.000000375 -0.000001242 7 7 -0.000000155 0.000000278 0.000003260 8 7 0.000000157 -0.000000491 0.000004574 9 7 -0.000000312 0.000001691 -0.000000136 10 6 0.000000007 0.000000132 0.000000162 11 6 0.000000042 -0.000000330 -0.000001449 12 6 0.000000178 -0.000001089 0.000001139 13 6 -0.000000111 0.000000491 0.000000148 14 6 -0.000000155 0.000000933 -0.000002536 15 6 0.000000168 -0.000001000 -0.000001566 16 6 0.000000132 -0.000000515 -0.000000141 17 6 -0.000000319 0.000001942 0.000000341 18 6 0.000000154 -0.000001157 -0.000001406 19 6 -0.000000063 -0.000000206 -0.000000220 20 6 -0.000000345 0.000002301 0.000000399 21 6 0.000000354 -0.000001456 0.000003335 22 6 0.000000400 -0.000002633 -0.000001683 23 6 -0.000000061 0.000001194 0.000000220 24 6 0.000000076 -0.000000617 -0.000001147 25 6 0.000000060 0.000000433 0.000004543 26 6 0.000000145 -0.000001422 -0.000001517 27 6 -0.000000153 0.000000787 -0.000000480 28 6 0.000000094 -0.000000879 -0.000001156 29 6 -0.000000305 0.000001422 -0.000000303 30 6 -0.000000156 0.000000564 -0.000000588 31 6 0.000000068 0.000001255 -0.000000502 32 1 0.000000165 -0.000001165 -0.000001822 33 1 0.000000165 -0.000001212 0.000001323 34 1 0.000000301 -0.000002129 0.000000827 35 1 -0.000000278 0.000001770 -0.000002220 36 1 -0.000000228 0.000001411 -0.000002534 37 1 -0.000000114 0.000000576 -0.000003641 38 1 -0.000000191 0.000001482 0.000001535 39 1 -0.000000378 0.000002748 0.000000555 40 1 0.000000172 -0.000001042 -0.000000310 41 1 -0.000000489 0.000003396 0.000000607 42 1 0.000000335 -0.000002356 0.000002972 43 1 0.000000507 -0.000003513 -0.000001803 44 1 -0.000000135 0.000001315 0.000005287 45 1 0.000000340 -0.000002490 -0.000001997 46 1 -0.000000197 0.000001411 -0.000000261 47 1 0.000000219 -0.000001432 -0.000001529 48 1 -0.000000342 0.000002495 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005287 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000064 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 115 DE= 4.05D-11 DEPred=-8.00D-12 R=-5.06D+00 Trust test=-5.06D+00 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00231 0.00307 0.00443 0.00522 0.00686 Eigenvalues --- 0.00948 0.01086 0.01203 0.01501 0.01555 Eigenvalues --- 0.01767 0.01879 0.01972 0.02098 0.02104 Eigenvalues --- 0.02153 0.02164 0.02191 0.02199 0.02211 Eigenvalues --- 0.02217 0.02218 0.02229 0.02253 0.02268 Eigenvalues --- 0.02278 0.02286 0.02323 0.02342 0.02500 Eigenvalues --- 0.02540 0.02766 0.02911 0.03217 0.03938 Eigenvalues --- 0.04994 0.05166 0.05397 0.05525 0.05622 Eigenvalues --- 0.05701 0.05960 0.06343 0.06556 0.07193 Eigenvalues --- 0.07945 0.08461 0.08700 0.09368 0.12512 Eigenvalues --- 0.14282 0.15131 0.15381 0.15951 0.16000 Eigenvalues --- 0.16002 0.16002 0.16005 0.16008 0.16023 Eigenvalues --- 0.16043 0.16125 0.16142 0.16359 0.17158 Eigenvalues --- 0.17717 0.19674 0.20662 0.21983 0.22112 Eigenvalues --- 0.22800 0.23163 0.23301 0.24059 0.24164 Eigenvalues --- 0.24340 0.24740 0.24901 0.25020 0.25148 Eigenvalues --- 0.25500 0.25975 0.26076 0.26570 0.27757 Eigenvalues --- 0.28952 0.29372 0.29832 0.31187 0.32308 Eigenvalues --- 0.32769 0.32972 0.33832 0.34509 0.34544 Eigenvalues --- 0.34627 0.34686 0.34865 0.35127 0.35277 Eigenvalues --- 0.35476 0.35484 0.35489 0.35608 0.35652 Eigenvalues --- 0.35719 0.35858 0.36011 0.36085 0.36300 Eigenvalues --- 0.36579 0.40276 0.41941 0.42243 0.42581 Eigenvalues --- 0.43280 0.43537 0.44637 0.45936 0.46247 Eigenvalues --- 0.46718 0.46981 0.47612 0.47832 0.47896 Eigenvalues --- 0.48351 0.48854 0.49893 0.50279 0.52134 Eigenvalues --- 0.52579 0.53641 0.54960 0.56333 0.61132 Eigenvalues --- 0.64315 0.66231 1.28040 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.12892964D-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= 2.30984317D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 -0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62784 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 -0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 -0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 -0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 -0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 0.00000 -0.00000 -0.00000 2.71259 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 -0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 0.00000 0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 -0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 -0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 0.00000 0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 -0.00000 0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 0.00000 0.00000 -0.00000 -0.00000 1.93250 A22 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 -0.00000 0.00000 0.00000 0.00000 1.89912 A25 1.94837 0.00000 0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A27 2.14558 -0.00000 0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 0.00000 0.00000 0.00000 0.00000 2.10632 A29 2.03128 -0.00000 0.00000 0.00000 0.00000 2.03128 A30 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A31 1.92868 -0.00000 0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 -0.00000 0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 -0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18366 0.00000 0.00000 -0.00000 -0.00000 2.18366 A39 2.08228 0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 2.04210 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A59 2.25062 -0.00000 0.00000 -0.00000 -0.00000 2.25062 A60 2.06846 -0.00000 0.00000 -0.00000 -0.00000 2.06846 A61 2.08445 -0.00000 0.00000 0.00000 0.00000 2.08445 A62 2.13027 0.00000 0.00000 0.00000 0.00000 2.13027 A63 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A64 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A65 2.07764 0.00000 0.00000 0.00000 0.00000 2.07764 A66 2.00330 0.00000 0.00000 0.00000 0.00000 2.00330 A67 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A68 2.15632 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10725 0.00000 0.00000 -0.00000 -0.00000 2.10725 A70 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A71 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A72 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.09931 -0.00000 0.00000 0.00000 0.00000 2.09931 A75 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A76 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A77 2.09460 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.961123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758883 -1.708877 2.595365 2 9 0 -3.549893 -0.981865 1.771364 3 9 0 -6.992981 -0.952879 -1.393260 4 8 0 -0.814894 0.231190 -1.270372 5 7 0 -2.111721 2.017691 0.699428 6 7 0 1.553706 -1.055952 0.250850 7 7 0 -1.843995 2.724637 -0.423032 8 7 0 -3.651461 3.571097 0.626986 9 7 0 8.626127 1.001740 -1.667475 10 6 0 -1.512630 -0.224619 -0.138030 11 6 0 -0.879756 -1.584681 0.284824 12 6 0 -1.359972 0.815566 0.999485 13 6 0 -2.998399 -0.432619 -0.467549 14 6 0 -0.817423 -2.562699 -0.892874 15 6 0 0.487348 -1.413743 0.896256 16 6 0 -3.943220 -0.796310 0.490266 17 6 0 -3.470656 -0.255247 -1.767946 18 6 0 2.655982 -0.987367 1.076715 19 6 0 -5.286856 -0.977072 0.213088 20 6 0 -4.810293 -0.426548 -2.099263 21 6 0 -3.195480 2.528521 1.301663 22 6 0 2.413457 -1.305271 2.384417 23 6 0 -5.696584 -0.784493 -1.096937 24 6 0 3.950455 -0.574593 0.500785 25 6 0 -2.794220 3.643722 -0.420087 26 6 0 5.148902 -0.723968 1.209467 27 6 0 3.985164 -0.018182 -0.783523 28 6 0 6.353258 -0.318259 0.657511 29 6 0 5.184382 0.389002 -1.346558 30 6 0 6.374170 0.241663 -0.625169 31 6 0 7.619618 0.661826 -1.202074 32 1 0 -1.533294 -2.001979 1.055952 33 1 0 -0.304787 1.077914 1.097325 34 1 0 -1.724102 0.427690 1.949752 35 1 0 -0.155889 -2.177040 -1.669255 36 1 0 -1.812400 -2.713208 -1.318445 37 1 0 -0.436379 -3.529182 -0.554811 38 1 0 -1.006738 1.179323 -1.369378 39 1 0 -2.756420 0.018044 -2.534810 40 1 0 -5.984387 -1.255941 0.992393 41 1 0 -5.164709 -0.286458 -3.113102 42 1 0 -3.603688 2.118387 2.213971 43 1 0 3.097932 -1.312030 3.219589 44 1 0 -2.863459 4.390501 -1.197692 45 1 0 5.150327 -1.171942 2.196983 46 1 0 3.058051 0.092311 -1.333331 47 1 0 7.277071 -0.438563 1.211721 48 1 0 5.203452 0.821580 -2.340411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446692 0.000000 3 F 8.750546 4.676596 0.000000 4 O 4.602669 4.266601 6.291731 0.000000 5 N 5.071711 3.494956 6.085255 2.958625 0.000000 6 N 2.560236 5.325802 8.703998 3.095338 4.804566 7 N 5.961690 4.632885 6.401369 2.827422 1.353280 8 N 7.155681 4.695676 5.976078 4.775045 2.188405 9 N 9.349480 12.806864 15.743324 9.480734 11.042453 10 C 3.851524 2.893034 5.669234 1.405986 2.467428 11 C 2.835342 3.114935 6.370766 2.391700 3.829715 12 C 3.661857 2.936377 6.370512 2.406420 1.449229 13 C 5.012729 2.370349 4.133316 2.419268 2.855180 14 C 3.921934 4.130810 6.401517 2.819277 5.019024 15 C 1.745797 4.153510 7.836428 3.015944 4.309134 16 C 5.232016 1.352904 3.587928 3.733902 3.364036 17 C 6.248242 3.613997 3.610243 2.745409 3.619515 18 C 2.534929 6.244634 9.960144 4.363563 5.648337 19 C 6.539247 2.333515 2.343459 4.864052 4.391653 20 C 7.395920 4.108375 2.353634 4.133145 4.592305 21 C 5.938535 3.559359 5.814101 4.190500 1.340958 22 C 1.716104 6.003496 10.142785 5.112773 5.861612 23 C 7.494040 3.588090 1.340451 4.989247 4.891871 24 C 3.982462 7.618101 11.112574 5.147314 6.596164 25 C 7.097028 5.173930 6.301222 4.035603 2.088802 26 C 4.707763 8.720738 12.419820 6.529073 7.777755 27 C 4.968323 8.014563 11.034723 4.831125 6.596661 28 C 6.081623 9.987664 13.517785 7.443187 8.781474 29 C 6.286884 9.374875 12.251164 6.001835 7.750601 30 C 6.760762 10.282384 13.442381 7.217966 8.770358 31 C 8.192098 11.674803 14.702785 8.445774 10.007649 32 H 2.776649 2.370468 6.075149 3.303774 4.076693 33 H 3.337922 3.902273 7.420180 2.565763 2.075214 34 H 3.338705 2.313478 6.390836 3.351787 2.059529 35 H 4.386681 4.978510 6.951300 2.528431 5.199202 36 H 4.789372 3.945041 5.471999 3.109149 5.151971 37 H 3.829592 4.646922 7.094319 3.846518 5.928548 38 H 5.213282 4.582863 6.354680 0.972400 2.490744 39 H 6.454324 4.491386 4.493805 2.326747 3.856749 40 H 6.945959 2.570734 2.607767 5.835694 5.079373 41 H 8.348582 5.191265 2.597027 4.752316 5.400484 42 H 5.815964 3.132149 5.825126 4.845568 2.128366 43 H 2.453221 6.811750 11.101076 6.152356 6.676731 44 H 8.044318 6.176472 6.755954 4.637000 3.129601 45 H 4.442048 8.712698 12.664824 7.040966 8.071788 46 H 4.895417 7.379560 10.105408 3.875946 5.879264 47 H 6.783432 10.855023 14.514986 8.490539 9.718283 48 H 7.107693 9.837691 12.361181 6.141176 8.011433 6 7 8 9 10 6 N 0.000000 7 N 5.127508 0.000000 8 N 6.974583 2.255208 0.000000 9 N 7.611387 10.683654 12.751678 0.000000 10 C 3.200743 2.981467 4.423495 10.326545 0.000000 11 C 2.490471 4.472252 5.863571 10.043050 1.558557 12 C 3.542958 2.429482 3.603141 10.337771 1.548945 13 C 4.650408 3.361978 4.201694 11.773988 1.536020 14 C 3.033256 5.406526 6.925690 10.123530 2.553374 15 C 1.296797 4.929693 6.484664 8.868314 2.546306 16 C 5.508260 4.199753 4.379276 12.879336 2.574753 17 C 5.473653 3.651648 4.517665 12.162330 2.547829 18 C 1.379047 6.023123 7.795235 6.865111 4.408482 19 C 6.841121 5.095154 4.850945 14.178269 3.864487 20 C 6.813198 4.640974 4.975589 13.519017 3.842108 21 C 6.042137 2.199897 1.322902 12.284023 3.533339 22 C 2.313750 6.499833 7.978142 7.767715 4.790063 23 C 7.379493 5.254577 5.111320 14.444936 4.328791 24 C 2.457353 6.731568 8.659780 5.389627 5.511430 25 C 6.437511 1.321988 1.355174 11.788145 4.084861 26 C 3.735586 7.966087 9.809855 4.831765 6.814771 27 C 2.838818 6.452295 8.555145 4.833233 5.539406 28 C 4.872912 8.810321 10.734171 3.509115 7.906570 29 C 4.221542 7.463657 9.596495 3.510561 6.832792 30 C 5.068342 8.587448 10.637964 2.595271 7.915575 31 C 6.469702 9.717102 11.783315 1.159827 9.236662 32 H 3.327570 4.962341 5.977442 10.938611 2.141267 33 H 2.953624 2.718886 4.199691 9.349392 2.163696 34 H 3.978880 3.304609 3.917324 10.979121 2.197513 35 H 2.804702 5.331905 7.108644 9.339617 2.827957 36 H 4.066921 5.511164 6.830763 11.085373 2.770616 37 H 3.275117 6.411631 7.883359 10.192953 3.500308 38 H 3.765298 1.996138 4.086637 9.639112 1.934735 39 H 5.243143 3.552150 4.839652 11.457848 2.711171 40 H 7.577118 5.915342 5.373672 15.021289 4.726319 41 H 7.552840 5.227841 5.582016 13.926107 4.710898 42 H 6.366237 3.227668 2.152015 12.879475 3.923533 43 H 3.356132 7.347517 8.724724 7.732908 5.806319 44 H 7.160550 2.101073 2.149842 11.988118 4.924120 45 H 4.091036 8.424271 10.120908 5.633837 7.123531 46 H 2.468034 5.638071 7.807839 5.651741 4.735010 47 H 5.836210 9.791429 11.655560 3.490587 8.895304 48 H 4.853907 7.547482 9.735233 3.492850 7.144983 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526254 2.528754 0.000000 14 C 1.532115 3.909994 3.078116 0.000000 15 C 1.507330 2.897079 3.869496 2.494697 0.000000 16 C 3.169944 3.087170 1.393689 3.847572 4.491768 17 C 3.562867 3.641470 1.394819 3.623497 4.909774 18 C 3.672237 4.402774 5.887659 4.292493 2.217507 19 C 4.449367 4.387755 2.448823 4.869620 5.830852 20 C 4.740703 4.801021 2.438337 4.686313 6.165443 21 C 4.828558 2.528758 3.455040 6.032551 5.410085 22 C 3.915560 4.544750 6.179273 4.770780 2.436449 23 C 5.074583 5.075566 2.792874 5.197102 6.527617 24 C 4.939419 5.511976 7.017436 5.350468 3.585204 25 C 5.612331 3.474293 4.081726 6.530766 6.170850 26 C 6.159587 6.691764 8.323208 6.587701 4.722709 27 C 5.221373 5.696028 7.002982 5.436117 4.123587 28 C 7.352498 7.803616 9.419784 7.672019 5.972101 29 C 6.582599 6.965231 8.270769 6.703733 5.508379 30 C 7.535454 7.923750 9.398114 7.723672 6.301570 31 C 8.916110 9.246812 10.699515 9.037523 7.718825 32 H 1.093566 2.823435 2.632580 2.150535 2.110572 33 H 2.842562 1.091703 3.462093 4.180639 2.622263 34 H 2.744912 1.089058 2.864840 4.224336 3.064513 35 H 2.166402 4.186607 3.544991 1.090471 2.752857 36 H 2.171144 4.246144 2.707712 1.092585 3.447078 37 H 2.163944 4.705921 4.019983 1.092507 2.726527 38 H 3.223697 2.422520 2.716314 3.776986 3.753583 39 H 3.747122 3.882956 2.129604 3.621587 4.933989 40 H 5.163911 5.067189 3.424239 5.653261 6.474372 41 H 5.620685 5.709978 3.422457 5.386054 7.020788 42 H 4.985391 2.864713 3.750274 6.271229 5.563172 43 H 4.950676 5.415573 7.178691 5.814338 3.496194 44 H 6.468054 4.457378 4.879938 7.254389 7.021522 45 H 6.339449 6.911453 8.605118 6.862613 4.847034 46 H 4.575703 5.048174 6.140498 4.718302 3.721260 47 H 8.288942 8.730200 10.411785 8.629142 6.866647 48 H 7.048927 7.364338 8.505938 7.056886 6.141199 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627963 6.794394 0.000000 19 C 1.383785 2.782824 7.989659 0.000000 20 C 2.755758 1.390590 8.133058 2.424285 0.000000 21 C 3.503139 4.153022 6.830204 4.224694 4.786058 22 C 6.652382 7.277874 1.367467 8.007322 8.547403 23 C 2.365087 2.384346 8.633150 1.386048 1.385025 24 C 7.896795 7.766725 1.475716 9.250551 9.139632 25 C 4.675770 4.180460 7.306990 5.288278 4.842652 26 C 9.120810 9.131346 2.510309 10.486272 10.498654 27 C 8.067670 7.524264 2.483250 9.374597 8.902697 28 C 10.308927 10.119096 3.780646 11.667211 11.499409 29 C 9.385735 8.689207 3.762904 10.674526 10.056104 30 C 10.429291 9.923379 4.269876 11.754468 11.300959 31 C 11.776646 11.142505 5.705295 13.086854 12.509684 32 H 2.753430 3.844326 4.310441 3.981216 4.814155 33 H 4.137564 4.473234 3.609981 5.461306 5.725484 34 H 2.924510 4.163909 4.685053 4.205066 5.162250 35 H 4.573163 3.832846 4.106372 5.595531 4.991253 36 H 3.389149 2.998906 5.355535 4.175118 3.850436 37 H 4.567133 4.625709 4.322662 5.534443 5.580573 38 H 3.998040 2.878843 4.908507 5.047143 4.192682 39 H 3.350037 1.083006 6.583924 3.865787 2.146103 40 H 2.151686 3.865191 8.644953 1.082420 3.409506 41 H 3.838782 2.163385 8.899947 3.399325 1.083100 42 H 3.403219 4.637618 7.079726 4.051969 5.151366 43 H 7.569213 8.314965 2.211930 8.913805 9.571535 44 H 5.560404 4.719836 8.034838 6.055906 5.273230 45 H 9.259945 9.533223 2.740588 10.625846 10.873238 46 H 7.289235 6.552382 2.671270 8.554091 7.922544 47 H 11.249151 11.154625 4.655520 12.615052 12.532642 48 H 9.710403 8.759420 4.630188 10.945414 10.094111 21 22 23 24 25 21 C 0.000000 22 C 6.879716 0.000000 23 C 4.794253 8.841029 0.000000 24 C 7.831674 2.538568 9.780702 0.000000 25 C 2.090240 7.712176 5.337689 8.008297 0.000000 26 C 8.956333 3.033329 11.088180 1.400292 9.210067 27 C 7.899073 3.763337 9.717083 1.400087 7.713733 28 C 9.984863 4.413438 12.185818 2.421514 10.026707 29 C 9.045038 4.946591 10.946909 2.421522 8.666582 30 C 10.025996 5.209401 12.123475 2.794358 9.781382 31 C 11.256980 6.620914 13.394929 4.229801 10.860535 32 H 4.832046 4.222211 4.842539 5.693606 5.970138 33 H 3.240698 3.837320 6.111859 4.603664 3.883707 34 H 2.645461 4.506826 5.150952 5.941774 4.135716 35 H 6.340960 4.877886 5.741606 4.913143 6.511718 36 H 6.021096 5.792351 4.342337 6.410442 6.494734 37 H 6.910492 4.659013 5.957934 5.393348 7.551696 38 H 3.707477 5.653487 5.091703 5.580995 3.188966 39 H 4.605843 7.257932 3.369882 7.385677 4.197501 40 H 4.711242 8.512575 2.161110 9.970306 6.014894 41 H 5.593936 9.417499 2.143793 9.809660 5.321453 42 H 1.080347 6.925064 4.875350 8.200745 3.149626 43 H 7.618091 1.079845 9.810922 2.943213 8.516112 44 H 3.134323 8.550974 5.900619 8.600373 1.080344 45 H 9.173196 2.746519 11.342641 2.161853 9.651709 46 H 7.210060 4.023728 8.801608 2.145956 6.906201 47 H 10.885127 5.077513 13.182006 3.404454 10.989028 48 H 9.312380 5.884860 11.087673 3.404658 8.695682 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788278 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721135 2.454036 2.454726 1.435443 32 H 6.805044 6.145934 8.074118 7.524362 8.389760 33 H 5.744743 4.810685 6.817059 6.047986 6.948004 34 H 7.008033 6.345496 8.214017 7.654692 8.499814 35 H 6.208000 4.753263 7.158065 5.933566 7.041442 36 H 7.668581 6.415688 8.736026 7.653722 8.731083 37 H 6.494403 5.650618 7.607820 6.897245 7.785101 38 H 6.940091 5.166850 7.779498 6.241403 7.477357 39 H 8.778628 6.965434 9.658687 8.037779 9.330830 40 H 11.148105 10.201856 12.377757 11.529004 12.553615 41 H 11.191363 9.445586 12.119493 10.520486 11.815856 42 H 9.257205 8.434487 10.368249 9.638377 10.542317 43 H 2.931363 4.299550 4.260161 5.300612 5.284871 44 H 9.805618 8.155468 10.514850 8.988988 10.142703 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391724 1.083530 3.871745 2.146971 3.394178 47 H 2.147222 3.872256 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407173 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261752 3.316124 0.000000 34 H 9.863769 2.595877 1.778730 0.000000 35 H 8.290713 3.058536 4.274442 4.726639 0.000000 36 H 10.018351 2.494295 4.741460 4.533668 1.776112 37 H 9.103988 2.475910 4.896142 4.856738 1.774528 38 H 8.643484 4.034868 2.566640 3.477957 3.475492 39 H 10.481068 4.297685 4.508462 4.620041 3.511458 40 H 13.912672 4.513628 6.141315 4.679869 6.473344 41 H 12.961107 5.788885 6.573283 6.162814 5.545023 42 H 11.821739 4.754466 3.634863 2.541871 6.739247 43 H 6.625169 5.158062 4.668440 5.281205 5.936024 44 H 11.126452 6.907390 4.773587 5.187332 7.119403 45 H 4.584070 6.830937 6.002447 7.062416 6.641833 46 H 4.598855 5.583473 4.264760 5.810345 3.948697 47 H 2.674809 8.949361 7.732875 9.072827 8.159118 48 H 2.675666 8.055527 6.498033 8.157920 6.177759 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975359 4.812364 0.000000 39 H 3.135356 4.678226 2.401704 0.000000 40 H 4.986890 6.192080 6.023741 4.948128 0.000000 41 H 4.510863 6.278313 4.741077 2.495396 4.297308 42 H 6.247478 7.042232 4.523978 5.261199 4.306514 43 H 6.831428 5.626119 6.641820 8.315986 9.351580 44 H 7.182060 8.308152 3.713294 4.573589 6.813146 45 H 7.950679 6.658847 7.493786 9.290994 11.199997 46 H 5.620716 5.092382 4.207780 5.937772 9.433581 47 H 9.705371 8.495285 8.826161 10.719884 13.288433 48 H 7.922204 7.343378 6.295820 8.002688 11.857125 41 42 43 44 45 41 H 0.000000 42 H 6.049609 0.000000 43 H 10.460689 7.595442 0.000000 44 H 5.553242 4.165319 9.357853 0.000000 45 H 11.635337 9.351969 2.297318 10.328860 0.000000 46 H 8.421689 7.814544 4.764750 7.318273 4.294074 47 H 13.172893 11.222005 4.718017 11.487187 2.455937 48 H 10.455791 9.999491 6.316574 8.894834 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301802 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833378 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6016734442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5595345311 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 0.000003 0.000001 Rot= 1.000000 0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3450 3027. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000574 -0.000003144 -0.000001804 2 9 0.000000310 -0.000001961 -0.000000035 3 9 -0.000000319 0.000001548 0.000000089 4 8 -0.000000425 0.000001286 0.000000652 5 7 -0.000000142 -0.000000629 0.000002743 6 7 -0.000000454 -0.000000383 -0.000001074 7 7 -0.000000593 0.000000486 0.000003600 8 7 0.000000295 -0.000000957 0.000004185 9 7 -0.000000574 0.000001477 -0.000000060 10 6 0.000000045 0.000000102 -0.000000022 11 6 0.000000154 -0.000000179 -0.000001635 12 6 0.000000225 -0.000001171 0.000001151 13 6 -0.000000007 0.000000373 0.000000485 14 6 -0.000000210 0.000001187 -0.000002302 15 6 0.000000257 -0.000000750 -0.000001851 16 6 0.000000327 -0.000000398 -0.000000745 17 6 -0.000000275 0.000001933 0.000000254 18 6 0.000000702 -0.000001394 -0.000001175 19 6 -0.000000487 -0.000000205 -0.000000498 20 6 -0.000000295 0.000002249 0.000000366 21 6 0.000000477 -0.000001555 0.000003652 22 6 0.000000146 -0.000002346 -0.000001849 23 6 0.000000045 0.000001154 0.000000617 24 6 0.000000077 -0.000000718 -0.000001228 25 6 0.000000469 0.000000909 0.000004002 26 6 -0.000000055 -0.000001266 -0.000001730 27 6 -0.000000103 0.000000643 -0.000000137 28 6 0.000000001 -0.000000703 -0.000001577 29 6 -0.000000108 0.000001369 -0.000000303 30 6 -0.000000286 0.000000359 -0.000000355 31 6 0.000000481 0.000001575 -0.000000605 32 1 0.000000095 -0.000001233 -0.000001743 33 1 0.000000210 -0.000001141 0.000001298 34 1 0.000000327 -0.000002050 0.000000799 35 1 -0.000000313 0.000001760 -0.000002217 36 1 -0.000000319 0.000001363 -0.000002631 37 1 -0.000000048 0.000000513 -0.000003721 38 1 -0.000000041 0.000001465 0.000001525 39 1 -0.000000468 0.000002735 0.000000502 40 1 0.000000236 -0.000001010 -0.000000329 41 1 -0.000000449 0.000003387 0.000000634 42 1 0.000000346 -0.000002514 0.000003032 43 1 0.000000463 -0.000003508 -0.000001759 44 1 -0.000000247 0.000001364 0.000005276 45 1 0.000000365 -0.000002453 -0.000001827 46 1 -0.000000296 0.000001393 -0.000000359 47 1 0.000000199 -0.000001395 -0.000001488 48 1 -0.000000315 0.000002435 0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005276 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000505 RMS 0.000000116 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 116 DE= -3.18D-11 DEPred=-3.96D-11 R= 8.04D-01 Trust test= 8.04D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00267 0.00304 0.00454 0.00476 0.00672 Eigenvalues --- 0.00969 0.01074 0.01221 0.01501 0.01557 Eigenvalues --- 0.01775 0.01880 0.01972 0.02097 0.02104 Eigenvalues --- 0.02153 0.02164 0.02187 0.02200 0.02211 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02270 Eigenvalues --- 0.02278 0.02285 0.02325 0.02343 0.02501 Eigenvalues --- 0.02540 0.02761 0.02914 0.03211 0.03935 Eigenvalues --- 0.04987 0.05232 0.05381 0.05580 0.05621 Eigenvalues --- 0.05700 0.05921 0.06328 0.06492 0.07117 Eigenvalues --- 0.07905 0.08446 0.08688 0.09386 0.12499 Eigenvalues --- 0.14516 0.14864 0.15382 0.15949 0.16000 Eigenvalues --- 0.16002 0.16002 0.16005 0.16008 0.16024 Eigenvalues --- 0.16043 0.16132 0.16148 0.16373 0.17143 Eigenvalues --- 0.17693 0.19621 0.20951 0.21971 0.22220 Eigenvalues --- 0.22806 0.23197 0.23313 0.24083 0.24213 Eigenvalues --- 0.24357 0.24728 0.24897 0.25018 0.25196 Eigenvalues --- 0.25486 0.25974 0.26074 0.26562 0.27803 Eigenvalues --- 0.28877 0.29379 0.29862 0.31247 0.32337 Eigenvalues --- 0.32722 0.32960 0.33989 0.34517 0.34551 Eigenvalues --- 0.34629 0.34685 0.34884 0.35135 0.35149 Eigenvalues --- 0.35478 0.35484 0.35490 0.35645 0.35650 Eigenvalues --- 0.35732 0.35845 0.36016 0.36087 0.36300 Eigenvalues --- 0.36676 0.40477 0.41964 0.42261 0.42615 Eigenvalues --- 0.43193 0.43576 0.44733 0.45933 0.46427 Eigenvalues --- 0.46729 0.47224 0.47630 0.47869 0.47894 Eigenvalues --- 0.48389 0.48979 0.49895 0.50284 0.52121 Eigenvalues --- 0.52600 0.53606 0.55060 0.56360 0.61456 Eigenvalues --- 0.64396 0.66329 1.28348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.14479753D-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= 2.67087999D-03 Quartic linear search produced a step of -0.22815. Iteration 1 RMS(Cart)= 0.00000752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 -0.00000 -0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 -0.00000 -0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62784 -0.00000 -0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 -0.00000 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1.87569 0.00000 0.00000 0.00000 0.00000 1.87569 A3 2.09721 0.00000 -0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 -0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 -0.00000 -0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 -0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 -0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 -0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A15 1.94445 -0.00000 -0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85630 0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 0.00000 0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 -0.00000 -0.00000 0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.180441D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758883 -1.708879 2.595365 2 9 0 -3.549896 -0.981870 1.771364 3 9 0 -6.992980 -0.952887 -1.393266 4 8 0 -0.814895 0.231194 -1.270369 5 7 0 -2.111723 2.017691 0.699432 6 7 0 1.553705 -1.055951 0.250850 7 7 0 -1.843993 2.724641 -0.423025 8 7 0 -3.651459 3.571101 0.626990 9 7 0 8.626128 1.001731 -1.667482 10 6 0 -1.512631 -0.224618 -0.138028 11 6 0 -0.879757 -1.584679 0.284823 12 6 0 -1.359975 0.815566 0.999489 13 6 0 -2.998399 -0.432619 -0.467549 14 6 0 -0.817424 -2.562694 -0.892877 15 6 0 0.487348 -1.413742 0.896256 16 6 0 -3.943221 -0.796314 0.490265 17 6 0 -3.470655 -0.255247 -1.767946 18 6 0 2.655983 -0.987366 1.076715 19 6 0 -5.286857 -0.977078 0.213085 20 6 0 -4.810291 -0.426550 -2.099265 21 6 0 -3.195482 2.528523 1.301666 22 6 0 2.413456 -1.305270 2.384417 23 6 0 -5.696583 -0.784498 -1.096940 24 6 0 3.950455 -0.574593 0.500785 25 6 0 -2.794215 3.643728 -0.420080 26 6 0 5.148901 -0.723957 1.209471 27 6 0 3.985166 -0.018194 -0.783528 28 6 0 6.353257 -0.318250 0.657513 29 6 0 5.184384 0.388989 -1.346564 30 6 0 6.374171 0.241660 -0.625171 31 6 0 7.619619 0.661821 -1.202078 32 1 0 -1.533294 -2.001979 1.055951 33 1 0 -0.304790 1.077915 1.097330 34 1 0 -1.724107 0.427689 1.949755 35 1 0 -0.155894 -2.177030 -1.669259 36 1 0 -1.812402 -2.713206 -1.318445 37 1 0 -0.436375 -3.529177 -0.554818 38 1 0 -1.006734 1.179328 -1.369371 39 1 0 -2.756419 0.018048 -2.534808 40 1 0 -5.984387 -1.255949 0.992389 41 1 0 -5.164707 -0.286459 -3.113104 42 1 0 -3.603694 2.118386 2.213971 43 1 0 3.097930 -1.312028 3.219590 44 1 0 -2.863451 4.390510 -1.197683 45 1 0 5.150325 -1.171921 2.196992 46 1 0 3.058054 0.092291 -1.333339 47 1 0 7.277068 -0.438545 1.211727 48 1 0 5.203455 0.821557 -2.340422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446694 0.000000 3 F 8.750547 4.676596 0.000000 4 O 4.602668 4.266601 6.291731 0.000000 5 N 5.071712 3.494960 6.085259 2.958624 0.000000 6 N 2.560235 5.325804 8.703997 3.095338 4.804568 7 N 5.961689 4.632889 6.401378 2.827422 1.353280 8 N 7.155683 4.695684 5.976091 4.775044 2.188404 9 N 9.349482 12.806868 15.743324 9.480735 11.042459 10 C 3.851524 2.893035 5.669234 1.405986 2.467428 11 C 2.835342 3.114936 6.370765 2.391699 3.829715 12 C 3.661858 2.936379 6.370513 2.406420 1.449229 13 C 5.012729 2.370349 4.133316 2.419268 2.855181 14 C 3.921935 4.130809 6.401512 2.819275 5.019023 15 C 1.745798 4.153512 7.836427 3.015943 4.309135 16 C 5.232017 1.352905 3.587928 3.733902 3.364039 17 C 6.248241 3.613997 3.610243 2.745409 3.619517 18 C 2.534929 6.244637 9.960144 4.363564 5.648339 19 C 6.539248 2.333515 2.343459 4.864052 4.391657 20 C 7.395919 4.108375 2.353634 4.133145 4.592308 21 C 5.938538 3.559365 5.814108 4.190499 1.340958 22 C 1.716104 6.003498 10.142785 5.112771 5.861612 23 C 7.494040 3.588090 1.340451 4.989247 4.891875 24 C 3.982462 7.618104 11.112574 5.147314 6.596167 25 C 7.097028 5.173938 6.301237 4.035602 2.088803 26 C 4.707763 8.720740 12.419819 6.529072 7.777753 27 C 4.968323 8.014568 11.034723 4.831128 6.596670 28 C 6.081623 9.987667 13.517784 7.443187 8.781473 29 C 6.286884 9.374880 12.251163 6.001838 7.750610 30 C 6.760763 10.282388 13.442381 7.217968 8.770363 31 C 8.192099 11.674808 14.702784 8.445776 10.007655 32 H 2.776648 2.370469 6.075149 3.303774 4.076695 33 H 3.337922 3.902274 7.420182 2.565764 2.075214 34 H 3.338708 2.313479 6.390837 3.351786 2.059529 35 H 4.386685 4.978508 6.951290 2.528426 5.199198 36 H 4.789372 3.945038 5.471993 3.109151 5.151972 37 H 3.829593 4.646925 7.094317 3.846515 5.928549 38 H 5.213278 4.582866 6.354687 0.972400 2.490743 39 H 6.454324 4.491387 4.493804 2.326747 3.856750 40 H 6.945960 2.570733 2.607768 5.835693 5.079377 41 H 8.348581 5.191265 2.597027 4.752315 5.400486 42 H 5.815969 3.132153 5.825130 4.845567 2.128366 43 H 2.453220 6.811751 11.101076 6.152355 6.676730 44 H 8.044318 6.176480 6.755971 4.637001 3.129602 45 H 4.442048 8.712699 12.664825 7.040964 8.071782 46 H 4.895418 7.379566 10.105408 3.875951 5.879279 47 H 6.783432 10.855024 14.514986 8.490538 9.718280 48 H 7.107694 9.837697 12.361180 6.141179 8.011447 6 7 8 9 10 6 N 0.000000 7 N 5.127508 0.000000 8 N 6.974584 2.255207 0.000000 9 N 7.611387 10.683657 12.751682 0.000000 10 C 3.200744 2.981468 4.423496 10.326548 0.000000 11 C 2.490471 4.472252 5.863572 10.043050 1.558557 12 C 3.542961 2.429482 3.603141 10.337777 1.548945 13 C 4.650408 3.361982 4.201699 11.773989 1.536020 14 C 3.033256 5.406525 6.925690 10.123527 2.553372 15 C 1.296797 4.929692 6.484665 8.868315 2.546306 16 C 5.508260 4.199759 4.379284 12.879339 2.574753 17 C 5.473652 3.651654 4.517670 12.162329 2.547829 18 C 1.379048 6.023122 7.795235 6.865112 4.408484 19 C 6.841122 5.095162 4.850957 14.178271 3.864487 20 C 6.813196 4.640981 4.975597 13.519016 3.842108 21 C 6.042140 2.199896 1.322903 12.284030 3.533340 22 C 2.313750 6.499829 7.978141 7.767717 4.790062 23 C 7.379492 5.254585 5.111331 14.444936 4.328791 24 C 2.457353 6.731568 8.659781 5.389628 5.511432 25 C 6.437511 1.321988 1.355175 11.788146 4.084863 26 C 3.735586 7.966081 9.809849 4.831766 6.814771 27 C 2.838817 6.452302 8.555152 4.833234 5.539409 28 C 4.872912 8.810315 10.734166 3.509116 7.906570 29 C 4.221542 7.463664 9.596503 3.510561 6.832795 30 C 5.068342 8.587448 10.637966 2.595271 7.915577 31 C 6.469702 9.717104 11.783318 1.159827 9.236664 32 H 3.327570 4.962342 5.977445 10.938611 2.141268 33 H 2.953628 2.718884 4.199689 9.349400 2.163696 34 H 3.978884 3.304609 3.917324 10.979129 2.197513 35 H 2.804705 5.331900 7.108638 9.339617 2.827953 36 H 4.066923 5.511167 6.830766 11.085372 2.770617 37 H 3.275113 6.411630 7.883361 10.192943 3.500308 38 H 3.765294 1.996137 4.086637 9.639110 1.934735 39 H 5.243142 3.552154 4.839654 11.457847 2.711172 40 H 7.577118 5.915349 5.373684 15.021291 4.726319 41 H 7.552838 5.227847 5.582024 13.926104 4.710898 42 H 6.366241 3.227668 2.152016 12.879485 3.923533 43 H 3.356132 7.347513 8.724722 7.732911 5.806318 44 H 7.160549 2.101074 2.149842 11.988117 4.924123 45 H 4.091038 8.424261 10.120898 5.633837 7.123531 46 H 2.468032 5.638085 7.807853 5.651741 4.735014 47 H 5.836211 9.791421 11.655552 3.490588 8.895303 48 H 4.853906 7.547494 9.735246 3.492850 7.144987 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909993 3.078113 0.000000 15 C 1.507329 2.897080 3.869496 2.494697 0.000000 16 C 3.169944 3.087171 1.393689 3.847569 4.491769 17 C 3.562866 3.641470 1.394819 3.623492 4.909773 18 C 3.672238 4.402777 5.887659 4.292494 2.217508 19 C 4.449367 4.387757 2.448824 4.869616 5.830852 20 C 4.740701 4.801021 2.438337 4.686307 6.165442 21 C 4.828560 2.528758 3.455043 6.032551 5.410088 22 C 3.915560 4.544750 6.179272 4.770781 2.436449 23 C 5.074582 5.075568 2.792874 5.197097 6.527616 24 C 4.939419 5.511980 7.017436 5.350468 3.585204 25 C 5.612333 3.474294 4.081733 6.530766 6.170851 26 C 6.159588 6.691763 8.323207 6.587705 4.722710 27 C 5.221372 5.696037 7.002983 5.436112 4.123586 28 C 7.352498 7.803617 9.419784 7.672021 5.972102 29 C 6.582598 6.965240 8.270771 6.703728 5.508378 30 C 7.535454 7.923755 9.398115 7.723671 6.301570 31 C 8.916110 9.246818 10.699516 9.037522 7.718825 32 H 1.093566 2.823436 2.632580 2.150535 2.110572 33 H 2.842562 1.091703 3.462093 4.180640 2.622264 34 H 2.744914 1.089057 2.864840 4.224336 3.064516 35 H 2.166401 4.186605 3.544984 1.090471 2.752859 36 H 2.171144 4.246144 2.707710 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726526 38 H 3.223696 2.422518 2.716318 3.776985 3.753579 39 H 3.747122 3.882956 2.129605 3.621584 4.933989 40 H 5.163910 5.067190 3.424239 5.653257 6.474372 41 H 5.620683 5.709979 3.422457 5.386048 7.020787 42 H 4.985392 2.864713 3.750274 6.271229 5.563176 43 H 4.950675 5.415573 7.178690 5.814339 3.496194 44 H 6.468057 4.457379 4.879946 7.254390 7.021522 45 H 6.339452 6.911449 8.605118 6.862621 4.847036 46 H 4.575700 5.048187 6.140501 4.718292 3.721258 47 H 8.288943 8.730198 10.411784 8.629147 6.866647 48 H 7.048925 7.364350 8.505941 7.056878 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627965 6.794394 0.000000 19 C 1.383786 2.782825 7.989660 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503144 4.153024 6.830207 4.224701 4.786062 22 C 6.652382 7.277873 1.367467 8.007323 8.547402 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896797 7.766724 1.475716 9.250552 9.139631 25 C 4.675779 4.180469 7.306989 5.288290 4.842663 26 C 9.120810 9.131345 2.510309 10.486273 10.498652 27 C 8.067673 7.524264 2.483250 9.374599 8.902696 28 C 10.308927 10.119095 3.780646 11.667212 11.499407 29 C 9.385737 8.689207 3.762905 10.674528 10.056103 30 C 10.429293 9.923379 4.269876 11.754470 11.300958 31 C 11.776649 11.142505 5.705296 13.086856 12.509683 32 H 2.753431 3.844326 4.310442 3.981217 4.814154 33 H 4.137565 4.473235 3.609984 5.461308 5.725485 34 H 2.924511 4.163908 4.685057 4.205067 5.162249 35 H 4.573157 3.832836 4.106377 5.595523 4.991242 36 H 3.389144 2.998904 5.355537 4.175112 3.850431 37 H 4.567134 4.625706 4.322659 5.534444 5.580570 38 H 3.998044 2.878850 4.908502 5.047148 4.192688 39 H 3.350037 1.083006 6.583924 3.865787 2.146103 40 H 2.151686 3.865191 8.644955 1.082420 3.409506 41 H 3.838781 2.163385 8.899946 3.399324 1.083099 42 H 3.403221 4.637617 7.079731 4.051973 5.151367 43 H 7.569213 8.314964 2.211930 8.913805 9.571534 44 H 5.560414 4.719847 8.034836 6.055920 5.273244 45 H 9.259945 9.533223 2.740588 10.625847 10.873237 46 H 7.289239 6.552382 2.671270 8.554094 7.922543 47 H 11.249151 11.154623 4.655520 12.615052 12.532641 48 H 9.710405 8.759419 4.630188 10.945416 10.094109 21 22 23 24 25 21 C 0.000000 22 C 6.879717 0.000000 23 C 4.794259 8.841028 0.000000 24 C 7.831677 2.538568 9.780702 0.000000 25 C 2.090241 7.712173 5.337702 8.008296 0.000000 26 C 8.956331 3.033329 11.088179 1.400292 9.210060 27 C 7.899083 3.763338 9.717084 1.400087 7.713739 28 C 9.984862 4.413439 12.185817 2.421514 10.026700 29 C 9.045048 4.946593 10.946910 2.421522 8.666588 30 C 10.026001 5.209403 12.123475 2.794359 9.781381 31 C 11.256986 6.620916 13.394929 4.229802 10.860535 32 H 4.832049 4.222210 4.842539 5.693605 5.970143 33 H 3.240697 3.837319 6.111860 4.603668 3.883706 34 H 2.645462 4.506828 5.150953 5.941779 4.135717 35 H 6.340956 4.877891 5.741596 4.913146 6.511713 36 H 6.021098 5.792352 4.342332 6.410443 6.494739 37 H 6.910495 4.659013 5.957932 5.393342 7.551697 38 H 3.707476 5.653481 5.091710 5.580990 3.188966 39 H 4.605844 7.257931 3.369882 7.385676 4.197507 40 H 4.711249 8.512575 2.161110 9.970307 6.014907 41 H 5.593940 9.417497 2.143793 9.809658 5.321464 42 H 1.080347 6.925067 4.875352 8.200751 3.149627 43 H 7.618091 1.079845 9.810922 2.943214 8.516108 44 H 3.134324 8.550970 5.900635 8.600370 1.080344 45 H 9.173189 2.746519 11.342641 2.161853 9.651697 46 H 7.210076 4.023729 8.801608 2.145956 6.906214 47 H 10.885123 5.077513 13.182005 3.404453 10.989017 48 H 9.312394 5.884861 11.087673 3.404658 8.695693 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805045 6.145932 8.074118 7.524361 8.389760 33 H 5.744742 4.810697 6.817060 6.047998 6.948010 34 H 7.008035 6.345506 8.214020 7.654702 8.499820 35 H 6.208008 4.753260 7.158072 5.933562 7.041444 36 H 7.668586 6.415686 8.736029 7.653719 8.731084 37 H 6.494404 5.650605 7.607818 6.897232 7.785094 38 H 6.940084 5.166850 7.779491 6.241402 7.477353 39 H 8.778627 6.965434 9.658686 8.037778 9.330830 40 H 11.148105 10.201858 12.377758 11.529006 12.553616 41 H 11.191361 9.445584 12.119491 10.520483 11.815854 42 H 9.257206 8.434499 10.368251 9.638389 10.542325 43 H 2.931363 4.299552 4.260162 5.300614 5.284873 44 H 9.805608 8.155474 10.514841 8.988993 10.142701 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261760 3.316124 0.000000 34 H 9.863776 2.595878 1.778730 0.000000 35 H 8.290714 3.058536 4.274442 4.726639 0.000000 36 H 10.018351 2.494293 4.741462 4.533668 1.776111 37 H 9.103980 2.475912 4.896142 4.856741 1.774528 38 H 8.643481 4.034869 2.566637 3.477956 3.475486 39 H 10.481068 4.297685 4.508463 4.620041 3.511449 40 H 13.912675 4.513628 6.141315 4.679869 6.473337 41 H 12.961105 5.788885 6.573284 6.162813 5.545011 42 H 11.821748 4.754469 3.634864 2.541872 6.739243 43 H 6.625172 5.158062 4.668438 5.281206 5.936030 44 H 11.126451 6.907395 4.773586 5.187332 7.119398 45 H 4.584070 6.830939 6.002441 7.062414 6.641845 46 H 4.598855 5.583471 4.264778 5.810358 3.948687 47 H 2.674809 8.949361 7.732872 9.072828 8.159127 48 H 2.675666 8.055525 6.498047 8.157932 6.177752 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975364 4.812362 0.000000 39 H 3.135356 4.678223 2.401711 0.000000 40 H 4.986884 6.192080 6.023746 4.948128 0.000000 41 H 4.510859 6.278309 4.741083 2.495395 4.297308 42 H 6.247477 7.042235 4.523977 5.261198 4.306518 43 H 6.831429 5.626119 6.641813 8.315985 9.351581 44 H 7.182066 8.308154 3.713295 4.573597 6.813160 45 H 7.950687 6.658854 7.493777 9.290994 11.199998 46 H 5.620710 5.092363 4.207784 5.937772 9.433584 47 H 9.705376 8.495286 8.826153 10.719882 13.288433 48 H 7.922199 7.343361 6.295823 8.002688 11.857127 41 42 43 44 45 41 H 0.000000 42 H 6.049609 0.000000 43 H 10.460687 7.595445 0.000000 44 H 5.553256 4.165320 9.357848 0.000000 45 H 11.635336 9.351966 2.297316 10.328847 0.000000 46 H 8.421686 7.814560 4.764753 7.318286 4.294074 47 H 13.172891 11.222004 4.718017 11.487174 2.455936 48 H 10.455788 9.999506 6.316577 8.894844 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833375 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6012548551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5591159635 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2498 969. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3450 3027. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000419 -0.000002856 -0.000001850 2 9 0.000000281 -0.000001901 -0.000000370 3 9 -0.000000227 0.000001562 0.000000162 4 8 -0.000000214 0.000001350 0.000000501 5 7 0.000000152 -0.000000713 0.000002569 6 7 -0.000000020 -0.000000328 -0.000001259 7 7 -0.000000103 0.000000429 0.000003359 8 7 0.000000073 -0.000000693 0.000004441 9 7 -0.000000217 0.000001700 -0.000000172 10 6 0.000000013 0.000000143 0.000000067 11 6 0.000000049 -0.000000322 -0.000001475 12 6 0.000000172 -0.000001090 0.000001186 13 6 -0.000000063 0.000000504 0.000000149 14 6 -0.000000155 0.000000960 -0.000002501 15 6 0.000000117 -0.000000979 -0.000001549 16 6 0.000000060 -0.000000505 -0.000000210 17 6 -0.000000275 0.000001905 0.000000348 18 6 0.000000225 -0.000001207 -0.000001340 19 6 -0.000000001 -0.000000190 -0.000000139 20 6 -0.000000331 0.000002280 0.000000392 21 6 0.000000279 -0.000001352 0.000003385 22 6 0.000000345 -0.000002628 -0.000001732 23 6 -0.000000170 0.000001200 0.000000155 24 6 0.000000062 -0.000000636 -0.000001164 25 6 0.000000046 0.000000467 0.000004471 26 6 0.000000164 -0.000001354 -0.000001496 27 6 -0.000000092 0.000000745 -0.000000519 28 6 0.000000141 -0.000000798 -0.000001367 29 6 -0.000000136 0.000001417 -0.000000250 30 6 -0.000000061 0.000000574 -0.000000627 31 6 -0.000000302 0.000001154 -0.000000320 32 1 0.000000144 -0.000001154 -0.000001814 33 1 0.000000185 -0.000001209 0.000001303 34 1 0.000000327 -0.000002108 0.000000822 35 1 -0.000000283 0.000001775 -0.000002228 36 1 -0.000000231 0.000001404 -0.000002551 37 1 -0.000000109 0.000000570 -0.000003644 38 1 -0.000000205 0.000001461 0.000001527 39 1 -0.000000388 0.000002735 0.000000548 40 1 0.000000150 -0.000001022 -0.000000319 41 1 -0.000000477 0.000003381 0.000000600 42 1 0.000000382 -0.000002395 0.000002967 43 1 0.000000488 -0.000003537 -0.000001786 44 1 -0.000000157 0.000001287 0.000005281 45 1 0.000000347 -0.000002490 -0.000001970 46 1 -0.000000218 0.000001435 -0.000000262 47 1 0.000000176 -0.000001457 -0.000001531 48 1 -0.000000364 0.000002486 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005281 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000061 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 117 DE= 8.64D-12 DEPred=-1.18D-11 R=-7.32D-01 Trust test=-7.32D-01 RLast= 3.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-8.80887163D-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: 0.29604 0.70396 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 -0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 -0.00000 0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 -0.00000 0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 0.00000 2.45059 R11 2.60602 0.00000 -0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 -0.00000 0.00000 -0.00000 2.49992 R14 2.56091 0.00000 -0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 -0.00000 0.00000 0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 0.00000 2.63369 R25 2.63583 0.00000 -0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 0.00000 2.06069 R27 2.06469 0.00000 -0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 -0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 0.00000 2.62783 R31 2.04658 0.00000 0.00000 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0.00000 3.13973 D98 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00193 -0.00000 -0.00000 0.00000 0.00000 -0.00193 D100 3.13912 -0.00000 -0.00000 0.00000 -0.00000 3.13912 D101 -3.13027 -0.00000 0.00000 -0.00000 -0.00000 -3.13027 D102 0.02489 0.00000 0.00000 -0.00000 0.00000 0.02489 D103 0.00963 -0.00000 0.00000 -0.00000 -0.00000 0.00963 D104 -3.11839 0.00000 0.00000 -0.00000 0.00000 -3.11839 D105 3.13232 -0.00000 -0.00000 0.00000 -0.00000 3.13232 D106 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D107 -0.00762 -0.00000 -0.00000 0.00000 -0.00000 -0.00762 D108 3.13607 0.00000 -0.00000 0.00000 0.00000 3.13607 D109 -0.00514 0.00000 -0.00000 0.00000 0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D111 3.12309 0.00000 -0.00000 0.00000 -0.00000 3.12309 D112 -0.01174 -0.00000 -0.00000 0.00000 -0.00000 -0.01174 D113 0.00116 0.00000 0.00000 -0.00000 0.00000 0.00116 D114 -3.13860 0.00000 0.00000 -0.00000 0.00000 -3.13860 D115 3.14063 -0.00000 -0.00000 0.00000 0.00000 3.14063 D116 0.00088 -0.00000 -0.00000 0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 -0.00000 0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.896751D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708881 2.595365 2 9 0 -3.549896 -0.981860 1.771366 3 9 0 -6.992978 -0.952889 -1.393266 4 8 0 -0.814895 0.231195 -1.270369 5 7 0 -2.111725 2.017693 0.699432 6 7 0 1.553706 -1.055949 0.250851 7 7 0 -1.843997 2.724642 -0.423026 8 7 0 -3.651467 3.571096 0.626986 9 7 0 8.626129 1.001730 -1.667480 10 6 0 -1.512630 -0.224615 -0.138027 11 6 0 -0.879756 -1.584677 0.284825 12 6 0 -1.359974 0.815570 0.999488 13 6 0 -2.998399 -0.432617 -0.467548 14 6 0 -0.817424 -2.562692 -0.892875 15 6 0 0.487348 -1.413740 0.896257 16 6 0 -3.943221 -0.796309 0.490266 17 6 0 -3.470654 -0.255250 -1.767946 18 6 0 2.655984 -0.987367 1.076716 19 6 0 -5.286857 -0.977074 0.213086 20 6 0 -4.810290 -0.426554 -2.099265 21 6 0 -3.195486 2.528521 1.301664 22 6 0 2.413458 -1.305273 2.384417 23 6 0 -5.696582 -0.784499 -1.096940 24 6 0 3.950456 -0.574594 0.500785 25 6 0 -2.794223 3.643725 -0.420084 26 6 0 5.148903 -0.723967 1.209467 27 6 0 3.985166 -0.018186 -0.783524 28 6 0 6.353259 -0.318260 0.657510 29 6 0 5.184384 0.388997 -1.346560 30 6 0 6.374172 0.241659 -0.625171 31 6 0 7.619620 0.661820 -1.202077 32 1 0 -1.533293 -2.001976 1.055952 33 1 0 -0.304789 1.077920 1.097327 34 1 0 -1.724103 0.427693 1.949755 35 1 0 -0.155896 -2.177028 -1.669259 36 1 0 -1.812402 -2.713207 -1.318441 37 1 0 -0.436372 -3.529174 -0.554817 38 1 0 -1.006736 1.179329 -1.369372 39 1 0 -2.756417 0.018042 -2.534810 40 1 0 -5.984387 -1.255942 0.992391 41 1 0 -5.164704 -0.286468 -3.113105 42 1 0 -3.603696 2.118384 2.213970 43 1 0 3.097933 -1.312034 3.219589 44 1 0 -2.863463 4.390505 -1.197688 45 1 0 5.150328 -1.171938 2.196985 46 1 0 3.058053 0.092306 -1.333332 47 1 0 7.277072 -0.438562 1.211721 48 1 0 5.203454 0.821573 -2.340414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446698 0.000000 3 F 8.750547 4.676596 0.000000 4 O 4.602670 4.266601 6.291730 0.000000 5 N 5.071717 3.494954 6.085259 2.958624 0.000000 6 N 2.560235 5.325806 8.703996 3.095338 4.804569 7 N 5.961694 4.632883 6.401375 2.827422 1.353280 8 N 7.155687 4.695671 5.976082 4.775043 2.188404 9 N 9.349481 12.806869 15.743324 9.480736 11.042462 10 C 3.851526 2.893035 5.669234 1.405986 2.467428 11 C 2.835342 3.114938 6.370763 2.391699 3.829715 12 C 3.661862 2.936377 6.370515 2.406420 1.449229 13 C 5.012730 2.370349 4.133316 2.419268 2.855180 14 C 3.921933 4.130813 6.401510 2.819275 5.019022 15 C 1.745798 4.153514 7.836426 3.015943 4.309136 16 C 5.232019 1.352905 3.587928 3.733902 3.364036 17 C 6.248242 3.613997 3.610243 2.745409 3.619519 18 C 2.534929 6.244639 9.960144 4.363565 5.648343 19 C 6.539249 2.333515 2.343459 4.864052 4.391655 20 C 7.395919 4.108375 2.353634 4.133144 4.592309 21 C 5.938542 3.559354 5.814105 4.190498 1.340958 22 C 1.716103 6.003500 10.142785 5.112773 5.861617 23 C 7.494040 3.588090 1.340451 4.989246 4.891874 24 C 3.982462 7.618105 11.112574 5.147315 6.596170 25 C 7.097034 5.173928 6.301229 4.035602 2.088803 26 C 4.707763 8.720743 12.419819 6.529074 7.777760 27 C 4.968323 8.014567 11.034723 4.831127 6.596668 28 C 6.081623 9.987669 13.517784 7.443188 8.781480 29 C 6.286884 9.374879 12.251163 6.001838 7.750609 30 C 6.760762 10.282388 13.442381 7.217968 8.770365 31 C 8.192099 11.674808 14.702784 8.445777 10.007657 32 H 2.776648 2.370473 6.075147 3.303774 4.076694 33 H 3.337929 3.902274 7.420183 2.565762 2.075214 34 H 3.338710 2.313479 6.390841 3.351786 2.059529 35 H 4.386684 4.978510 6.951286 2.528424 5.199197 36 H 4.789370 3.945042 5.471991 3.109153 5.151972 37 H 3.829589 4.646931 7.094316 3.846514 5.928548 38 H 5.213282 4.582864 6.354685 0.972400 2.490744 39 H 6.454324 4.491387 4.493804 2.326747 3.856754 40 H 6.945962 2.570733 2.607768 5.835693 5.079373 41 H 8.348580 5.191265 2.597027 4.752314 5.400489 42 H 5.815971 3.132140 5.825127 4.845566 2.128366 43 H 2.453221 6.811754 11.101076 6.152357 6.676736 44 H 8.044324 6.176470 6.755961 4.637000 3.129602 45 H 4.442048 8.712703 12.664824 7.040967 8.071792 46 H 4.895418 7.379565 10.105407 3.875949 5.879272 47 H 6.783432 10.855027 14.514986 8.490540 9.718288 48 H 7.107694 9.837695 12.361180 6.141178 8.011442 6 7 8 9 10 6 N 0.000000 7 N 5.127510 0.000000 8 N 6.974585 2.255207 0.000000 9 N 7.611387 10.683662 12.751689 0.000000 10 C 3.200744 2.981467 4.423493 10.326548 0.000000 11 C 2.490471 4.472253 5.863569 10.043050 1.558557 12 C 3.542960 2.429482 3.603141 10.337777 1.548945 13 C 4.650408 3.361980 4.201693 11.773990 1.536019 14 C 3.033256 5.406525 6.925686 10.123528 2.553372 15 C 1.296797 4.929694 6.484665 8.868315 2.546306 16 C 5.508261 4.199754 4.379273 12.879339 2.574753 17 C 5.473651 3.651654 4.517667 12.162329 2.547829 18 C 1.379048 6.023127 7.795240 6.865111 4.408484 19 C 6.841122 5.095157 4.850945 14.178271 3.864487 20 C 6.813195 4.640981 4.975593 13.519016 3.842108 21 C 6.042140 2.199896 1.322903 12.284034 3.533338 22 C 2.313750 6.499836 7.978148 7.767717 4.790064 23 C 7.379492 5.254582 5.111323 14.444936 4.328791 24 C 2.457353 6.731573 8.659787 5.389628 5.511432 25 C 6.437513 1.321988 1.355175 11.788154 4.084861 26 C 3.735586 7.966090 9.809860 4.831765 6.814773 27 C 2.838817 6.452302 8.555153 4.833234 5.539408 28 C 4.872912 8.810325 10.734177 3.509115 7.906571 29 C 4.221542 7.463665 9.596504 3.510561 6.832794 30 C 5.068342 8.587454 10.637973 2.595271 7.915577 31 C 6.469702 9.717109 11.783325 1.159827 9.236665 32 H 3.327570 4.962342 5.977441 10.938611 2.141267 33 H 2.953628 2.718884 4.199691 9.349399 2.163696 34 H 3.978882 3.304609 3.917324 10.979127 2.197513 35 H 2.804707 5.331899 7.108634 9.339618 2.827952 36 H 4.066923 5.511167 6.830762 11.085374 2.770618 37 H 3.275112 6.411630 7.883358 10.192941 3.500308 38 H 3.765296 1.996138 4.086636 9.639113 1.934735 39 H 5.243141 3.552158 4.839655 11.457847 2.711172 40 H 7.577119 5.915343 5.373670 15.021291 4.726319 41 H 7.552836 5.227848 5.582022 13.926104 4.710898 42 H 6.366240 3.227668 2.152016 12.879487 3.923530 43 H 3.356132 7.347521 8.724731 7.732911 5.806320 44 H 7.160552 2.101074 2.149842 11.988128 4.924121 45 H 4.091037 8.424274 10.120912 5.633837 7.123533 46 H 2.468033 5.638080 7.807847 5.651741 4.735012 47 H 5.836210 9.791433 11.655566 3.490587 8.895305 48 H 4.853906 7.547491 9.735243 3.492850 7.144985 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078112 0.000000 15 C 1.507329 2.897081 3.869495 2.494697 0.000000 16 C 3.169944 3.087171 1.393689 3.847570 4.491769 17 C 3.562863 3.641472 1.394819 3.623489 4.909772 18 C 3.672237 4.402779 5.887660 4.292493 2.217508 19 C 4.449367 4.387757 2.448824 4.869616 5.830853 20 C 4.740699 4.801023 2.438337 4.686303 6.165440 21 C 4.828557 2.528758 3.455039 6.032548 5.410087 22 C 3.915560 4.544754 6.179273 4.770780 2.436449 23 C 5.074581 5.075569 2.792874 5.197095 6.527616 24 C 4.939419 5.511981 7.017436 5.350468 3.585204 25 C 5.612332 3.474294 4.081728 6.530764 6.170852 26 C 6.159588 6.691767 8.323208 6.587702 4.722710 27 C 5.221372 5.696033 7.002983 5.436114 4.123586 28 C 7.352498 7.803620 9.419784 7.672018 5.972101 29 C 6.582598 6.965237 8.270770 6.703730 5.508379 30 C 7.535454 7.923755 9.398115 7.723671 6.301570 31 C 8.916110 9.246818 10.699516 9.037522 7.718825 32 H 1.093567 2.823436 2.632580 2.150535 2.110572 33 H 2.842564 1.091703 3.462093 4.180640 2.622266 34 H 2.744913 1.089057 2.864842 4.224336 3.064515 35 H 2.166401 4.186604 3.544982 1.090471 2.752860 36 H 2.171145 4.246145 2.707710 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223697 2.422519 2.716317 3.776984 3.753581 39 H 3.747119 3.882958 2.129605 3.621579 4.933987 40 H 5.163911 5.067190 3.424239 5.653259 6.474373 41 H 5.620681 5.709981 3.422457 5.386043 7.020785 42 H 4.985389 2.864713 3.750270 6.271225 5.563174 43 H 4.950675 5.415577 7.178691 5.814338 3.496194 44 H 6.468055 4.457379 4.879941 7.254387 7.021524 45 H 6.339450 6.911456 8.605119 6.862616 4.847035 46 H 4.575702 5.048180 6.140499 4.718298 3.721259 47 H 8.288942 8.730203 10.411785 8.629143 6.866647 48 H 7.048926 7.364344 8.505939 7.056882 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627966 6.794394 0.000000 19 C 1.383786 2.782825 7.989661 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503137 4.153024 6.830210 4.224693 4.786061 22 C 6.652384 7.277873 1.367467 8.007324 8.547402 23 C 2.365087 2.384347 8.633150 1.386048 1.385025 24 C 7.896797 7.766724 1.475716 9.250552 9.139631 25 C 4.675771 4.180466 7.306995 5.288281 4.842659 26 C 9.120812 9.131345 2.510309 10.486273 10.498652 27 C 8.067672 7.524263 2.483249 9.374599 8.902695 28 C 10.308929 10.119095 3.780646 11.667213 11.499407 29 C 9.385737 8.689206 3.762904 10.674527 10.056102 30 C 10.429293 9.923379 4.269876 11.754470 11.300957 31 C 11.776649 11.142504 5.705296 13.086856 12.509683 32 H 2.753432 3.844323 4.310442 3.981217 4.814152 33 H 4.137565 4.473235 3.609987 5.461308 5.725485 34 H 2.924513 4.163911 4.685056 4.205069 5.162253 35 H 4.573157 3.832830 4.106378 5.595522 4.991237 36 H 3.389146 2.998901 5.355536 4.175113 3.850428 37 H 4.567137 4.625703 4.322655 5.534446 5.580567 38 H 3.998042 2.878849 4.908506 5.047146 4.192687 39 H 3.350037 1.083006 6.583923 3.865787 2.146102 40 H 2.151686 3.865191 8.644956 1.082420 3.409506 41 H 3.838781 2.163384 8.899945 3.399324 1.083099 42 H 3.403214 4.637617 7.079733 4.051966 5.151366 43 H 7.569215 8.314964 2.211930 8.913807 9.571534 44 H 5.560405 4.719843 8.034843 6.055909 5.273238 45 H 9.259947 9.533222 2.740588 10.625849 10.873237 46 H 7.289237 6.552381 2.671270 8.554093 7.922543 47 H 11.249153 11.154623 4.655520 12.615053 12.532640 48 H 9.710404 8.759419 4.630188 10.945415 10.094109 21 22 23 24 25 21 C 0.000000 22 C 6.879722 0.000000 23 C 4.794255 8.841029 0.000000 24 C 7.831681 2.538568 9.780702 0.000000 25 C 2.090242 7.712181 5.337695 8.008303 0.000000 26 C 8.956339 3.033329 11.088180 1.400292 9.210072 27 C 7.899081 3.763337 9.717083 1.400087 7.713740 28 C 9.984870 4.413439 12.185817 2.421514 10.026712 29 C 9.045047 4.946592 10.946909 2.421522 8.666590 30 C 10.026005 5.209402 12.123475 2.794359 9.781389 31 C 11.256990 6.620916 13.394929 4.229802 10.860543 32 H 4.832046 4.222210 4.842537 5.693605 5.970140 33 H 3.240699 3.837326 6.111861 4.603670 3.883706 34 H 2.645462 4.506829 5.150956 5.941777 4.135717 35 H 6.340953 4.877891 5.741592 4.913147 6.511710 36 H 6.021095 5.792350 4.342330 6.410443 6.494736 37 H 6.910492 4.659009 5.957931 5.393339 7.551695 38 H 3.707477 5.653486 5.091708 5.580994 3.188966 39 H 4.605846 7.257931 3.369882 7.385676 4.197508 40 H 4.711240 8.512577 2.161110 9.970308 6.014896 41 H 5.593940 9.417497 2.143793 9.809657 5.321462 42 H 1.080347 6.925071 4.875349 8.200753 3.149627 43 H 7.618098 1.079845 9.810923 2.943214 8.516118 44 H 3.134324 8.550979 5.900626 8.600379 1.080344 45 H 9.173201 2.746520 11.342641 2.161853 9.651712 46 H 7.210069 4.023728 8.801608 2.145956 6.906209 47 H 10.885134 5.077514 13.182005 3.404453 10.989032 48 H 9.312390 5.884860 11.087672 3.404658 8.695691 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805044 6.145933 8.074117 7.524361 8.389760 33 H 5.744748 4.810692 6.817064 6.047993 6.948010 34 H 7.008036 6.345500 8.214020 7.654697 8.499818 35 H 6.208007 4.753264 7.158071 5.933566 7.041445 36 H 7.668583 6.415689 8.736028 7.653723 8.731085 37 H 6.494397 5.650606 7.607812 6.897233 7.785091 38 H 6.940089 5.166850 7.779496 6.241403 7.477356 39 H 8.778626 6.965433 9.658686 8.037778 9.330829 40 H 11.148107 10.201858 12.377759 11.529006 12.553617 41 H 11.191360 9.445583 12.119490 10.520483 11.815853 42 H 9.257212 8.434496 10.368257 9.638387 10.542327 43 H 2.931364 4.299551 4.260163 5.300613 5.284873 44 H 9.805622 8.155477 10.514856 8.988997 10.142711 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261759 3.316126 0.000000 34 H 9.863773 2.595879 1.778730 0.000000 35 H 8.290716 3.058536 4.274441 4.726638 0.000000 36 H 10.018352 2.494293 4.741463 4.533669 1.776111 37 H 9.103977 2.475913 4.896142 4.856741 1.774528 38 H 8.643484 4.034869 2.566636 3.477956 3.475484 39 H 10.481068 4.297683 4.508463 4.620044 3.511441 40 H 13.912675 4.513629 6.141316 4.679872 6.473337 41 H 12.961104 5.788882 6.573284 6.162817 5.545004 42 H 11.821750 4.754465 3.634865 2.541872 6.739239 43 H 6.625171 5.158062 4.668446 5.281208 5.936030 44 H 11.126461 6.907392 4.773587 5.187333 7.119395 45 H 4.584070 6.830938 6.002450 7.062418 6.641842 46 H 4.598855 5.583472 4.264768 5.810350 3.948695 47 H 2.674809 8.949361 7.732879 9.072830 8.159125 48 H 2.675666 8.055526 6.498040 8.157925 6.177758 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975365 4.812361 0.000000 39 H 3.135352 4.678218 2.401711 0.000000 40 H 4.986886 6.192084 6.023743 4.948128 0.000000 41 H 4.510855 6.278304 4.741083 2.495395 4.297308 42 H 6.247474 7.042232 4.523977 5.261200 4.306509 43 H 6.831427 5.626114 6.641819 8.315986 9.351583 44 H 7.182063 8.308151 3.713295 4.573597 6.813148 45 H 7.950682 6.658844 7.493784 9.290993 11.200000 46 H 5.620716 5.092368 4.207781 5.937771 9.433583 47 H 9.705372 8.495278 8.826159 10.719882 13.288435 48 H 7.922205 7.343364 6.295822 8.002687 11.857127 41 42 43 44 45 41 H 0.000000 42 H 6.049610 0.000000 43 H 10.460687 7.595450 0.000000 44 H 5.553252 4.165320 9.357859 0.000000 45 H 11.635334 9.351975 2.297319 10.328864 0.000000 46 H 8.421686 7.814553 4.764751 7.318282 4.294074 47 H 13.172890 11.222013 4.718017 11.487192 2.455936 48 H 10.455788 9.999501 6.316576 8.894844 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833377 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6013437476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5592048377 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 435. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2095 131. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2413 766. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000384 -0.000002826 -0.000001873 2 9 0.000000274 -0.000001928 -0.000000415 3 9 -0.000000269 0.000001565 0.000000148 4 8 -0.000000186 0.000001361 0.000000450 5 7 0.000000033 -0.000000707 0.000002560 6 7 0.000000020 -0.000000359 -0.000001263 7 7 -0.000000021 0.000000388 0.000003240 8 7 0.000000182 -0.000000610 0.000004551 9 7 -0.000000145 0.000001722 -0.000000234 10 6 0.000000023 0.000000112 0.000000078 11 6 0.000000027 -0.000000292 -0.000001443 12 6 0.000000182 -0.000001113 0.000001116 13 6 -0.000000129 0.000000483 0.000000156 14 6 -0.000000151 0.000000919 -0.000002532 15 6 0.000000107 -0.000001048 -0.000001544 16 6 0.000000129 -0.000000514 -0.000000163 17 6 -0.000000321 0.000001954 0.000000329 18 6 0.000000220 -0.000001166 -0.000001315 19 6 -0.000000041 -0.000000216 -0.000000181 20 6 -0.000000313 0.000002312 0.000000388 21 6 0.000000226 -0.000001403 0.000003328 22 6 0.000000359 -0.000002609 -0.000001710 23 6 -0.000000118 0.000001184 0.000000194 24 6 0.000000026 -0.000000636 -0.000001171 25 6 0.000000008 0.000000454 0.000004581 26 6 0.000000217 -0.000001302 -0.000001464 27 6 -0.000000087 0.000000726 -0.000000598 28 6 0.000000121 -0.000000677 -0.000001393 29 6 -0.000000014 0.000001302 -0.000000208 30 6 0.000000051 0.000000629 -0.000000716 31 6 -0.000000560 0.000001057 -0.000000173 32 1 0.000000160 -0.000001159 -0.000001814 33 1 0.000000191 -0.000001211 0.000001325 34 1 0.000000302 -0.000002125 0.000000829 35 1 -0.000000277 0.000001773 -0.000002217 36 1 -0.000000226 0.000001416 -0.000002541 37 1 -0.000000121 0.000000573 -0.000003640 38 1 -0.000000189 0.000001481 0.000001539 39 1 -0.000000375 0.000002762 0.000000574 40 1 0.000000164 -0.000001048 -0.000000312 41 1 -0.000000488 0.000003401 0.000000607 42 1 0.000000357 -0.000002368 0.000002945 43 1 0.000000484 -0.000003516 -0.000001792 44 1 -0.000000119 0.000001302 0.000005301 45 1 0.000000331 -0.000002415 -0.000001936 46 1 -0.000000202 0.000001353 -0.000000286 47 1 0.000000145 -0.000001383 -0.000001496 48 1 -0.000000371 0.000002398 0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005301 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000524 RMS 0.000000099 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 118 DE= -7.73D-12 DEPred=-8.90D-12 R= 8.69D-01 Trust test= 8.69D-01 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.95723649D-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: 0.40638 0.59362 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 3.29908 -0.00000 -0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 -0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 0.00000 -0.00000 2.45059 R11 2.60602 0.00000 -0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 -0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 0.00000 -0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 -0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 0.00000 -0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61925 -0.00000 -0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 -0.00000 0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 -0.00000 0.00000 -0.00000 2.04061 R40 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 0.00000 -0.00000 0.00000 0.00000 2.61830 R44 2.04917 0.00000 -0.00000 0.00000 -0.00000 2.04917 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 0.00000 -0.00000 0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 -0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 -0.00000 0.00000 -0.00000 0.00000 1.87569 A3 2.09721 -0.00000 -0.00000 0.00000 0.00000 2.09721 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 -0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 0.00000 -0.00000 0.00000 0.00000 1.87538 A10 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 -0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 -0.00000 -0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 0.00000 -0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 -0.00000 -0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 0.00000 0.00000 -0.00000 0.00000 1.92548 A19 1.89944 -0.00000 -0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 0.00000 -0.00000 -0.00000 -0.00000 1.87472 A21 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 -0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 -0.00000 -0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 -0.00000 0.00000 0.00000 0.00000 1.89912 A25 1.94837 -0.00000 -0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 0.00000 -0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 0.00000 -0.00000 0.00000 -0.00000 2.14558 A28 2.10632 -0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 -0.00000 0.00000 -0.00000 0.00000 2.03128 A30 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A31 1.92868 -0.00000 -0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 0.00000 -0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 -0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 -0.00000 0.00000 -0.00000 0.00000 1.89261 A36 1.98573 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D115 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 0.00000 -0.00000 -0.00000 -0.00000 0.00088 D117 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.852510D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758883 -1.708881 2.595365 2 9 0 -3.549895 -0.981869 1.771364 3 9 0 -6.992981 -0.952883 -1.393263 4 8 0 -0.814895 0.231190 -1.270371 5 7 0 -2.111721 2.017691 0.699429 6 7 0 1.553705 -1.055953 0.250851 7 7 0 -1.843991 2.724639 -0.423029 8 7 0 -3.651454 3.571103 0.626987 9 7 0 8.626125 1.001738 -1.667479 10 6 0 -1.512631 -0.224620 -0.138029 11 6 0 -0.879757 -1.584681 0.284824 12 6 0 -1.359974 0.815565 0.999486 13 6 0 -2.998399 -0.432620 -0.467549 14 6 0 -0.817425 -2.562697 -0.892875 15 6 0 0.487347 -1.413744 0.896256 16 6 0 -3.943221 -0.796313 0.490265 17 6 0 -3.470656 -0.255248 -1.767946 18 6 0 2.655982 -0.987367 1.076716 19 6 0 -5.286858 -0.977077 0.213086 20 6 0 -4.810293 -0.426549 -2.099264 21 6 0 -3.195478 2.528525 1.301664 22 6 0 2.413455 -1.305271 2.384417 23 6 0 -5.696584 -0.784496 -1.096938 24 6 0 3.950455 -0.574593 0.500785 25 6 0 -2.794211 3.643727 -0.420084 26 6 0 5.148901 -0.723962 1.209469 27 6 0 3.985164 -0.018187 -0.783525 28 6 0 6.353257 -0.318253 0.657512 29 6 0 5.184382 0.388997 -1.346560 30 6 0 6.374169 0.241663 -0.625170 31 6 0 7.619617 0.661827 -1.202076 32 1 0 -1.533294 -2.001980 1.055952 33 1 0 -0.304788 1.077913 1.097327 34 1 0 -1.724105 0.427690 1.949753 35 1 0 -0.155896 -2.177035 -1.669258 36 1 0 -1.812402 -2.713211 -1.318442 37 1 0 -0.436375 -3.529180 -0.554816 38 1 0 -1.006734 1.179324 -1.369374 39 1 0 -2.756420 0.018046 -2.534809 40 1 0 -5.984387 -1.255946 0.992391 41 1 0 -5.164708 -0.286459 -3.113102 42 1 0 -3.603689 2.118389 2.213970 43 1 0 3.097930 -1.312030 3.219590 44 1 0 -2.863448 4.390508 -1.197688 45 1 0 5.150326 -1.171931 2.196988 46 1 0 3.058051 0.092302 -1.333334 47 1 0 7.277069 -0.438553 1.211724 48 1 0 5.203452 0.821571 -2.340415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446694 0.000000 3 F 8.750547 4.676596 0.000000 4 O 4.602669 4.266601 6.291731 0.000000 5 N 5.071713 3.494961 6.085259 2.958624 0.000000 6 N 2.560235 5.325803 8.703998 3.095338 4.804566 7 N 5.961690 4.632890 6.401376 2.827422 1.353280 8 N 7.155684 4.695686 5.976091 4.775045 2.188404 9 N 9.349481 12.806866 15.743323 9.480734 11.042452 10 C 3.851525 2.893035 5.669234 1.405986 2.467428 11 C 2.835342 3.114935 6.370765 2.391699 3.829715 12 C 3.661859 2.936379 6.370513 2.406420 1.449229 13 C 5.012729 2.370349 4.133316 2.419268 2.855181 14 C 3.921934 4.130809 6.401514 2.819276 5.019023 15 C 1.745798 4.153511 7.836428 3.015943 4.309135 16 C 5.232017 1.352905 3.587928 3.733902 3.364039 17 C 6.248242 3.613997 3.610243 2.745409 3.619516 18 C 2.534929 6.244636 9.960144 4.363564 5.648338 19 C 6.539248 2.333515 2.343459 4.864052 4.391657 20 C 7.395920 4.108375 2.353634 4.133145 4.592307 21 C 5.938539 3.559367 5.814109 4.190500 1.340958 22 C 1.716104 6.003496 10.142785 5.112772 5.861611 23 C 7.494040 3.588090 1.340451 4.989247 4.891874 24 C 3.982462 7.618103 11.112574 5.147314 6.596163 25 C 7.097030 5.173939 6.301236 4.035603 2.088803 26 C 4.707764 8.720739 12.419820 6.529073 7.777753 27 C 4.968323 8.014565 11.034723 4.831126 6.596663 28 C 6.081624 9.987666 13.517785 7.443186 8.781472 29 C 6.286884 9.374877 12.251163 6.001836 7.750602 30 C 6.760762 10.282385 13.442381 7.217966 8.770357 31 C 8.192099 11.674805 14.702784 8.445774 10.007648 32 H 2.776648 2.370468 6.075149 3.303774 4.076695 33 H 3.337924 3.902275 7.420182 2.565764 2.075214 34 H 3.338709 2.313479 6.390837 3.351786 2.059529 35 H 4.386684 4.978507 6.951292 2.528426 5.199198 36 H 4.789371 3.945038 5.471996 3.109152 5.151973 37 H 3.829591 4.646925 7.094321 3.846515 5.928549 38 H 5.213280 4.582866 6.354686 0.972400 2.490743 39 H 6.454325 4.491387 4.493804 2.326747 3.856749 40 H 6.945960 2.570733 2.607769 5.835693 5.079377 41 H 8.348582 5.191265 2.597027 4.752315 5.400484 42 H 5.815969 3.132155 5.825131 4.845567 2.128366 43 H 2.453221 6.811750 11.101076 6.152355 6.676729 44 H 8.044320 6.176481 6.755970 4.637001 3.129602 45 H 4.442049 8.712699 12.664825 7.040965 8.071784 46 H 4.895417 7.379563 10.105407 3.875948 5.879268 47 H 6.783432 10.855023 14.514986 8.490538 9.718279 48 H 7.107694 9.837693 12.361179 6.141176 8.011436 6 7 8 9 10 6 N 0.000000 7 N 5.127507 0.000000 8 N 6.974582 2.255207 0.000000 9 N 7.611387 10.683650 12.751673 0.000000 10 C 3.200743 2.981468 4.423497 10.326546 0.000000 11 C 2.490471 4.472253 5.863573 10.043050 1.558557 12 C 3.542959 2.429482 3.603141 10.337772 1.548945 13 C 4.650408 3.361982 4.201700 11.773988 1.536020 14 C 3.033256 5.406525 6.925692 10.123529 2.553373 15 C 1.296797 4.929692 6.484665 8.868314 2.546306 16 C 5.508260 4.199759 4.379286 12.879337 2.574753 17 C 5.473653 3.651652 4.517671 12.162328 2.547829 18 C 1.379048 6.023121 7.795233 6.865111 4.408483 19 C 6.841121 5.095161 4.850958 14.178269 3.864487 20 C 6.813197 4.640980 4.975598 13.519015 3.842108 21 C 6.042138 2.199896 1.322903 12.284022 3.533341 22 C 2.313750 6.499830 7.978140 7.767717 4.790062 23 C 7.379493 5.254584 5.111332 14.444935 4.328791 24 C 2.457353 6.731565 8.659777 5.389628 5.511431 25 C 6.437509 1.321988 1.355175 11.788138 4.084864 26 C 3.735586 7.966081 9.809848 4.831765 6.814771 27 C 2.838817 6.452295 8.555144 4.833233 5.539407 28 C 4.872912 8.810314 10.734163 3.509115 7.906570 29 C 4.221542 7.463656 9.596493 3.510561 6.832792 30 C 5.068342 8.587444 10.637960 2.595271 7.915576 31 C 6.469702 9.717098 11.783310 1.159827 9.236662 32 H 3.327570 4.962342 5.977446 10.938611 2.141268 33 H 2.953625 2.718885 4.199689 9.349394 2.163696 34 H 3.978882 3.304609 3.917324 10.979124 2.197512 35 H 2.804706 5.331900 7.108639 9.339619 2.827953 36 H 4.066923 5.511168 6.830769 11.085375 2.770618 37 H 3.275114 6.411630 7.883363 10.192946 3.500308 38 H 3.765294 1.996137 4.086637 9.639107 1.934735 39 H 5.243143 3.552152 4.839654 11.457847 2.711172 40 H 7.577118 5.915349 5.373686 15.021289 4.726319 41 H 7.552839 5.227845 5.582023 13.926104 4.710898 42 H 6.366239 3.227668 2.152016 12.879476 3.923533 43 H 3.356132 7.347513 8.724721 7.732911 5.806319 44 H 7.160548 2.101074 2.149842 11.988109 4.924124 45 H 4.091037 8.424264 10.120900 5.633837 7.123531 46 H 2.468033 5.638074 7.807841 5.651741 4.735011 47 H 5.836210 9.791421 11.655551 3.490587 8.895303 48 H 4.853906 7.547482 9.735233 3.492850 7.144983 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909993 3.078114 0.000000 15 C 1.507329 2.897080 3.869496 2.494697 0.000000 16 C 3.169943 3.087171 1.393689 3.847570 4.491768 17 C 3.562866 3.641470 1.394819 3.623494 4.909773 18 C 3.672238 4.402775 5.887659 4.292494 2.217508 19 C 4.449367 4.387757 2.448824 4.869617 5.830852 20 C 4.740702 4.801021 2.438337 4.686310 6.165442 21 C 4.828560 2.528758 3.455044 6.032552 5.410087 22 C 3.915560 4.544750 6.179272 4.770781 2.436449 23 C 5.074582 5.075567 2.792874 5.197099 6.527617 24 C 4.939419 5.511977 7.017435 5.350469 3.585204 25 C 5.612334 3.474294 4.081734 6.530768 6.170851 26 C 6.159588 6.691763 8.323207 6.587704 4.722710 27 C 5.221372 5.696031 7.002982 5.436115 4.123586 28 C 7.352498 7.803615 9.419783 7.672021 5.972102 29 C 6.582598 6.965234 8.270769 6.703731 5.508379 30 C 7.535454 7.923751 9.398114 7.723673 6.301570 31 C 8.916110 9.246813 10.699515 9.037523 7.718825 32 H 1.093566 2.823436 2.632580 2.150535 2.110572 33 H 2.842562 1.091703 3.462093 4.180639 2.622263 34 H 2.744913 1.089057 2.864840 4.224336 3.064515 35 H 2.166401 4.186604 3.544985 1.090471 2.752860 36 H 2.171144 4.246145 2.707712 1.092585 3.447078 37 H 2.163945 4.705922 4.019984 1.092507 2.726525 38 H 3.223697 2.422518 2.716318 3.776985 3.753580 39 H 3.747123 3.882955 2.129605 3.621586 4.933990 40 H 5.163910 5.067190 3.424239 5.653258 6.474372 41 H 5.620684 5.709978 3.422457 5.386051 7.020787 42 H 4.985393 2.864713 3.750276 6.271230 5.563175 43 H 4.950675 5.415573 7.178690 5.814339 3.496194 44 H 6.468057 4.457379 4.879947 7.254391 7.021523 45 H 6.339451 6.911451 8.605119 6.862619 4.847035 46 H 4.575701 5.048178 6.140499 4.718298 3.721259 47 H 8.288942 8.730198 10.411784 8.629145 6.866647 48 H 7.048926 7.364341 8.505938 7.056883 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627964 6.794395 0.000000 19 C 1.383786 2.782825 7.989660 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503146 4.153025 6.830204 4.224702 4.786063 22 C 6.652382 7.277873 1.367467 8.007322 8.547402 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896796 7.766725 1.475716 9.250551 9.139632 25 C 4.675780 4.180468 7.306987 5.288291 4.842662 26 C 9.120810 9.131345 2.510309 10.486272 10.498653 27 C 8.067671 7.524264 2.483249 9.374598 8.902696 28 C 10.308927 10.119095 3.780646 11.667212 11.499408 29 C 9.385735 8.689206 3.762904 10.674526 10.056103 30 C 10.429292 9.923379 4.269876 11.754469 11.300958 31 C 11.776647 11.142504 5.705296 13.086855 12.509682 32 H 2.753431 3.844326 4.310442 3.981217 4.814155 33 H 4.137565 4.473235 3.609982 5.461308 5.725484 34 H 2.924511 4.163908 4.685055 4.205067 5.162249 35 H 4.573157 3.832837 4.106378 5.595524 4.991244 36 H 3.389145 2.998907 5.355537 4.175114 3.850435 37 H 4.567135 4.625709 4.322659 5.534445 5.580573 38 H 3.998044 2.878849 4.908503 5.047148 4.192687 39 H 3.350037 1.083006 6.583925 3.865787 2.146103 40 H 2.151686 3.865191 8.644954 1.082420 3.409506 41 H 3.838781 2.163384 8.899947 3.399324 1.083099 42 H 3.403224 4.637618 7.079729 4.051975 5.151368 43 H 7.569213 8.314964 2.211930 8.913805 9.571534 44 H 5.560415 4.719846 8.034835 6.055920 5.273243 45 H 9.259946 9.533223 2.740588 10.625848 10.873238 46 H 7.289236 6.552381 2.671270 8.554092 7.922543 47 H 11.249151 11.154624 4.655520 12.615052 12.532641 48 H 9.710403 8.759418 4.630188 10.945414 10.094109 21 22 23 24 25 21 C 0.000000 22 C 6.879716 0.000000 23 C 4.794260 8.841028 0.000000 24 C 7.831673 2.538568 9.780702 0.000000 25 C 2.090241 7.712173 5.337702 8.008293 0.000000 26 C 8.956330 3.033330 11.088180 1.400292 9.210059 27 C 7.899075 3.763337 9.717083 1.400087 7.713731 28 C 9.984860 4.413439 12.185817 2.421514 10.026698 29 C 9.045039 4.946592 10.946909 2.421522 8.666578 30 C 10.025995 5.209402 12.123475 2.794359 9.781375 31 C 11.256978 6.620916 13.394928 4.229802 10.860528 32 H 4.832050 4.222210 4.842539 5.693606 5.970143 33 H 3.240697 3.837319 6.111860 4.603665 3.883706 34 H 2.645462 4.506827 5.150952 5.941776 4.135717 35 H 6.340957 4.877891 5.741597 4.913148 6.511714 36 H 6.021100 5.792352 4.342334 6.410444 6.494741 37 H 6.910496 4.659012 5.957935 5.393343 7.551698 38 H 3.707477 5.653482 5.091709 5.580989 3.188967 39 H 4.605844 7.257931 3.369882 7.385677 4.197506 40 H 4.711251 8.512575 2.161110 9.970306 6.014907 41 H 5.593939 9.417498 2.143793 9.809659 5.321463 42 H 1.080347 6.925066 4.875353 8.200747 3.149627 43 H 7.618090 1.079845 9.810922 2.943214 8.516108 44 H 3.134324 8.550971 5.900634 8.600367 1.080344 45 H 9.173191 2.746520 11.342642 2.161853 9.651700 46 H 7.210064 4.023728 8.801608 2.145956 6.906202 47 H 10.885122 5.077514 13.182005 3.404453 10.989017 48 H 9.312382 5.884860 11.087672 3.404658 8.695680 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454035 2.454726 1.435444 32 H 6.805045 6.145933 8.074118 7.524361 8.389760 33 H 5.744742 4.810689 6.817058 6.047990 6.948005 34 H 7.008034 6.345500 8.214018 7.654696 8.499816 35 H 6.208008 4.753264 7.158072 5.933567 7.041446 36 H 7.668585 6.415689 8.736029 7.653723 8.731086 37 H 6.494402 5.650609 7.607817 6.897237 7.785096 38 H 6.940085 5.166846 7.779490 6.241399 7.477351 39 H 8.778627 6.965434 9.658687 8.037778 9.330830 40 H 11.148105 10.201857 12.377757 11.529004 12.553615 41 H 11.191362 9.445585 12.119491 10.520484 11.815854 42 H 9.257204 8.434490 10.368248 9.638380 10.542318 43 H 2.931364 4.299551 4.260163 5.300613 5.284873 44 H 9.805608 8.155466 10.514840 8.988984 10.142695 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261754 3.316124 0.000000 34 H 9.863771 2.595878 1.778730 0.000000 35 H 8.290717 3.058536 4.274441 4.726638 0.000000 36 H 10.018353 2.494293 4.741462 4.533669 1.776111 37 H 9.103982 2.475913 4.896141 4.856741 1.774528 38 H 8.643479 4.034869 2.566637 3.477956 3.475486 39 H 10.481067 4.297686 4.508462 4.620041 3.511450 40 H 13.912673 4.513628 6.141315 4.679869 6.473337 41 H 12.961105 5.788885 6.573283 6.162813 5.545013 42 H 11.821740 4.754470 3.634863 2.541872 6.739244 43 H 6.625171 5.158062 4.668438 5.281205 5.936030 44 H 11.126443 6.907395 4.773586 5.187333 7.119399 45 H 4.584070 6.830939 6.002443 7.062416 6.641843 46 H 4.598855 5.583472 4.264766 5.810350 3.948694 47 H 2.674809 8.949361 7.732872 9.072827 8.159126 48 H 2.675666 8.055526 6.498037 8.157924 6.177758 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975365 4.812362 0.000000 39 H 3.135360 4.678226 2.401709 0.000000 40 H 4.986886 6.192082 6.023745 4.948128 0.000000 41 H 4.510863 6.278313 4.741082 2.495395 4.297308 42 H 6.247480 7.042236 4.523977 5.261198 4.306521 43 H 6.831428 5.626118 6.641814 8.315986 9.351580 44 H 7.182068 8.308155 3.713296 4.573596 6.813161 45 H 7.950684 6.658849 7.493779 9.290995 11.199998 46 H 5.620715 5.092370 4.207778 5.937772 9.433582 47 H 9.705375 8.495284 8.826153 10.719883 13.288433 48 H 7.922204 7.343367 6.295817 8.002687 11.857125 41 42 43 44 45 41 H 0.000000 42 H 6.049609 0.000000 43 H 10.460687 7.595442 0.000000 44 H 5.553254 4.165320 9.357848 0.000000 45 H 11.635337 9.351967 2.297319 10.328850 0.000000 46 H 8.421687 7.814549 4.764751 7.318274 4.294074 47 H 13.172892 11.222003 4.718018 11.487175 2.455936 48 H 10.455789 9.999494 6.316576 8.894830 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833374 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6013169651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5591780759 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1373 392. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3611 233. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000408 -0.000002896 -0.000001863 2 9 0.000000264 -0.000001884 -0.000000376 3 9 -0.000000219 0.000001520 0.000000152 4 8 -0.000000213 0.000001350 0.000000486 5 7 0.000000144 -0.000000744 0.000002605 6 7 -0.000000004 -0.000000275 -0.000001246 7 7 -0.000000008 0.000000506 0.000003405 8 7 0.000000078 -0.000000754 0.000004446 9 7 -0.000000312 0.000001624 -0.000000145 10 6 -0.000000021 0.000000154 0.000000094 11 6 0.000000047 -0.000000306 -0.000001474 12 6 0.000000169 -0.000001076 0.000001206 13 6 -0.000000071 0.000000521 0.000000115 14 6 -0.000000169 0.000000955 -0.000002531 15 6 0.000000142 -0.000000935 -0.000001507 16 6 0.000000086 -0.000000497 -0.000000174 17 6 -0.000000269 0.000001911 0.000000353 18 6 0.000000198 -0.000001241 -0.000001373 19 6 0.000000005 -0.000000192 -0.000000144 20 6 -0.000000320 0.000002256 0.000000385 21 6 0.000000255 -0.000001406 0.000003361 22 6 0.000000364 -0.000002614 -0.000001720 23 6 -0.000000162 0.000001230 0.000000171 24 6 0.000000080 -0.000000614 -0.000001127 25 6 0.000000010 0.000000458 0.000004430 26 6 0.000000149 -0.000001400 -0.000001509 27 6 -0.000000135 0.000000796 -0.000000513 28 6 0.000000071 -0.000000856 -0.000001152 29 6 -0.000000307 0.000001377 -0.000000330 30 6 -0.000000155 0.000000552 -0.000000604 31 6 0.000000071 0.000001310 -0.000000480 32 1 0.000000146 -0.000001153 -0.000001817 33 1 0.000000186 -0.000001198 0.000001304 34 1 0.000000315 -0.000002099 0.000000822 35 1 -0.000000283 0.000001781 -0.000002230 36 1 -0.000000241 0.000001408 -0.000002552 37 1 -0.000000112 0.000000577 -0.000003650 38 1 -0.000000184 0.000001459 0.000001527 39 1 -0.000000398 0.000002722 0.000000543 40 1 0.000000149 -0.000001028 -0.000000320 41 1 -0.000000478 0.000003365 0.000000592 42 1 0.000000365 -0.000002387 0.000002951 43 1 0.000000497 -0.000003547 -0.000001796 44 1 -0.000000152 0.000001294 0.000005279 45 1 0.000000343 -0.000002454 -0.000001964 46 1 -0.000000195 0.000001392 -0.000000280 47 1 0.000000213 -0.000001426 -0.000001507 48 1 -0.000000346 0.000002464 0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005279 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000063 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 DE= -2.36D-11 DEPred=-8.85D-12 R= 2.67D+00 Trust test= 2.67D+00 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-6.95886492D-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: 0.73056 0.26944 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 -0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 -0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 -0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 -0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 -0.00000 -0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 -0.00000 -0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 0.00000 -0.00000 0.00000 0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.108805D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758886 -1.708877 2.595366 2 9 0 -3.549900 -0.981863 1.771364 3 9 0 -6.992975 -0.952899 -1.393275 4 8 0 -0.814895 0.231202 -1.270365 5 7 0 -2.111730 2.017695 0.699437 6 7 0 1.553706 -1.055944 0.250853 7 7 0 -1.844000 2.724647 -0.423019 8 7 0 -3.651474 3.571096 0.626990 9 7 0 8.626133 1.001715 -1.667489 10 6 0 -1.512631 -0.224612 -0.138025 11 6 0 -0.879755 -1.584673 0.284826 12 6 0 -1.359978 0.815572 0.999492 13 6 0 -2.998399 -0.432616 -0.467548 14 6 0 -0.817422 -2.562687 -0.892874 15 6 0 0.487349 -1.413735 0.896258 16 6 0 -3.943222 -0.796311 0.490263 17 6 0 -3.470652 -0.255249 -1.767947 18 6 0 2.655985 -0.987363 1.076716 19 6 0 -5.286857 -0.977080 0.213080 20 6 0 -4.810286 -0.426557 -2.099269 21 6 0 -3.195494 2.528520 1.301667 22 6 0 2.413459 -1.305270 2.384418 23 6 0 -5.696580 -0.784505 -1.096946 24 6 0 3.950458 -0.574593 0.500784 25 6 0 -2.794226 3.643729 -0.420077 26 6 0 5.148904 -0.723962 1.209468 27 6 0 3.985168 -0.018191 -0.783527 28 6 0 6.353261 -0.318259 0.657509 29 6 0 5.184387 0.388987 -1.346565 30 6 0 6.374174 0.241652 -0.625175 31 6 0 7.619623 0.661809 -1.202084 32 1 0 -1.533292 -2.001973 1.055954 33 1 0 -0.304794 1.077923 1.097334 34 1 0 -1.724109 0.427694 1.949758 35 1 0 -0.155896 -2.177021 -1.669258 36 1 0 -1.812400 -2.713203 -1.318439 37 1 0 -0.436369 -3.529169 -0.554816 38 1 0 -1.006736 1.179336 -1.369366 39 1 0 -2.756414 0.018046 -2.534809 40 1 0 -5.984388 -1.255951 0.992384 41 1 0 -5.164699 -0.286471 -3.113110 42 1 0 -3.603707 2.118379 2.213970 43 1 0 3.097935 -1.312032 3.219589 44 1 0 -2.863465 4.390511 -1.197679 45 1 0 5.150329 -1.171928 2.196988 46 1 0 3.058056 0.092298 -1.333337 47 1 0 7.277073 -0.438559 1.211721 48 1 0 5.203457 0.821558 -2.340422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446702 0.000000 3 F 8.750549 4.676596 0.000000 4 O 4.602669 4.266602 6.291730 0.000000 5 N 5.071718 3.494955 6.085263 2.958624 0.000000 6 N 2.560235 5.325809 8.703995 3.095338 4.804572 7 N 5.961694 4.632885 6.401381 2.827423 1.353280 8 N 7.155689 4.695672 5.976087 4.775042 2.188404 9 N 9.349482 12.806875 15.743323 9.480738 11.042475 10 C 3.851527 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114939 6.370762 2.391699 3.829715 12 C 3.661863 2.936377 6.370516 2.406420 1.449229 13 C 5.012731 2.370349 4.133316 2.419268 2.855181 14 C 3.921933 4.130811 6.401505 2.819277 5.019023 15 C 1.745798 4.153516 7.836426 3.015943 4.309137 16 C 5.232022 1.352905 3.587928 3.733902 3.364037 17 C 6.248242 3.613997 3.610243 2.745408 3.619520 18 C 2.534929 6.244643 9.960144 4.363565 5.648347 19 C 6.539252 2.333515 2.343459 4.864052 4.391657 20 C 7.395920 4.108375 2.353634 4.133144 4.592312 21 C 5.938544 3.559354 5.814107 4.190498 1.340958 22 C 1.716103 6.003505 10.142787 5.112773 5.861620 23 C 7.494042 3.588090 1.340451 4.989246 4.891877 24 C 3.982462 7.618110 11.112574 5.147316 6.596177 25 C 7.097034 5.173930 6.301237 4.035602 2.088803 26 C 4.707763 8.720747 12.419819 6.529074 7.777765 27 C 4.968323 8.014573 11.034722 4.831130 6.596680 28 C 6.081623 9.987674 13.517784 7.443189 8.781487 29 C 6.286885 9.374885 12.251162 6.001840 7.750622 30 C 6.760763 10.282394 13.442381 7.217970 8.770376 31 C 8.192100 11.674814 14.702784 8.445779 10.007669 32 H 2.776648 2.370473 6.075148 3.303774 4.076694 33 H 3.337929 3.902274 7.420184 2.565763 2.075214 34 H 3.338713 2.313479 6.390842 3.351786 2.059529 35 H 4.386685 4.978508 6.951280 2.528425 5.199197 36 H 4.789369 3.945038 5.471985 3.109156 5.151973 37 H 3.829589 4.646930 7.094312 3.846515 5.928549 38 H 5.213281 4.582864 6.354687 0.972400 2.490743 39 H 6.454323 4.491387 4.493804 2.326747 3.856755 40 H 6.945966 2.570733 2.607769 5.835693 5.079375 41 H 8.348580 5.191265 2.597027 4.752314 5.400491 42 H 5.815975 3.132139 5.825127 4.845565 2.128366 43 H 2.453220 6.811760 11.101079 6.152357 6.676740 44 H 8.044324 6.176473 6.755971 4.637001 3.129602 45 H 4.442048 8.712707 12.664825 7.040966 8.071794 46 H 4.895418 7.379571 10.105407 3.875952 5.879286 47 H 6.783431 10.855031 14.514986 8.490540 9.718294 48 H 7.107694 9.837701 12.361179 6.141181 8.011458 6 7 8 9 10 6 N 0.000000 7 N 5.127512 0.000000 8 N 6.974589 2.255207 0.000000 9 N 7.611387 10.683673 12.751705 0.000000 10 C 3.200745 2.981468 4.423493 10.326552 0.000000 11 C 2.490471 4.472253 5.863570 10.043049 1.558557 12 C 3.542964 2.429482 3.603141 10.337788 1.548945 13 C 4.650409 3.361983 4.201693 11.773992 1.536019 14 C 3.033255 5.406526 6.925686 10.123523 2.553372 15 C 1.296797 4.929694 6.484667 8.868314 2.546306 16 C 5.508262 4.199757 4.379275 12.879343 2.574754 17 C 5.473650 3.651658 4.517669 12.162329 2.547829 18 C 1.379048 6.023130 7.795245 6.865111 4.408486 19 C 6.841122 5.095162 4.850948 14.178274 3.864487 20 C 6.813194 4.640987 4.975596 13.519014 3.842108 21 C 6.042144 2.199896 1.322903 12.284050 3.533337 22 C 2.313750 6.499837 7.978152 7.767717 4.790065 23 C 7.379491 5.254588 5.111327 14.444936 4.328791 24 C 2.457353 6.731578 8.659794 5.389628 5.511434 25 C 6.437515 1.321988 1.355175 11.788167 4.084862 26 C 3.735586 7.966092 9.809866 4.831765 6.814774 27 C 2.838817 6.452312 8.555165 4.833233 5.539412 28 C 4.872912 8.810329 10.734185 3.509115 7.906574 29 C 4.221542 7.463676 9.596519 3.510561 6.832798 30 C 5.068342 8.587462 10.637985 2.595271 7.915581 31 C 6.469702 9.717119 11.783340 1.159827 9.236668 32 H 3.327569 4.962342 5.977441 10.938610 2.141268 33 H 2.953633 2.718883 4.199691 9.349412 2.163696 34 H 3.978886 3.304609 3.917324 10.979138 2.197513 35 H 2.804706 5.331900 7.108633 9.339614 2.827952 36 H 4.066923 5.511170 6.830761 11.085370 2.770619 37 H 3.275109 6.411631 7.883358 10.192933 3.500308 38 H 3.765296 1.996139 4.086636 9.639117 1.934735 39 H 5.243139 3.552161 4.839655 11.457845 2.711172 40 H 7.577120 5.915348 5.373674 15.021295 4.726319 41 H 7.552834 5.227854 5.582026 13.926101 4.710897 42 H 6.366245 3.227668 2.152016 12.879504 3.923529 43 H 3.356132 7.347523 8.724737 7.732912 5.806322 44 H 7.160553 2.101074 2.149841 11.988140 4.924122 45 H 4.091038 8.424273 10.120914 5.633837 7.123534 46 H 2.468032 5.638092 7.807862 5.651741 4.735017 47 H 5.836211 9.791436 11.655573 3.490587 8.895307 48 H 4.853906 7.547505 9.735261 3.492850 7.144989 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078110 0.000000 15 C 1.507329 2.897082 3.869496 2.494696 0.000000 16 C 3.169944 3.087171 1.393689 3.847568 4.491770 17 C 3.562863 3.641472 1.394819 3.623486 4.909771 18 C 3.672238 4.402783 5.887661 4.292492 2.217508 19 C 4.449366 4.387758 2.448824 4.869613 5.830853 20 C 4.740698 4.801024 2.438337 4.686300 6.165439 21 C 4.828557 2.528758 3.455039 6.032547 5.410089 22 C 3.915560 4.544757 6.179275 4.770779 2.436449 23 C 5.074580 5.075570 2.792875 5.197091 6.527615 24 C 4.939419 5.511987 7.017438 5.350466 3.585204 25 C 5.612332 3.474294 4.081731 6.530765 6.170852 26 C 6.159588 6.691772 8.323209 6.587701 4.722710 27 C 5.221372 5.696044 7.002985 5.436110 4.123586 28 C 7.352498 7.803627 9.419786 7.672017 5.972102 29 C 6.582598 6.965248 8.270773 6.703725 5.508379 30 C 7.535454 7.923764 9.398117 7.723668 6.301570 31 C 8.916110 9.246828 10.699518 9.037518 7.718825 32 H 1.093567 2.823435 2.632581 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180641 2.622267 34 H 2.744913 1.089057 2.864842 4.224336 3.064518 35 H 2.166401 4.186604 3.544979 1.090471 2.752861 36 H 2.171145 4.246145 2.707709 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726524 38 H 3.223697 2.422518 2.716318 3.776986 3.753580 39 H 3.747118 3.882958 2.129605 3.621577 4.933986 40 H 5.163910 5.067191 3.424239 5.653255 6.474374 41 H 5.620680 5.709982 3.422457 5.386040 7.020783 42 H 4.985389 2.864713 3.750269 6.271223 5.563177 43 H 4.950675 5.415581 7.178693 5.814337 3.496194 44 H 6.468056 4.457379 4.879944 7.254389 7.021524 45 H 6.339451 6.911458 8.605121 6.862617 4.847036 46 H 4.575701 5.048192 6.140502 4.718293 3.721259 47 H 8.288942 8.730208 10.411786 8.629142 6.866647 48 H 7.048926 7.364357 8.505942 7.056876 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627968 6.794393 0.000000 19 C 1.383786 2.782825 7.989663 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503137 4.153024 6.830216 4.224695 4.786063 22 C 6.652387 7.277873 1.367467 8.007327 8.547402 23 C 2.365087 2.384347 8.633151 1.386047 1.385025 24 C 7.896800 7.766724 1.475716 9.250554 9.139630 25 C 4.675774 4.180470 7.306997 5.288286 4.842666 26 C 9.120814 9.131344 2.510309 10.486276 10.498651 27 C 8.067675 7.524263 2.483250 9.374601 8.902694 28 C 10.308931 10.119094 3.780646 11.667215 11.499406 29 C 9.385740 8.689206 3.762905 10.674530 10.056101 30 C 10.429297 9.923378 4.269876 11.754473 11.300956 31 C 11.776652 11.142504 5.705296 13.086859 12.509681 32 H 2.753433 3.844324 4.310442 3.981218 4.814153 33 H 4.137565 4.473236 3.609993 5.461309 5.725486 34 H 2.924513 4.163911 4.685063 4.205070 5.162253 35 H 4.573153 3.832826 4.106377 5.595518 4.991231 36 H 3.389142 2.998899 5.355536 4.175108 3.850424 37 H 4.567136 4.625702 4.322653 5.534443 5.580564 38 H 3.998043 2.878851 4.908506 5.047148 4.192689 39 H 3.350037 1.083006 6.583922 3.865787 2.146102 40 H 2.151686 3.865191 8.644958 1.082420 3.409506 41 H 3.838781 2.163384 8.899943 3.399324 1.083099 42 H 3.403212 4.637616 7.079740 4.051965 5.151366 43 H 7.569219 8.314965 2.211930 8.913811 9.571535 44 H 5.560409 4.719848 8.034845 6.055915 5.273246 45 H 9.259950 9.533222 2.740588 10.625851 10.873236 46 H 7.289241 6.552381 2.671270 8.554095 7.922542 47 H 11.249156 11.154623 4.655520 12.615055 12.532639 48 H 9.710408 8.759418 4.630188 10.945418 10.094108 21 22 23 24 25 21 C 0.000000 22 C 6.879727 0.000000 23 C 4.794257 8.841030 0.000000 24 C 7.831689 2.538568 9.780702 0.000000 25 C 2.090242 7.712183 5.337702 8.008308 0.000000 26 C 8.956346 3.033329 11.088180 1.400292 9.210074 27 C 7.899094 3.763338 9.717083 1.400087 7.713751 28 C 9.984879 4.413439 12.185818 2.421514 10.026718 29 C 9.045062 4.946593 10.946909 2.421522 8.666602 30 C 10.026018 5.209403 12.123476 2.794359 9.781399 31 C 11.257004 6.620916 13.394929 4.229802 10.860554 32 H 4.832045 4.222210 4.842538 5.693605 5.970141 33 H 3.240699 3.837329 6.111862 4.603678 3.883706 34 H 2.645462 4.506835 5.150957 5.941785 4.135717 35 H 6.340952 4.877891 5.741587 4.913146 6.511711 36 H 6.021093 5.792350 4.342325 6.410442 6.494738 37 H 6.910492 4.659007 5.957928 5.393335 7.551696 38 H 3.707476 5.653485 5.091710 5.580995 3.188966 39 H 4.605846 7.257930 3.369882 7.385674 4.197511 40 H 4.711242 8.512581 2.161110 9.970310 6.014901 41 H 5.593942 9.417496 2.143793 9.809655 5.321469 42 H 1.080347 6.925078 4.875348 8.200763 3.149627 43 H 7.618104 1.079845 9.810925 2.943215 8.516120 44 H 3.134324 8.550980 5.900634 8.600383 1.080344 45 H 9.173204 2.746519 11.342642 2.161853 9.651712 46 H 7.210084 4.023729 8.801608 2.145956 6.906223 47 H 10.885142 5.077513 13.182006 3.404453 10.989036 48 H 9.312407 5.884861 11.087672 3.404658 8.695707 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805044 6.145933 8.074117 7.524361 8.389760 33 H 5.744754 4.810705 6.817072 6.048007 6.948021 34 H 7.008042 6.345511 8.214028 7.654709 8.499828 35 H 6.208007 4.753260 7.158070 5.933562 7.041442 36 H 7.668583 6.415686 8.736026 7.653719 8.731082 37 H 6.494395 5.650598 7.607808 6.897225 7.785084 38 H 6.940089 5.166855 7.779497 6.241408 7.477359 39 H 8.778625 6.965432 9.658684 8.037776 9.330828 40 H 11.148109 10.201861 12.377762 11.529009 12.553620 41 H 11.191358 9.445581 12.119487 10.520480 11.815851 42 H 9.257220 8.434509 10.368268 9.638402 10.542341 43 H 2.931363 4.299552 4.260163 5.300615 5.284874 44 H 9.805624 8.155486 10.514859 8.989009 10.142720 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261771 3.316125 0.000000 34 H 9.863785 2.595877 1.778730 0.000000 35 H 8.290712 3.058536 4.274443 4.726638 0.000000 36 H 10.018349 2.494292 4.741464 4.533668 1.776111 37 H 9.103969 2.475914 4.896143 4.856741 1.774527 38 H 8.643488 4.034869 2.566635 3.477956 3.475485 39 H 10.481066 4.297683 4.508464 4.620044 3.511437 40 H 13.912678 4.513629 6.141317 4.679872 6.473332 41 H 12.961101 5.788882 6.573286 6.162818 5.544997 42 H 11.821766 4.754464 3.634866 2.541872 6.739238 43 H 6.625172 5.158061 4.668449 5.281214 5.936030 44 H 11.126471 6.907393 4.773586 5.187333 7.119396 45 H 4.584070 6.830939 6.002453 7.062422 6.641844 46 H 4.598855 5.583472 4.264783 5.810362 3.948688 47 H 2.674809 8.949360 7.732885 9.072837 8.159125 48 H 2.675666 8.055525 6.498055 8.157938 6.177751 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975368 4.812362 0.000000 39 H 3.135353 4.678217 2.401713 0.000000 40 H 4.986880 6.192081 6.023745 4.948128 0.000000 41 H 4.510851 6.278301 4.741085 2.495395 4.297308 42 H 6.247470 7.042231 4.523976 5.261198 4.306509 43 H 6.831426 5.626112 6.641818 8.315985 9.351587 44 H 7.182067 8.308153 3.713296 4.573602 6.813154 45 H 7.950683 6.658844 7.493782 9.290992 11.200003 46 H 5.620712 5.092359 4.207788 5.937770 9.433586 47 H 9.705372 8.495275 8.826159 10.719880 13.288438 48 H 7.922200 7.343354 6.295828 8.002686 11.857130 41 42 43 44 45 41 H 0.000000 42 H 6.049610 0.000000 43 H 10.460687 7.595458 0.000000 44 H 5.553262 4.165320 9.357860 0.000000 45 H 11.635333 9.351981 2.297317 10.328862 0.000000 46 H 8.421683 7.814568 4.764753 7.318295 4.294074 47 H 13.172888 11.222023 4.718017 11.487194 2.455936 48 H 10.455785 9.999518 6.316578 8.894859 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833375 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6009031773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5587642790 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1295 818. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.27D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000346 -0.000002806 -0.000001870 2 9 0.000000269 -0.000001884 -0.000000463 3 9 -0.000000267 0.000001571 0.000000163 4 8 -0.000000147 0.000001368 0.000000450 5 7 0.000000156 -0.000000739 0.000002526 6 7 0.000000027 -0.000000305 -0.000001256 7 7 -0.000000071 0.000000382 0.000003313 8 7 0.000000170 -0.000000520 0.000004572 9 7 -0.000000210 0.000001734 -0.000000174 10 6 -0.000000038 0.000000123 0.000000152 11 6 -0.000000001 -0.000000261 -0.000001431 12 6 0.000000188 -0.000001114 0.000001177 13 6 -0.000000125 0.000000493 0.000000096 14 6 -0.000000144 0.000000909 -0.000002554 15 6 0.000000207 -0.000001069 -0.000001553 16 6 0.000000127 -0.000000534 -0.000000097 17 6 -0.000000287 0.000001903 0.000000366 18 6 0.000000102 -0.000001206 -0.000001448 19 6 0.000000016 -0.000000202 -0.000000139 20 6 -0.000000323 0.000002312 0.000000389 21 6 0.000000262 -0.000001460 0.000003328 22 6 0.000000388 -0.000002648 -0.000001645 23 6 -0.000000136 0.000001200 0.000000138 24 6 0.000000061 -0.000000612 -0.000001155 25 6 -0.000000048 0.000000395 0.000004480 26 6 0.000000214 -0.000001398 -0.000001467 27 6 -0.000000134 0.000000774 -0.000000559 28 6 0.000000129 -0.000000802 -0.000001248 29 6 -0.000000174 0.000001387 -0.000000266 30 6 -0.000000050 0.000000608 -0.000000648 31 6 -0.000000265 0.000001122 -0.000000347 32 1 0.000000141 -0.000001139 -0.000001831 33 1 0.000000174 -0.000001221 0.000001316 34 1 0.000000317 -0.000002126 0.000000830 35 1 -0.000000272 0.000001777 -0.000002222 36 1 -0.000000219 0.000001418 -0.000002529 37 1 -0.000000119 0.000000581 -0.000003631 38 1 -0.000000205 0.000001473 0.000001526 39 1 -0.000000388 0.000002741 0.000000565 40 1 0.000000146 -0.000001034 -0.000000312 41 1 -0.000000491 0.000003396 0.000000601 42 1 0.000000357 -0.000002363 0.000002953 43 1 0.000000491 -0.000003509 -0.000001787 44 1 -0.000000132 0.000001297 0.000005282 45 1 0.000000335 -0.000002444 -0.000001988 46 1 -0.000000200 0.000001381 -0.000000265 47 1 0.000000183 -0.000001405 -0.000001519 48 1 -0.000000357 0.000002455 0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005282 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000037 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= -9.09D-12 DEPred=-6.11D-12 R= 1.49D+00 Trust test= 1.49D+00 RLast= 2.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-2.96851287D-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= 1.63056409D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 -0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 -0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 0.00000 0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 -0.00000 0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 -0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 -0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 -0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 0.00000 0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 -0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87472 0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A23 1.87827 -0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 -0.00000 0.00000 0.00000 0.00000 1.89912 A25 1.94837 0.00000 0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 0.00000 0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 -0.00000 0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 0.00000 0.00000 0.00000 0.00000 2.10632 A29 2.03128 0.00000 0.00000 0.00000 0.00000 2.03128 A30 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A31 1.92868 -0.00000 0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 -0.00000 0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18366 0.00000 0.00000 0.00000 0.00000 2.18366 A39 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13251 0.00000 0.00000 0.00000 0.00000 2.13251 A43 2.05890 -0.00000 0.00000 -0.00000 -0.00000 2.05890 A44 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A45 2.00355 0.00000 0.00000 0.00000 0.00000 2.00355 A46 2.07296 0.00000 0.00000 0.00000 0.00000 2.07296 A47 2.20659 -0.00000 0.00000 -0.00000 -0.00000 2.20659 A48 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 A49 2.11199 -0.00000 0.00000 -0.00000 -0.00000 2.11199 A50 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A51 2.06676 -0.00000 0.00000 -0.00000 -0.00000 2.06676 A52 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A53 2.09606 -0.00000 0.00000 -0.00000 -0.00000 2.09606 A54 1.92810 0.00000 0.00000 0.00000 0.00000 1.92810 A55 2.14125 0.00000 0.00000 0.00000 0.00000 2.14125 A56 2.21382 -0.00000 0.00000 -0.00000 -0.00000 2.21382 A57 1.92114 -0.00000 0.00000 -0.00000 -0.00000 1.92114 A58 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A59 2.25062 0.00000 0.00000 -0.00000 -0.00000 2.25062 A60 2.06846 -0.00000 0.00000 -0.00000 -0.00000 2.06846 A61 2.08445 0.00000 0.00000 0.00000 0.00000 2.08445 A62 2.13027 -0.00000 0.00000 -0.00000 -0.00000 2.13027 A63 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A64 2.08392 0.00000 0.00000 -0.00000 -0.00000 2.08392 A65 2.07764 -0.00000 0.00000 0.00000 0.00000 2.07764 A66 2.00330 0.00000 0.00000 0.00000 0.00000 2.00330 A67 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A68 2.15632 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10725 0.00000 0.00000 -0.00000 -0.00000 2.10725 A70 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A71 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A72 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A75 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A76 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A77 2.09460 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-1.02959 D11 1.05562 0.00000 0.00000 0.00000 0.00000 1.05563 D12 3.11982 0.00000 0.00000 0.00000 0.00000 3.11983 D13 1.97010 0.00000 0.00000 0.00001 0.00001 1.97010 D14 -2.22788 0.00000 0.00000 0.00001 0.00001 -2.22787 D15 -0.16368 0.00000 0.00000 0.00001 0.00001 -0.16367 D16 -0.01670 -0.00000 0.00000 -0.00000 -0.00000 -0.01670 D17 3.13073 0.00000 0.00000 -0.00000 -0.00000 3.13073 D18 -3.02822 -0.00000 0.00000 -0.00001 -0.00001 -3.02822 D19 0.11921 -0.00000 0.00000 -0.00001 -0.00001 0.11920 D20 -0.00615 -0.00000 0.00000 0.00000 0.00000 -0.00615 D21 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D22 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D23 -3.12652 0.00000 0.00000 0.00000 0.00000 -3.12652 D24 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D25 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D26 0.01477 0.00000 0.00000 0.00000 0.00000 0.01477 D27 -3.13295 -0.00000 0.00000 0.00000 0.00000 -3.13295 D28 -0.00840 -0.00000 0.00000 -0.00000 -0.00000 -0.00840 D29 3.13876 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0.00000 -0.00000 -0.00000 1.20625 D48 -3.06601 0.00000 0.00000 -0.00000 -0.00000 -3.06601 D49 0.07039 -0.00000 0.00000 -0.00000 -0.00000 0.07039 D50 1.15480 -0.00000 0.00000 -0.00000 -0.00000 1.15480 D51 -1.99198 -0.00000 0.00000 -0.00000 -0.00000 -1.99199 D52 -0.96379 0.00000 0.00000 -0.00000 -0.00000 -0.96380 D53 2.17261 -0.00000 0.00000 -0.00000 -0.00000 2.17260 D54 1.11837 -0.00000 0.00000 0.00000 0.00000 1.11837 D55 -0.98361 -0.00000 0.00000 0.00000 0.00000 -0.98361 D56 -3.07213 -0.00000 0.00000 0.00000 0.00000 -3.07212 D57 -1.07085 0.00000 0.00000 0.00000 0.00000 -1.07085 D58 3.11035 0.00000 0.00000 0.00000 0.00000 3.11036 D59 1.02184 0.00000 0.00000 0.00000 0.00000 1.02185 D60 -3.12354 0.00000 0.00000 0.00000 0.00000 -3.12354 D61 1.05766 0.00000 0.00000 0.00000 0.00000 1.05766 D62 -1.03085 0.00000 0.00000 0.00000 0.00000 -1.03085 D63 1.93033 -0.00000 0.00000 0.00000 0.00000 1.93033 D64 -1.21997 0.00000 0.00000 0.00001 0.00001 -1.21997 D65 -2.17244 0.00000 0.00000 0.00000 0.00000 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-0.00711 0.00000 0.00000 0.00000 0.00000 -0.00711 D85 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D86 -3.12311 0.00000 0.00000 0.00000 0.00000 -3.12310 D87 3.13051 -0.00000 0.00000 -0.00000 -0.00000 3.13050 D88 0.00399 -0.00000 0.00000 -0.00000 -0.00000 0.00399 D89 -2.92815 -0.00000 0.00000 0.00001 0.00001 -2.92814 D90 0.21514 0.00000 0.00000 0.00001 0.00001 0.21515 D91 0.22846 0.00000 0.00000 0.00001 0.00001 0.22847 D92 -2.91144 0.00000 0.00000 0.00001 0.00001 -2.91143 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D95 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D96 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D97 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D98 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D101 -3.13027 0.00000 0.00000 0.00000 0.00000 -3.13027 D102 0.02489 0.00000 0.00000 0.00000 0.00000 0.02490 D103 0.00963 0.00000 0.00000 0.00000 0.00000 0.00963 D104 -3.11839 -0.00000 0.00000 0.00000 0.00000 -3.11839 D105 3.13232 -0.00000 0.00000 -0.00000 -0.00000 3.13232 D106 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D107 -0.00762 -0.00000 0.00000 -0.00000 -0.00000 -0.00762 D108 3.13607 0.00000 0.00000 -0.00000 -0.00000 3.13607 D109 -0.00514 0.00000 0.00000 -0.00000 -0.00000 -0.00514 D110 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D111 3.12309 0.00000 0.00000 0.00000 0.00000 3.12309 D112 -0.01174 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D113 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D117 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.455044D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758882 -1.708886 2.595364 2 9 0 -3.549894 -0.981863 1.771366 3 9 0 -6.992982 -0.952881 -1.393259 4 8 0 -0.814895 0.231186 -1.270374 5 7 0 -2.111717 2.017690 0.699426 6 7 0 1.553704 -1.055954 0.250850 7 7 0 -1.843989 2.724636 -0.423034 8 7 0 -3.651447 3.571105 0.626987 9 7 0 8.626122 1.001748 -1.667475 10 6 0 -1.512630 -0.224622 -0.138031 11 6 0 -0.879758 -1.584683 0.284823 12 6 0 -1.359970 0.815564 0.999483 13 6 0 -2.998399 -0.432620 -0.467549 14 6 0 -0.817426 -2.562701 -0.892875 15 6 0 0.487346 -1.413748 0.896255 16 6 0 -3.943221 -0.796310 0.490267 17 6 0 -3.470657 -0.255251 -1.767946 18 6 0 2.655981 -0.987370 1.076715 19 6 0 -5.286858 -0.977072 0.213089 20 6 0 -4.810294 -0.426552 -2.099263 21 6 0 -3.195472 2.528527 1.301664 22 6 0 2.413455 -1.305276 2.384417 23 6 0 -5.696585 -0.784495 -1.096936 24 6 0 3.950453 -0.574594 0.500786 25 6 0 -2.794208 3.643726 -0.420087 26 6 0 5.148900 -0.723965 1.209468 27 6 0 3.985162 -0.018182 -0.783522 28 6 0 6.353256 -0.318254 0.657512 29 6 0 5.184379 0.389005 -1.346557 30 6 0 6.374167 0.241668 -0.625168 31 6 0 7.619614 0.661834 -1.202073 32 1 0 -1.533296 -2.001981 1.055951 33 1 0 -0.304785 1.077911 1.097323 34 1 0 -1.724101 0.427690 1.949751 35 1 0 -0.155897 -2.177039 -1.669259 36 1 0 -1.812404 -2.713214 -1.318442 37 1 0 -0.436377 -3.529183 -0.554815 38 1 0 -1.006734 1.179320 -1.369378 39 1 0 -2.756421 0.018039 -2.534810 40 1 0 -5.984387 -1.255938 0.992395 41 1 0 -5.164710 -0.286464 -3.113102 42 1 0 -3.603681 2.118393 2.213971 43 1 0 3.097929 -1.312034 3.219589 44 1 0 -2.863445 4.390507 -1.197692 45 1 0 5.150326 -1.171939 2.196985 46 1 0 3.058048 0.092309 -1.333330 47 1 0 7.277068 -0.438556 1.211722 48 1 0 5.203448 0.821583 -2.340410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446694 0.000000 3 F 8.750546 4.676596 0.000000 4 O 4.602671 4.266601 6.291731 0.000000 5 N 5.071715 3.494957 6.085259 2.958624 0.000000 6 N 2.560235 5.325802 8.703997 3.095337 4.804563 7 N 5.961693 4.632886 6.401375 2.827421 1.353280 8 N 7.155684 4.695682 5.976094 4.775046 2.188404 9 N 9.349481 12.806862 15.743322 9.480731 11.042443 10 C 3.851526 2.893035 5.669235 1.405986 2.467428 11 C 2.835342 3.114937 6.370765 2.391699 3.829715 12 C 3.661860 2.936377 6.370513 2.406420 1.449229 13 C 5.012729 2.370349 4.133316 2.419268 2.855181 14 C 3.921933 4.130812 6.401515 2.819276 5.019023 15 C 1.745798 4.153511 7.836427 3.015944 4.309134 16 C 5.232017 1.352905 3.587928 3.733902 3.364038 17 C 6.248242 3.613997 3.610243 2.745409 3.619518 18 C 2.534929 6.244634 9.960144 4.363564 5.648334 19 C 6.539247 2.333515 2.343459 4.864052 4.391656 20 C 7.395919 4.108375 2.353634 4.133145 4.592308 21 C 5.938539 3.559364 5.814112 4.190501 1.340958 22 C 1.716104 6.003495 10.142784 5.112773 5.861610 23 C 7.494039 3.588090 1.340451 4.989247 4.891874 24 C 3.982462 7.618100 11.112573 5.147313 6.596158 25 C 7.097031 5.173935 6.301235 4.035604 2.088803 26 C 4.707764 8.720738 12.419819 6.529072 7.777749 27 C 4.968323 8.014562 11.034722 4.831124 6.596654 28 C 6.081624 9.987663 13.517784 7.443186 8.781467 29 C 6.286884 9.374873 12.251162 6.001833 7.750592 30 C 6.760762 10.282382 13.442380 7.217964 8.770350 31 C 8.192099 11.674801 14.702783 8.445772 10.007640 32 H 2.776648 2.370470 6.075148 3.303774 4.076695 33 H 3.337926 3.902273 7.420182 2.565763 2.075214 34 H 3.338709 2.313478 6.390837 3.351786 2.059529 35 H 4.386684 4.978510 6.951293 2.528425 5.199197 36 H 4.789369 3.945042 5.471998 3.109152 5.151974 37 H 3.829588 4.646929 7.094322 3.846515 5.928549 38 H 5.213282 4.582864 6.354685 0.972400 2.490743 39 H 6.454325 4.491387 4.493804 2.326748 3.856752 40 H 6.945959 2.570733 2.607769 5.835693 5.079375 41 H 8.348581 5.191265 2.597027 4.752315 5.400487 42 H 5.815967 3.132152 5.825136 4.845569 2.128366 43 H 2.453221 6.811748 11.101075 6.152356 6.676728 44 H 8.044322 6.176477 6.755969 4.637002 3.129602 45 H 4.442049 8.712698 12.664824 7.040966 8.071783 46 H 4.895417 7.379559 10.105406 3.875944 5.879257 47 H 6.783432 10.855021 14.514985 8.490537 9.718275 48 H 7.107693 9.837688 12.361179 6.141173 8.011424 6 7 8 9 10 6 N 0.000000 7 N 5.127504 0.000000 8 N 6.974579 2.255207 0.000000 9 N 7.611387 10.683643 12.751662 0.000000 10 C 3.200742 2.981467 4.423497 10.326543 0.000000 11 C 2.490471 4.472252 5.863573 10.043050 1.558557 12 C 3.542955 2.429482 3.603141 10.337765 1.548945 13 C 4.650407 3.361980 4.201702 11.773986 1.536020 14 C 3.033257 5.406525 6.925693 10.123532 2.553373 15 C 1.296797 4.929692 6.484664 8.868314 2.546306 16 C 5.508259 4.199756 4.379285 12.879334 2.574753 17 C 5.473652 3.651652 4.517675 12.162328 2.547829 18 C 1.379048 6.023119 7.795229 6.865111 4.408482 19 C 6.841121 5.095158 4.850958 14.178267 3.864487 20 C 6.813196 4.640980 4.975603 13.519015 3.842108 21 C 6.042134 2.199896 1.322903 12.284011 3.533341 22 C 2.313750 6.499830 7.978138 7.767717 4.790062 23 C 7.379492 5.254582 5.111335 14.444934 4.328791 24 C 2.457353 6.731562 8.659771 5.389628 5.511429 25 C 6.437507 1.321988 1.355175 11.788128 4.084864 26 C 3.735586 7.966079 9.809844 4.831765 6.814770 27 C 2.838817 6.452287 8.555134 4.833233 5.539404 28 C 4.872912 8.810311 10.734157 3.509115 7.906568 29 C 4.221542 7.463647 9.596482 3.510561 6.832789 30 C 5.068342 8.587437 10.637950 2.595271 7.915573 31 C 6.469702 9.717090 11.783300 1.159827 9.236659 32 H 3.327570 4.962342 5.977446 10.938611 2.141267 33 H 2.953621 2.718885 4.199689 9.349385 2.163696 34 H 3.978878 3.304609 3.917324 10.979116 2.197512 35 H 2.804708 5.331899 7.108640 9.339623 2.827953 36 H 4.066924 5.511167 6.830771 11.085378 2.770619 37 H 3.275115 6.411629 7.883364 10.192950 3.500308 38 H 3.765294 1.996137 4.086638 9.639104 1.934735 39 H 5.243142 3.552154 4.839660 11.457846 2.711172 40 H 7.577117 5.915345 5.373684 15.021287 4.726319 41 H 7.552839 5.227846 5.582030 13.926104 4.710898 42 H 6.366234 3.227668 2.152016 12.879464 3.923534 43 H 3.356132 7.347514 8.724718 7.732910 5.806318 44 H 7.160546 2.101074 2.149842 11.988100 4.924123 45 H 4.091037 8.424265 10.120898 5.633837 7.123531 46 H 2.468033 5.638063 7.807829 5.651741 4.735007 47 H 5.836210 9.791420 11.655546 3.490587 8.895302 48 H 4.853906 7.547471 9.735219 3.492850 7.144979 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909993 3.078114 0.000000 15 C 1.507329 2.897079 3.869495 2.494696 0.000000 16 C 3.169944 3.087171 1.393689 3.847572 4.491768 17 C 3.562865 3.641471 1.394819 3.623493 4.909773 18 C 3.672237 4.402772 5.887658 4.292495 2.217508 19 C 4.449367 4.387756 2.448824 4.869619 5.830852 20 C 4.740701 4.801022 2.438337 4.686309 6.165442 21 C 4.828560 2.528758 3.455046 6.032553 5.410086 22 C 3.915560 4.544748 6.179272 4.770781 2.436449 23 C 5.074582 5.075568 2.792874 5.197100 6.527616 24 C 4.939419 5.511972 7.017434 5.350470 3.585203 25 C 5.612333 3.474294 4.081734 6.530768 6.170851 26 C 6.159588 6.691759 8.323206 6.587704 4.722710 27 C 5.221372 5.696023 7.002980 5.436119 4.123586 28 C 7.352498 7.803611 9.419782 7.672022 5.972101 29 C 6.582598 6.965225 8.270767 6.703735 5.508379 30 C 7.535454 7.923744 9.398112 7.723675 6.301570 31 C 8.916110 9.246806 10.699513 9.037526 7.718825 32 H 1.093566 2.823436 2.632579 2.150535 2.110572 33 H 2.842562 1.091703 3.462093 4.180639 2.622262 34 H 2.744913 1.089057 2.864840 4.224336 3.064514 35 H 2.166401 4.186603 3.544985 1.090471 2.752860 36 H 2.171144 4.246145 2.707713 1.092585 3.447078 37 H 2.163945 4.705921 4.019985 1.092507 2.726524 38 H 3.223697 2.422519 2.716317 3.776985 3.753581 39 H 3.747121 3.882957 2.129605 3.621584 4.933989 40 H 5.163911 5.067189 3.424239 5.653261 6.474371 41 H 5.620683 5.709979 3.422457 5.386050 7.020787 42 H 4.985393 2.864713 3.750278 6.271232 5.563173 43 H 4.950675 5.415571 7.178689 5.814339 3.496194 44 H 6.468057 4.457379 4.879946 7.254392 7.021523 45 H 6.339450 6.911450 8.605118 6.862617 4.847035 46 H 4.575701 5.048169 6.140496 4.718303 3.721259 47 H 8.288942 8.730194 10.411783 8.629146 6.866647 48 H 7.048926 7.364332 8.505935 7.056888 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627963 6.794394 0.000000 19 C 1.383786 2.782825 7.989659 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503146 4.153029 6.830200 4.224703 4.786067 22 C 6.652381 7.277873 1.367467 8.007321 8.547402 23 C 2.365087 2.384347 8.633150 1.386048 1.385025 24 C 7.896794 7.766724 1.475716 9.250550 9.139631 25 C 4.675778 4.180470 7.306985 5.288288 4.842664 26 C 9.120809 9.131345 2.510309 10.486271 10.498652 27 C 8.067668 7.524262 2.483249 9.374596 8.902695 28 C 10.308925 10.119094 3.780646 11.667210 11.499407 29 C 9.385732 8.689205 3.762904 10.674524 10.056102 30 C 10.429289 9.923378 4.269876 11.754467 11.300957 31 C 11.776644 11.142503 5.705296 13.086853 12.509682 32 H 2.753431 3.844324 4.310442 3.981216 4.814153 33 H 4.137564 4.473235 3.609978 5.461307 5.725485 34 H 2.924511 4.163909 4.685051 4.205067 5.162250 35 H 4.573159 3.832837 4.106379 5.595526 4.991243 36 H 3.389148 2.998906 5.355538 4.175117 3.850434 37 H 4.567138 4.625708 4.322659 5.534448 5.580572 38 H 3.998043 2.878848 4.908503 5.047147 4.192687 39 H 3.350037 1.083006 6.583924 3.865787 2.146103 40 H 2.151686 3.865191 8.644953 1.082420 3.409506 41 H 3.838781 2.163384 8.899946 3.399324 1.083099 42 H 3.403225 4.637623 7.079723 4.051977 5.151374 43 H 7.569212 8.314964 2.211930 8.913804 9.571533 44 H 5.560412 4.719848 8.034833 6.055917 5.273244 45 H 9.259945 9.533223 2.740588 10.625847 10.873237 46 H 7.289233 6.552380 2.671270 8.554090 7.922542 47 H 11.249150 11.154623 4.655520 12.615050 12.532640 48 H 9.710400 8.759417 4.630188 10.945412 10.094108 21 22 23 24 25 21 C 0.000000 22 C 6.879713 0.000000 23 C 4.794263 8.841027 0.000000 24 C 7.831667 2.538568 9.780701 0.000000 25 C 2.090241 7.712173 5.337702 8.008288 0.000000 26 C 8.956324 3.033330 11.088179 1.400292 9.210057 27 C 7.899065 3.763337 9.717082 1.400087 7.713722 28 C 9.984853 4.413439 12.185816 2.421515 10.026694 29 C 9.045028 4.946592 10.946908 2.421522 8.666568 30 C 10.025985 5.209402 12.123474 2.794359 9.781368 31 C 11.256968 6.620916 13.394927 4.229802 10.860519 32 H 4.832050 4.222210 4.842538 5.693606 5.970142 33 H 3.240697 3.837318 6.111860 4.603659 3.883706 34 H 2.645461 4.506825 5.150953 5.941770 4.135717 35 H 6.340957 4.877892 5.741598 4.913150 6.511714 36 H 6.021102 5.792351 4.342336 6.410446 6.494742 37 H 6.910497 4.659011 5.957936 5.393345 7.551698 38 H 3.707478 5.653484 5.091708 5.580988 3.188967 39 H 4.605849 7.257931 3.369882 7.385676 4.197510 40 H 4.711250 8.512573 2.161110 9.970304 6.014904 41 H 5.593945 9.417498 2.143793 9.809658 5.321466 42 H 1.080347 6.925061 4.875358 8.200739 3.149627 43 H 7.618086 1.079845 9.810920 2.943214 8.516107 44 H 3.134324 8.550971 5.900633 8.600364 1.080344 45 H 9.173188 2.746520 11.342641 2.161853 9.651700 46 H 7.210053 4.023728 8.801606 2.145956 6.906191 47 H 10.885116 5.077514 13.182004 3.404453 10.989014 48 H 9.312368 5.884860 11.087670 3.404658 8.695667 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805045 6.145933 8.074118 7.524361 8.389761 33 H 5.744738 4.810679 6.817053 6.047979 6.947997 34 H 7.008029 6.345491 8.214013 7.654687 8.499809 35 H 6.208009 4.753269 7.158073 5.933571 7.041449 36 H 7.668585 6.415693 8.736030 7.653727 8.731088 37 H 6.494402 5.650614 7.607819 6.897242 7.785099 38 H 6.940085 5.166843 7.779490 6.241394 7.477349 39 H 8.778627 6.965433 9.658686 8.037777 9.330829 40 H 11.148103 10.201854 12.377756 11.529002 12.553613 41 H 11.191361 9.445585 12.119491 10.520484 11.815854 42 H 9.257197 8.434480 10.368240 9.638368 10.542307 43 H 2.931364 4.299550 4.260163 5.300613 5.284873 44 H 9.805607 8.155458 10.514836 8.988974 10.142688 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261745 3.316125 0.000000 34 H 9.863763 2.595878 1.778730 0.000000 35 H 8.290720 3.058536 4.274440 4.726638 0.000000 36 H 10.018356 2.494293 4.741462 4.533669 1.776111 37 H 9.103986 2.475913 4.896140 4.856740 1.774528 38 H 8.643476 4.034869 2.566638 3.477956 3.475485 39 H 10.481067 4.297684 4.508463 4.620042 3.511448 40 H 13.912670 4.513628 6.141315 4.679869 6.473340 41 H 12.961105 5.788883 6.573284 6.162814 5.545012 42 H 11.821729 4.754470 3.634862 2.541872 6.739245 43 H 6.625171 5.158062 4.668438 5.281202 5.936030 44 H 11.126435 6.907395 4.773586 5.187333 7.119399 45 H 4.584070 6.830939 6.002442 7.062413 6.641843 46 H 4.598855 5.583472 4.264754 5.810340 3.948701 47 H 2.674809 8.949361 7.732868 9.072822 8.159127 48 H 2.675666 8.055526 6.498025 8.157914 6.177764 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975365 4.812362 0.000000 39 H 3.135357 4.678223 2.401710 0.000000 40 H 4.986889 6.192086 6.023744 4.948128 0.000000 41 H 4.510862 6.278311 4.741082 2.495396 4.297308 42 H 6.247483 7.042237 4.523978 5.261204 4.306521 43 H 6.831428 5.626117 6.641816 8.315986 9.351578 44 H 7.182069 8.308155 3.713296 4.573599 6.813156 45 H 7.950683 6.658847 7.493781 9.290994 11.199997 46 H 5.620720 5.092377 4.207773 5.937771 9.433579 47 H 9.705375 8.495284 8.826153 10.719883 13.288432 48 H 7.922209 7.343374 6.295812 8.002686 11.857122 41 42 43 44 45 41 H 0.000000 42 H 6.049616 0.000000 43 H 10.460687 7.595437 0.000000 44 H 5.553257 4.165320 9.357848 0.000000 45 H 11.635336 9.351962 2.297320 10.328851 0.000000 46 H 8.421687 7.814537 4.764750 7.318264 4.294074 47 H 13.172891 11.221995 4.718018 11.487172 2.455936 48 H 10.455789 9.999481 6.316575 8.894818 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833373 0.0627953 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6015105974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5593717059 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1295 818. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3611 233. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000438 -0.000002892 -0.000001871 2 9 0.000000256 -0.000001927 -0.000000341 3 9 -0.000000207 0.000001495 0.000000142 4 8 -0.000000260 0.000001331 0.000000474 5 7 0.000000070 -0.000000742 0.000002722 6 7 0.000000015 -0.000000322 -0.000001260 7 7 0.000000068 0.000000554 0.000003399 8 7 0.000000031 -0.000000902 0.000004372 9 7 -0.000000364 0.000001561 -0.000000143 10 6 0.000000008 0.000000160 0.000000069 11 6 0.000000079 -0.000000369 -0.000001510 12 6 0.000000146 -0.000001052 0.000001179 13 6 -0.000000034 0.000000517 0.000000105 14 6 -0.000000187 0.000000971 -0.000002528 15 6 0.000000058 -0.000000862 -0.000001451 16 6 0.000000052 -0.000000486 -0.000000197 17 6 -0.000000268 0.000001952 0.000000351 18 6 0.000000239 -0.000001209 -0.000001306 19 6 -0.000000001 -0.000000218 -0.000000160 20 6 -0.000000335 0.000002253 0.000000389 21 6 0.000000248 -0.000001378 0.000003320 22 6 0.000000360 -0.000002604 -0.000001747 23 6 -0.000000146 0.000001240 0.000000201 24 6 0.000000112 -0.000000610 -0.000001107 25 6 0.000000035 0.000000575 0.000004495 26 6 0.000000125 -0.000001329 -0.000001527 27 6 -0.000000110 0.000000764 -0.000000504 28 6 0.000000027 -0.000000862 -0.000001115 29 6 -0.000000321 0.000001342 -0.000000365 30 6 -0.000000218 0.000000517 -0.000000597 31 6 0.000000188 0.000001393 -0.000000513 32 1 0.000000161 -0.000001169 -0.000001804 33 1 0.000000199 -0.000001186 0.000001300 34 1 0.000000312 -0.000002083 0.000000823 35 1 -0.000000289 0.000001779 -0.000002226 36 1 -0.000000250 0.000001405 -0.000002570 37 1 -0.000000114 0.000000571 -0.000003654 38 1 -0.000000169 0.000001448 0.000001542 39 1 -0.000000391 0.000002750 0.000000542 40 1 0.000000159 -0.000001049 -0.000000331 41 1 -0.000000478 0.000003372 0.000000594 42 1 0.000000366 -0.000002396 0.000002932 43 1 0.000000497 -0.000003569 -0.000001815 44 1 -0.000000143 0.000001296 0.000005284 45 1 0.000000342 -0.000002436 -0.000001936 46 1 -0.000000196 0.000001383 -0.000000299 47 1 0.000000221 -0.000001409 -0.000001498 48 1 -0.000000331 0.000002433 0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005284 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000088 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= -7.73D-12 DEPred=-5.46D-12 R= 1.42D+00 Trust test= 1.42D+00 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.82813734D-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= 1.63056411D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 0.00000 0.00000 0.00000 2.53309 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 -0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 -0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 -0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 -0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 0.00000 0.00000 1.87569 A3 2.09721 0.00000 0.00000 -0.00000 -0.00000 2.09720 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 -0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 -0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 0.00000 0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 0.00000 0.00000 0.00000 0.00000 1.95993 A17 1.85630 -0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 0.00000 0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 0.00000 0.00000 -0.00000 -0.00000 1.87471 A21 1.93250 -0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 0.00000 0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A25 1.94837 -0.00000 0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 -0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18366 -0.00000 0.00000 0.00000 0.00000 2.18366 A39 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A40 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13251 -0.00000 0.00000 -0.00000 -0.00000 2.13251 A43 2.05890 0.00000 0.00000 0.00000 0.00000 2.05890 A44 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A45 2.00355 -0.00000 0.00000 -0.00000 -0.00000 2.00355 A46 2.07296 -0.00000 0.00000 -0.00000 -0.00000 2.07296 A47 2.20659 0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 A49 2.11199 -0.00000 0.00000 -0.00000 -0.00000 2.11199 A50 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A51 2.06676 0.00000 0.00000 0.00000 0.00000 2.06676 A52 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A53 2.09606 -0.00000 0.00000 -0.00000 -0.00000 2.09606 A54 1.92810 -0.00000 0.00000 -0.00000 -0.00000 1.92810 A55 2.14125 -0.00000 0.00000 0.00000 0.00000 2.14125 A56 2.21382 0.00000 0.00000 -0.00000 -0.00000 2.21382 A57 1.92114 0.00000 0.00000 0.00000 0.00000 1.92114 A58 2.11133 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 2.09460 A78 2.08907 -0.00000 0.00000 0.00000 0.00000 2.08907 A79 2.10003 0.00000 0.00000 -0.00000 -0.00000 2.10003 A80 2.09408 0.00000 0.00000 -0.00000 -0.00000 2.09408 A81 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A82 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A83 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.14068 -0.00000 0.00000 -0.00001 -0.00001 3.14067 D3 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D4 3.12241 0.00000 0.00000 0.00001 0.00001 3.12242 D5 -2.83878 -0.00000 0.00000 0.00001 0.00001 -2.83877 D6 -0.75326 0.00000 0.00000 0.00001 0.00001 -0.75325 D7 1.36095 0.00000 0.00000 0.00001 0.00001 1.36096 D8 3.03683 -0.00000 0.00000 -0.00000 -0.00000 3.03683 D9 0.01047 -0.00000 0.00000 0.00000 0.00000 0.01047 D10 -1.02959 -0.00000 0.00000 -0.00001 -0.00001 -1.02960 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0.00000 -0.00001 -0.00001 -3.13027 D102 0.02490 -0.00000 0.00000 -0.00001 -0.00001 0.02489 D103 0.00963 -0.00000 0.00000 -0.00000 -0.00000 0.00963 D104 -3.11839 0.00000 0.00000 -0.00000 -0.00000 -3.11839 D105 3.13232 0.00000 0.00000 0.00001 0.00001 3.13232 D106 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D107 -0.00762 0.00000 0.00000 0.00000 0.00000 -0.00762 D108 3.13607 -0.00000 0.00000 0.00000 0.00000 3.13607 D109 -0.00514 -0.00000 0.00000 0.00000 0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D111 3.12309 -0.00000 0.00000 0.00000 0.00000 3.12309 D112 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01174 D113 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D116 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D117 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.771286D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758891 -1.708860 2.595371 2 9 0 -3.549907 -0.981893 1.771356 3 9 0 -6.992965 -0.952923 -1.393302 4 8 0 -0.814896 0.231225 -1.270347 5 7 0 -2.111752 2.017700 0.699454 6 7 0 1.553710 -1.055930 0.250856 7 7 0 -1.844007 2.724663 -0.422991 8 7 0 -3.651505 3.571091 0.626996 9 7 0 8.626147 1.001661 -1.667518 10 6 0 -1.512635 -0.224600 -0.138014 11 6 0 -0.879751 -1.584659 0.284832 12 6 0 -1.359998 0.815578 0.999510 13 6 0 -2.998399 -0.432613 -0.467547 14 6 0 -0.817415 -2.562668 -0.892872 15 6 0 0.487353 -1.413718 0.896263 16 6 0 -3.943224 -0.796328 0.490255 17 6 0 -3.470648 -0.255232 -1.767946 18 6 0 2.655991 -0.987351 1.076718 19 6 0 -5.286856 -0.977107 0.213063 20 6 0 -4.810279 -0.426549 -2.099278 21 6 0 -3.195529 2.528512 1.301671 22 6 0 2.413465 -1.305256 2.384420 23 6 0 -5.696573 -0.784519 -1.096964 24 6 0 3.950465 -0.574591 0.500782 25 6 0 -2.794239 3.643740 -0.420056 26 6 0 5.148908 -0.723937 1.209475 27 6 0 3.985181 -0.018224 -0.783545 28 6 0 6.353267 -0.318248 0.657510 29 6 0 5.184401 0.388941 -1.346588 30 6 0 6.374185 0.241628 -0.625189 31 6 0 7.619637 0.661769 -1.202105 32 1 0 -1.533284 -2.001967 1.055959 33 1 0 -0.304816 1.077935 1.097364 34 1 0 -1.724135 0.427693 1.949770 35 1 0 -0.155894 -2.176995 -1.669257 36 1 0 -1.812393 -2.713189 -1.318436 37 1 0 -0.436354 -3.529149 -0.554821 38 1 0 -1.006733 1.179361 -1.369339 39 1 0 -2.756409 0.018079 -2.534800 40 1 0 -5.984388 -1.255995 0.992359 41 1 0 -5.164688 -0.286454 -3.113118 42 1 0 -3.603754 2.118362 2.213964 43 1 0 3.097942 -1.312023 3.219590 44 1 0 -2.863470 4.390529 -1.197652 45 1 0 5.150330 -1.171874 2.197009 46 1 0 3.058070 0.092249 -1.333362 47 1 0 7.277076 -0.438531 1.211730 48 1 0 5.203475 0.821484 -2.340457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446710 0.000000 3 F 8.750556 4.676596 0.000000 4 O 4.602664 4.266603 6.291730 0.000000 5 N 5.071720 3.494970 6.085267 2.958622 0.000000 6 N 2.560235 5.325815 8.703995 3.095339 4.804587 7 N 5.961687 4.632905 6.401399 2.827423 1.353280 8 N 7.155695 4.695694 5.976091 4.775035 2.188404 9 N 9.349484 12.806898 15.743325 9.480750 11.042526 10 C 3.851526 2.893037 5.669235 1.405986 2.467428 11 C 2.835342 3.114934 6.370762 2.391699 3.829716 12 C 3.661864 2.936384 6.370516 2.406420 1.449229 13 C 5.012734 2.370349 4.133316 2.419268 2.855182 14 C 3.921935 4.130796 6.401494 2.819279 5.019022 15 C 1.745798 4.153520 7.836428 3.015939 4.309142 16 C 5.232028 1.352905 3.587929 3.733902 3.364046 17 C 6.248245 3.613997 3.610243 2.745408 3.619514 18 C 2.534929 6.244655 9.960147 4.363565 5.648365 19 C 6.539260 2.333515 2.343459 4.864052 4.391666 20 C 7.395924 4.108375 2.353634 4.133144 4.592308 21 C 5.938554 3.559372 5.814103 4.190492 1.340958 22 C 1.716104 6.003518 10.142794 5.112770 5.861633 23 C 7.494048 3.588090 1.340451 4.989246 4.891880 24 C 3.982463 7.618125 11.112576 5.147320 6.596205 25 C 7.097032 5.173953 6.301256 4.035599 2.088803 26 C 4.707763 8.720759 12.419822 6.529075 7.777782 27 C 4.968326 8.014594 11.034725 4.831142 6.596731 28 C 6.081623 9.987689 13.517787 7.443192 8.781512 29 C 6.286887 9.374908 12.251165 6.001854 7.750677 30 C 6.760764 10.282414 13.442383 7.217979 8.770419 31 C 8.192102 11.674836 14.702786 8.445790 10.007717 32 H 2.776648 2.370466 6.075153 3.303775 4.076695 33 H 3.337922 3.902278 7.420185 2.565766 2.075213 34 H 3.338724 2.313483 6.390837 3.351787 2.059529 35 H 4.386688 4.978495 6.951263 2.528426 5.199196 36 H 4.789370 3.945017 5.471971 3.109162 5.151971 37 H 3.829592 4.646916 7.094304 3.846516 5.928549 38 H 5.213269 4.582872 6.354698 0.972400 2.490739 39 H 6.454325 4.491388 4.493804 2.326746 3.856743 40 H 6.945974 2.570732 2.607769 5.835693 5.079388 41 H 8.348585 5.191265 2.597027 4.752313 5.400485 42 H 5.815993 3.132153 5.825111 4.845559 2.128367 43 H 2.453220 6.811774 11.101088 6.152354 6.676755 44 H 8.044319 6.176497 6.755997 4.636998 3.129602 45 H 4.442046 8.712715 12.664829 7.040963 8.071796 46 H 4.895422 7.379595 10.105409 3.875971 5.879351 47 H 6.783430 10.855044 14.514988 8.490541 9.718312 48 H 7.107697 9.837727 12.361181 6.141199 8.011526 6 7 8 9 10 6 N 0.000000 7 N 5.127518 0.000000 8 N 6.974601 2.255207 0.000000 9 N 7.611386 10.683713 12.751765 0.000000 10 C 3.200751 2.981472 4.423491 10.326568 0.000000 11 C 2.490471 4.472255 5.863569 10.043049 1.558557 12 C 3.542982 2.429481 3.603140 10.337831 1.548944 13 C 4.650412 3.361993 4.201691 11.774003 1.536020 14 C 3.033251 5.406529 6.925681 10.123507 2.553372 15 C 1.296796 4.929692 6.484671 8.868315 2.546307 16 C 5.508266 4.199775 4.379286 12.879357 2.574754 17 C 5.473651 3.651663 4.517655 12.162332 2.547829 18 C 1.379048 6.023136 7.795264 6.865112 4.408492 19 C 6.841125 5.095182 4.850961 14.178285 3.864488 20 C 6.813193 4.640996 4.975585 13.519014 3.842108 21 C 6.042161 2.199897 1.322903 12.284111 3.533334 22 C 2.313749 6.499837 7.978168 7.767720 4.790068 23 C 7.379492 5.254604 5.111329 14.444940 4.328791 24 C 2.457353 6.731593 8.659824 5.389629 5.511444 25 C 6.437522 1.321987 1.355175 11.788214 4.084863 26 C 3.735588 7.966095 9.809884 4.831766 6.814780 27 C 2.838814 6.452353 8.555219 4.833233 5.539429 28 C 4.872913 8.810340 10.734214 3.509117 7.906582 29 C 4.221540 7.463723 9.596580 3.510561 6.832816 30 C 5.068342 8.587494 10.638033 2.595271 7.915595 31 C 6.469703 9.717156 11.783395 1.159827 9.236684 32 H 3.327568 4.962346 5.977444 10.938608 2.141268 33 H 2.953654 2.718879 4.199690 9.349465 2.163696 34 H 3.978909 3.304608 3.917325 10.979188 2.197512 35 H 2.804704 5.331901 7.108626 9.339598 2.827950 36 H 4.066920 5.511176 6.830755 11.085355 2.770619 37 H 3.275101 6.411633 7.883355 10.192903 3.500308 38 H 3.765293 1.996137 4.086629 9.639133 1.934736 39 H 5.243139 3.552157 4.839633 11.457844 2.711172 40 H 7.577122 5.915370 5.373694 15.021308 4.726319 41 H 7.552833 5.227861 5.582008 13.926095 4.710897 42 H 6.366267 3.227668 2.152016 12.879573 3.923525 43 H 3.356131 7.347524 8.724757 7.732917 5.806326 44 H 7.160557 2.101074 2.149841 11.988182 4.924124 45 H 4.091042 8.424260 10.120916 5.633838 7.123536 46 H 2.468028 5.638151 7.807928 5.651740 4.735040 47 H 5.836212 9.791439 11.655594 3.490589 8.895313 48 H 4.853903 7.547568 9.735337 3.492849 7.145011 11 12 13 14 15 11 C 0.000000 12 C 2.550008 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909994 3.078105 0.000000 15 C 1.507329 2.897089 3.869497 2.494697 0.000000 16 C 3.169941 3.087174 1.393689 3.847555 4.491773 17 C 3.562866 3.641468 1.394819 3.623487 4.909772 18 C 3.672238 4.402803 5.887666 4.292489 2.217509 19 C 4.449364 4.387760 2.448824 4.869599 5.830856 20 C 4.740700 4.801021 2.438337 4.686297 6.165441 21 C 4.828557 2.528759 3.455033 6.032542 5.410097 22 C 3.915560 4.544770 6.179280 4.770778 2.436449 23 C 5.074579 5.075569 2.792874 5.197081 6.527617 24 C 4.939419 5.512015 7.017445 5.350458 3.585204 25 C 5.612333 3.474293 4.081738 6.530765 6.170852 26 C 6.159590 6.691790 8.323214 6.587702 4.722711 27 C 5.221370 5.696090 7.002996 5.436090 4.123586 28 C 7.352499 7.803651 9.419792 7.672013 5.972102 29 C 6.582596 6.965296 8.270785 6.703704 5.508378 30 C 7.535454 7.923803 9.398127 7.723655 6.301570 31 C 8.916110 9.246870 10.699530 9.037503 7.718826 32 H 1.093567 2.823433 2.632585 2.150534 2.110572 33 H 2.842563 1.091703 3.462094 4.180645 2.622271 34 H 2.744916 1.089057 2.864838 4.224336 3.064531 35 H 2.166401 4.186607 3.544970 1.090471 2.752862 36 H 2.171145 4.246144 2.707702 1.092585 3.447079 37 H 2.163945 4.705924 4.019979 1.092507 2.726523 38 H 3.223695 2.422515 2.716325 3.776989 3.753572 39 H 3.747124 3.882952 2.129605 3.621585 4.933987 40 H 5.163906 5.067194 3.424239 5.653238 6.474375 41 H 5.620683 5.709978 3.422457 5.386039 7.020784 42 H 4.985389 2.864714 3.750257 6.271217 5.563189 43 H 4.950675 5.415596 7.178700 5.814335 3.496194 44 H 6.468057 4.457378 4.879954 7.254391 7.021522 45 H 6.339455 6.911464 8.605124 6.862628 4.847039 46 H 4.575698 5.048249 6.140516 4.718263 3.721257 47 H 8.288943 8.730227 10.411791 8.629142 6.866648 48 H 7.048923 7.364414 8.505956 7.056848 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627976 6.794396 0.000000 19 C 1.383786 2.782825 7.989670 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503143 4.153008 6.830240 4.224700 4.786048 22 C 6.652396 7.277876 1.367467 8.007336 8.547406 23 C 2.365087 2.384347 8.633155 1.386047 1.385025 24 C 7.896810 7.766726 1.475716 9.250562 9.139631 25 C 4.675793 4.180469 7.307006 5.288308 4.842670 26 C 9.120822 9.131345 2.510309 10.486282 10.498652 27 C 8.067689 7.524267 2.483250 9.374612 8.902695 28 C 10.308941 10.119096 3.780646 11.667223 11.499407 29 C 9.385755 8.689210 3.762905 10.674541 10.056102 30 C 10.429310 9.923382 4.269877 11.754483 11.300957 31 C 11.776667 11.142508 5.705297 13.086870 12.509682 32 H 2.753433 3.844333 4.310441 3.981220 4.814161 33 H 4.137567 4.473235 3.610015 5.461311 5.725486 34 H 2.924511 4.163905 4.685091 4.205068 5.162247 35 H 4.573139 3.832820 4.106376 5.595501 4.991220 36 H 3.389124 2.998903 5.355533 4.175088 3.850422 37 H 4.567125 4.625705 4.322644 5.534431 5.580563 38 H 3.998051 2.878857 4.908501 5.047158 4.192698 39 H 3.350037 1.083006 6.583922 3.865787 2.146102 40 H 2.151686 3.865191 8.644965 1.082420 3.409506 41 H 3.838781 2.163384 8.899943 3.399324 1.083099 42 H 3.403209 4.637594 7.079773 4.051959 5.151343 43 H 7.569230 8.314969 2.211930 8.913822 9.571540 44 H 5.560430 4.719851 8.034849 6.055942 5.273257 45 H 9.259955 9.533224 2.740589 10.625856 10.873238 46 H 7.289257 6.552386 2.671271 8.554107 7.922543 47 H 11.249163 11.154624 4.655519 12.615062 12.532640 48 H 9.710425 8.759423 4.630189 10.945430 10.094108 21 22 23 24 25 21 C 0.000000 22 C 6.879749 0.000000 23 C 4.794252 8.841036 0.000000 24 C 7.831724 2.538569 9.780706 0.000000 25 C 2.090242 7.712187 5.337718 8.008326 0.000000 26 C 8.956370 3.033327 11.088183 1.400292 9.210080 27 C 7.899151 3.763341 9.717088 1.400087 7.713795 28 C 9.984913 4.413438 12.185821 2.421514 10.026732 29 C 9.045124 4.946596 10.946914 2.421522 8.666653 30 C 10.026069 5.209405 12.123480 2.794359 9.781434 31 C 11.257062 6.620919 13.394934 4.229803 10.860597 32 H 4.832046 4.222209 4.842543 5.693604 5.970145 33 H 3.240700 3.837338 6.111862 4.603712 3.883703 34 H 2.645463 4.506858 5.150952 5.941820 4.135717 35 H 6.340946 4.877892 5.741571 4.913140 6.511707 36 H 6.021085 5.792349 4.342312 6.410436 6.494741 37 H 6.910490 4.659003 5.957921 5.393319 7.551697 38 H 3.707470 5.653476 5.091720 5.580996 3.188962 39 H 4.605824 7.257930 3.369882 7.385673 4.197499 40 H 4.711253 8.512591 2.161110 9.970319 6.014929 41 H 5.593924 9.417499 2.143793 9.809653 5.321469 42 H 1.080347 6.925110 4.875332 8.200806 3.149627 43 H 7.618130 1.079845 9.810933 2.943216 8.516127 44 H 3.134324 8.550979 5.900656 8.600395 1.080344 45 H 9.173213 2.746514 11.342645 2.161853 9.651701 46 H 7.210151 4.023734 8.801613 2.145956 6.906283 47 H 10.885168 5.077511 13.182009 3.404453 10.989043 48 H 9.312482 5.884865 11.087677 3.404658 8.695775 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720269 3.721136 2.454037 2.454727 1.435444 32 H 6.805044 6.145931 8.074117 7.524359 8.389759 33 H 5.744773 4.810764 6.817100 6.048067 6.948068 34 H 7.008068 6.345561 8.214060 7.654760 8.499873 35 H 6.208011 4.753238 7.158069 5.933539 7.041431 36 H 7.668584 6.415669 8.736024 7.653701 8.731071 37 H 6.494391 5.650564 7.607798 6.897189 7.785060 38 H 6.940083 5.166872 7.779496 6.241428 7.477370 39 H 8.778623 6.965432 9.658683 8.037776 9.330827 40 H 11.148117 10.201873 12.377771 11.529022 12.553632 41 H 11.191357 9.445578 12.119485 10.520476 11.815847 42 H 9.257254 8.434571 10.368311 9.638470 10.542400 43 H 2.931360 4.299558 4.260162 5.300621 5.284878 44 H 9.805622 8.155526 10.514867 8.989055 10.142750 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261822 3.316119 0.000000 34 H 9.863832 2.595875 1.778730 0.000000 35 H 8.290699 3.058536 4.274452 4.726641 0.000000 36 H 10.018337 2.494292 4.741466 4.533663 1.776111 37 H 9.103942 2.475914 4.896145 4.856743 1.774527 38 H 8.643502 4.034869 2.566632 3.477953 3.475486 39 H 10.481066 4.297694 4.508461 4.620037 3.511438 40 H 13.912691 4.513628 6.141319 4.679871 6.473313 41 H 12.961097 5.788892 6.573284 6.162811 5.544989 42 H 11.821831 4.754464 3.634870 2.541875 6.739232 43 H 6.625177 5.158060 4.668459 5.281239 5.936030 44 H 11.126508 6.907399 4.773582 5.187333 7.119393 45 H 4.584070 6.830941 6.002455 7.062437 6.641859 46 H 4.598855 5.583470 4.264857 5.810419 3.948653 47 H 2.674810 8.949360 7.732906 9.072864 8.159129 48 H 2.675666 8.055523 6.498126 8.157997 6.177720 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975377 4.812363 0.000000 39 H 3.135368 4.678226 2.401716 0.000000 40 H 4.986856 6.192065 6.023755 4.948128 0.000000 41 H 4.510854 6.278303 4.741092 2.495395 4.297308 42 H 6.247457 7.042228 4.523970 5.261174 4.306509 43 H 6.831424 5.626107 6.641810 8.315985 9.351600 44 H 7.182072 8.308154 3.713293 4.573592 6.813187 45 H 7.950693 6.658855 7.493769 9.290992 11.200009 46 H 5.620687 5.092313 4.207819 5.937771 9.433599 47 H 9.705373 8.495271 8.826154 10.719879 13.288446 48 H 7.922175 7.343309 6.295859 8.002686 11.857144 41 42 43 44 45 41 H 0.000000 42 H 6.049583 0.000000 43 H 10.460690 7.595496 0.000000 44 H 5.553268 4.165320 9.357861 0.000000 45 H 11.635334 9.352001 2.297305 10.328845 0.000000 46 H 8.421680 7.814638 4.764761 7.318351 4.294074 47 H 13.172886 11.222060 4.718013 11.487193 2.455935 48 H 10.455780 9.999596 6.316585 8.894925 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833372 0.0627949 0.0597287 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.5994781623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5573392991 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 -0.000004 -0.000002 Rot= 1.000000 0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2552 210. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2552 210. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000367 -0.000002691 -0.000001750 2 9 0.000000306 -0.000001832 -0.000000541 3 9 -0.000000072 0.000001598 0.000000232 4 8 0.000000003 0.000001406 0.000000545 5 7 0.000000512 -0.000000898 0.000002444 6 7 0.000000273 -0.000000145 -0.000001472 7 7 -0.000000064 0.000000516 0.000003429 8 7 0.000000329 -0.000000284 0.000004822 9 7 0.000000032 0.000001850 -0.000000233 10 6 -0.000000113 0.000000122 -0.000000022 11 6 -0.000000182 -0.000000248 -0.000001432 12 6 0.000000228 -0.000001139 0.000001412 13 6 -0.000000094 0.000000555 0.000000113 14 6 -0.000000093 0.000000885 -0.000002547 15 6 0.000000184 -0.000001329 -0.000001549 16 6 -0.000000076 -0.000000573 -0.000000067 17 6 -0.000000255 0.000001830 0.000000438 18 6 -0.000000010 -0.000001296 -0.000001521 19 6 0.000000357 -0.000000205 0.000000105 20 6 -0.000000295 0.000002361 0.000000400 21 6 -0.000000058 -0.000001439 0.000003223 22 6 0.000000339 -0.000002704 -0.000001622 23 6 -0.000000511 0.000001169 -0.000000130 24 6 -0.000000031 -0.000000501 -0.000001177 25 6 -0.000000324 0.000000239 0.000004215 26 6 0.000000209 -0.000001544 -0.000001351 27 6 -0.000000144 0.000000783 -0.000000532 28 6 0.000000361 -0.000000739 -0.000001236 29 6 -0.000000213 0.000001437 -0.000000343 30 6 0.000000018 0.000000633 -0.000000623 31 6 -0.000000661 0.000000919 -0.000000240 32 1 0.000000075 -0.000001041 -0.000001886 33 1 0.000000170 -0.000001268 0.000001316 34 1 0.000000343 -0.000002199 0.000000884 35 1 -0.000000235 0.000001803 -0.000002259 36 1 -0.000000162 0.000001442 -0.000002469 37 1 -0.000000121 0.000000607 -0.000003592 38 1 -0.000000302 0.000001417 0.000001490 39 1 -0.000000407 0.000002712 0.000000535 40 1 0.000000079 -0.000001019 -0.000000334 41 1 -0.000000493 0.000003393 0.000000585 42 1 0.000000428 -0.000002418 0.000002912 43 1 0.000000454 -0.000003465 -0.000001789 44 1 -0.000000093 0.000001290 0.000005285 45 1 0.000000332 -0.000002420 -0.000002089 46 1 -0.000000198 0.000001371 -0.000000232 47 1 0.000000165 -0.000001395 -0.000001560 48 1 -0.000000354 0.000002451 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005285 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000085 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= 3.00D-11 DEPred=-3.77D-11 R=-7.96D-01 Trust test=-7.96D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.24226242D-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= 1.63056408D-03 Quartic linear search produced a step of -0.74819. Iteration 1 RMS(Cart)= 0.00004999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 -0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 0.00000 -0.00000 2.55662 R4 2.53309 -0.00000 -0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 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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=-3.575157D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758888 -1.708861 2.595375 2 9 0 -3.549900 -0.981838 1.771368 3 9 0 -6.992967 -0.952916 -1.393280 4 8 0 -0.814891 0.231204 -1.270364 5 7 0 -2.111733 2.017702 0.699434 6 7 0 1.553707 -1.055938 0.250857 7 7 0 -1.844009 2.724653 -0.423024 8 7 0 -3.651499 3.571081 0.626975 9 7 0 8.626138 1.001697 -1.667492 10 6 0 -1.512629 -0.224605 -0.138023 11 6 0 -0.879755 -1.584665 0.284834 12 6 0 -1.359975 0.815583 0.999491 13 6 0 -2.998395 -0.432612 -0.467548 14 6 0 -0.817421 -2.562685 -0.892860 15 6 0 0.487350 -1.413727 0.896265 16 6 0 -3.943220 -0.796300 0.490265 17 6 0 -3.470645 -0.255260 -1.767950 18 6 0 2.655986 -0.987357 1.076720 19 6 0 -5.286854 -0.977076 0.213081 20 6 0 -4.810279 -0.426574 -2.099274 21 6 0 -3.195508 2.528513 1.301657 22 6 0 2.413461 -1.305257 2.384423 23 6 0 -5.696574 -0.784515 -1.096949 24 6 0 3.950460 -0.574590 0.500787 25 6 0 -2.794249 3.643721 -0.420090 26 6 0 5.148913 -0.724016 1.209446 27 6 0 3.985163 -0.018137 -0.783503 28 6 0 6.353271 -0.318317 0.657486 29 6 0 5.184382 0.389038 -1.346542 30 6 0 6.374176 0.241647 -0.625175 31 6 0 7.619627 0.661797 -1.202086 32 1 0 -1.533294 -2.001959 1.055963 33 1 0 -0.304791 1.077938 1.097327 34 1 0 -1.724100 0.427706 1.949760 35 1 0 -0.155890 -2.177027 -1.669244 36 1 0 -1.812398 -2.713200 -1.318429 37 1 0 -0.436373 -3.529167 -0.554796 38 1 0 -1.006742 1.179336 -1.369375 39 1 0 -2.756407 0.018028 -2.534813 40 1 0 -5.984387 -1.255940 0.992384 41 1 0 -5.164689 -0.286500 -3.113116 42 1 0 -3.603717 2.118370 2.213960 43 1 0 3.097938 -1.312014 3.219594 44 1 0 -2.863494 4.390499 -1.197695 45 1 0 5.150342 -1.172026 2.196947 46 1 0 3.058044 0.092395 -1.333294 47 1 0 7.277089 -0.438662 1.211678 48 1 0 5.203448 0.821648 -2.340382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446706 0.000000 3 F 8.750547 4.676596 0.000000 4 O 4.602670 4.266600 6.291730 0.000000 5 N 5.071719 3.494940 6.085267 2.958627 0.000000 6 N 2.560236 5.325810 8.703990 3.095337 4.804574 7 N 5.961698 4.632871 6.401381 2.827428 1.353280 8 N 7.155690 4.695640 5.976068 4.775040 2.188405 9 N 9.349480 12.806876 15.743321 9.480739 11.042485 10 C 3.851528 2.893035 5.669234 1.405986 2.467428 11 C 2.835343 3.114941 6.370757 2.391700 3.829714 12 C 3.661864 2.936373 6.370521 2.406420 1.449229 13 C 5.012732 2.370348 4.133316 2.419267 2.855180 14 C 3.921932 4.130815 6.401496 2.819279 5.019023 15 C 1.745798 4.153519 7.836422 3.015943 4.309139 16 C 5.232024 1.352905 3.587928 3.733902 3.364031 17 C 6.248241 3.613997 3.610243 2.745409 3.619528 18 C 2.534929 6.244645 9.960140 4.363564 5.648351 19 C 6.539253 2.333515 2.343459 4.864051 4.391654 20 C 7.395918 4.108375 2.353634 4.133145 4.592320 21 C 5.938543 3.559324 5.814098 4.190496 1.340958 22 C 1.716103 6.003508 10.142784 5.112772 5.861623 23 C 7.494041 3.588090 1.340450 4.989247 4.891881 24 C 3.982462 7.618111 11.112570 5.147315 6.596182 25 C 7.097037 5.173905 6.301222 4.035603 2.088803 26 C 4.707764 8.720755 12.419816 6.529079 7.777796 27 C 4.968321 8.014565 11.034717 4.831120 6.596656 28 C 6.081623 9.987681 13.517782 7.443193 8.781516 29 C 6.286882 9.374878 12.251157 6.001832 7.750604 30 C 6.760761 10.282394 13.442377 7.217969 8.770383 31 C 8.192098 11.674814 14.702781 8.445778 10.007678 32 H 2.776651 2.370475 6.075139 3.303773 4.076687 33 H 3.337935 3.902273 7.420188 2.565759 2.075214 34 H 3.338707 2.313479 6.390853 3.351786 2.059529 35 H 4.386681 4.978513 6.951275 2.528431 5.199202 36 H 4.789370 3.945044 5.471974 3.109155 5.151971 37 H 3.829587 4.646931 7.094297 3.846519 5.928548 38 H 5.213287 4.582859 6.354681 0.972400 2.490750 39 H 6.454321 4.491387 4.493804 2.326748 3.856767 40 H 6.945968 2.570734 2.607767 5.835693 5.079370 41 H 8.348577 5.191265 2.597027 4.752314 5.400502 42 H 5.815969 3.132104 5.825118 4.845560 2.128365 43 H 2.453221 6.811763 11.101077 6.152355 6.676742 44 H 8.044329 6.176447 6.755952 4.637002 3.129602 45 H 4.442049 8.712720 12.664821 7.040973 8.071842 46 H 4.895414 7.379554 10.105400 3.875933 5.879233 47 H 6.783433 10.855043 14.514984 8.490547 9.718338 48 H 7.107692 9.837690 12.361174 6.141170 8.011422 6 7 8 9 10 6 N 0.000000 7 N 5.127519 0.000000 8 N 6.974592 2.255207 0.000000 9 N 7.611386 10.683691 12.751733 0.000000 10 C 3.200743 2.981469 4.423485 10.326552 0.000000 11 C 2.490470 4.472255 5.863560 10.043049 1.558557 12 C 3.542963 2.429482 3.603140 10.337790 1.548945 13 C 4.650406 3.361980 4.201676 11.773992 1.536019 14 C 3.033253 5.406530 6.925676 10.123521 2.553373 15 C 1.296797 4.929700 6.484666 8.868314 2.546307 16 C 5.508261 4.199749 4.379247 12.879343 2.574754 17 C 5.473645 3.651664 4.517660 12.162327 2.547829 18 C 1.379047 6.023139 7.795255 6.865110 4.408485 19 C 6.841120 5.095155 4.850919 14.178273 3.864487 20 C 6.813188 4.640991 4.975585 13.519012 3.842108 21 C 6.042145 2.199896 1.322903 12.284068 3.533330 22 C 2.313750 6.499844 7.978160 7.767715 4.790065 23 C 7.379487 5.254587 5.111307 14.444935 4.328791 24 C 2.457353 6.731589 8.659809 5.389627 5.511434 25 C 6.437521 1.321987 1.355175 11.788195 4.084857 26 C 3.735582 7.966130 9.809913 4.831765 6.814780 27 C 2.838822 6.452292 8.555147 4.833234 5.539403 28 C 4.872909 8.810366 10.734233 3.509114 7.906579 29 C 4.221545 7.463662 9.596508 3.510562 6.832791 30 C 5.068341 8.587476 10.638006 2.595271 7.915580 31 C 6.469701 9.717135 11.783364 1.159827 9.236668 32 H 3.327570 4.962338 5.977424 10.938611 2.141266 33 H 2.953634 2.718883 4.199696 9.349414 2.163695 34 H 3.978880 3.304609 3.917325 10.979135 2.197514 35 H 2.804702 5.331910 7.108631 9.339609 2.827955 36 H 4.066920 5.511169 6.830744 11.085366 2.770618 37 H 3.275112 6.411635 7.883345 10.192935 3.500308 38 H 3.765302 1.996147 4.086637 9.639129 1.934734 39 H 5.243133 3.552174 4.839656 11.457844 2.711172 40 H 7.577119 5.915338 5.373641 15.021295 4.726319 41 H 7.552827 5.227863 5.582020 13.926097 4.710897 42 H 6.366241 3.227667 2.152016 12.879518 3.923519 43 H 3.356132 7.347528 8.724746 7.732907 5.806322 44 H 7.160562 2.101074 2.149842 11.988174 4.924117 45 H 4.091029 8.424327 10.120982 5.633837 7.123543 46 H 2.468042 5.638040 7.807809 5.651742 4.734998 47 H 5.836206 9.791487 11.655640 3.490585 8.895316 48 H 4.853911 7.547472 9.735228 3.492851 7.144978 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526250 2.528757 0.000000 14 C 1.532114 3.909994 3.078108 0.000000 15 C 1.507329 2.897082 3.869495 2.494695 0.000000 16 C 3.169944 3.087172 1.393689 3.847567 4.491771 17 C 3.562858 3.641478 1.394819 3.623478 4.909767 18 C 3.672237 4.402784 5.887660 4.292489 2.217508 19 C 4.449363 4.387760 2.448824 4.869609 5.830852 20 C 4.740692 4.801030 2.438337 4.686290 6.165435 21 C 4.828548 2.528757 3.455025 6.032537 5.410087 22 C 3.915560 4.544757 6.179275 4.770777 2.436449 23 C 5.074575 5.075575 2.792875 5.197083 6.527612 24 C 4.939419 5.511987 7.017436 5.350464 3.585203 25 C 5.612327 3.474293 4.081717 6.530761 6.170855 26 C 6.159583 6.691792 8.323212 6.587681 4.722706 27 C 5.221377 5.696021 7.002978 5.436129 4.123589 28 C 7.352493 7.803644 9.419789 7.672000 5.972099 29 C 6.582601 6.965230 8.270767 6.703741 5.508381 30 C 7.535452 7.923765 9.398115 7.723665 6.301569 31 C 8.916109 9.246829 10.699517 9.037515 7.718824 32 H 1.093566 2.823432 2.632576 2.150535 2.110573 33 H 2.842566 1.091703 3.462094 4.180643 2.622271 34 H 2.744910 1.089057 2.864848 4.224334 3.064512 35 H 2.166401 4.186607 3.544981 1.090471 2.752857 36 H 2.171145 4.246145 2.707705 1.092585 3.447077 37 H 2.163944 4.705922 4.019978 1.092507 2.726523 38 H 3.223698 2.422522 2.716312 3.776987 3.753586 39 H 3.747113 3.882965 2.129605 3.621568 4.933982 40 H 5.163909 5.067193 3.424240 5.653253 6.474373 41 H 5.620673 5.709989 3.422457 5.386028 7.020778 42 H 4.985375 2.864710 3.750254 6.271208 5.563169 43 H 4.950676 5.415581 7.178693 5.814335 3.496194 44 H 6.468052 4.457378 4.879930 7.254385 7.021528 45 H 6.339440 6.911492 8.605125 6.862582 4.847028 46 H 4.575710 5.048146 6.140489 4.718333 3.721264 47 H 8.288935 8.730236 10.411791 8.629116 6.866643 48 H 7.048932 7.364327 8.505933 7.056904 6.141202 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627968 6.794390 0.000000 19 C 1.383785 2.782825 7.989661 0.000000 20 C 2.755757 1.390590 8.133052 2.424285 0.000000 21 C 3.503115 4.153020 6.830221 4.224675 4.786059 22 C 6.652388 7.277871 1.367467 8.007327 8.547399 23 C 2.365087 2.384347 8.633148 1.386048 1.385025 24 C 7.896800 7.766720 1.475716 9.250553 9.139626 25 C 4.675753 4.180465 7.307009 5.288265 4.842658 26 C 9.120819 9.131342 2.510308 10.486277 10.498648 27 C 8.067669 7.524257 2.483249 9.374595 8.902689 28 C 10.308936 10.119093 3.780646 11.667217 11.499403 29 C 9.385734 8.689200 3.762904 10.674524 10.056096 30 C 10.429296 9.923375 4.269875 11.754471 11.300952 31 C 11.776652 11.142501 5.705295 13.086857 12.509678 32 H 2.753430 3.844317 4.310443 3.981212 4.814145 33 H 4.137566 4.473238 3.609996 5.461311 5.725489 34 H 2.924519 4.163920 4.685057 4.205078 5.162264 35 H 4.573156 3.832823 4.106371 5.595517 4.991227 36 H 3.389142 2.998887 5.355533 4.175103 3.850411 37 H 4.567132 4.625691 4.322653 5.534434 5.580550 38 H 3.998037 2.878845 4.908514 5.047141 4.192683 39 H 3.350037 1.083006 6.583917 3.865787 2.146102 40 H 2.151686 3.865191 8.644958 1.082420 3.409505 41 H 3.838781 2.163384 8.899938 3.399324 1.083100 42 H 3.403188 4.637611 7.079741 4.051944 5.151361 43 H 7.569221 8.314963 2.211929 8.913811 9.571533 44 H 5.560387 4.719841 8.034859 6.055892 5.273235 45 H 9.259957 9.533220 2.740587 10.625854 10.873232 46 H 7.289228 6.552372 2.671269 8.554084 7.922535 47 H 11.249163 11.154623 4.655520 12.615060 12.532637 48 H 9.710399 8.759412 4.630188 10.945410 10.094103 21 22 23 24 25 21 C 0.000000 22 C 6.879732 0.000000 23 C 4.794246 8.841029 0.000000 24 C 7.831698 2.538567 9.780699 0.000000 25 C 2.090241 7.712192 5.337687 8.008324 0.000000 26 C 8.956384 3.033333 11.088179 1.400292 9.210121 27 C 7.899072 3.763333 9.717078 1.400087 7.713734 28 C 9.984917 4.413441 12.185817 2.421514 10.026765 29 C 9.045046 4.946588 10.946904 2.421522 8.666592 30 C 10.026031 5.209400 12.123473 2.794358 9.781421 31 C 11.257020 6.620914 13.394927 4.229801 10.860580 32 H 4.832029 4.222212 4.842531 5.693606 5.970129 33 H 3.240704 3.837334 6.111865 4.603680 3.883709 34 H 2.645462 4.506828 5.150968 5.941780 4.135717 35 H 6.340949 4.877885 5.741584 4.913140 6.511714 36 H 6.021079 5.792349 4.342315 6.410439 6.494727 37 H 6.910480 4.659006 5.957915 5.393337 7.551691 38 H 3.707477 5.653493 5.091704 5.581004 3.188968 39 H 4.605849 7.257926 3.369882 7.385670 4.197515 40 H 4.711219 8.512582 2.161109 9.970310 6.014877 41 H 5.593943 9.417492 2.143793 9.809649 5.321467 42 H 1.080347 6.925078 4.875337 8.200767 3.149628 43 H 7.618109 1.079845 9.810924 2.943212 8.516130 44 H 3.134324 8.550991 5.900615 8.600402 1.080344 45 H 9.173262 2.746527 11.342640 2.161852 9.651778 46 H 7.210031 4.023721 8.801600 2.145956 6.906170 47 H 10.885196 5.077518 13.182006 3.404453 10.989101 48 H 9.312373 5.884856 11.087667 3.404658 8.695675 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788051 1.385977 2.425445 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454035 2.454727 1.435444 32 H 6.805041 6.145937 8.074115 7.524365 8.389760 33 H 5.744781 4.810676 6.817095 6.047983 6.948022 34 H 7.008055 6.345485 8.214039 7.654686 8.499823 35 H 6.207981 4.753279 7.158048 5.933576 7.041436 36 H 7.668563 6.415701 8.736009 7.653731 8.731078 37 H 6.494370 5.650630 7.607789 6.897251 7.785086 38 H 6.940112 5.166846 7.779518 6.241402 7.477369 39 H 8.778621 6.965426 9.658681 8.037771 9.330824 40 H 11.148113 10.201855 12.377766 11.529004 12.553619 41 H 11.191352 9.445576 12.119482 10.520475 11.815845 42 H 9.257253 8.434485 10.368300 9.638384 10.542349 43 H 2.931370 4.299542 4.260167 5.300606 5.284870 44 H 9.805675 8.155472 10.514913 8.989001 10.142746 45 H 1.084376 3.401791 2.132088 3.872260 3.385353 46 H 3.391724 1.083530 3.871745 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872123 2.147866 3.407173 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261772 3.316126 0.000000 34 H 9.863780 2.595872 1.778730 0.000000 35 H 8.290707 3.058536 4.274445 4.726638 0.000000 36 H 10.018345 2.494294 4.741464 4.533668 1.776111 37 H 9.103971 2.475912 4.896145 4.856736 1.774528 38 H 8.643498 4.034867 2.566638 3.477960 3.475491 39 H 10.481063 4.297677 4.508466 4.620052 3.511433 40 H 13.912678 4.513626 6.141319 4.679880 6.473333 41 H 12.961097 5.788873 6.573289 6.162829 5.544991 42 H 11.821777 4.754442 3.634869 2.541871 6.739230 43 H 6.625168 5.158064 4.668453 5.281207 5.936024 44 H 11.126502 6.907382 4.773588 5.187333 7.119401 45 H 4.584070 6.830930 6.002498 7.062449 6.641803 46 H 4.598855 5.583480 4.264724 5.810316 3.948735 47 H 2.674808 8.949356 7.732920 9.072858 8.159093 48 H 2.675667 8.055532 6.498017 8.157905 6.177781 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975363 4.812365 0.000000 39 H 3.135338 4.678206 2.401710 0.000000 40 H 4.986878 6.192074 6.023739 4.948128 0.000000 41 H 4.510834 6.278285 4.741079 2.495395 4.297308 42 H 6.247452 7.042212 4.523976 5.261199 4.306484 43 H 6.831425 5.626112 6.641825 8.315982 9.351590 44 H 7.182055 8.308149 3.713297 4.573604 6.813127 45 H 7.950649 6.658797 7.493812 9.290987 11.200008 46 H 5.620746 5.092418 4.207758 5.937762 9.433575 47 H 9.705345 8.495242 8.826188 10.719878 13.288445 48 H 7.922224 7.343397 6.295812 8.002680 11.857122 41 42 43 44 45 41 H 0.000000 42 H 6.049610 0.000000 43 H 10.460683 7.595460 0.000000 44 H 5.553256 4.165320 9.357872 0.000000 45 H 11.635325 9.352034 2.297338 10.328932 0.000000 46 H 8.421678 7.814515 4.764739 7.318244 4.294074 47 H 13.172882 11.222072 4.718026 11.487266 2.455938 48 H 10.455781 9.999483 6.316566 8.894828 4.956300 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479676 4.301802 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833382 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6015021886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5593632218 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000005 0.000002 Rot= 1.000000 0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 594. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000248 -0.000002844 -0.000002005 2 9 0.000000207 -0.000001878 -0.000000313 3 9 -0.000000529 0.000001565 0.000000072 4 8 -0.000000272 0.000001374 0.000000417 5 7 -0.000000426 -0.000000588 0.000002552 6 7 -0.000000159 -0.000000559 -0.000001030 7 7 -0.000000030 0.000000173 0.000003070 8 7 0.000000192 -0.000000856 0.000004329 9 7 -0.000000536 0.000001616 -0.000000072 10 6 0.000000023 0.000000064 0.000000368 11 6 0.000000116 -0.000000189 -0.000001505 12 6 0.000000244 -0.000001181 0.000000819 13 6 -0.000000291 0.000000484 0.000000066 14 6 -0.000000204 0.000000910 -0.000002609 15 6 0.000000247 -0.000000741 -0.000001555 16 6 0.000000494 -0.000000483 -0.000000164 17 6 -0.000000305 0.000002057 0.000000373 18 6 0.000000196 -0.000000940 -0.000001311 19 6 -0.000000465 -0.000000171 -0.000000482 20 6 -0.000000357 0.000002229 0.000000360 21 6 0.000000655 -0.000001452 0.000003423 22 6 0.000000512 -0.000002792 -0.000001691 23 6 0.000000323 0.000001192 0.000000459 24 6 0.000000136 -0.000000775 -0.000001218 25 6 0.000000114 0.000000611 0.000004864 26 6 0.000000168 -0.000001181 -0.000001615 27 6 -0.000000156 0.000000687 -0.000000554 28 6 -0.000000150 -0.000000856 -0.000001349 29 6 -0.000000064 0.000001290 -0.000000064 30 6 -0.000000109 0.000000613 -0.000000659 31 6 0.000000231 0.000001311 -0.000000507 32 1 0.000000286 -0.000001305 -0.000001718 33 1 0.000000219 -0.000001193 0.000001330 34 1 0.000000240 -0.000002087 0.000000803 35 1 -0.000000315 0.000001764 -0.000002172 36 1 -0.000000246 0.000001379 -0.000002553 37 1 -0.000000079 0.000000553 -0.000003689 38 1 -0.000000065 0.000001574 0.000001606 39 1 -0.000000371 0.000002732 0.000000590 40 1 0.000000248 -0.000001043 -0.000000268 41 1 -0.000000495 0.000003395 0.000000628 42 1 0.000000214 -0.000002263 0.000002967 43 1 0.000000530 -0.000003515 -0.000001811 44 1 -0.000000185 0.000001305 0.000005278 45 1 0.000000322 -0.000002457 -0.000001845 46 1 -0.000000224 0.000001383 -0.000000295 47 1 0.000000219 -0.000001379 -0.000001476 48 1 -0.000000352 0.000002471 0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005278 RMS 0.000001458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000091 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= 1.36D-11 DEPred=-3.58D-11 R=-3.82D-01 Trust test=-3.82D-01 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.32409529D-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: 0.36149 0.63851 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 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-0.00000 3.14063 D97 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D98 -0.00241 -0.00000 -0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D101 -3.13027 0.00000 -0.00000 0.00000 0.00000 -3.13027 D102 0.02489 0.00000 -0.00000 0.00000 -0.00000 0.02489 D103 0.00963 -0.00000 -0.00000 0.00000 -0.00000 0.00963 D104 -3.11839 -0.00000 -0.00000 -0.00000 -0.00000 -3.11839 D105 3.13232 -0.00000 0.00000 -0.00000 -0.00000 3.13232 D106 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D107 -0.00762 -0.00000 0.00000 -0.00000 0.00000 -0.00762 D108 3.13607 0.00000 0.00000 0.00000 0.00000 3.13607 D109 -0.00514 0.00000 0.00000 0.00000 0.00000 -0.00514 D110 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D111 3.12308 0.00000 0.00000 0.00000 0.00000 3.12309 D112 -0.01174 0.00000 0.00000 -0.00000 0.00000 -0.01174 D113 0.00116 -0.00000 -0.00000 0.00000 0.00000 0.00116 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D115 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D117 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14009 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 -0.00000 0.00000 -0.00525 D121 0.00344 0.00000 -0.00000 0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 -0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 -0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.643294D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708874 2.595367 2 9 0 -3.549899 -0.981863 1.771363 3 9 0 -6.992976 -0.952896 -1.393275 4 8 0 -0.814894 0.231200 -1.270365 5 7 0 -2.111729 2.017693 0.699435 6 7 0 1.553706 -1.055946 0.250852 7 7 0 -1.843999 2.724645 -0.423020 8 7 0 -3.651469 3.571098 0.626992 9 7 0 8.626132 1.001716 -1.667489 10 6 0 -1.512631 -0.224614 -0.138026 11 6 0 -0.879756 -1.584674 0.284826 12 6 0 -1.359978 0.815570 0.999491 13 6 0 -2.998399 -0.432617 -0.467549 14 6 0 -0.817422 -2.562690 -0.892873 15 6 0 0.487348 -1.413737 0.896258 16 6 0 -3.943222 -0.796311 0.490263 17 6 0 -3.470652 -0.255249 -1.767948 18 6 0 2.655984 -0.987362 1.076717 19 6 0 -5.286857 -0.977080 0.213080 20 6 0 -4.810287 -0.426556 -2.099270 21 6 0 -3.195491 2.528521 1.301668 22 6 0 2.413458 -1.305266 2.384418 23 6 0 -5.696580 -0.784504 -1.096946 24 6 0 3.950457 -0.574592 0.500785 25 6 0 -2.794223 3.643729 -0.420076 26 6 0 5.148904 -0.723963 1.209467 27 6 0 3.985167 -0.018188 -0.783526 28 6 0 6.353260 -0.318260 0.657508 29 6 0 5.184386 0.388991 -1.346564 30 6 0 6.374173 0.241653 -0.625175 31 6 0 7.619622 0.661810 -1.202084 32 1 0 -1.533292 -2.001974 1.055954 33 1 0 -0.304794 1.077920 1.097334 34 1 0 -1.724109 0.427691 1.949757 35 1 0 -0.155895 -2.177025 -1.669257 36 1 0 -1.812400 -2.713207 -1.318439 37 1 0 -0.436369 -3.529172 -0.554814 38 1 0 -1.006736 1.179334 -1.369367 39 1 0 -2.756415 0.018045 -2.534809 40 1 0 -5.984388 -1.255950 0.992384 41 1 0 -5.164700 -0.286469 -3.113110 42 1 0 -3.603703 2.118381 2.213972 43 1 0 3.097932 -1.312025 3.219591 44 1 0 -2.863461 4.390512 -1.197678 45 1 0 5.150328 -1.171931 2.196987 46 1 0 3.058054 0.092303 -1.333335 47 1 0 7.277073 -0.438562 1.211719 48 1 0 5.203456 0.821563 -2.340420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446700 0.000000 3 F 8.750548 4.676596 0.000000 4 O 4.602668 4.266601 6.291731 0.000000 5 N 5.071713 3.494954 6.085262 2.958624 0.000000 6 N 2.560235 5.325808 8.703996 3.095338 4.804571 7 N 5.961690 4.632884 6.401380 2.827423 1.353280 8 N 7.155684 4.695675 5.976092 4.775044 2.188404 9 N 9.349482 12.806874 15.743323 9.480737 11.042472 10 C 3.851525 2.893035 5.669235 1.405986 2.467428 11 C 2.835342 3.114938 6.370763 2.391699 3.829715 12 C 3.661859 2.936376 6.370515 2.406419 1.449229 13 C 5.012730 2.370349 4.133316 2.419268 2.855181 14 C 3.921933 4.130811 6.401508 2.819278 5.019023 15 C 1.745798 4.153516 7.836427 3.015942 4.309136 16 C 5.232020 1.352905 3.587928 3.733902 3.364037 17 C 6.248241 3.613997 3.610243 2.745409 3.619519 18 C 2.534929 6.244642 9.960144 4.363563 5.648344 19 C 6.539251 2.333515 2.343459 4.864052 4.391656 20 C 7.395919 4.108375 2.353634 4.133145 4.592311 21 C 5.938539 3.559356 5.814110 4.190499 1.340958 22 C 1.716104 6.003503 10.142786 5.112771 5.861616 23 C 7.494041 3.588090 1.340451 4.989247 4.891876 24 C 3.982462 7.618109 11.112574 5.147314 6.596174 25 C 7.097029 5.173931 6.301238 4.035603 2.088803 26 C 4.707764 8.720746 12.419819 6.529073 7.777763 27 C 4.968323 8.014571 11.034722 4.831128 6.596676 28 C 6.081624 9.987673 13.517784 7.443188 8.781485 29 C 6.286884 9.374883 12.251162 6.001838 7.750618 30 C 6.760763 10.282393 13.442381 7.217968 8.770373 31 C 8.192100 11.674813 14.702784 8.445777 10.007667 32 H 2.776648 2.370472 6.075148 3.303774 4.076693 33 H 3.337923 3.902273 7.420184 2.565763 2.075214 34 H 3.338709 2.313477 6.390840 3.351786 2.059529 35 H 4.386685 4.978508 6.951282 2.528427 5.199198 36 H 4.789370 3.945039 5.471988 3.109157 5.151973 37 H 3.829590 4.646929 7.094315 3.846516 5.928548 38 H 5.213278 4.582864 6.354687 0.972400 2.490743 39 H 6.454323 4.491387 4.493804 2.326748 3.856754 40 H 6.945964 2.570733 2.607769 5.835693 5.079375 41 H 8.348580 5.191265 2.597027 4.752315 5.400490 42 H 5.815970 3.132142 5.825130 4.845566 2.128366 43 H 2.453220 6.811757 11.101078 6.152354 6.676734 44 H 8.044319 6.176473 6.755972 4.637002 3.129602 45 H 4.442049 8.712706 12.664825 7.040965 8.071793 46 H 4.895418 7.379568 10.105406 3.875949 5.879280 47 H 6.783432 10.855031 14.514986 8.490539 9.718293 48 H 7.107694 9.837699 12.361178 6.141179 8.011453 6 7 8 9 10 6 N 0.000000 7 N 5.127511 0.000000 8 N 6.974588 2.255207 0.000000 9 N 7.611387 10.683671 12.751700 0.000000 10 C 3.200745 2.981468 4.423495 10.326551 0.000000 11 C 2.490471 4.472253 5.863571 10.043049 1.558557 12 C 3.542963 2.429482 3.603141 10.337786 1.548944 13 C 4.650409 3.361982 4.201697 11.773991 1.536020 14 C 3.033255 5.406527 6.925689 10.123523 2.553373 15 C 1.296797 4.929694 6.484666 8.868314 2.546306 16 C 5.508262 4.199757 4.379279 12.879342 2.574754 17 C 5.473650 3.651657 4.517673 12.162328 2.547829 18 C 1.379048 6.023127 7.795241 6.865112 4.408485 19 C 6.841122 5.095161 4.850953 14.178273 3.864487 20 C 6.813194 4.640985 4.975601 13.519014 3.842108 21 C 6.042143 2.199896 1.322903 12.284046 3.533339 22 C 2.313750 6.499833 7.978145 7.767718 4.790063 23 C 7.379491 5.254587 5.111332 14.444936 4.328791 24 C 2.457353 6.731575 8.659789 5.389628 5.511433 25 C 6.437514 1.321988 1.355175 11.788163 4.084863 26 C 3.735586 7.966091 9.809862 4.831766 6.814773 27 C 2.838817 6.452307 8.555159 4.833234 5.539410 28 C 4.872912 8.810328 10.734181 3.509116 7.906573 29 C 4.221542 7.463672 9.596513 3.510561 6.832797 30 C 5.068342 8.587460 10.637980 2.595271 7.915580 31 C 6.469702 9.717116 11.783334 1.159827 9.236667 32 H 3.327570 4.962341 5.977442 10.938610 2.141267 33 H 2.953632 2.718884 4.199690 9.349411 2.163696 34 H 3.978886 3.304609 3.917324 10.979138 2.197512 35 H 2.804706 5.331901 7.108637 9.339614 2.827952 36 H 4.066922 5.511171 6.830766 11.085370 2.770619 37 H 3.275109 6.411631 7.883360 10.192934 3.500308 38 H 3.765296 1.996139 4.086637 9.639116 1.934735 39 H 5.243140 3.552160 4.839659 11.457845 2.711172 40 H 7.577119 5.915347 5.373678 15.021294 4.726319 41 H 7.552835 5.227853 5.582030 13.926100 4.710898 42 H 6.366244 3.227668 2.152016 12.879500 3.923531 43 H 3.356132 7.347516 8.724728 7.732912 5.806320 44 H 7.160552 2.101074 2.149841 11.988135 4.924123 45 H 4.091037 8.424272 10.120911 5.633837 7.123533 46 H 2.468033 5.638086 7.807855 5.651741 4.735014 47 H 5.836210 9.791435 11.655570 3.490587 8.895307 48 H 4.853906 7.547500 9.735254 3.492850 7.144988 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909993 3.078112 0.000000 15 C 1.507329 2.897081 3.869496 2.494696 0.000000 16 C 3.169944 3.087171 1.393689 3.847568 4.491770 17 C 3.562864 3.641472 1.394819 3.623489 4.909772 18 C 3.672238 4.402781 5.887660 4.292492 2.217508 19 C 4.449366 4.387757 2.448824 4.869614 5.830853 20 C 4.740699 4.801024 2.438337 4.686303 6.165440 21 C 4.828558 2.528758 3.455041 6.032549 5.410088 22 C 3.915560 4.544753 6.179274 4.770780 2.436449 23 C 5.074580 5.075569 2.792874 5.197093 6.527616 24 C 4.939419 5.511985 7.017437 5.350466 3.585203 25 C 5.612333 3.474294 4.081732 6.530767 6.170852 26 C 6.159588 6.691771 8.323209 6.587700 4.722710 27 C 5.221372 5.696041 7.002984 5.436111 4.123586 28 C 7.352498 7.803626 9.419786 7.672016 5.972101 29 C 6.582598 6.965245 8.270772 6.703726 5.508378 30 C 7.535453 7.923763 9.398116 7.723668 6.301570 31 C 8.916110 9.246826 10.699518 9.037518 7.718825 32 H 1.093567 2.823434 2.632581 2.150535 2.110572 33 H 2.842562 1.091703 3.462093 4.180641 2.622265 34 H 2.744912 1.089057 2.864841 4.224335 3.064517 35 H 2.166401 4.186605 3.544981 1.090471 2.752860 36 H 2.171144 4.246145 2.707710 1.092585 3.447078 37 H 2.163945 4.705921 4.019983 1.092507 2.726523 38 H 3.223697 2.422519 2.716318 3.776987 3.753580 39 H 3.747119 3.882958 2.129605 3.621580 4.933986 40 H 5.163910 5.067190 3.424239 5.653256 6.474373 41 H 5.620681 5.709981 3.422457 5.386043 7.020784 42 H 4.985390 2.864713 3.750272 6.271226 5.563176 43 H 4.950675 5.415576 7.178691 5.814338 3.496194 44 H 6.468057 4.457379 4.879945 7.254392 7.021524 45 H 6.339451 6.911457 8.605120 6.862616 4.847035 46 H 4.575701 5.048188 6.140500 4.718295 3.721259 47 H 8.288942 8.730208 10.411786 8.629141 6.866647 48 H 7.048926 7.364354 8.505941 7.056878 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627967 6.794393 0.000000 19 C 1.383786 2.782825 7.989662 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503140 4.153027 6.830212 4.224698 4.786065 22 C 6.652386 7.277873 1.367467 8.007326 8.547402 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896799 7.766723 1.475716 9.250554 9.139630 25 C 4.675775 4.180472 7.306994 5.288288 4.842667 26 C 9.120814 9.131344 2.510309 10.486275 10.498651 27 C 8.067674 7.524262 2.483249 9.374600 8.902694 28 C 10.308931 10.119094 3.780646 11.667215 11.499406 29 C 9.385739 8.689205 3.762904 10.674529 10.056101 30 C 10.429296 9.923378 4.269876 11.754472 11.300956 31 C 11.776651 11.142504 5.705296 13.086858 12.509681 32 H 2.753432 3.844325 4.310442 3.981217 4.814153 33 H 4.137564 4.473236 3.609989 5.461308 5.725486 34 H 2.924511 4.163910 4.685061 4.205068 5.162252 35 H 4.573154 3.832829 4.106377 5.595519 4.991234 36 H 3.389143 2.998902 5.355536 4.175109 3.850428 37 H 4.567136 4.625704 4.322653 5.534444 5.580567 38 H 3.998043 2.878850 4.908504 5.047148 4.192689 39 H 3.350037 1.083006 6.583922 3.865787 2.146103 40 H 2.151686 3.865191 8.644957 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403216 4.637619 7.079737 4.051969 5.151369 43 H 7.569217 8.314964 2.211930 8.913809 9.571534 44 H 5.560410 4.719850 8.034841 6.055917 5.273248 45 H 9.259949 9.533222 2.740588 10.625850 10.873236 46 H 7.289239 6.552380 2.671270 8.554094 7.922541 47 H 11.249155 11.154623 4.655520 12.615055 12.532639 48 H 9.710406 8.759418 4.630188 10.945416 10.094107 21 22 23 24 25 21 C 0.000000 22 C 6.879721 0.000000 23 C 4.794260 8.841030 0.000000 24 C 7.831685 2.538568 9.780702 0.000000 25 C 2.090241 7.712177 5.337703 8.008304 0.000000 26 C 8.956343 3.033330 11.088180 1.400292 9.210072 27 C 7.899089 3.763338 9.717083 1.400087 7.713745 28 C 9.984876 4.413439 12.185818 2.421515 10.026715 29 C 9.045056 4.946592 10.946909 2.421522 8.666597 30 C 10.026014 5.209403 12.123475 2.794359 9.781395 31 C 11.257000 6.620917 13.394929 4.229802 10.860550 32 H 4.832045 4.222210 4.842538 5.693605 5.970141 33 H 3.240698 3.837323 6.111862 4.603675 3.883706 34 H 2.645462 4.506831 5.150955 5.941784 4.135717 35 H 6.340954 4.877891 5.741589 4.913146 6.511713 36 H 6.021097 5.792350 4.342327 6.410442 6.494741 37 H 6.910493 4.659008 5.957930 5.393336 7.551698 38 H 3.707477 5.653482 5.091710 5.580993 3.188967 39 H 4.605848 7.257929 3.369882 7.385674 4.197512 40 H 4.711244 8.512579 2.161110 9.970309 6.014902 41 H 5.593944 9.417496 2.143793 9.809655 5.321470 42 H 1.080347 6.925072 4.875352 8.200759 3.149627 43 H 7.618096 1.079845 9.810923 2.943215 8.516112 44 H 3.134324 8.550975 5.900636 8.600378 1.080344 45 H 9.173202 2.746520 11.342642 2.161853 9.651710 46 H 7.210077 4.023728 8.801607 2.145956 6.906216 47 H 10.885139 5.077514 13.182006 3.404453 10.989034 48 H 9.312401 5.884861 11.087671 3.404658 8.695700 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805044 6.145933 8.074117 7.524361 8.389760 33 H 5.744752 4.810702 6.817071 6.048004 6.948020 34 H 7.008042 6.345509 8.214028 7.654706 8.499827 35 H 6.208006 4.753261 7.158069 5.933563 7.041442 36 H 7.668582 6.415687 8.736026 7.653720 8.731082 37 H 6.494394 5.650601 7.607808 6.897227 7.785085 38 H 6.940088 5.166852 7.779496 6.241406 7.477358 39 H 8.778624 6.965431 9.658684 8.037776 9.330827 40 H 11.148109 10.201860 12.377761 11.529007 12.553619 41 H 11.191358 9.445581 12.119488 10.520480 11.815851 42 H 9.257217 8.434504 10.368265 9.638397 10.542337 43 H 2.931364 4.299551 4.260164 5.300614 5.284874 44 H 9.805620 8.155480 10.514856 8.989003 10.142715 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261770 3.316123 0.000000 34 H 9.863784 2.595875 1.778730 0.000000 35 H 8.290712 3.058536 4.274444 4.726638 0.000000 36 H 10.018349 2.494292 4.741464 4.533667 1.776111 37 H 9.103970 2.475913 4.896141 4.856739 1.774528 38 H 8.643487 4.034869 2.566637 3.477956 3.475487 39 H 10.481065 4.297684 4.508464 4.620043 3.511441 40 H 13.912677 4.513629 6.141316 4.679870 6.473333 41 H 12.961101 5.788883 6.573286 6.162816 5.545001 42 H 11.821762 4.754464 3.634864 2.541872 6.739240 43 H 6.625172 5.158062 4.668442 5.281210 5.936030 44 H 11.126467 6.907393 4.773586 5.187333 7.119399 45 H 4.584070 6.830938 6.002451 7.062422 6.641842 46 H 4.598855 5.583472 4.264778 5.810358 3.948691 47 H 2.674809 8.949360 7.732884 9.072837 8.159123 48 H 2.675666 8.055526 6.498052 8.157935 6.177753 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975369 4.812363 0.000000 39 H 3.135356 4.678220 2.401712 0.000000 40 H 4.986881 6.192082 6.023744 4.948128 0.000000 41 H 4.510855 6.278305 4.741084 2.495395 4.297308 42 H 6.247474 7.042232 4.523977 5.261200 4.306513 43 H 6.831426 5.626114 6.641815 8.315984 9.351585 44 H 7.182070 8.308155 3.713296 4.573603 6.813156 45 H 7.950682 6.658842 7.493782 9.290992 11.200002 46 H 5.620714 5.092363 4.207784 5.937769 9.433584 47 H 9.705371 8.495274 8.826159 10.719880 13.288437 48 H 7.922201 7.343358 6.295826 8.002685 11.857128 41 42 43 44 45 41 H 0.000000 42 H 6.049612 0.000000 43 H 10.460686 7.595450 0.000000 44 H 5.553263 4.165320 9.357852 0.000000 45 H 11.635333 9.351978 2.297319 10.328859 0.000000 46 H 8.421683 7.814562 4.764751 7.318288 4.294074 47 H 13.172888 11.222020 4.718019 11.487192 2.455936 48 H 10.455785 9.999513 6.316577 8.894852 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833375 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6010395754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5589006806 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3211 501. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2700 1512. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000425 -0.000002870 -0.000001878 2 9 0.000000258 -0.000001935 -0.000000378 3 9 -0.000000199 0.000001540 0.000000168 4 8 -0.000000264 0.000001314 0.000000456 5 7 0.000000121 -0.000000739 0.000002702 6 7 0.000000030 -0.000000342 -0.000001270 7 7 -0.000000067 0.000000440 0.000003315 8 7 0.000000078 -0.000000761 0.000004467 9 7 -0.000000277 0.000001658 -0.000000157 10 6 0.000000010 0.000000128 0.000000096 11 6 0.000000078 -0.000000400 -0.000001516 12 6 0.000000107 -0.000001046 0.000001203 13 6 -0.000000012 0.000000488 0.000000075 14 6 -0.000000195 0.000000974 -0.000002529 15 6 0.000000057 -0.000000890 -0.000001454 16 6 0.000000033 -0.000000509 -0.000000163 17 6 -0.000000256 0.000001914 0.000000361 18 6 0.000000193 -0.000001239 -0.000001332 19 6 0.000000028 -0.000000202 -0.000000135 20 6 -0.000000328 0.000002277 0.000000395 21 6 0.000000276 -0.000001385 0.000003361 22 6 0.000000364 -0.000002564 -0.000001720 23 6 -0.000000180 0.000001248 0.000000171 24 6 0.000000118 -0.000000625 -0.000001112 25 6 0.000000069 0.000000547 0.000004459 26 6 0.000000176 -0.000001358 -0.000001522 27 6 -0.000000081 0.000000789 -0.000000549 28 6 0.000000068 -0.000000799 -0.000001237 29 6 -0.000000227 0.000001366 -0.000000298 30 6 -0.000000127 0.000000567 -0.000000623 31 6 -0.000000114 0.000001248 -0.000000395 32 1 0.000000157 -0.000001162 -0.000001821 33 1 0.000000192 -0.000001191 0.000001292 34 1 0.000000323 -0.000002067 0.000000822 35 1 -0.000000286 0.000001776 -0.000002225 36 1 -0.000000248 0.000001403 -0.000002573 37 1 -0.000000116 0.000000573 -0.000003650 38 1 -0.000000181 0.000001446 0.000001532 39 1 -0.000000383 0.000002741 0.000000540 40 1 0.000000148 -0.000001034 -0.000000331 41 1 -0.000000482 0.000003380 0.000000592 42 1 0.000000388 -0.000002379 0.000002956 43 1 0.000000506 -0.000003552 -0.000001805 44 1 -0.000000144 0.000001298 0.000005273 45 1 0.000000334 -0.000002490 -0.000001946 46 1 -0.000000209 0.000001399 -0.000000283 47 1 0.000000190 -0.000001437 -0.000001514 48 1 -0.000000350 0.000002461 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005273 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000030 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -4.09D-12 DEPred=-4.64D-11 R= 8.81D-02 Trust test= 8.81D-02 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.49437023D-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: 0.77736 0.22264 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 -0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 0.00000 2.45059 R11 2.60602 0.00000 -0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49992 0.00000 -0.00000 0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 -0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 -0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 -0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 -0.00000 0.00000 -0.00000 2.84844 R21 2.06654 0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 -0.00000 0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 -0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 -0.00000 0.00000 2.63369 R25 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 0.00000 2.06069 R27 2.06469 0.00000 -0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 -0.00000 0.00000 0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 -0.00000 0.00000 -0.00000 2.61732 R37 2.04676 0.00000 0.00000 -0.00000 0.00000 2.04676 R38 2.04156 0.00000 -0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 -0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 0.00000 0.00000 -0.00000 0.00000 2.64578 R42 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R43 2.61830 -0.00000 0.00000 -0.00000 0.00000 2.61830 R44 2.04917 0.00000 -0.00000 0.00000 0.00000 2.04917 R45 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 0.00000 -0.00000 0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 0.00000 -0.00000 0.00000 2.64407 R50 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R51 2.71260 0.00000 -0.00000 0.00000 0.00000 2.71260 A1 1.56136 0.00000 -0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 -0.00000 0.00000 0.00000 1.87569 A3 2.09721 -0.00000 0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 0.00000 -0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 0.00000 -0.00000 0.00000 -0.00000 2.26821 A6 1.95297 0.00000 -0.00000 0.00000 -0.00000 1.95297 A7 1.79173 0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 0.00000 -0.00000 0.00000 0.00000 1.79082 A9 1.87538 -0.00000 0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 -0.00000 0.00000 0.00000 1.90163 A11 1.92960 -0.00000 -0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 0.00000 -0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 -0.00000 0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 -0.00000 0.00000 1.92177 A15 1.94445 -0.00000 0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 0.00000 -0.00000 0.00000 0.00000 1.85630 A18 1.92548 0.00000 -0.00000 0.00000 0.00000 1.92548 A19 1.89944 0.00000 0.00000 -0.00000 0.00000 1.89944 A20 1.87472 -0.00000 0.00000 -0.00000 0.00000 1.87472 A21 1.93250 0.00000 -0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 -0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 -0.00000 -0.00000 0.00000 -0.00000 1.89912 A25 1.94837 0.00000 0.00000 -0.00000 0.00000 1.94837 A26 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 -0.00000 -0.00000 0.00000 -0.00000 2.03128 A30 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 -0.00000 0.00000 0.00000 1.91882 A33 1.90060 -0.00000 -0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 -0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 0.00000 0.00000 -0.00000 0.00000 2.11377 A38 2.18366 0.00000 -0.00000 0.00000 -0.00000 2.18366 A39 2.08228 0.00000 -0.00000 0.00000 0.00000 2.08228 A40 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 A41 2.15878 -0.00000 0.00000 -0.00000 0.00000 2.15878 A42 2.13251 -0.00000 0.00000 -0.00000 -0.00000 2.13251 A43 2.05890 0.00000 0.00000 -0.00000 0.00000 2.05890 A44 2.09175 0.00000 -0.00000 0.00000 0.00000 2.09175 A45 2.00355 -0.00000 0.00000 0.00000 0.00000 2.00355 A46 2.07296 0.00000 0.00000 0.00000 0.00000 2.07296 A47 2.20659 -0.00000 -0.00000 -0.00000 -0.00000 2.20659 A48 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 A49 2.11199 0.00000 0.00000 -0.00000 0.00000 2.11199 A50 2.12443 -0.00000 -0.00000 0.00000 -0.00000 2.12443 A51 2.06676 0.00000 0.00000 -0.00000 0.00000 2.06676 A52 2.12037 -0.00000 -0.00000 0.00000 -0.00000 2.12037 A53 2.09606 0.00000 0.00000 -0.00000 0.00000 2.09606 A54 1.92810 -0.00000 0.00000 -0.00000 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D115 3.14063 -0.00000 0.00000 -0.00000 0.00000 3.14063 D116 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 0.00000 -0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 0.00000 -0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.870687D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758885 -1.708873 2.595369 2 9 0 -3.549899 -0.981862 1.771365 3 9 0 -6.992976 -0.952899 -1.393273 4 8 0 -0.814895 0.231198 -1.270366 5 7 0 -2.111728 2.017695 0.699433 6 7 0 1.553706 -1.055945 0.250853 7 7 0 -1.843996 2.724646 -0.423023 8 7 0 -3.651471 3.571097 0.626983 9 7 0 8.626131 1.001718 -1.667488 10 6 0 -1.512631 -0.224614 -0.138025 11 6 0 -0.879756 -1.584674 0.284828 12 6 0 -1.359978 0.815572 0.999490 13 6 0 -2.998399 -0.432618 -0.467548 14 6 0 -0.817422 -2.562691 -0.892870 15 6 0 0.487348 -1.413735 0.896260 16 6 0 -3.943222 -0.796311 0.490264 17 6 0 -3.470652 -0.255251 -1.767947 18 6 0 2.655984 -0.987362 1.076717 19 6 0 -5.286857 -0.977080 0.213082 20 6 0 -4.810287 -0.426559 -2.099269 21 6 0 -3.195493 2.528521 1.301661 22 6 0 2.413459 -1.305266 2.384419 23 6 0 -5.696580 -0.784506 -1.096945 24 6 0 3.950457 -0.574592 0.500785 25 6 0 -2.794222 3.643729 -0.420083 26 6 0 5.148906 -0.723977 1.209462 27 6 0 3.985165 -0.018173 -0.783519 28 6 0 6.353262 -0.318274 0.657503 29 6 0 5.184383 0.389006 -1.346557 30 6 0 6.374173 0.241655 -0.625174 31 6 0 7.619622 0.661812 -1.202083 32 1 0 -1.533292 -2.001973 1.055957 33 1 0 -0.304793 1.077922 1.097332 34 1 0 -1.724109 0.427695 1.949757 35 1 0 -0.155896 -2.177026 -1.669254 36 1 0 -1.812400 -2.713208 -1.318435 37 1 0 -0.436369 -3.529172 -0.554810 38 1 0 -1.006736 1.179331 -1.369369 39 1 0 -2.756415 0.018042 -2.534809 40 1 0 -5.984388 -1.255949 0.992386 41 1 0 -5.164700 -0.286474 -3.113109 42 1 0 -3.603706 2.118382 2.213964 43 1 0 3.097934 -1.312025 3.219591 44 1 0 -2.863459 4.390511 -1.197686 45 1 0 5.150332 -1.171957 2.196976 46 1 0 3.058050 0.092329 -1.333323 47 1 0 7.277076 -0.438587 1.211709 48 1 0 5.203452 0.821590 -2.340408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446701 0.000000 3 F 8.750549 4.676596 0.000000 4 O 4.602669 4.266602 6.291730 0.000000 5 N 5.071716 3.494956 6.085263 2.958624 0.000000 6 N 2.560235 5.325808 8.703995 3.095338 4.804571 7 N 5.961692 4.632887 6.401383 2.827423 1.353280 8 N 7.155688 4.695675 5.976089 4.775042 2.188404 9 N 9.349481 12.806874 15.743323 9.480737 11.042470 10 C 3.851526 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114938 6.370763 2.391699 3.829715 12 C 3.661861 2.936378 6.370516 2.406420 1.449229 13 C 5.012731 2.370349 4.133316 2.419268 2.855182 14 C 3.921933 4.130811 6.401507 2.819277 5.019023 15 C 1.745798 4.153516 7.836426 3.015942 4.309137 16 C 5.232021 1.352905 3.587928 3.733902 3.364038 17 C 6.248242 3.613997 3.610243 2.745408 3.619520 18 C 2.534929 6.244642 9.960144 4.363564 5.648345 19 C 6.539252 2.333515 2.343459 4.864052 4.391658 20 C 7.395920 4.108375 2.353634 4.133144 4.592312 21 C 5.938543 3.559356 5.814107 4.190497 1.340958 22 C 1.716104 6.003504 10.142787 5.112772 5.861618 23 C 7.494042 3.588090 1.340451 4.989246 4.891877 24 C 3.982462 7.618109 11.112573 5.147315 6.596173 25 C 7.097032 5.173933 6.301239 4.035602 2.088803 26 C 4.707763 8.720748 12.419819 6.529075 7.777770 27 C 4.968322 8.014569 11.034722 4.831126 6.596667 28 C 6.081623 9.987675 13.517784 7.443190 8.781490 29 C 6.286884 9.374882 12.251162 6.001837 7.750609 30 C 6.760762 10.282393 13.442380 7.217969 8.770372 31 C 8.192099 11.674813 14.702784 8.445778 10.007665 32 H 2.776648 2.370472 6.075148 3.303774 4.076694 33 H 3.337926 3.902274 7.420184 2.565763 2.075214 34 H 3.338712 2.313479 6.390841 3.351786 2.059529 35 H 4.386685 4.978508 6.951281 2.528425 5.199197 36 H 4.789370 3.945039 5.471987 3.109156 5.151974 37 H 3.829589 4.646930 7.094314 3.846515 5.928549 38 H 5.213280 4.582864 6.354687 0.972400 2.490743 39 H 6.454323 4.491387 4.493804 2.326747 3.856754 40 H 6.945965 2.570733 2.607769 5.835693 5.079377 41 H 8.348581 5.191265 2.597027 4.752314 5.400491 42 H 5.815974 3.132140 5.825125 4.845564 2.128366 43 H 2.453221 6.811759 11.101079 6.152356 6.676737 44 H 8.044322 6.176475 6.755975 4.637001 3.129602 45 H 4.442049 8.712709 12.664825 7.040968 8.071805 46 H 4.895417 7.379564 10.105405 3.875945 5.879264 47 H 6.783432 10.855034 14.514986 8.490541 9.718302 48 H 7.107693 9.837696 12.361178 6.141177 8.011439 6 7 8 9 10 6 N 0.000000 7 N 5.127510 0.000000 8 N 6.974587 2.255207 0.000000 9 N 7.611387 10.683667 12.751699 0.000000 10 C 3.200744 2.981469 4.423493 10.326551 0.000000 11 C 2.490471 4.472253 5.863570 10.043050 1.558557 12 C 3.542963 2.429482 3.603141 10.337785 1.548945 13 C 4.650408 3.361984 4.201694 11.773991 1.536020 14 C 3.033255 5.406527 6.925687 10.123524 2.553373 15 C 1.296797 4.929693 6.484666 8.868314 2.546306 16 C 5.508262 4.199759 4.379277 12.879342 2.574754 17 C 5.473650 3.651659 4.517669 12.162329 2.547829 18 C 1.379048 6.023126 7.795242 6.865111 4.408485 19 C 6.841122 5.095164 4.850951 14.178273 3.864487 20 C 6.813194 4.640988 4.975597 13.519014 3.842108 21 C 6.042143 2.199896 1.322903 12.284045 3.533337 22 C 2.313750 6.499834 7.978150 7.767717 4.790064 23 C 7.379491 5.254590 5.111329 14.444936 4.328791 24 C 2.457353 6.731573 8.659790 5.389628 5.511433 25 C 6.437513 1.321988 1.355175 11.788160 4.084863 26 C 3.735585 7.966096 9.809871 4.831766 6.814775 27 C 2.838818 6.452297 8.555150 4.833234 5.539408 28 C 4.872911 8.810332 10.734189 3.509115 7.906574 29 C 4.221543 7.463662 9.596504 3.510561 6.832795 30 C 5.068342 8.587457 10.637980 2.595271 7.915580 31 C 6.469702 9.717113 11.783333 1.159827 9.236667 32 H 3.327570 4.962343 5.977442 10.938610 2.141267 33 H 2.953631 2.718883 4.199691 9.349409 2.163696 34 H 3.978886 3.304609 3.917325 10.979136 2.197513 35 H 2.804706 5.331901 7.108634 9.339615 2.827952 36 H 4.066922 5.511172 6.830763 11.085371 2.770619 37 H 3.275109 6.411631 7.883358 10.192935 3.500308 38 H 3.765295 1.996139 4.086635 9.639115 1.934735 39 H 5.243139 3.552161 4.839655 11.457845 2.711172 40 H 7.577119 5.915350 5.373677 15.021294 4.726319 41 H 7.552834 5.227855 5.582025 13.926101 4.710898 42 H 6.366244 3.227668 2.152016 12.879500 3.923529 43 H 3.356132 7.347519 8.724733 7.732910 5.806321 44 H 7.160551 2.101074 2.149842 11.988132 4.924123 45 H 4.091035 8.424282 10.120927 5.633837 7.123536 46 H 2.468036 5.638067 7.807836 5.651741 4.735010 47 H 5.836209 9.791443 11.655582 3.490587 8.895309 48 H 4.853908 7.547484 9.735238 3.492850 7.144985 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078111 0.000000 15 C 1.507329 2.897082 3.869496 2.494696 0.000000 16 C 3.169944 3.087171 1.393689 3.847568 4.491770 17 C 3.562863 3.641472 1.394819 3.623488 4.909771 18 C 3.672237 4.402782 5.887660 4.292492 2.217508 19 C 4.449366 4.387758 2.448824 4.869614 5.830853 20 C 4.740699 4.801024 2.438337 4.686302 6.165440 21 C 4.828557 2.528758 3.455039 6.032547 5.410088 22 C 3.915560 4.544756 6.179275 4.770779 2.436449 23 C 5.074580 5.075570 2.792874 5.197092 6.527616 24 C 4.939419 5.511985 7.017437 5.350466 3.585203 25 C 5.612333 3.474294 4.081733 6.530766 6.170851 26 C 6.159586 6.691776 8.323210 6.587696 4.722709 27 C 5.221374 5.696034 7.002982 5.436117 4.123587 28 C 7.352497 7.803629 9.419786 7.672013 5.972101 29 C 6.582599 6.965239 8.270771 6.703732 5.508379 30 C 7.535454 7.923762 9.398116 7.723668 6.301569 31 C 8.916110 9.246825 10.699518 9.037519 7.718825 32 H 1.093567 2.823435 2.632580 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180640 2.622266 34 H 2.744913 1.089057 2.864841 4.224336 3.064517 35 H 2.166401 4.186604 3.544980 1.090471 2.752860 36 H 2.171145 4.246145 2.707710 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726523 38 H 3.223696 2.422518 2.716318 3.776986 3.753579 39 H 3.747119 3.882958 2.129605 3.621579 4.933986 40 H 5.163910 5.067191 3.424239 5.653256 6.474373 41 H 5.620680 5.709981 3.422457 5.386042 7.020784 42 H 4.985388 2.864713 3.750268 6.271223 5.563176 43 H 4.950675 5.415579 7.178693 5.814337 3.496194 44 H 6.468057 4.457379 4.879946 7.254391 7.021523 45 H 6.339448 6.911467 8.605121 6.862607 4.847033 46 H 4.575704 5.048175 6.140498 4.718306 3.721260 47 H 8.288940 8.730215 10.411787 8.629135 6.866646 48 H 7.048928 7.364344 8.505939 7.056887 6.141199 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627967 6.794393 0.000000 19 C 1.383786 2.782825 7.989662 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503138 4.153023 6.830214 4.224696 4.786062 22 C 6.652387 7.277873 1.367467 8.007326 8.547402 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896799 7.766723 1.475716 9.250554 9.139630 25 C 4.675777 4.180472 7.306994 5.288289 4.842667 26 C 9.120815 9.131344 2.510309 10.486276 10.498651 27 C 8.067673 7.524262 2.483249 9.374599 8.902693 28 C 10.308932 10.119095 3.780646 11.667215 11.499406 29 C 9.385737 8.689205 3.762904 10.674528 10.056100 30 C 10.429296 9.923378 4.269876 11.754472 11.300956 31 C 11.776651 11.142504 5.705296 13.086858 12.509681 32 H 2.753432 3.844325 4.310442 3.981217 4.814153 33 H 4.137565 4.473236 3.609990 5.461309 5.725486 34 H 2.924512 4.163911 4.685062 4.205069 5.162253 35 H 4.573154 3.832828 4.106377 5.595518 4.991233 36 H 3.389143 2.998901 5.355535 4.175109 3.850427 37 H 4.567136 4.625703 4.322653 5.534444 5.580566 38 H 3.998043 2.878850 4.908505 5.047148 4.192689 39 H 3.350037 1.083006 6.583921 3.865787 2.146103 40 H 2.151686 3.865191 8.644957 1.082420 3.409506 41 H 3.838781 2.163384 8.899943 3.399324 1.083099 42 H 3.403212 4.637614 7.079739 4.051965 5.151363 43 H 7.569218 8.314965 2.211930 8.913810 9.571535 44 H 5.560412 4.719850 8.034841 6.055919 5.273249 45 H 9.259951 9.533222 2.740588 10.625851 10.873236 46 H 7.289236 6.552379 2.671270 8.554092 7.922540 47 H 11.249157 11.154623 4.655520 12.615056 12.532640 48 H 9.710404 8.759417 4.630188 10.945415 10.094107 21 22 23 24 25 21 C 0.000000 22 C 6.879726 0.000000 23 C 4.794257 8.841030 0.000000 24 C 7.831686 2.538568 9.780702 0.000000 25 C 2.090241 7.712180 5.337704 8.008303 0.000000 26 C 8.956351 3.033330 11.088180 1.400292 9.210079 27 C 7.899081 3.763336 9.717082 1.400087 7.713735 28 C 9.984884 4.413439 12.185818 2.421514 10.026720 29 C 9.045049 4.946591 10.946908 2.421522 8.666586 30 C 10.026014 5.209402 12.123475 2.794359 9.781392 31 C 11.256999 6.620916 13.394929 4.229802 10.860548 32 H 4.832045 4.222210 4.842538 5.693605 5.970141 33 H 3.240699 3.837326 6.111862 4.603675 3.883706 34 H 2.645462 4.506834 5.150956 5.941784 4.135717 35 H 6.340952 4.877891 5.741588 4.913146 6.511711 36 H 6.021094 5.792350 4.342327 6.410442 6.494740 37 H 6.910492 4.659007 5.957930 5.393335 7.551697 38 H 3.707475 5.653484 5.091710 5.580993 3.188966 39 H 4.605844 7.257929 3.369882 7.385674 4.197511 40 H 4.711243 8.512580 2.161110 9.970309 6.014904 41 H 5.593940 9.417496 2.143793 9.809655 5.321470 42 H 1.080347 6.925077 4.875346 8.200761 3.149627 43 H 7.618102 1.079845 9.810925 2.943214 8.516116 44 H 3.134324 8.550977 5.900637 8.600377 1.080344 45 H 9.173217 2.746521 11.342642 2.161853 9.651723 46 H 7.210061 4.023727 8.801606 2.145956 6.906196 47 H 10.885151 5.077515 13.182006 3.404453 10.989044 48 H 9.312387 5.884859 11.087671 3.404658 8.695683 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805043 6.145934 8.074116 7.524362 8.389760 33 H 5.744758 4.810693 6.817075 6.047996 6.948018 34 H 7.008047 6.345503 8.214032 7.654701 8.499826 35 H 6.208001 4.753268 7.158065 5.933569 7.041443 36 H 7.668578 6.415692 8.736022 7.653725 8.731083 37 H 6.494387 5.650609 7.607802 6.897234 7.785086 38 H 6.940092 5.166847 7.779499 6.241401 7.477357 39 H 8.778624 6.965431 9.658684 8.037775 9.330827 40 H 11.148110 10.201858 12.377762 11.529006 12.553619 41 H 11.191358 9.445581 12.119487 10.520480 11.815851 42 H 9.257227 8.434497 10.368273 9.638390 10.542337 43 H 2.931365 4.299549 4.260164 5.300611 5.284872 44 H 9.805627 8.155469 10.514862 8.988991 10.142712 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261768 3.316124 0.000000 34 H 9.863783 2.595877 1.778730 0.000000 35 H 8.290713 3.058536 4.274443 4.726638 0.000000 36 H 10.018350 2.494292 4.741464 4.533668 1.776111 37 H 9.103971 2.475914 4.896142 4.856740 1.774528 38 H 8.643486 4.034869 2.566636 3.477956 3.475485 39 H 10.481066 4.297684 4.508464 4.620043 3.511440 40 H 13.912677 4.513629 6.141317 4.679871 6.473333 41 H 12.961101 5.788883 6.573286 6.162817 5.545000 42 H 11.821762 4.754463 3.634866 2.541872 6.739237 43 H 6.625171 5.158062 4.668446 5.281213 5.936029 44 H 11.126463 6.907394 4.773586 5.187333 7.119397 45 H 4.584070 6.830936 6.002463 7.062431 6.641833 46 H 4.598855 5.583474 4.264762 5.810347 3.948705 47 H 2.674809 8.949359 7.732892 9.072844 8.159117 48 H 2.675666 8.055528 6.498040 8.157927 6.177763 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975368 4.812362 0.000000 39 H 3.135355 4.678219 2.401712 0.000000 40 H 4.986881 6.192082 6.023745 4.948128 0.000000 41 H 4.510854 6.278304 4.741084 2.495395 4.297308 42 H 6.247471 7.042230 4.523975 5.261196 4.306509 43 H 6.831426 5.626112 6.641816 8.315984 9.351587 44 H 7.182069 8.308154 3.713296 4.573602 6.813158 45 H 7.950673 6.658829 7.493787 9.290991 11.200003 46 H 5.620725 5.092378 4.207774 5.937768 9.433582 47 H 9.705365 8.495265 8.826163 10.719881 13.288439 48 H 7.922210 7.343369 6.295818 8.002685 11.857127 41 42 43 44 45 41 H 0.000000 42 H 6.049607 0.000000 43 H 10.460687 7.595457 0.000000 44 H 5.553264 4.165320 9.357855 0.000000 45 H 11.635332 9.351994 2.297323 10.328873 0.000000 46 H 8.421683 7.814547 4.764748 7.318267 4.294074 47 H 13.172888 11.222033 4.718020 11.487202 2.455937 48 H 10.455785 9.999500 6.316574 8.894833 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833375 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6010267962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5588878957 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3059 371. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1635 850. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.34D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000392 -0.000002873 -0.000001892 2 9 0.000000287 -0.000001905 -0.000000396 3 9 -0.000000242 0.000001555 0.000000158 4 8 -0.000000205 0.000001381 0.000000467 5 7 0.000000061 -0.000000775 0.000002563 6 7 -0.000000070 -0.000000307 -0.000001239 7 7 0.000000003 0.000000447 0.000003270 8 7 0.000000180 -0.000000672 0.000004528 9 7 -0.000000241 0.000001688 -0.000000177 10 6 -0.000000016 0.000000126 0.000000121 11 6 0.000000060 -0.000000298 -0.000001449 12 6 0.000000167 -0.000001124 0.000001147 13 6 -0.000000056 0.000000517 0.000000102 14 6 -0.000000160 0.000000950 -0.000002535 15 6 0.000000199 -0.000000997 -0.000001529 16 6 0.000000089 -0.000000514 -0.000000126 17 6 -0.000000292 0.000001928 0.000000336 18 6 0.000000153 -0.000001250 -0.000001414 19 6 -0.000000027 -0.000000196 -0.000000172 20 6 -0.000000346 0.000002281 0.000000398 21 6 0.000000238 -0.000001346 0.000003360 22 6 0.000000346 -0.000002597 -0.000001631 23 6 -0.000000122 0.000001210 0.000000159 24 6 0.000000104 -0.000000623 -0.000001130 25 6 -0.000000032 0.000000408 0.000004512 26 6 0.000000248 -0.000001336 -0.000001474 27 6 -0.000000115 0.000000769 -0.000000601 28 6 0.000000070 -0.000000741 -0.000001325 29 6 -0.000000069 0.000001337 -0.000000244 30 6 -0.000000026 0.000000601 -0.000000678 31 6 -0.000000329 0.000001144 -0.000000291 32 1 0.000000151 -0.000001164 -0.000001811 33 1 0.000000187 -0.000001196 0.000001308 34 1 0.000000306 -0.000002107 0.000000825 35 1 -0.000000287 0.000001768 -0.000002215 36 1 -0.000000238 0.000001415 -0.000002547 37 1 -0.000000120 0.000000576 -0.000003645 38 1 -0.000000175 0.000001485 0.000001526 39 1 -0.000000397 0.000002738 0.000000553 40 1 0.000000156 -0.000001036 -0.000000319 41 1 -0.000000481 0.000003389 0.000000602 42 1 0.000000367 -0.000002372 0.000002963 43 1 0.000000498 -0.000003529 -0.000001788 44 1 -0.000000138 0.000001288 0.000005285 45 1 0.000000330 -0.000002417 -0.000001941 46 1 -0.000000211 0.000001346 -0.000000296 47 1 0.000000167 -0.000001378 -0.000001487 48 1 -0.000000363 0.000002405 0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005285 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000052 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 2.46D-11 DEPred=-3.87D-12 R=-6.34D+00 Trust test=-6.34D+00 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-7.10544675D-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: 0.25000 0.75000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 0.00000 -0.00000 3.24297 R3 2.55662 0.00000 -0.00000 0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 -0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 -0.00000 0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 0.00000 2.73865 R9 2.53404 0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 -0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 0.00000 -0.00000 2.56091 R15 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 -0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 -0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 -0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 0.00000 2.05802 R24 2.63369 0.00000 -0.00000 0.00000 -0.00000 2.63369 R25 2.63583 0.00000 -0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 -0.00000 0.00000 0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 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3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 0.00000 -0.00000 0.00000 -0.00000 0.00088 D117 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 0.00000 -0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 -0.00000 0.00000 -0.00525 D121 0.00344 0.00000 -0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 0.00000 -0.00000 0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-9.073405D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758885 -1.708875 2.595367 2 9 0 -3.549899 -0.981864 1.771364 3 9 0 -6.992976 -0.952897 -1.393273 4 8 0 -0.814895 0.231198 -1.270366 5 7 0 -2.111728 2.017694 0.699434 6 7 0 1.553706 -1.055946 0.250853 7 7 0 -1.843997 2.724645 -0.423022 8 7 0 -3.651469 3.571098 0.626988 9 7 0 8.626131 1.001718 -1.667487 10 6 0 -1.512631 -0.224614 -0.138026 11 6 0 -0.879756 -1.584675 0.284826 12 6 0 -1.359978 0.815570 0.999491 13 6 0 -2.998399 -0.432617 -0.467548 14 6 0 -0.817422 -2.562690 -0.892873 15 6 0 0.487348 -1.413737 0.896258 16 6 0 -3.943222 -0.796312 0.490264 17 6 0 -3.470653 -0.255249 -1.767947 18 6 0 2.655984 -0.987363 1.076717 19 6 0 -5.286857 -0.977080 0.213082 20 6 0 -4.810288 -0.426556 -2.099268 21 6 0 -3.195491 2.528521 1.301665 22 6 0 2.413458 -1.305267 2.384418 23 6 0 -5.696581 -0.784504 -1.096945 24 6 0 3.950457 -0.574592 0.500785 25 6 0 -2.794222 3.643729 -0.420079 26 6 0 5.148904 -0.723967 1.209466 27 6 0 3.985167 -0.018184 -0.783524 28 6 0 6.353261 -0.318263 0.657507 29 6 0 5.184385 0.388995 -1.346562 30 6 0 6.374173 0.241654 -0.625174 31 6 0 7.619622 0.661812 -1.202082 32 1 0 -1.533292 -2.001975 1.055954 33 1 0 -0.304793 1.077921 1.097333 34 1 0 -1.724109 0.427693 1.949757 35 1 0 -0.155896 -2.177025 -1.669257 36 1 0 -1.812400 -2.713207 -1.318439 37 1 0 -0.436368 -3.529171 -0.554815 38 1 0 -1.006736 1.179332 -1.369368 39 1 0 -2.756416 0.018045 -2.534809 40 1 0 -5.984388 -1.255950 0.992385 41 1 0 -5.164701 -0.286469 -3.113108 42 1 0 -3.603704 2.118382 2.213968 43 1 0 3.097933 -1.312027 3.219590 44 1 0 -2.863459 4.390511 -1.197682 45 1 0 5.150329 -1.171938 2.196984 46 1 0 3.058053 0.092310 -1.333332 47 1 0 7.277073 -0.438568 1.211717 48 1 0 5.203455 0.821571 -2.340416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446700 0.000000 3 F 8.750548 4.676596 0.000000 4 O 4.602669 4.266602 6.291730 0.000000 5 N 5.071715 3.494956 6.085262 2.958624 0.000000 6 N 2.560235 5.325808 8.703996 3.095338 4.804571 7 N 5.961691 4.632887 6.401381 2.827423 1.353280 8 N 7.155686 4.695676 5.976090 4.775043 2.188404 9 N 9.349482 12.806874 15.743323 9.480738 11.042471 10 C 3.851526 2.893036 5.669234 1.405986 2.467428 11 C 2.835342 3.114938 6.370763 2.391699 3.829715 12 C 3.661861 2.936378 6.370515 2.406420 1.449229 13 C 5.012730 2.370349 4.133316 2.419268 2.855181 14 C 3.921933 4.130811 6.401508 2.819276 5.019023 15 C 1.745798 4.153515 7.836427 3.015943 4.309136 16 C 5.232020 1.352905 3.587928 3.733902 3.364038 17 C 6.248242 3.613997 3.610243 2.745408 3.619519 18 C 2.534929 6.244642 9.960144 4.363564 5.648344 19 C 6.539251 2.333515 2.343459 4.864052 4.391657 20 C 7.395919 4.108375 2.353634 4.133144 4.592311 21 C 5.938542 3.559358 5.814108 4.190498 1.340958 22 C 1.716104 6.003503 10.142787 5.112772 5.861617 23 C 7.494042 3.588090 1.340451 4.989246 4.891877 24 C 3.982462 7.618109 11.112574 5.147315 6.596173 25 C 7.097031 5.173933 6.301238 4.035603 2.088803 26 C 4.707763 8.720746 12.419820 6.529074 7.777765 27 C 4.968323 8.014571 11.034722 4.831128 6.596673 28 C 6.081623 9.987673 13.517785 7.443189 8.781486 29 C 6.286884 9.374883 12.251163 6.001839 7.750615 30 C 6.760762 10.282392 13.442381 7.217970 8.770372 31 C 8.192099 11.674813 14.702784 8.445778 10.007665 32 H 2.776648 2.370472 6.075148 3.303774 4.076694 33 H 3.337926 3.902274 7.420184 2.565763 2.075214 34 H 3.338711 2.313479 6.390840 3.351786 2.059529 35 H 4.386685 4.978508 6.951282 2.528425 5.199197 36 H 4.789370 3.945039 5.471989 3.109156 5.151973 37 H 3.829589 4.646929 7.094315 3.846515 5.928549 38 H 5.213279 4.582865 6.354687 0.972400 2.490743 39 H 6.454323 4.491387 4.493804 2.326747 3.856753 40 H 6.945964 2.570733 2.607769 5.835693 5.079376 41 H 8.348580 5.191265 2.597027 4.752314 5.400490 42 H 5.815972 3.132143 5.825127 4.845565 2.128366 43 H 2.453221 6.811757 11.101078 6.152356 6.676736 44 H 8.044321 6.176476 6.755973 4.637001 3.129602 45 H 4.442048 8.712706 12.664825 7.040967 8.071796 46 H 4.895418 7.379567 10.105407 3.875949 5.879276 47 H 6.783432 10.855031 14.514986 8.490541 9.718295 48 H 7.107694 9.837699 12.361179 6.141179 8.011449 6 7 8 9 10 6 N 0.000000 7 N 5.127511 0.000000 8 N 6.974587 2.255207 0.000000 9 N 7.611387 10.683669 12.751699 0.000000 10 C 3.200745 2.981469 4.423494 10.326551 0.000000 11 C 2.490471 4.472253 5.863571 10.043050 1.558557 12 C 3.542963 2.429482 3.603141 10.337785 1.548945 13 C 4.650409 3.361983 4.201696 11.773992 1.536020 14 C 3.033255 5.406527 6.925688 10.123524 2.553372 15 C 1.296797 4.929693 6.484666 8.868314 2.546306 16 C 5.508262 4.199759 4.379278 12.879342 2.574754 17 C 5.473651 3.651658 4.517670 12.162329 2.547829 18 C 1.379048 6.023127 7.795242 6.865111 4.408485 19 C 6.841122 5.095163 4.850952 14.178273 3.864487 20 C 6.813194 4.640986 4.975598 13.519015 3.842108 21 C 6.042143 2.199896 1.322903 12.284045 3.533338 22 C 2.313750 6.499834 7.978148 7.767717 4.790064 23 C 7.379492 5.254588 5.111330 14.444936 4.328791 24 C 2.457353 6.731574 8.659790 5.389628 5.511434 25 C 6.437513 1.321988 1.355175 11.788161 4.084863 26 C 3.735586 7.966092 9.809864 4.831766 6.814774 27 C 2.838817 6.452304 8.555156 4.833234 5.539410 28 C 4.872912 8.810328 10.734183 3.509115 7.906573 29 C 4.221542 7.463669 9.596510 3.510561 6.832796 30 C 5.068342 8.587458 10.637980 2.595271 7.915580 31 C 6.469702 9.717114 11.783333 1.159827 9.236667 32 H 3.327570 4.962342 5.977443 10.938610 2.141267 33 H 2.953631 2.718884 4.199690 9.349409 2.163696 34 H 3.978886 3.304609 3.917324 10.979136 2.197513 35 H 2.804706 5.331900 7.108635 9.339615 2.827952 36 H 4.066923 5.511171 6.830764 11.085371 2.770619 37 H 3.275109 6.411631 7.883359 10.192934 3.500308 38 H 3.765295 1.996139 4.086636 9.639116 1.934735 39 H 5.243140 3.552160 4.839656 11.457846 2.711172 40 H 7.577119 5.915349 5.373678 15.021294 4.726319 41 H 7.552835 5.227853 5.582026 13.926102 4.710898 42 H 6.366244 3.227668 2.152016 12.879500 3.923530 43 H 3.356132 7.347518 8.724731 7.732911 5.806321 44 H 7.160552 2.101074 2.149842 11.988133 4.924123 45 H 4.091036 8.424274 10.120916 5.633837 7.123534 46 H 2.468034 5.638081 7.807850 5.651741 4.735014 47 H 5.836210 9.791436 11.655573 3.490587 8.895307 48 H 4.853906 7.547495 9.735249 3.492850 7.144987 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078111 0.000000 15 C 1.507330 2.897081 3.869496 2.494696 0.000000 16 C 3.169944 3.087171 1.393689 3.847568 4.491770 17 C 3.562864 3.641472 1.394819 3.623489 4.909771 18 C 3.672238 4.402781 5.887661 4.292492 2.217508 19 C 4.449366 4.387758 2.448824 4.869614 5.830853 20 C 4.740699 4.801023 2.438337 4.686303 6.165440 21 C 4.828558 2.528758 3.455040 6.032548 5.410088 22 C 3.915560 4.544755 6.179274 4.770780 2.436449 23 C 5.074580 5.075569 2.792874 5.197093 6.527616 24 C 4.939419 5.511985 7.017437 5.350466 3.585204 25 C 5.612333 3.474294 4.081733 6.530766 6.170852 26 C 6.159587 6.691772 8.323209 6.587699 4.722709 27 C 5.221373 5.696039 7.002984 5.436113 4.123587 28 C 7.352497 7.803626 9.419786 7.672016 5.972101 29 C 6.582598 6.965243 8.270772 6.703728 5.508379 30 C 7.535454 7.923762 9.398117 7.723668 6.301570 31 C 8.916110 9.246825 10.699518 9.037518 7.718825 32 H 1.093567 2.823435 2.632580 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180640 2.622266 34 H 2.744913 1.089057 2.864841 4.224336 3.064517 35 H 2.166401 4.186604 3.544980 1.090471 2.752860 36 H 2.171145 4.246145 2.707710 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726523 38 H 3.223696 2.422518 2.716318 3.776985 3.753579 39 H 3.747119 3.882957 2.129605 3.621580 4.933986 40 H 5.163910 5.067190 3.424239 5.653256 6.474373 41 H 5.620681 5.709981 3.422457 5.386043 7.020784 42 H 4.985390 2.864713 3.750270 6.271225 5.563176 43 H 4.950675 5.415578 7.178692 5.814338 3.496194 44 H 6.468057 4.457379 4.879946 7.254391 7.021523 45 H 6.339450 6.911460 8.605121 6.862613 4.847035 46 H 4.575702 5.048184 6.140500 4.718298 3.721259 47 H 8.288941 8.730209 10.411787 8.629139 6.866646 48 H 7.048927 7.364351 8.505941 7.056881 6.141199 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627967 6.794394 0.000000 19 C 1.383786 2.782825 7.989662 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503140 4.153024 6.830213 4.224697 4.786063 22 C 6.652386 7.277873 1.367467 8.007326 8.547402 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896799 7.766724 1.475716 9.250554 9.139630 25 C 4.675777 4.180471 7.306994 5.288289 4.842666 26 C 9.120814 9.131344 2.510309 10.486275 10.498651 27 C 8.067674 7.524263 2.483249 9.374600 8.902694 28 C 10.308931 10.119095 3.780646 11.667215 11.499407 29 C 9.385739 8.689206 3.762904 10.674529 10.056101 30 C 10.429296 9.923379 4.269876 11.754472 11.300957 31 C 11.776651 11.142504 5.705296 13.086858 12.509682 32 H 2.753432 3.844325 4.310442 3.981217 4.814153 33 H 4.137565 4.473236 3.609990 5.461309 5.725486 34 H 2.924512 4.163910 4.685061 4.205069 5.162252 35 H 4.573154 3.832829 4.106377 5.595519 4.991234 36 H 3.389143 2.998902 5.355536 4.175110 3.850428 37 H 4.567136 4.625704 4.322653 5.534444 5.580567 38 H 3.998043 2.878850 4.908505 5.047148 4.192689 39 H 3.350037 1.083006 6.583922 3.865787 2.146103 40 H 2.151686 3.865191 8.644957 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403215 4.637616 7.079738 4.051967 5.151366 43 H 7.569217 8.314964 2.211930 8.913809 9.571535 44 H 5.560412 4.719849 8.034841 6.055918 5.273247 45 H 9.259949 9.533222 2.740588 10.625850 10.873236 46 H 7.289239 6.552381 2.671270 8.554094 7.922542 47 H 11.249155 11.154623 4.655520 12.615055 12.532640 48 H 9.710406 8.759418 4.630188 10.945417 10.094108 21 22 23 24 25 21 C 0.000000 22 C 6.879724 0.000000 23 C 4.794258 8.841030 0.000000 24 C 7.831686 2.538568 9.780702 0.000000 25 C 2.090242 7.712179 5.337703 8.008304 0.000000 26 C 8.956345 3.033330 11.088180 1.400292 9.210073 27 C 7.899087 3.763337 9.717083 1.400087 7.713742 28 C 9.984878 4.413439 12.185818 2.421514 10.026716 29 C 9.045054 4.946592 10.946909 2.421522 8.666593 30 C 10.026013 5.209402 12.123476 2.794359 9.781393 31 C 11.256999 6.620916 13.394929 4.229802 10.860549 32 H 4.832046 4.222210 4.842538 5.693605 5.970141 33 H 3.240698 3.837325 6.111861 4.603675 3.883705 34 H 2.645462 4.506833 5.150956 5.941784 4.135717 35 H 6.340953 4.877891 5.741589 4.913146 6.511711 36 H 6.021096 5.792350 4.342328 6.410442 6.494741 37 H 6.910493 4.659008 5.957930 5.393335 7.551697 38 H 3.707476 5.653483 5.091710 5.580993 3.188966 39 H 4.605845 7.257930 3.369882 7.385675 4.197511 40 H 4.711244 8.512579 2.161110 9.970309 6.014904 41 H 5.593942 9.417497 2.143793 9.809656 5.321469 42 H 1.080347 6.925075 4.875349 8.200759 3.149627 43 H 7.618099 1.079845 9.810924 2.943214 8.516115 44 H 3.134324 8.550976 5.900636 8.600378 1.080344 45 H 9.173206 2.746520 11.342642 2.161853 9.651713 46 H 7.210073 4.023728 8.801607 2.145956 6.906210 47 H 10.885142 5.077514 13.182006 3.404453 10.989036 48 H 9.312397 5.884860 11.087672 3.404658 8.695695 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805044 6.145933 8.074117 7.524361 8.389760 33 H 5.744753 4.810699 6.817071 6.048001 6.948019 34 H 7.008043 6.345507 8.214028 7.654705 8.499826 35 H 6.208005 4.753263 7.158068 5.933565 7.041443 36 H 7.668581 6.415688 8.736025 7.653721 8.731082 37 H 6.494392 5.650603 7.607807 6.897229 7.785085 38 H 6.940089 5.166851 7.779497 6.241405 7.477358 39 H 8.778625 6.965432 9.658685 8.037777 9.330828 40 H 11.148109 10.201860 12.377761 11.529007 12.553619 41 H 11.191359 9.445582 12.119488 10.520481 11.815852 42 H 9.257220 8.434502 10.368267 9.638395 10.542337 43 H 2.931364 4.299551 4.260163 5.300613 5.284873 44 H 9.805622 8.155477 10.514857 8.988999 10.142713 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261768 3.316124 0.000000 34 H 9.863783 2.595877 1.778730 0.000000 35 H 8.290713 3.058536 4.274443 4.726638 0.000000 36 H 10.018350 2.494292 4.741464 4.533668 1.776111 37 H 9.103970 2.475914 4.896142 4.856741 1.774528 38 H 8.643487 4.034869 2.566636 3.477956 3.475485 39 H 10.481066 4.297684 4.508463 4.620043 3.511440 40 H 13.912677 4.513629 6.141316 4.679871 6.473333 41 H 12.961102 5.788883 6.573285 6.162816 5.545001 42 H 11.821761 4.754465 3.634865 2.541872 6.739239 43 H 6.625172 5.158062 4.668445 5.281211 5.936030 44 H 11.126465 6.907394 4.773586 5.187333 7.119397 45 H 4.584070 6.830937 6.002454 7.062424 6.641840 46 H 4.598855 5.583473 4.264774 5.810355 3.948695 47 H 2.674809 8.949360 7.732886 9.072838 8.159122 48 H 2.675666 8.055526 6.498048 8.157933 6.177756 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975368 4.812362 0.000000 39 H 3.135356 4.678219 2.401712 0.000000 40 H 4.986881 6.192082 6.023745 4.948128 0.000000 41 H 4.510855 6.278305 4.741084 2.495395 4.297308 42 H 6.247473 7.042232 4.523976 5.261197 4.306512 43 H 6.831426 5.626113 6.641816 8.315985 9.351585 44 H 7.182069 8.308154 3.713296 4.573601 6.813158 45 H 7.950680 6.658839 7.493784 9.290992 11.200002 46 H 5.620717 5.092366 4.207782 5.937770 9.433584 47 H 9.705369 8.495272 8.826160 10.719881 13.288438 48 H 7.922204 7.343360 6.295824 8.002686 11.857128 41 42 43 44 45 41 H 0.000000 42 H 6.049609 0.000000 43 H 10.460687 7.595454 0.000000 44 H 5.553262 4.165320 9.357854 0.000000 45 H 11.635333 9.351983 2.297320 10.328863 0.000000 46 H 8.421684 7.814558 4.764751 7.318282 4.294074 47 H 13.172889 11.222023 4.718018 11.487194 2.455936 48 H 10.455786 9.999509 6.316576 8.894846 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833375 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6010021761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5588632804 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3450 3027. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000388 -0.000002836 -0.000001878 2 9 0.000000286 -0.000001888 -0.000000390 3 9 -0.000000219 0.000001548 0.000000163 4 8 -0.000000185 0.000001347 0.000000482 5 7 0.000000153 -0.000000775 0.000002617 6 7 -0.000000107 -0.000000337 -0.000001275 7 7 0.000000016 0.000000511 0.000003276 8 7 0.000000157 -0.000000712 0.000004502 9 7 -0.000000145 0.000001720 -0.000000214 10 6 -0.000000007 0.000000138 0.000000104 11 6 0.000000074 -0.000000318 -0.000001444 12 6 0.000000189 -0.000001138 0.000001171 13 6 -0.000000037 0.000000528 0.000000110 14 6 -0.000000152 0.000000954 -0.000002533 15 6 0.000000220 -0.000000980 -0.000001545 16 6 0.000000048 -0.000000524 -0.000000121 17 6 -0.000000314 0.000001919 0.000000312 18 6 0.000000102 -0.000001230 -0.000001428 19 6 -0.000000011 -0.000000190 -0.000000159 20 6 -0.000000345 0.000002271 0.000000406 21 6 0.000000143 -0.000001318 0.000003315 22 6 0.000000348 -0.000002644 -0.000001594 23 6 -0.000000145 0.000001210 0.000000140 24 6 0.000000116 -0.000000614 -0.000001117 25 6 -0.000000048 0.000000420 0.000004517 26 6 0.000000313 -0.000001453 -0.000001476 27 6 -0.000000110 0.000000896 -0.000000622 28 6 0.000000127 -0.000000771 -0.000001525 29 6 0.000000055 0.000001446 -0.000000137 30 6 0.000000091 0.000000640 -0.000000717 31 6 -0.000000673 0.000001024 -0.000000143 32 1 0.000000145 -0.000001151 -0.000001815 33 1 0.000000186 -0.000001202 0.000001306 34 1 0.000000310 -0.000002112 0.000000829 35 1 -0.000000287 0.000001765 -0.000002218 36 1 -0.000000234 0.000001416 -0.000002545 37 1 -0.000000123 0.000000578 -0.000003640 38 1 -0.000000196 0.000001486 0.000001531 39 1 -0.000000390 0.000002734 0.000000552 40 1 0.000000152 -0.000001032 -0.000000319 41 1 -0.000000477 0.000003380 0.000000602 42 1 0.000000377 -0.000002387 0.000002951 43 1 0.000000508 -0.000003534 -0.000001786 44 1 -0.000000131 0.000001286 0.000005289 45 1 0.000000328 -0.000002509 -0.000001984 46 1 -0.000000244 0.000001429 -0.000000256 47 1 0.000000144 -0.000001472 -0.000001525 48 1 -0.000000399 0.000002479 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005289 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000102 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -2.68D-11 DEPred=-9.07D-12 R= 2.96D+00 Trust test= 2.96D+00 RLast= 2.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.41124405D-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: 0.35905 0.64095 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 -0.00000 0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 -0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 -0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 -0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 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0.00299 D80 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 D81 0.00061 0.00000 -0.00000 0.00000 0.00000 0.00061 D82 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D83 3.13442 -0.00000 -0.00000 -0.00000 -0.00000 3.13442 D84 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D85 0.00341 -0.00000 -0.00000 0.00000 0.00000 0.00341 D86 -3.12311 0.00000 0.00000 0.00000 0.00000 -3.12310 D87 3.13051 -0.00000 -0.00000 -0.00000 -0.00000 3.13051 D88 0.00399 0.00000 0.00000 -0.00000 -0.00000 0.00399 D89 -2.92814 0.00000 0.00001 0.00000 0.00001 -2.92814 D90 0.21515 0.00000 0.00001 0.00000 0.00001 0.21515 D91 0.22847 0.00000 0.00001 0.00000 0.00001 0.22847 D92 -2.91143 0.00000 0.00001 0.00000 0.00001 -2.91142 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 D95 -0.00150 -0.00000 -0.00000 0.00000 0.00000 -0.00150 D96 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 D97 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D98 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00193 -0.00000 -0.00000 -0.00000 -0.00000 -0.00193 D100 3.13912 -0.00000 -0.00000 0.00000 0.00000 3.13912 D101 -3.13027 -0.00000 0.00000 0.00000 0.00000 -3.13027 D102 0.02489 0.00000 0.00000 0.00000 0.00000 0.02489 D103 0.00963 -0.00000 0.00000 0.00000 0.00000 0.00963 D104 -3.11839 0.00000 0.00000 -0.00000 0.00000 -3.11839 D105 3.13232 -0.00000 -0.00000 -0.00000 -0.00000 3.13232 D106 -0.00718 0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D107 -0.00762 -0.00000 -0.00000 -0.00000 -0.00000 -0.00762 D108 3.13607 0.00000 -0.00000 -0.00000 -0.00000 3.13607 D109 -0.00514 0.00000 -0.00000 0.00000 -0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 -0.00000 -0.00000 -3.13997 D111 3.12309 0.00000 -0.00000 0.00000 -0.00000 3.12309 D112 -0.01174 -0.00000 -0.00000 -0.00000 -0.00000 -0.01174 D113 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D114 -3.13860 0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D115 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D116 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 0.00000 0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 0.00000 0.00000 -0.00525 D121 0.00344 -0.00000 -0.00000 0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.262932D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758885 -1.708876 2.595368 2 9 0 -3.549899 -0.981861 1.771365 3 9 0 -6.992976 -0.952897 -1.393272 4 8 0 -0.814895 0.231197 -1.270367 5 7 0 -2.111727 2.017694 0.699432 6 7 0 1.553706 -1.055946 0.250853 7 7 0 -1.843996 2.724644 -0.423025 8 7 0 -3.651467 3.571099 0.626985 9 7 0 8.626130 1.001722 -1.667486 10 6 0 -1.512631 -0.224614 -0.138026 11 6 0 -0.879756 -1.584675 0.284827 12 6 0 -1.359977 0.815571 0.999489 13 6 0 -2.998399 -0.432618 -0.467548 14 6 0 -0.817423 -2.562692 -0.892871 15 6 0 0.487348 -1.413737 0.896259 16 6 0 -3.943222 -0.796310 0.490264 17 6 0 -3.470653 -0.255251 -1.767947 18 6 0 2.655984 -0.987364 1.076717 19 6 0 -5.286857 -0.977079 0.213083 20 6 0 -4.810288 -0.426558 -2.099268 21 6 0 -3.195489 2.528523 1.301663 22 6 0 2.413458 -1.305268 2.384419 23 6 0 -5.696580 -0.784505 -1.096944 24 6 0 3.950457 -0.574592 0.500785 25 6 0 -2.794221 3.643728 -0.420083 26 6 0 5.148905 -0.723975 1.209463 27 6 0 3.985165 -0.018176 -0.783520 28 6 0 6.353261 -0.318270 0.657504 29 6 0 5.184383 0.389005 -1.346557 30 6 0 6.374172 0.241657 -0.625173 31 6 0 7.619620 0.661815 -1.202081 32 1 0 -1.533293 -2.001974 1.055956 33 1 0 -0.304792 1.077921 1.097331 34 1 0 -1.724108 0.427694 1.949756 35 1 0 -0.155897 -2.177028 -1.669255 36 1 0 -1.812401 -2.713208 -1.318436 37 1 0 -0.436370 -3.529173 -0.554811 38 1 0 -1.006735 1.179331 -1.369370 39 1 0 -2.756415 0.018041 -2.534809 40 1 0 -5.984388 -1.255948 0.992387 41 1 0 -5.164701 -0.286473 -3.113108 42 1 0 -3.603701 2.118385 2.213967 43 1 0 3.097934 -1.312027 3.219590 44 1 0 -2.863458 4.390510 -1.197686 45 1 0 5.150331 -1.171952 2.196978 46 1 0 3.058050 0.092323 -1.333325 47 1 0 7.277074 -0.438580 1.211711 48 1 0 5.203452 0.821587 -2.340409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446701 0.000000 3 F 8.750549 4.676596 0.000000 4 O 4.602669 4.266601 6.291731 0.000000 5 N 5.071717 3.494955 6.085262 2.958624 0.000000 6 N 2.560235 5.325807 8.703995 3.095337 4.804569 7 N 5.961693 4.632886 6.401381 2.827423 1.353280 8 N 7.155688 4.695676 5.976091 4.775043 2.188404 9 N 9.349481 12.806872 15.743322 9.480736 11.042466 10 C 3.851527 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114938 6.370763 2.391699 3.829715 12 C 3.661862 2.936377 6.370515 2.406420 1.449229 13 C 5.012731 2.370349 4.133316 2.419268 2.855181 14 C 3.921933 4.130811 6.401507 2.819277 5.019023 15 C 1.745798 4.153515 7.836426 3.015943 4.309136 16 C 5.232021 1.352905 3.587928 3.733902 3.364037 17 C 6.248242 3.613997 3.610243 2.745409 3.619519 18 C 2.534929 6.244641 9.960144 4.363564 5.648344 19 C 6.539251 2.333515 2.343459 4.864052 4.391657 20 C 7.395920 4.108375 2.353634 4.133145 4.592311 21 C 5.938543 3.559357 5.814110 4.190498 1.340958 22 C 1.716104 6.003503 10.142786 5.112772 5.861618 23 C 7.494042 3.588090 1.340451 4.989247 4.891877 24 C 3.982462 7.618108 11.112573 5.147314 6.596172 25 C 7.097033 5.173932 6.301239 4.035602 2.088803 26 C 4.707764 8.720747 12.419819 6.529074 7.777767 27 C 4.968323 8.014568 11.034721 4.831126 6.596666 28 C 6.081624 9.987673 13.517784 7.443189 8.781487 29 C 6.286884 9.374881 12.251161 6.001836 7.750608 30 C 6.760762 10.282391 13.442380 7.217968 8.770369 31 C 8.192099 11.674811 14.702783 8.445776 10.007661 32 H 2.776648 2.370472 6.075148 3.303774 4.076693 33 H 3.337927 3.902274 7.420184 2.565763 2.075214 34 H 3.338712 2.313478 6.390840 3.351786 2.059529 35 H 4.386684 4.978508 6.951282 2.528426 5.199197 36 H 4.789369 3.945039 5.471988 3.109156 5.151973 37 H 3.829588 4.646930 7.094314 3.846516 5.928549 38 H 5.213280 4.582864 6.354687 0.972400 2.490743 39 H 6.454324 4.491387 4.493804 2.326747 3.856754 40 H 6.945964 2.570733 2.607769 5.835693 5.079376 41 H 8.348581 5.191265 2.597027 4.752315 5.400491 42 H 5.815974 3.132143 5.825129 4.845565 2.128366 43 H 2.453221 6.811758 11.101078 6.152356 6.676737 44 H 8.044323 6.176474 6.755973 4.637001 3.129602 45 H 4.442049 8.712707 12.664825 7.040967 8.071801 46 H 4.895417 7.379564 10.105405 3.875945 5.879265 47 H 6.783432 10.855032 14.514985 8.490540 9.718298 48 H 7.107693 9.837695 12.361178 6.141176 8.011438 6 7 8 9 10 6 N 0.000000 7 N 5.127509 0.000000 8 N 6.974586 2.255207 0.000000 9 N 7.611386 10.683664 12.751693 0.000000 10 C 3.200744 2.981468 4.423494 10.326549 0.000000 11 C 2.490471 4.472253 5.863571 10.043049 1.558557 12 C 3.542962 2.429482 3.603141 10.337782 1.548945 13 C 4.650408 3.361983 4.201696 11.773990 1.536020 14 C 3.033255 5.406526 6.925688 10.123525 2.553373 15 C 1.296797 4.929693 6.484666 8.868314 2.546306 16 C 5.508261 4.199758 4.379278 12.879340 2.574754 17 C 5.473650 3.651658 4.517671 12.162328 2.547829 18 C 1.379048 6.023126 7.795241 6.865111 4.408485 19 C 6.841122 5.095162 4.850953 14.178272 3.864487 20 C 6.813194 4.640986 4.975599 13.519014 3.842108 21 C 6.042141 2.199896 1.322903 12.284040 3.533338 22 C 2.313750 6.499834 7.978148 7.767716 4.790064 23 C 7.379491 5.254588 5.111331 14.444935 4.328791 24 C 2.457353 6.731572 8.659788 5.389627 5.511433 25 C 6.437512 1.321988 1.355175 11.788155 4.084863 26 C 3.735585 7.966094 9.809866 4.831765 6.814774 27 C 2.838818 6.452297 8.555148 4.833233 5.539408 28 C 4.872911 8.810329 10.734184 3.509115 7.906573 29 C 4.221543 7.463661 9.596501 3.510561 6.832794 30 C 5.068342 8.587455 10.637975 2.595271 7.915578 31 C 6.469702 9.717110 11.783328 1.159827 9.236665 32 H 3.327570 4.962342 5.977443 10.938610 2.141267 33 H 2.953630 2.718884 4.199690 9.349405 2.163696 34 H 3.978885 3.304609 3.917324 10.979133 2.197513 35 H 2.804707 5.331900 7.108635 9.339617 2.827952 36 H 4.066923 5.511170 6.830765 11.085372 2.770619 37 H 3.275110 6.411631 7.883360 10.192937 3.500308 38 H 3.765294 1.996138 4.086636 9.639113 1.934735 39 H 5.243139 3.552160 4.839657 11.457845 2.711172 40 H 7.577119 5.915348 5.373679 15.021292 4.726319 41 H 7.552835 5.227854 5.582028 13.926101 4.710898 42 H 6.366242 3.227668 2.152016 12.879494 3.923530 43 H 3.356132 7.347519 8.724731 7.732910 5.806321 44 H 7.160550 2.101074 2.149841 11.988128 4.924123 45 H 4.091036 8.424280 10.120922 5.633837 7.123535 46 H 2.468035 5.638069 7.807837 5.651741 4.735010 47 H 5.836209 9.791439 11.655576 3.490587 8.895307 48 H 4.853907 7.547484 9.735236 3.492850 7.144984 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078111 0.000000 15 C 1.507329 2.897081 3.869496 2.494696 0.000000 16 C 3.169944 3.087171 1.393689 3.847568 4.491770 17 C 3.562864 3.641472 1.394819 3.623488 4.909771 18 C 3.672237 4.402781 5.887660 4.292492 2.217508 19 C 4.449366 4.387758 2.448824 4.869614 5.830853 20 C 4.740699 4.801024 2.438337 4.686302 6.165440 21 C 4.828558 2.528758 3.455041 6.032549 5.410088 22 C 3.915560 4.544755 6.179274 4.770779 2.436449 23 C 5.074580 5.075569 2.792874 5.197093 6.527616 24 C 4.939419 5.511984 7.017437 5.350467 3.585204 25 C 5.612333 3.474294 4.081732 6.530766 6.170852 26 C 6.159587 6.691773 8.323209 6.587698 4.722709 27 C 5.221374 5.696033 7.002982 5.436117 4.123587 28 C 7.352497 7.803627 9.419786 7.672015 5.972101 29 C 6.582599 6.965238 8.270770 6.703732 5.508379 30 C 7.535454 7.923759 9.398115 7.723670 6.301570 31 C 8.916110 9.246822 10.699516 9.037520 7.718825 32 H 1.093567 2.823435 2.632580 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180640 2.622266 34 H 2.744913 1.089057 2.864841 4.224336 3.064517 35 H 2.166401 4.186604 3.544980 1.090471 2.752860 36 H 2.171145 4.246145 2.707710 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726523 38 H 3.223697 2.422518 2.716318 3.776986 3.753580 39 H 3.747119 3.882958 2.129605 3.621579 4.933986 40 H 5.163910 5.067190 3.424239 5.653256 6.474373 41 H 5.620680 5.709981 3.422457 5.386042 7.020784 42 H 4.985390 2.864713 3.750271 6.271225 5.563176 43 H 4.950675 5.415578 7.178692 5.814337 3.496194 44 H 6.468056 4.457379 4.879946 7.254391 7.021523 45 H 6.339448 6.911464 8.605121 6.862609 4.847034 46 H 4.575704 5.048176 6.140497 4.718305 3.721260 47 H 8.288940 8.730211 10.411787 8.629137 6.866646 48 H 7.048928 7.364343 8.505938 7.056886 6.141199 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627967 6.794393 0.000000 19 C 1.383786 2.782825 7.989662 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503140 4.153026 6.830212 4.224698 4.786064 22 C 6.652386 7.277873 1.367467 8.007326 8.547402 23 C 2.365087 2.384347 8.633150 1.386048 1.385025 24 C 7.896799 7.766723 1.475716 9.250553 9.139630 25 C 4.675776 4.180471 7.306993 5.288289 4.842667 26 C 9.120814 9.131344 2.510309 10.486275 10.498651 27 C 8.067672 7.524262 2.483249 9.374599 8.902693 28 C 10.308931 10.119094 3.780646 11.667214 11.499406 29 C 9.385737 8.689205 3.762904 10.674527 10.056100 30 C 10.429295 9.923378 4.269876 11.754471 11.300956 31 C 11.776650 11.142503 5.705296 13.086857 12.509681 32 H 2.753432 3.844325 4.310442 3.981217 4.814153 33 H 4.137565 4.473236 3.609989 5.461309 5.725486 34 H 2.924512 4.163911 4.685060 4.205069 5.162252 35 H 4.573154 3.832828 4.106378 5.595519 4.991233 36 H 3.389143 2.998902 5.355536 4.175109 3.850427 37 H 4.567136 4.625704 4.322654 5.534444 5.580566 38 H 3.998043 2.878850 4.908504 5.047148 4.192689 39 H 3.350037 1.083006 6.583922 3.865787 2.146103 40 H 2.151686 3.865191 8.644957 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403215 4.637617 7.079737 4.051969 5.151367 43 H 7.569218 8.314965 2.211930 8.913809 9.571535 44 H 5.560411 4.719850 8.034841 6.055918 5.273248 45 H 9.259950 9.533222 2.740588 10.625851 10.873236 46 H 7.289236 6.552379 2.671270 8.554091 7.922541 47 H 11.249156 11.154623 4.655520 12.615055 12.532639 48 H 9.710404 8.759417 4.630188 10.945414 10.094107 21 22 23 24 25 21 C 0.000000 22 C 6.879724 0.000000 23 C 4.794260 8.841030 0.000000 24 C 7.831683 2.538568 9.780702 0.000000 25 C 2.090241 7.712180 5.337704 8.008302 0.000000 26 C 8.956347 3.033330 11.088180 1.400292 9.210076 27 C 7.899079 3.763337 9.717082 1.400087 7.713734 28 C 9.984878 4.413439 12.185817 2.421514 10.026716 29 C 9.045046 4.946591 10.946908 2.421522 8.666585 30 C 10.026009 5.209402 12.123475 2.794359 9.781389 31 C 11.256994 6.620915 13.394928 4.229801 10.860544 32 H 4.832046 4.222210 4.842538 5.693605 5.970141 33 H 3.240698 3.837326 6.111862 4.603673 3.883705 34 H 2.645462 4.506833 5.150956 5.941782 4.135717 35 H 6.340953 4.877891 5.741589 4.913147 6.511712 36 H 6.021096 5.792350 4.342327 6.410443 6.494740 37 H 6.910493 4.659007 5.957930 5.393337 7.551697 38 H 3.707476 5.653484 5.091710 5.580992 3.188966 39 H 4.605847 7.257930 3.369882 7.385674 4.197511 40 H 4.711245 8.512579 2.161110 9.970309 6.014904 41 H 5.593943 9.417497 2.143793 9.809655 5.321470 42 H 1.080347 6.925075 4.875351 8.200757 3.149627 43 H 7.618100 1.079845 9.810924 2.943214 8.516115 44 H 3.134324 8.550977 5.900636 8.600376 1.080344 45 H 9.173212 2.746521 11.342642 2.161853 9.651719 46 H 7.210061 4.023727 8.801606 2.145956 6.906197 47 H 10.885145 5.077514 13.182006 3.404453 10.989039 48 H 9.312385 5.884859 11.087671 3.404658 8.695683 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721135 2.454035 2.454726 1.435444 32 H 6.805043 6.145934 8.074117 7.524362 8.389760 33 H 5.744755 4.810692 6.817072 6.047995 6.948015 34 H 7.008044 6.345502 8.214029 7.654700 8.499824 35 H 6.208003 4.753268 7.158067 5.933569 7.041444 36 H 7.668579 6.415692 8.736024 7.653725 8.731084 37 H 6.494390 5.650609 7.607806 6.897235 7.785088 38 H 6.940090 5.166847 7.779497 6.241400 7.477356 39 H 8.778625 6.965431 9.658684 8.037776 9.330827 40 H 11.148109 10.201858 12.377761 11.529006 12.553618 41 H 11.191358 9.445581 12.119488 10.520481 11.815851 42 H 9.257221 8.434495 10.368267 9.638388 10.542333 43 H 2.931365 4.299549 4.260164 5.300612 5.284872 44 H 9.805624 8.155469 10.514858 8.988990 10.142709 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156872 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261765 3.316124 0.000000 34 H 9.863780 2.595877 1.778730 0.000000 35 H 8.290715 3.058536 4.274443 4.726638 0.000000 36 H 10.018351 2.494292 4.741464 4.533668 1.776111 37 H 9.103973 2.475914 4.896142 4.856740 1.774528 38 H 8.643484 4.034869 2.566636 3.477956 3.475486 39 H 10.481065 4.297684 4.508464 4.620043 3.511440 40 H 13.912676 4.513629 6.141316 4.679871 6.473333 41 H 12.961101 5.788883 6.573286 6.162817 5.545001 42 H 11.821756 4.754465 3.634865 2.541872 6.739239 43 H 6.625170 5.158062 4.668445 5.281212 5.936030 44 H 11.126460 6.907394 4.773586 5.187333 7.119397 45 H 4.584070 6.830936 6.002459 7.062428 6.641836 46 H 4.598855 5.583474 4.264763 5.810347 3.948704 47 H 2.674809 8.949359 7.732888 9.072840 8.159119 48 H 2.675666 8.055527 6.498039 8.157926 6.177763 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975368 4.812362 0.000000 39 H 3.135355 4.678219 2.401713 0.000000 40 H 4.986881 6.192082 6.023745 4.948128 0.000000 41 H 4.510854 6.278304 4.741085 2.495395 4.297308 42 H 6.247473 7.042232 4.523976 5.261199 4.306513 43 H 6.831426 5.626113 6.641816 8.315985 9.351585 44 H 7.182069 8.308154 3.713296 4.573602 6.813157 45 H 7.950676 6.658833 7.493786 9.290992 11.200003 46 H 5.620723 5.092376 4.207774 5.937768 9.433582 47 H 9.705367 8.495269 8.826161 10.719881 13.288438 48 H 7.922209 7.343369 6.295818 8.002685 11.857126 41 42 43 44 45 41 H 0.000000 42 H 6.049611 0.000000 43 H 10.460687 7.595454 0.000000 44 H 5.553263 4.165320 9.357855 0.000000 45 H 11.635333 9.351988 2.297323 10.328869 0.000000 46 H 8.421684 7.814547 4.764749 7.318269 4.294074 47 H 13.172888 11.222026 4.718019 11.487197 2.455936 48 H 10.455786 9.999498 6.316574 8.894833 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833374 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6010852699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5589463729 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 5.11D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2866 1257. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000386 -0.000002835 -0.000001865 2 9 0.000000263 -0.000001910 -0.000000405 3 9 -0.000000245 0.000001546 0.000000156 4 8 -0.000000213 0.000001328 0.000000452 5 7 0.000000118 -0.000000727 0.000002643 6 7 0.000000062 -0.000000319 -0.000001258 7 7 -0.000000060 0.000000430 0.000003333 8 7 0.000000101 -0.000000688 0.000004488 9 7 -0.000000316 0.000001654 -0.000000138 10 6 -0.000000016 0.000000146 0.000000109 11 6 0.000000036 -0.000000329 -0.000001476 12 6 0.000000162 -0.000001078 0.000001179 13 6 -0.000000076 0.000000491 0.000000083 14 6 -0.000000169 0.000000946 -0.000002535 15 6 0.000000109 -0.000000988 -0.000001495 16 6 0.000000091 -0.000000518 -0.000000154 17 6 -0.000000263 0.000001918 0.000000374 18 6 0.000000198 -0.000001178 -0.000001366 19 6 0.000000013 -0.000000208 -0.000000137 20 6 -0.000000328 0.000002292 0.000000387 21 6 0.000000271 -0.000001423 0.000003318 22 6 0.000000377 -0.000002630 -0.000001730 23 6 -0.000000148 0.000001224 0.000000163 24 6 0.000000067 -0.000000615 -0.000001135 25 6 0.000000027 0.000000496 0.000004491 26 6 0.000000135 -0.000001353 -0.000001482 27 6 -0.000000138 0.000000728 -0.000000523 28 6 0.000000065 -0.000000837 -0.000001095 29 6 -0.000000326 0.000001345 -0.000000356 30 6 -0.000000167 0.000000560 -0.000000608 31 6 0.000000115 0.000001296 -0.000000505 32 1 0.000000153 -0.000001152 -0.000001820 33 1 0.000000190 -0.000001207 0.000001312 34 1 0.000000315 -0.000002100 0.000000825 35 1 -0.000000278 0.000001777 -0.000002227 36 1 -0.000000233 0.000001414 -0.000002549 37 1 -0.000000117 0.000000573 -0.000003644 38 1 -0.000000191 0.000001462 0.000001533 39 1 -0.000000385 0.000002746 0.000000553 40 1 0.000000150 -0.000001039 -0.000000319 41 1 -0.000000485 0.000003391 0.000000596 42 1 0.000000369 -0.000002374 0.000002949 43 1 0.000000491 -0.000003541 -0.000001806 44 1 -0.000000143 0.000001299 0.000005280 45 1 0.000000340 -0.000002425 -0.000001962 46 1 -0.000000182 0.000001366 -0.000000285 47 1 0.000000215 -0.000001391 -0.000001493 48 1 -0.000000341 0.000002437 0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005280 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000039 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= -2.73D-12 DEPred=-1.26D-11 R= 2.16D-01 Trust test= 2.16D-01 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-3.46540289D-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: 0.72621 0.27379 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 -0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 -0.00000 0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 -0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 -0.00000 -0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 0.00000 0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 0.00000 -0.00000 2.63583 R26 2.06069 0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 0.00000 0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 0.00000 0.00000 -0.00000 0.00000 2.61732 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 -0.00000 0.00000 0.00000 2.04156 R39 2.04061 -0.00000 -0.00000 0.00000 -0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 0.00000 -0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 -0.00000 -0.00000 0.00000 0.00000 2.04917 R45 2.61912 0.00000 -0.00000 0.00000 0.00000 2.61912 R46 2.04757 -0.00000 -0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 -0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 -0.00000 0.00000 0.00000 0.00000 1.87569 A3 2.09721 0.00000 -0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 0.00000 0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 -0.00000 -0.00000 0.00000 0.00000 2.26821 A6 1.95297 0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 -0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 0.00000 -0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 -0.00000 -0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 0.00000 -0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 0.00000 -0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 -0.00000 -0.00000 0.00000 0.00000 1.95992 A17 1.85630 -0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 -0.00000 0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 0.00000 -0.00000 -0.00000 -0.00000 1.87472 A21 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 -0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 -0.00000 -0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 -0.00000 0.00000 0.00000 0.00000 1.89912 A25 1.94837 -0.00000 -0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 0.00000 -0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 -0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 0.00000 0.00000 -0.00000 0.00000 2.03128 A30 1.92431 -0.00000 -0.00000 0.00000 0.00000 1.92431 A31 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 -0.00000 -0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 -0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.993048D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758886 -1.708874 2.595369 2 9 0 -3.549899 -0.981866 1.771364 3 9 0 -6.992975 -0.952898 -1.393275 4 8 0 -0.814895 0.231198 -1.270364 5 7 0 -2.111729 2.017695 0.699434 6 7 0 1.553706 -1.055945 0.250854 7 7 0 -1.843995 2.724646 -0.423021 8 7 0 -3.651471 3.571097 0.626983 9 7 0 8.626131 1.001717 -1.667489 10 6 0 -1.512631 -0.224614 -0.138024 11 6 0 -0.879756 -1.584674 0.284829 12 6 0 -1.359979 0.815571 0.999492 13 6 0 -2.998399 -0.432618 -0.467548 14 6 0 -0.817423 -2.562690 -0.892870 15 6 0 0.487349 -1.413736 0.896260 16 6 0 -3.943222 -0.796313 0.490264 17 6 0 -3.470652 -0.255249 -1.767947 18 6 0 2.655985 -0.987363 1.076717 19 6 0 -5.286857 -0.977082 0.213081 20 6 0 -4.810287 -0.426556 -2.099269 21 6 0 -3.195494 2.528521 1.301661 22 6 0 2.413459 -1.305267 2.384419 23 6 0 -5.696580 -0.784505 -1.096946 24 6 0 3.950457 -0.574592 0.500785 25 6 0 -2.794221 3.643729 -0.420082 26 6 0 5.148905 -0.723972 1.209463 27 6 0 3.985166 -0.018179 -0.783522 28 6 0 6.353262 -0.318269 0.657504 29 6 0 5.184384 0.389001 -1.346560 30 6 0 6.374173 0.241654 -0.625175 31 6 0 7.619622 0.661812 -1.202084 32 1 0 -1.533292 -2.001973 1.055957 33 1 0 -0.304794 1.077922 1.097335 34 1 0 -1.724111 0.427694 1.949758 35 1 0 -0.155897 -2.177026 -1.669254 36 1 0 -1.812401 -2.713208 -1.318435 37 1 0 -0.436369 -3.529172 -0.554811 38 1 0 -1.006734 1.179333 -1.369366 39 1 0 -2.756415 0.018046 -2.534808 40 1 0 -5.984388 -1.255953 0.992384 41 1 0 -5.164700 -0.286468 -3.113108 42 1 0 -3.603709 2.118381 2.213963 43 1 0 3.097935 -1.312027 3.219590 44 1 0 -2.863456 4.390512 -1.197685 45 1 0 5.150331 -1.171948 2.196979 46 1 0 3.058051 0.092319 -1.333327 47 1 0 7.277075 -0.438578 1.211711 48 1 0 5.203453 0.821581 -2.340412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446702 0.000000 3 F 8.750550 4.676596 0.000000 4 O 4.602669 4.266602 6.291731 0.000000 5 N 5.071717 3.494959 6.085262 2.958624 0.000000 6 N 2.560235 5.325808 8.703996 3.095337 4.804571 7 N 5.961692 4.632890 6.401384 2.827423 1.353280 8 N 7.155689 4.695679 5.976088 4.775041 2.188404 9 N 9.349482 12.806874 15.743322 9.480737 11.042471 10 C 3.851527 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114937 6.370763 2.391699 3.829715 12 C 3.661862 2.936379 6.370515 2.406420 1.449229 13 C 5.012731 2.370349 4.133316 2.419268 2.855181 14 C 3.921933 4.130808 6.401507 2.819277 5.019023 15 C 1.745798 4.153515 7.836427 3.015942 4.309137 16 C 5.232022 1.352905 3.587928 3.733902 3.364039 17 C 6.248243 3.613997 3.610243 2.745408 3.619518 18 C 2.534929 6.244643 9.960144 4.363563 5.648346 19 C 6.539253 2.333515 2.343459 4.864052 4.391659 20 C 7.395921 4.108375 2.353634 4.133144 4.592310 21 C 5.938545 3.559359 5.814105 4.190496 1.340958 22 C 1.716104 6.003505 10.142788 5.112772 5.861619 23 C 7.494043 3.588090 1.340451 4.989246 4.891877 24 C 3.982462 7.618110 11.112574 5.147314 6.596174 25 C 7.097033 5.173937 6.301240 4.035602 2.088803 26 C 4.707763 8.720748 12.419820 6.529074 7.777768 27 C 4.968323 8.014570 11.034721 4.831126 6.596671 28 C 6.081623 9.987675 13.517784 7.443188 8.781489 29 C 6.286884 9.374883 12.251161 6.001837 7.750613 30 C 6.760762 10.282393 13.442380 7.217968 8.770373 31 C 8.192099 11.674813 14.702783 8.445777 10.007666 32 H 2.776648 2.370471 6.075149 3.303774 4.076694 33 H 3.337926 3.902275 7.420184 2.565764 2.075214 34 H 3.338714 2.313479 6.390839 3.351786 2.059529 35 H 4.386685 4.978506 6.951280 2.528425 5.199197 36 H 4.789369 3.945035 5.471987 3.109157 5.151973 37 H 3.829588 4.646927 7.094314 3.846515 5.928549 38 H 5.213279 4.582866 6.354688 0.972400 2.490742 39 H 6.454324 4.491387 4.493804 2.326747 3.856751 40 H 6.945966 2.570733 2.607769 5.835693 5.079378 41 H 8.348582 5.191265 2.597027 4.752314 5.400488 42 H 5.815977 3.132143 5.825122 4.845564 2.128366 43 H 2.453221 6.811760 11.101080 6.152355 6.676739 44 H 8.044322 6.176479 6.755976 4.637000 3.129602 45 H 4.442049 8.712709 12.664825 7.040967 8.071802 46 H 4.895417 7.379566 10.105405 3.875947 5.879270 47 H 6.783432 10.855033 14.514986 8.490540 9.718299 48 H 7.107694 9.837698 12.361177 6.141177 8.011444 6 7 8 9 10 6 N 0.000000 7 N 5.127509 0.000000 8 N 6.974587 2.255207 0.000000 9 N 7.611387 10.683666 12.751699 0.000000 10 C 3.200744 2.981469 4.423493 10.326551 0.000000 11 C 2.490471 4.472253 5.863570 10.043050 1.558557 12 C 3.542964 2.429482 3.603141 10.337786 1.548945 13 C 4.650408 3.361985 4.201694 11.773991 1.536020 14 C 3.033255 5.406527 6.925686 10.123524 2.553372 15 C 1.296797 4.929693 6.484666 8.868314 2.546306 16 C 5.508261 4.199762 4.379279 12.879342 2.574754 17 C 5.473650 3.651659 4.517666 12.162328 2.547829 18 C 1.379048 6.023126 7.795243 6.865111 4.408485 19 C 6.841122 5.095166 4.850952 14.178273 3.864487 20 C 6.813194 4.640988 4.975594 13.519013 3.842108 21 C 6.042143 2.199896 1.322903 12.284046 3.533337 22 C 2.313750 6.499834 7.978151 7.767717 4.790065 23 C 7.379491 5.254591 5.111328 14.444935 4.328791 24 C 2.457353 6.731573 8.659791 5.389628 5.511434 25 C 6.437512 1.321988 1.355175 11.788158 4.084863 26 C 3.735585 7.966093 9.809869 4.831765 6.814775 27 C 2.838818 6.452299 8.555153 4.833233 5.539409 28 C 4.872911 8.810328 10.734187 3.509115 7.906574 29 C 4.221542 7.463664 9.596507 3.510561 6.832796 30 C 5.068342 8.587456 10.637980 2.595271 7.915580 31 C 6.469702 9.717112 11.783334 1.159827 9.236667 32 H 3.327570 4.962343 5.977442 10.938610 2.141268 33 H 2.953632 2.718883 4.199690 9.349411 2.163696 34 H 3.978888 3.304609 3.917325 10.979139 2.197513 35 H 2.804707 5.331901 7.108633 9.339615 2.827952 36 H 4.066923 5.511172 6.830762 11.085371 2.770619 37 H 3.275110 6.411632 7.883358 10.192934 3.500308 38 H 3.765293 1.996139 4.086634 9.639114 1.934735 39 H 5.243139 3.552159 4.839650 11.457844 2.711172 40 H 7.577119 5.915353 5.373680 15.021294 4.726319 41 H 7.552835 5.227854 5.582021 13.926099 4.710898 42 H 6.366245 3.227668 2.152016 12.879503 3.923528 43 H 3.356132 7.347518 8.724735 7.732911 5.806321 44 H 7.160550 2.101074 2.149841 11.988129 4.924123 45 H 4.091036 8.424277 10.120923 5.633837 7.123535 46 H 2.468035 5.638073 7.807842 5.651741 4.735012 47 H 5.836210 9.791438 11.655579 3.490587 8.895308 48 H 4.853907 7.547487 9.735243 3.492850 7.144986 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078111 0.000000 15 C 1.507329 2.897082 3.869496 2.494696 0.000000 16 C 3.169944 3.087172 1.393689 3.847566 4.491770 17 C 3.562865 3.641471 1.394819 3.623489 4.909772 18 C 3.672237 4.402783 5.887661 4.292492 2.217508 19 C 4.449366 4.387758 2.448824 4.869612 5.830853 20 C 4.740700 4.801023 2.438337 4.686303 6.165440 21 C 4.828557 2.528758 3.455038 6.032547 5.410089 22 C 3.915560 4.544757 6.179275 4.770779 2.436449 23 C 5.074580 5.075569 2.792874 5.197092 6.527616 24 C 4.939419 5.511987 7.017437 5.350466 3.585204 25 C 5.612333 3.474294 4.081733 6.530766 6.170851 26 C 6.159587 6.691775 8.323210 6.587698 4.722709 27 C 5.221373 5.696038 7.002983 5.436115 4.123587 28 C 7.352497 7.803629 9.419786 7.672014 5.972101 29 C 6.582599 6.965243 8.270771 6.703730 5.508379 30 C 7.535454 7.923763 9.398116 7.723669 6.301570 31 C 8.916110 9.246827 10.699517 9.037519 7.718825 32 H 1.093567 2.823435 2.632581 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180641 2.622266 34 H 2.744913 1.089057 2.864840 4.224336 3.064519 35 H 2.166401 4.186605 3.544979 1.090471 2.752860 36 H 2.171145 4.246145 2.707709 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726523 38 H 3.223696 2.422518 2.716319 3.776986 3.753578 39 H 3.747121 3.882956 2.129605 3.621582 4.933987 40 H 5.163910 5.067191 3.424239 5.653254 6.474373 41 H 5.620682 5.709980 3.422457 5.386044 7.020785 42 H 4.985389 2.864713 3.750266 6.271223 5.563178 43 H 4.950675 5.415580 7.178693 5.814337 3.496194 44 H 6.468057 4.457379 4.879947 7.254391 7.021523 45 H 6.339449 6.911465 8.605121 6.862610 4.847034 46 H 4.575703 5.048181 6.140498 4.718302 3.721260 47 H 8.288940 8.730213 10.411787 8.629137 6.866646 48 H 7.048927 7.364349 8.505939 7.056884 6.141199 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627968 6.794393 0.000000 19 C 1.383786 2.782825 7.989663 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503139 4.153020 6.830215 4.224696 4.786059 22 C 6.652387 7.277874 1.367467 8.007327 8.547403 23 C 2.365087 2.384347 8.633151 1.386047 1.385025 24 C 7.896800 7.766723 1.475716 9.250554 9.139630 25 C 4.675779 4.180470 7.306994 5.288292 4.842666 26 C 9.120815 9.131344 2.510309 10.486276 10.498651 27 C 8.067673 7.524262 2.483249 9.374600 8.902693 28 C 10.308932 10.119094 3.780646 11.667215 11.499406 29 C 9.385738 8.689205 3.762904 10.674528 10.056100 30 C 10.429296 9.923377 4.269876 11.754472 11.300955 31 C 11.776651 11.142503 5.705296 13.086858 12.509680 32 H 2.753432 3.844326 4.310442 3.981218 4.814155 33 H 4.137565 4.473236 3.609991 5.461309 5.725486 34 H 2.924512 4.163909 4.685064 4.205068 5.162251 35 H 4.573152 3.832828 4.106377 5.595517 4.991233 36 H 3.389140 2.998903 5.355536 4.175107 3.850428 37 H 4.567134 4.625705 4.322653 5.534443 5.580567 38 H 3.998045 2.878851 4.908503 5.047149 4.192690 39 H 3.350037 1.083006 6.583922 3.865787 2.146103 40 H 2.151686 3.865191 8.644958 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403212 4.637610 7.079742 4.051964 5.151359 43 H 7.569219 8.314965 2.211930 8.913811 9.571536 44 H 5.560415 4.719849 8.034840 6.055922 5.273248 45 H 9.259951 9.533222 2.740588 10.625852 10.873236 46 H 7.289237 6.552379 2.671270 8.554092 7.922540 47 H 11.249157 11.154623 4.655520 12.615056 12.532639 48 H 9.710405 8.759416 4.630188 10.945415 10.094106 21 22 23 24 25 21 C 0.000000 22 C 6.879728 0.000000 23 C 4.794255 8.841031 0.000000 24 C 7.831688 2.538568 9.780702 0.000000 25 C 2.090241 7.712180 5.337705 8.008303 0.000000 26 C 8.956351 3.033330 11.088180 1.400292 9.210075 27 C 7.899085 3.763337 9.717082 1.400087 7.713737 28 C 9.984883 4.413439 12.185818 2.421514 10.026717 29 C 9.045053 4.946592 10.946908 2.421522 8.666588 30 C 10.026015 5.209402 12.123475 2.794359 9.781391 31 C 11.257001 6.620916 13.394928 4.229802 10.860546 32 H 4.832046 4.222210 4.842539 5.693605 5.970142 33 H 3.240699 3.837327 6.111861 4.603677 3.883705 34 H 2.645462 4.506836 5.150955 5.941787 4.135717 35 H 6.340951 4.877891 5.741587 4.913146 6.511711 36 H 6.021093 5.792350 4.342326 6.410442 6.494740 37 H 6.910492 4.659007 5.957930 5.393335 7.551697 38 H 3.707474 5.653482 5.091711 5.580991 3.188965 39 H 4.605840 7.257930 3.369882 7.385674 4.197508 40 H 4.711245 8.512581 2.161110 9.970310 6.014908 41 H 5.593936 9.417497 2.143793 9.809655 5.321468 42 H 1.080347 6.925080 4.875344 8.200763 3.149627 43 H 7.618104 1.079845 9.810925 2.943214 8.516116 44 H 3.134324 8.550976 5.900639 8.600376 1.080344 45 H 9.173214 2.746521 11.342642 2.161853 9.651718 46 H 7.210068 4.023728 8.801606 2.145956 6.906201 47 H 10.885149 5.077514 13.182006 3.404453 10.989039 48 H 9.312392 5.884860 11.087670 3.404658 8.695687 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805043 6.145934 8.074117 7.524362 8.389760 33 H 5.744757 4.810698 6.817075 6.048001 6.948020 34 H 7.008048 6.345507 8.214033 7.654705 8.499829 35 H 6.208003 4.753266 7.158067 5.933567 7.041443 36 H 7.668579 6.415691 8.736024 7.653724 8.731083 37 H 6.494390 5.650606 7.607804 6.897232 7.785086 38 H 6.940089 5.166847 7.779496 6.241401 7.477356 39 H 8.778624 6.965430 9.658684 8.037775 9.330827 40 H 11.148110 10.201859 12.377762 11.529007 12.553619 41 H 11.191358 9.445580 12.119487 10.520479 11.815850 42 H 9.257227 8.434502 10.368274 9.638395 10.542340 43 H 2.931365 4.299550 4.260164 5.300613 5.284873 44 H 9.805623 8.155470 10.514857 8.988992 10.142710 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261770 3.316123 0.000000 34 H 9.863785 2.595877 1.778730 0.000000 35 H 8.290713 3.058536 4.274444 4.726639 0.000000 36 H 10.018350 2.494292 4.741464 4.533667 1.776111 37 H 9.103971 2.475914 4.896142 4.856741 1.774527 38 H 8.643484 4.034869 2.566636 3.477955 3.475486 39 H 10.481065 4.297686 4.508463 4.620042 3.511441 40 H 13.912677 4.513629 6.141317 4.679871 6.473331 41 H 12.961100 5.788885 6.573285 6.162815 5.545001 42 H 11.821765 4.754464 3.634866 2.541873 6.739237 43 H 6.625171 5.158062 4.668446 5.281215 5.936030 44 H 11.126461 6.907395 4.773585 5.187333 7.119396 45 H 4.584070 6.830937 6.002460 7.062431 6.641837 46 H 4.598855 5.583474 4.264770 5.810353 3.948701 47 H 2.674809 8.949359 7.732891 9.072844 8.159120 48 H 2.675666 8.055527 6.498046 8.157932 6.177760 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975369 4.812362 0.000000 39 H 3.135359 4.678222 2.401712 0.000000 40 H 4.986878 6.192080 6.023746 4.948128 0.000000 41 H 4.510856 6.278306 4.741085 2.495395 4.297308 42 H 6.247469 7.042230 4.523974 5.261192 4.306509 43 H 6.831426 5.626112 6.641815 8.315985 9.351587 44 H 7.182070 8.308154 3.713295 4.573599 6.813162 45 H 7.950676 6.658834 7.493784 9.290992 11.200004 46 H 5.620721 5.092372 4.207776 5.937768 9.433583 47 H 9.705367 8.495268 8.826159 10.719880 13.288439 48 H 7.922207 7.343365 6.295819 8.002684 11.857127 41 42 43 44 45 41 H 0.000000 42 H 6.049602 0.000000 43 H 10.460687 7.595461 0.000000 44 H 5.553262 4.165320 9.357855 0.000000 45 H 11.635333 9.351993 2.297321 10.328866 0.000000 46 H 8.421683 7.814554 4.764750 7.318272 4.294074 47 H 13.172887 11.222032 4.718019 11.487195 2.455936 48 H 10.455784 9.999507 6.316575 8.894836 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833374 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6009697663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5588308687 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2293 1831. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3039 1916. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 2 cycles NFock= 2 Conv=0.47D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000389 -0.000002855 -0.000001859 2 9 0.000000279 -0.000001886 -0.000000407 3 9 -0.000000227 0.000001551 0.000000166 4 8 -0.000000186 0.000001368 0.000000474 5 7 0.000000140 -0.000000773 0.000002569 6 7 0.000000036 -0.000000302 -0.000001269 7 7 -0.000000077 0.000000386 0.000003302 8 7 0.000000192 -0.000000579 0.000004575 9 7 -0.000000292 0.000001688 -0.000000134 10 6 -0.000000020 0.000000128 0.000000100 11 6 0.000000019 -0.000000306 -0.000001463 12 6 0.000000161 -0.000001095 0.000001196 13 6 -0.000000081 0.000000513 0.000000105 14 6 -0.000000158 0.000000942 -0.000002536 15 6 0.000000154 -0.000001006 -0.000001524 16 6 0.000000067 -0.000000505 -0.000000154 17 6 -0.000000265 0.000001900 0.000000375 18 6 0.000000153 -0.000001235 -0.000001404 19 6 0.000000033 -0.000000183 -0.000000123 20 6 -0.000000328 0.000002278 0.000000386 21 6 0.000000272 -0.000001386 0.000003349 22 6 0.000000369 -0.000002609 -0.000001681 23 6 -0.000000174 0.000001219 0.000000143 24 6 0.000000080 -0.000000608 -0.000001141 25 6 -0.000000070 0.000000411 0.000004439 26 6 0.000000165 -0.000001400 -0.000001492 27 6 -0.000000130 0.000000770 -0.000000521 28 6 0.000000102 -0.000000848 -0.000001138 29 6 -0.000000300 0.000001394 -0.000000333 30 6 -0.000000162 0.000000566 -0.000000597 31 6 0.000000020 0.000001242 -0.000000476 32 1 0.000000146 -0.000001145 -0.000001824 33 1 0.000000183 -0.000001206 0.000001310 34 1 0.000000317 -0.000002114 0.000000828 35 1 -0.000000277 0.000001775 -0.000002225 36 1 -0.000000229 0.000001417 -0.000002543 37 1 -0.000000120 0.000000576 -0.000003639 38 1 -0.000000195 0.000001463 0.000001523 39 1 -0.000000395 0.000002715 0.000000542 40 1 0.000000144 -0.000001023 -0.000000319 41 1 -0.000000483 0.000003376 0.000000590 42 1 0.000000383 -0.000002364 0.000002962 43 1 0.000000489 -0.000003526 -0.000001797 44 1 -0.000000143 0.000001289 0.000005278 45 1 0.000000344 -0.000002455 -0.000001986 46 1 -0.000000192 0.000001387 -0.000000274 47 1 0.000000209 -0.000001411 -0.000001516 48 1 -0.000000342 0.000002465 0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005278 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000043 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= -2.32D-11 DEPred=-1.99D-12 R= 1.16D+01 Trust test= 1.16D+01 RLast= 1.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-4.45092143D-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= 1.63056409D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 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D121 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 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 0.000024 0.000004 NO Predicted change in Energy=-1.353513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758882 -1.708886 2.595364 2 9 0 -3.549895 -0.981827 1.771373 3 9 0 -6.992979 -0.952894 -1.393257 4 8 0 -0.814895 0.231186 -1.270379 5 7 0 -2.111716 2.017695 0.699422 6 7 0 1.553704 -1.055951 0.250851 7 7 0 -1.844002 2.724636 -0.423044 8 7 0 -3.651457 3.571100 0.626986 9 7 0 8.626126 1.001747 -1.667466 10 6 0 -1.512629 -0.224617 -0.138033 11 6 0 -0.879758 -1.584679 0.284824 12 6 0 -1.359963 0.815573 0.999477 13 6 0 -2.998398 -0.432617 -0.467549 14 6 0 -0.817427 -2.562699 -0.892871 15 6 0 0.487346 -1.413744 0.896256 16 6 0 -3.943221 -0.796292 0.490271 17 6 0 -3.470654 -0.255268 -1.767950 18 6 0 2.655981 -0.987370 1.076716 19 6 0 -5.286857 -0.977059 0.213094 20 6 0 -4.810290 -0.426575 -2.099266 21 6 0 -3.195470 2.528528 1.301664 22 6 0 2.413455 -1.305278 2.384416 23 6 0 -5.696583 -0.784502 -1.096934 24 6 0 3.950454 -0.574594 0.500787 25 6 0 -2.794227 3.643720 -0.420097 26 6 0 5.148905 -0.724002 1.209455 27 6 0 3.985158 -0.018146 -0.783505 28 6 0 6.353261 -0.318290 0.657501 29 6 0 5.184376 0.389041 -1.346538 30 6 0 6.374168 0.241668 -0.625163 31 6 0 7.619616 0.661834 -1.202066 32 1 0 -1.533298 -2.001972 1.055953 33 1 0 -0.304777 1.077922 1.097307 34 1 0 -1.724085 0.427700 1.949749 35 1 0 -0.155898 -2.177040 -1.669256 36 1 0 -1.812405 -2.713213 -1.318438 37 1 0 -0.436378 -3.529181 -0.554808 38 1 0 -1.006742 1.179318 -1.369391 39 1 0 -2.756417 0.018009 -2.534818 40 1 0 -5.984388 -1.255913 0.992404 41 1 0 -5.164705 -0.286503 -3.113107 42 1 0 -3.603668 2.118396 2.213977 43 1 0 3.097931 -1.312038 3.219588 44 1 0 -2.863475 4.390495 -1.197704 45 1 0 5.150332 -1.172006 2.196958 46 1 0 3.058042 0.092372 -1.333302 47 1 0 7.277076 -0.438620 1.211700 48 1 0 5.203443 0.821648 -2.340379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446700 0.000000 3 F 8.750541 4.676596 0.000000 4 O 4.602676 4.266600 6.291730 0.000000 5 N 5.071720 3.494935 6.085264 2.958627 0.000000 6 N 2.560236 5.325805 8.703993 3.095339 4.804562 7 N 5.961704 4.632862 6.401368 2.827425 1.353280 8 N 7.155687 4.695644 5.976091 4.775049 2.188405 9 N 9.349480 12.806860 15.743324 9.480734 11.042443 10 C 3.851529 2.893035 5.669234 1.405986 2.467428 11 C 2.835342 3.114946 6.370760 2.391700 3.829714 12 C 3.661865 2.936370 6.370519 2.406419 1.449229 13 C 5.012729 2.370349 4.133316 2.419268 2.855181 14 C 3.921930 4.130827 6.401508 2.819275 5.019023 15 C 1.745798 4.153516 7.836423 3.015946 4.309135 16 C 5.232018 1.352905 3.587928 3.733901 3.364027 17 C 6.248239 3.613997 3.610243 2.745409 3.619530 18 C 2.534929 6.244636 9.960140 4.363567 5.648337 19 C 6.539246 2.333515 2.343459 4.864051 4.391650 20 C 7.395914 4.108375 2.353634 4.133145 4.592321 21 C 5.938538 3.559330 5.814119 4.190504 1.340958 22 C 1.716103 6.003498 10.142781 5.112778 5.861615 23 C 7.494036 3.588090 1.340450 4.989246 4.891879 24 C 3.982462 7.618101 11.112571 5.147316 6.596159 25 C 7.097040 5.173901 6.301224 4.035607 2.088803 26 C 4.707764 8.720742 12.419817 6.529079 7.777766 27 C 4.968321 8.014556 11.034720 4.831120 6.596635 28 C 6.081623 9.987666 13.517783 7.443191 8.781481 29 C 6.286882 9.374867 12.251161 6.001831 7.750575 30 C 6.760761 10.282380 13.442380 7.217966 8.770349 31 C 8.192098 11.674799 14.702784 8.445774 10.007639 32 H 2.776648 2.370482 6.075139 3.303773 4.076691 33 H 3.337940 3.902270 7.420186 2.565758 2.075214 34 H 3.338705 2.313475 6.390851 3.351786 2.059529 35 H 4.386682 4.978522 6.951287 2.528425 5.199198 36 H 4.789367 3.945060 5.471990 3.109152 5.151974 37 H 3.829582 4.646947 7.094312 3.846515 5.928548 38 H 5.213294 4.582856 6.354678 0.972400 2.490749 39 H 6.454321 4.491387 4.493804 2.326748 3.856772 40 H 6.945960 2.570734 2.607768 5.835693 5.079364 41 H 8.348575 5.191265 2.597027 4.752315 5.400504 42 H 5.815960 3.132119 5.825152 4.845571 2.128366 43 H 2.453221 6.811751 11.101072 6.152361 6.676734 44 H 8.044333 6.176442 6.755950 4.637005 3.129602 45 H 4.442049 8.712706 12.664820 7.040974 8.071812 46 H 4.895414 7.379548 10.105404 3.875934 5.879220 47 H 6.783433 10.855027 14.514984 8.490545 9.718299 48 H 7.107692 9.837680 12.361179 6.141167 8.011395 6 7 8 9 10 6 N 0.000000 7 N 5.127512 0.000000 8 N 6.974580 2.255207 0.000000 9 N 7.611387 10.683656 12.751671 0.000000 10 C 3.200741 2.981465 4.423495 10.326542 0.000000 11 C 2.490471 4.472252 5.863569 10.043051 1.558557 12 C 3.542950 2.429483 3.603141 10.337757 1.548945 13 C 4.650406 3.361972 4.201695 11.773986 1.536019 14 C 3.033258 5.406525 6.925690 10.123535 2.553373 15 C 1.296797 4.929698 6.484664 8.868314 2.546306 16 C 5.508259 4.199738 4.379261 12.879334 2.574754 17 C 5.473647 3.651657 4.517687 12.162330 2.547829 18 C 1.379047 6.023132 7.795235 6.865111 4.408482 19 C 6.841120 5.095142 4.850936 14.178268 3.864487 20 C 6.813191 4.640982 4.975614 13.519017 3.842108 21 C 6.042131 2.199896 1.322903 12.284010 3.533340 22 C 2.313750 6.499845 7.978144 7.767715 4.790064 23 C 7.379489 5.254575 5.111331 14.444936 4.328791 24 C 2.457353 6.731575 8.659777 5.389627 5.511428 25 C 6.437513 1.321988 1.355175 11.788147 4.084860 26 C 3.735583 7.966110 9.809869 4.831765 6.814773 27 C 2.838820 6.452278 8.555119 4.833234 5.539397 28 C 4.872910 8.810340 10.734182 3.509114 7.906571 29 C 4.221544 7.463641 9.596470 3.510562 6.832784 30 C 5.068342 8.587450 10.637958 2.595271 7.915572 31 C 6.469702 9.717103 11.783308 1.159827 9.236658 32 H 3.327570 4.962338 5.977436 10.938612 2.141266 33 H 2.953616 2.718887 4.199691 9.349375 2.163695 34 H 3.978866 3.304610 3.917324 10.979100 2.197514 35 H 2.804709 5.331901 7.108640 9.339627 2.827953 36 H 4.066925 5.511165 6.830767 11.085381 2.770620 37 H 3.275115 6.411629 7.883359 10.192953 3.500308 38 H 3.765301 1.996142 4.086644 9.639114 1.934734 39 H 5.243136 3.552171 4.839684 11.457850 2.711172 40 H 7.577118 5.915325 5.373653 15.021287 4.726319 41 H 7.552832 5.227855 5.582053 13.926108 4.710897 42 H 6.366225 3.227667 2.152016 12.879455 3.923533 43 H 3.356132 7.347531 8.724727 7.732906 5.806321 44 H 7.160555 2.101074 2.149842 11.988128 4.924119 45 H 4.091032 8.424307 10.120937 5.633837 7.123537 46 H 2.468039 5.638033 7.807794 5.651742 4.734995 47 H 5.836208 9.791458 11.655582 3.490585 8.895307 48 H 4.853910 7.547450 9.735193 3.492851 7.144971 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526251 2.528757 0.000000 14 C 1.532114 3.909993 3.078114 0.000000 15 C 1.507330 2.897077 3.869494 2.494696 0.000000 16 C 3.169947 3.087170 1.393689 3.847578 4.491769 17 C 3.562857 3.641479 1.394819 3.623480 4.909768 18 C 3.672237 4.402770 5.887658 4.292494 2.217507 19 C 4.449367 4.387758 2.448824 4.869622 5.830851 20 C 4.740693 4.801030 2.438337 4.686296 6.165436 21 C 4.828556 2.528758 3.455044 6.032550 5.410083 22 C 3.915560 4.544750 6.179272 4.770778 2.436449 23 C 5.074577 5.075573 2.792875 5.197094 6.527613 24 C 4.939419 5.511967 7.017433 5.350471 3.585203 25 C 5.612331 3.474294 4.081723 6.530765 6.170854 26 C 6.159585 6.691767 8.323208 6.587693 4.722707 27 C 5.221376 5.696002 7.002976 5.436133 4.123588 28 C 7.352496 7.803616 9.419784 7.672013 5.972100 29 C 6.582601 6.965206 8.270764 6.703747 5.508380 30 C 7.535454 7.923737 9.398111 7.723677 6.301569 31 C 8.916111 9.246798 10.699512 9.037528 7.718825 32 H 1.093567 2.823436 2.632575 2.150535 2.110573 33 H 2.842564 1.091703 3.462094 4.180638 2.622266 34 H 2.744910 1.089057 2.864847 4.224335 3.064505 35 H 2.166401 4.186602 3.544985 1.090471 2.752860 36 H 2.171144 4.246147 2.707713 1.092585 3.447078 37 H 2.163944 4.705921 4.019984 1.092507 2.726523 38 H 3.223698 2.422522 2.716311 3.776983 3.753588 39 H 3.747110 3.882967 2.129605 3.621564 4.933982 40 H 5.163913 5.067189 3.424239 5.653268 6.474372 41 H 5.620672 5.709989 3.422457 5.386032 7.020779 42 H 4.985387 2.864711 3.750280 6.271228 5.563164 43 H 4.950675 5.415574 7.178690 5.814336 3.496194 44 H 6.468054 4.457379 4.879933 7.254388 7.021529 45 H 6.339444 6.911467 8.605121 6.862596 4.847030 46 H 4.575707 5.048133 6.140489 4.718330 3.721262 47 H 8.288938 8.730206 10.411786 8.629132 6.866644 48 H 7.048931 7.364304 8.505931 7.056908 6.141201 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627963 6.794391 0.000000 19 C 1.383785 2.782824 7.989658 0.000000 20 C 2.755757 1.390590 8.133053 2.424285 0.000000 21 C 3.503130 4.153045 6.830199 4.224692 4.786084 22 C 6.652382 7.277871 1.367467 8.007320 8.547399 23 C 2.365087 2.384347 8.633147 1.386048 1.385025 24 C 7.896794 7.766722 1.475716 9.250549 9.139629 25 C 4.675753 4.180475 7.306998 5.288264 4.842667 26 C 9.120811 9.131344 2.510309 10.486272 10.498650 27 C 8.067664 7.524260 2.483249 9.374593 8.902694 28 C 10.308927 10.119095 3.780646 11.667211 11.499406 29 C 9.385729 8.689204 3.762904 10.674521 10.056102 30 C 10.429288 9.923377 4.269875 11.754466 11.300957 31 C 11.776644 11.142504 5.705295 13.086852 12.509683 32 H 2.753432 3.844314 4.310442 3.981214 4.814141 33 H 4.137564 4.473239 3.609979 5.461309 5.725489 34 H 2.924516 4.163920 4.685040 4.205076 5.162264 35 H 4.573164 3.832826 4.106378 5.595529 4.991232 36 H 3.389157 2.998890 5.355537 4.175121 3.850418 37 H 4.567145 4.625694 4.322656 5.534451 5.580557 38 H 3.998035 2.878845 4.908515 5.047138 4.192682 39 H 3.350037 1.083006 6.583921 3.865787 2.146102 40 H 2.151686 3.865191 8.644953 1.082420 3.409505 41 H 3.838781 2.163384 8.899941 3.399324 1.083099 42 H 3.403214 4.637642 7.079715 4.051975 5.151396 43 H 7.569213 8.314962 2.211929 8.913803 9.571531 44 H 5.560384 4.719848 8.034851 6.055887 5.273241 45 H 9.259948 9.533221 2.740587 10.625848 10.873233 46 H 7.289226 6.552376 2.671269 8.554084 7.922541 47 H 11.249153 11.154624 4.655520 12.615053 12.532640 48 H 9.710394 8.759416 4.630188 10.945408 10.094109 21 22 23 24 25 21 C 0.000000 22 C 6.879714 0.000000 23 C 4.794269 8.841025 0.000000 24 C 7.831666 2.538567 9.780700 0.000000 25 C 2.090241 7.712187 5.337690 8.008303 0.000000 26 C 8.956340 3.033331 11.088178 1.400292 9.210091 27 C 7.899044 3.763334 9.717080 1.400087 7.713714 28 C 9.984867 4.413440 12.185816 2.421514 10.026727 29 C 9.045009 4.946589 10.946907 2.421522 8.666564 30 C 10.025984 5.209400 12.123473 2.794358 9.781384 31 C 11.256967 6.620914 13.394928 4.229801 10.860536 32 H 4.832041 4.222210 4.842530 5.693606 5.970134 33 H 3.240698 3.837327 6.111864 4.603654 3.883709 34 H 2.645461 4.506816 5.150966 5.941757 4.135717 35 H 6.340957 4.877890 5.741594 4.913150 6.511714 36 H 6.021101 5.792349 4.342329 6.410446 6.494736 37 H 6.910493 4.659006 5.957928 5.393344 7.551695 38 H 3.707483 5.653498 5.091702 5.581000 3.188971 39 H 4.605873 7.257929 3.369882 7.385675 4.197529 40 H 4.711232 8.512574 2.161109 9.970304 6.014872 41 H 5.593969 9.417493 2.143793 9.809655 5.321478 42 H 1.080347 6.925054 4.875371 8.200730 3.149627 43 H 7.618088 1.079845 9.810919 2.943212 8.516124 44 H 3.134324 8.550990 5.900615 8.600384 1.080344 45 H 9.173217 2.746524 11.342638 2.161852 9.651746 46 H 7.210014 4.023723 8.801603 2.145956 6.906161 47 H 10.885140 5.077516 13.182005 3.404453 10.989059 48 H 9.312338 5.884856 11.087670 3.404658 8.695648 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454035 2.454727 1.435444 32 H 6.805042 6.145936 8.074116 7.524364 8.389761 33 H 5.744750 4.810651 6.817060 6.047953 6.947987 34 H 7.008027 6.345464 8.214008 7.654661 8.499793 35 H 6.207997 4.753286 7.158065 5.933586 7.041452 36 H 7.668575 6.415706 8.736022 7.653739 8.731090 37 H 6.494385 5.650633 7.607806 6.897259 7.785100 38 H 6.940105 5.166842 7.779509 6.241394 7.477359 39 H 8.778626 6.965432 9.658686 8.037777 9.330830 40 H 11.148105 10.201851 12.377757 11.528999 12.553612 41 H 11.191358 9.445584 12.119489 10.520485 11.815854 42 H 9.257204 8.434453 10.368244 9.638343 10.542297 43 H 2.931367 4.299544 4.260164 5.300607 5.284869 44 H 9.805648 8.155456 10.514878 8.988976 10.142712 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391724 1.083530 3.871745 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261735 3.316130 0.000000 34 H 9.863748 2.595877 1.778730 0.000000 35 H 8.290723 3.058536 4.274437 4.726635 0.000000 36 H 10.018359 2.494292 4.741462 4.533672 1.776111 37 H 9.103988 2.475914 4.896141 4.856738 1.774528 38 H 8.643486 4.034868 2.566638 3.477959 3.475485 39 H 10.481069 4.297671 4.508467 4.620053 3.511429 40 H 13.912670 4.513629 6.141316 4.679877 6.473346 41 H 12.961106 5.788869 6.573289 6.162829 5.544996 42 H 11.821719 4.754460 3.634862 2.541869 6.739242 43 H 6.625167 5.158062 4.668448 5.281195 5.936028 44 H 11.126461 6.907386 4.773589 5.187333 7.119400 45 H 4.584070 6.830933 6.002468 7.062421 6.641821 46 H 4.598856 5.583477 4.264706 5.810302 3.948734 47 H 2.674808 8.949359 7.732884 9.072824 8.159112 48 H 2.675667 8.055530 6.497988 8.157882 6.177788 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975360 4.812361 0.000000 39 H 3.135334 4.678202 2.401712 0.000000 40 H 4.986898 6.192094 6.023735 4.948128 0.000000 41 H 4.510839 6.278290 4.741079 2.495395 4.297308 42 H 6.247482 7.042231 4.523983 5.261227 4.306510 43 H 6.831425 5.626111 6.641831 8.315985 9.351578 44 H 7.182061 8.308152 3.713300 4.573616 6.813120 45 H 7.950663 6.658815 7.493806 9.290991 11.199999 46 H 5.620746 5.092413 4.207757 5.937769 9.433574 47 H 9.705361 8.495263 8.826177 10.719883 13.288435 48 H 7.922230 7.343402 6.295803 8.002687 11.857118 41 42 43 44 45 41 H 0.000000 42 H 6.049645 0.000000 43 H 10.460683 7.595430 0.000000 44 H 5.553264 4.165320 9.357869 0.000000 45 H 11.635329 9.351981 2.297332 10.328904 0.000000 46 H 8.421687 7.814495 4.764742 7.318238 4.294074 47 H 13.172889 11.222009 4.718022 11.487226 2.455938 48 H 10.455792 9.999446 6.316568 8.894804 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479676 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833377 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6017938025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5596548749 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2452 691. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3521 3021. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000380 -0.000002876 -0.000002007 2 9 0.000000234 -0.000001950 -0.000000365 3 9 -0.000000470 0.000001542 0.000000081 4 8 -0.000000284 0.000001390 0.000000371 5 7 -0.000000342 -0.000000523 0.000002603 6 7 -0.000000125 -0.000000409 -0.000001147 7 7 0.000000014 0.000000250 0.000003427 8 7 -0.000000153 -0.000000811 0.000004292 9 7 -0.000000333 0.000001625 -0.000000196 10 6 -0.000000044 0.000000168 0.000000301 11 6 0.000000139 -0.000000266 -0.000001455 12 6 0.000000117 -0.000000966 0.000000904 13 6 -0.000000226 0.000000420 0.000000087 14 6 -0.000000187 0.000000931 -0.000002566 15 6 0.000000056 -0.000000916 -0.000001462 16 6 0.000000376 -0.000000461 -0.000000253 17 6 -0.000000251 0.000002006 0.000000399 18 6 0.000000327 -0.000001106 -0.000001192 19 6 -0.000000284 -0.000000229 -0.000000344 20 6 -0.000000341 0.000002277 0.000000349 21 6 0.000000769 -0.000001703 0.000003377 22 6 0.000000396 -0.000002622 -0.000001718 23 6 0.000000195 0.000001193 0.000000423 24 6 0.000000102 -0.000000717 -0.000001170 25 6 0.000000314 0.000000620 0.000004663 26 6 0.000000237 -0.000001198 -0.000001575 27 6 -0.000000076 0.000000745 -0.000000603 28 6 -0.000000068 -0.000000711 -0.000001497 29 6 0.000000127 0.000001260 -0.000000085 30 6 0.000000014 0.000000621 -0.000000757 31 6 -0.000000360 0.000001177 -0.000000202 32 1 0.000000235 -0.000001259 -0.000001761 33 1 0.000000190 -0.000001201 0.000001333 34 1 0.000000295 -0.000002066 0.000000752 35 1 -0.000000308 0.000001753 -0.000002186 36 1 -0.000000257 0.000001399 -0.000002574 37 1 -0.000000110 0.000000551 -0.000003670 38 1 -0.000000094 0.000001491 0.000001554 39 1 -0.000000378 0.000002799 0.000000608 40 1 0.000000212 -0.000001068 -0.000000298 41 1 -0.000000503 0.000003415 0.000000610 42 1 0.000000242 -0.000002305 0.000002957 43 1 0.000000508 -0.000003550 -0.000001821 44 1 -0.000000170 0.000001341 0.000005277 45 1 0.000000327 -0.000002433 -0.000001846 46 1 -0.000000220 0.000001358 -0.000000320 47 1 0.000000153 -0.000001381 -0.000001466 48 1 -0.000000373 0.000002394 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005277 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000106 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 4.41D-11 DEPred=-1.35D-11 R=-3.26D+00 Trust test=-3.26D+00 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-2.89587107D-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: 0.13917 0.86083 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 -0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 -0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 -0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 -0.00000 0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 -0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 0.00000 -0.00000 2.84844 R21 2.06654 0.00000 -0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 -0.00000 0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 0.00000 2.61498 R30 2.62783 0.00000 -0.00000 0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 0.00000 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0.00001 -0.75327 D7 1.36094 -0.00000 0.00001 -0.00000 0.00001 1.36094 D8 3.03682 0.00000 0.00000 0.00000 0.00001 3.03683 D9 0.01047 0.00000 0.00000 -0.00000 -0.00000 0.01047 D10 -1.02958 -0.00000 -0.00001 0.00001 -0.00000 -1.02958 D11 1.05563 -0.00000 -0.00001 0.00001 -0.00000 1.05563 D12 3.11983 -0.00000 -0.00001 0.00001 -0.00000 3.11983 D13 1.97010 -0.00000 -0.00001 0.00001 0.00001 1.97011 D14 -2.22787 -0.00000 -0.00001 0.00001 0.00001 -2.22786 D15 -0.16367 -0.00000 -0.00001 0.00001 0.00001 -0.16366 D16 -0.01670 0.00000 0.00000 0.00000 0.00000 -0.01670 D17 3.13073 -0.00000 0.00000 -0.00000 0.00000 3.13073 D18 -3.02822 0.00000 -0.00000 -0.00001 -0.00001 -3.02822 D19 0.11921 -0.00000 -0.00000 -0.00001 -0.00001 0.11920 D20 -0.00615 -0.00000 -0.00000 -0.00000 -0.00000 -0.00615 D21 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D22 0.00176 -0.00000 0.00000 0.00000 0.00000 0.00176 D23 -3.12652 -0.00000 -0.00000 0.00000 -0.00000 -3.12652 D24 -0.00117 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00162 D79 0.00299 -0.00000 -0.00000 0.00000 -0.00000 0.00299 D80 -3.13696 -0.00000 -0.00000 0.00000 -0.00000 -3.13696 D81 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00061 D82 -3.14092 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D83 3.13441 0.00000 0.00000 -0.00000 0.00000 3.13442 D84 -0.00711 0.00000 -0.00000 -0.00000 -0.00000 -0.00711 D85 0.00341 0.00000 -0.00000 -0.00000 -0.00000 0.00341 D86 -3.12310 -0.00000 -0.00000 0.00000 -0.00000 -3.12310 D87 3.13050 0.00000 0.00000 -0.00000 0.00000 3.13050 D88 0.00399 0.00000 0.00000 -0.00000 0.00000 0.00399 D89 -2.92811 -0.00000 -0.00002 -0.00000 -0.00002 -2.92814 D90 0.21518 -0.00000 -0.00002 -0.00000 -0.00002 0.21515 D91 0.22850 -0.00000 -0.00002 -0.00000 -0.00003 0.22847 D92 -2.91140 -0.00000 -0.00002 -0.00000 -0.00003 -2.91142 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00069 0.00000 -0.00000 0.00000 -0.00000 0.00069 D95 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D96 3.14063 0.00000 -0.00000 0.00000 0.00000 3.14063 D97 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D98 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00193 0.00000 0.00000 -0.00000 0.00000 -0.00193 D100 3.13912 0.00000 0.00000 -0.00000 0.00000 3.13912 D101 -3.13027 -0.00000 -0.00000 0.00000 -0.00000 -3.13027 D102 0.02490 -0.00000 -0.00000 0.00000 -0.00000 0.02490 D103 0.00963 -0.00000 -0.00000 0.00000 -0.00000 0.00963 D104 -3.11839 -0.00000 -0.00000 -0.00000 -0.00000 -3.11839 D105 3.13232 0.00000 0.00000 -0.00000 0.00000 3.13232 D106 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D107 -0.00762 0.00000 0.00000 -0.00000 0.00000 -0.00762 D108 3.13607 -0.00000 0.00000 -0.00000 0.00000 3.13607 D109 -0.00514 -0.00000 0.00000 -0.00000 0.00000 -0.00514 D110 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D111 3.12308 -0.00000 0.00000 0.00000 0.00000 3.12309 D112 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D113 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D114 -3.13860 -0.00000 -0.00000 0.00000 0.00000 -3.13860 D115 3.14063 0.00000 -0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 0.00000 -0.00000 -0.00000 -0.00000 0.00088 D117 -0.00146 0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 -0.00000 0.00000 -0.00525 D121 0.00344 0.00000 -0.00000 0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 -0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 0.00000 -0.00000 0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 -0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.977067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758882 -1.708886 2.595363 2 9 0 -3.549896 -0.981848 1.771368 3 9 0 -6.992980 -0.952892 -1.393261 4 8 0 -0.814897 0.231190 -1.270375 5 7 0 -2.111720 2.017693 0.699426 6 7 0 1.553704 -1.055950 0.250850 7 7 0 -1.843999 2.724638 -0.423036 8 7 0 -3.651453 3.571105 0.626993 9 7 0 8.626127 1.001739 -1.667473 10 6 0 -1.512631 -0.224618 -0.138031 11 6 0 -0.879757 -1.584679 0.284822 12 6 0 -1.359970 0.815569 0.999482 13 6 0 -2.998400 -0.432618 -0.467549 14 6 0 -0.817425 -2.562696 -0.892876 15 6 0 0.487347 -1.413743 0.896254 16 6 0 -3.943221 -0.796303 0.490267 17 6 0 -3.470656 -0.255258 -1.767948 18 6 0 2.655982 -0.987368 1.076715 19 6 0 -5.286858 -0.977069 0.213090 20 6 0 -4.810292 -0.426564 -2.099265 21 6 0 -3.195472 2.528529 1.301669 22 6 0 2.413455 -1.305276 2.384416 23 6 0 -5.696584 -0.784501 -1.096937 24 6 0 3.950454 -0.574593 0.500786 25 6 0 -2.794219 3.643727 -0.420086 26 6 0 5.148902 -0.723974 1.209466 27 6 0 3.985163 -0.018175 -0.783518 28 6 0 6.353258 -0.318265 0.657510 29 6 0 5.184381 0.389010 -1.346553 30 6 0 6.374170 0.241664 -0.625166 31 6 0 7.619618 0.661828 -1.202071 32 1 0 -1.533295 -2.001977 1.055950 33 1 0 -0.304784 1.077918 1.097318 34 1 0 -1.724097 0.427694 1.949751 35 1 0 -0.155897 -2.177033 -1.669260 36 1 0 -1.812403 -2.713211 -1.318442 37 1 0 -0.436374 -3.529178 -0.554816 38 1 0 -1.006739 1.179323 -1.369381 39 1 0 -2.756419 0.018028 -2.534813 40 1 0 -5.984388 -1.255932 0.992397 41 1 0 -5.164707 -0.286483 -3.113105 42 1 0 -3.603676 2.118396 2.213979 43 1 0 3.097930 -1.312037 3.219588 44 1 0 -2.863462 4.390506 -1.197691 45 1 0 5.150327 -1.171953 2.196980 46 1 0 3.058050 0.092323 -1.333325 47 1 0 7.277071 -0.438574 1.211718 48 1 0 5.203451 0.821594 -2.340403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446697 0.000000 3 F 8.750544 4.676596 0.000000 4 O 4.602673 4.266601 6.291730 0.000000 5 N 5.071718 3.494947 6.085262 2.958625 0.000000 6 N 2.560235 5.325805 8.703996 3.095340 4.804565 7 N 5.961699 4.632875 6.401372 2.827422 1.353280 8 N 7.155686 4.695668 5.976101 4.775049 2.188404 9 N 9.349481 12.806865 15.743326 9.480736 11.042452 10 C 3.851528 2.893036 5.669234 1.405986 2.467428 11 C 2.835342 3.114942 6.370762 2.391700 3.829715 12 C 3.661863 2.936374 6.370516 2.406419 1.449229 13 C 5.012729 2.370349 4.133316 2.419268 2.855181 14 C 3.921931 4.130820 6.401510 2.819275 5.019023 15 C 1.745798 4.153514 7.836425 3.015945 4.309135 16 C 5.232018 1.352905 3.587928 3.733902 3.364033 17 C 6.248240 3.613997 3.610243 2.745409 3.619524 18 C 2.534929 6.244637 9.960143 4.363567 5.648338 19 C 6.539247 2.333515 2.343459 4.864052 4.391654 20 C 7.395916 4.108375 2.353634 4.133144 4.592315 21 C 5.938539 3.559351 5.814121 4.190503 1.340958 22 C 1.716104 6.003498 10.142783 5.112776 5.861615 23 C 7.494038 3.588090 1.340451 4.989246 4.891877 24 C 3.982462 7.618103 11.112574 5.147317 6.596163 25 C 7.097036 5.173921 6.301235 4.035606 2.088803 26 C 4.707763 8.720740 12.419819 6.529077 7.777758 27 C 4.968323 8.014563 11.034723 4.831127 6.596656 28 C 6.081623 9.987666 13.517784 7.443190 8.781476 29 C 6.286884 9.374875 12.251164 6.001837 7.750596 30 C 6.760762 10.282385 13.442382 7.217969 8.770357 31 C 8.192099 11.674804 14.702786 8.445777 10.007648 32 H 2.776647 2.370477 6.075144 3.303774 4.076694 33 H 3.337933 3.902272 7.420184 2.565762 2.075214 34 H 3.338708 2.313476 6.390843 3.351786 2.059529 35 H 4.386683 4.978515 6.951288 2.528424 5.199197 36 H 4.789368 3.945051 5.471992 3.109152 5.151974 37 H 3.829586 4.646938 7.094316 3.846514 5.928549 38 H 5.213287 4.582861 6.354683 0.972400 2.490745 39 H 6.454323 4.491387 4.493804 2.326747 3.856761 40 H 6.945960 2.570733 2.607768 5.835693 5.079370 41 H 8.348577 5.191265 2.597027 4.752314 5.400496 42 H 5.815965 3.132142 5.825150 4.845571 2.128366 43 H 2.453221 6.811751 11.101074 6.152360 6.676734 44 H 8.044328 6.176463 6.755965 4.637004 3.129602 45 H 4.442049 8.712701 12.664823 7.040970 8.071793 46 H 4.895417 7.379560 10.105408 3.875946 5.879256 47 H 6.783432 10.855025 14.514985 8.490542 9.718286 48 H 7.107693 9.837690 12.361182 6.141176 8.011426 6 7 8 9 10 6 N 0.000000 7 N 5.127510 0.000000 8 N 6.974582 2.255207 0.000000 9 N 7.611387 10.683658 12.751674 0.000000 10 C 3.200743 2.981466 4.423498 10.326546 0.000000 11 C 2.490471 4.472252 5.863573 10.043050 1.558557 12 C 3.542955 2.429482 3.603141 10.337768 1.548945 13 C 4.650408 3.361976 4.201703 11.773989 1.536019 14 C 3.033257 5.406524 6.925694 10.123531 2.553373 15 C 1.296797 4.929695 6.484665 8.868315 2.546306 16 C 5.508260 4.199748 4.379278 12.879337 2.574754 17 C 5.473651 3.651654 4.517686 12.162331 2.547829 18 C 1.379048 6.023128 7.795234 6.865111 4.408484 19 C 6.841121 5.095151 4.850954 14.178270 3.864487 20 C 6.813195 4.640981 4.975615 13.519018 3.842108 21 C 6.042135 2.199896 1.322903 12.284018 3.533343 22 C 2.313750 6.499839 7.978142 7.767716 4.790064 23 C 7.379491 5.254579 5.111341 14.444937 4.328791 24 C 2.457353 6.731572 8.659777 5.389628 5.511431 25 C 6.437512 1.321988 1.355175 11.788146 4.084864 26 C 3.735585 7.966094 9.809854 4.831765 6.814772 27 C 2.838818 6.452295 8.555138 4.833234 5.539405 28 C 4.872912 8.810327 10.734169 3.509115 7.906571 29 C 4.221543 7.463657 9.596488 3.510561 6.832791 30 C 5.068342 8.587451 10.637960 2.595271 7.915576 31 C 6.469703 9.717106 11.783311 1.159827 9.236662 32 H 3.327570 4.962340 5.977444 10.938611 2.141267 33 H 2.953622 2.718887 4.199688 9.349388 2.163695 34 H 3.978875 3.304609 3.917324 10.979116 2.197513 35 H 2.804708 5.331899 7.108642 9.339623 2.827952 36 H 4.066924 5.511165 6.830772 11.085378 2.770619 37 H 3.275114 6.411629 7.883364 10.192946 3.500308 38 H 3.765298 1.996139 4.086642 9.639114 1.934735 39 H 5.243140 3.552161 4.839676 11.457850 2.711172 40 H 7.577118 5.915336 5.373676 15.021289 4.726319 41 H 7.552836 5.227851 5.582048 13.926108 4.710898 42 H 6.366233 3.227668 2.152016 12.879467 3.923536 43 H 3.356132 7.347525 8.724724 7.732910 5.806321 44 H 7.160552 2.101074 2.149841 11.988123 4.924123 45 H 4.091036 8.424281 10.120909 5.633837 7.123533 46 H 2.468035 5.638066 7.807829 5.651741 4.735007 47 H 5.836210 9.791438 11.655559 3.490587 8.895305 48 H 4.853907 7.547478 9.735224 3.492850 7.144981 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526252 2.528755 0.000000 14 C 1.532115 3.909993 3.078113 0.000000 15 C 1.507330 2.897079 3.869495 2.494696 0.000000 16 C 3.169946 3.087170 1.393689 3.847575 4.491769 17 C 3.562861 3.641474 1.394819 3.623486 4.909771 18 C 3.672237 4.402774 5.887659 4.292494 2.217508 19 C 4.449367 4.387757 2.448824 4.869620 5.830852 20 C 4.740697 4.801026 2.438337 4.686301 6.165439 21 C 4.828560 2.528758 3.455049 6.032554 5.410086 22 C 3.915560 4.544751 6.179273 4.770780 2.436449 23 C 5.074579 5.075570 2.792874 5.197096 6.527614 24 C 4.939419 5.511974 7.017436 5.350470 3.585203 25 C 5.612333 3.474294 4.081731 6.530768 6.170853 26 C 6.159587 6.691764 8.323208 6.587701 4.722709 27 C 5.221373 5.696022 7.002981 5.436120 4.123587 28 C 7.352497 7.803615 9.419784 7.672019 5.972101 29 C 6.582599 6.965225 8.270769 6.703736 5.508379 30 C 7.535454 7.923747 9.398114 7.723674 6.301570 31 C 8.916111 9.246809 10.699516 9.037525 7.718825 32 H 1.093567 2.823437 2.632578 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180639 2.622265 34 H 2.744912 1.089057 2.864843 4.224336 3.064511 35 H 2.166401 4.186603 3.544984 1.090471 2.752860 36 H 2.171145 4.246146 2.707713 1.092585 3.447078 37 H 2.163945 4.705921 4.019984 1.092507 2.726524 38 H 3.223697 2.422520 2.716315 3.776984 3.753584 39 H 3.747115 3.882961 2.129605 3.621573 4.933986 40 H 5.163912 5.067189 3.424239 5.653263 6.474372 41 H 5.620678 5.709984 3.422457 5.386040 7.020783 42 H 4.985393 2.864713 3.750284 6.271233 5.563171 43 H 4.950675 5.415575 7.178690 5.814337 3.496194 44 H 6.468057 4.457379 4.879942 7.254391 7.021526 45 H 6.339449 6.911455 8.605119 6.862612 4.847034 46 H 4.575703 5.048165 6.140497 4.718308 3.721259 47 H 8.288941 8.730200 10.411785 8.629141 6.866646 48 H 7.048928 7.364330 8.505938 7.056891 6.141199 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627964 6.794394 0.000000 19 C 1.383786 2.782825 7.989659 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503143 4.153041 6.830202 4.224703 4.786081 22 C 6.652382 7.277873 1.367467 8.007322 8.547401 23 C 2.365087 2.384347 8.633149 1.386048 1.385025 24 C 7.896796 7.766724 1.475716 9.250551 9.139631 25 C 4.675769 4.180476 7.306993 5.288281 4.842670 26 C 9.120811 9.131345 2.510309 10.486272 10.498652 27 C 8.067670 7.524264 2.483249 9.374598 8.902696 28 C 10.308927 10.119096 3.780646 11.667212 11.499408 29 C 9.385734 8.689207 3.762904 10.674526 10.056104 30 C 10.429292 9.923380 4.269876 11.754469 11.300959 31 C 11.776647 11.142506 5.705296 13.086856 12.509685 32 H 2.753432 3.844320 4.310441 3.981216 4.814148 33 H 4.137564 4.473237 3.609982 5.461308 5.725487 34 H 2.924512 4.163914 4.685049 4.205070 5.162256 35 H 4.573161 3.832830 4.106379 5.595526 4.991236 36 H 3.389152 2.998898 5.355537 4.175118 3.850425 37 H 4.567141 4.625700 4.322657 5.534449 5.580564 38 H 3.998040 2.878848 4.908510 5.047144 4.192686 39 H 3.350037 1.083006 6.583924 3.865787 2.146103 40 H 2.151686 3.865191 8.644954 1.082420 3.409506 41 H 3.838781 2.163384 8.899945 3.399324 1.083099 42 H 3.403226 4.637637 7.079722 4.051983 5.151390 43 H 7.569213 8.314964 2.211930 8.913804 9.571533 44 H 5.560402 4.719852 8.034844 6.055907 5.273247 45 H 9.259946 9.533223 2.740588 10.625847 10.873236 46 H 7.289234 6.552382 2.671270 8.554091 7.922544 47 H 11.249152 11.154624 4.655520 12.615052 12.532641 48 H 9.710402 8.759420 4.630188 10.945414 10.094112 21 22 23 24 25 21 C 0.000000 22 C 6.879715 0.000000 23 C 4.794271 8.841027 0.000000 24 C 7.831670 2.538568 9.780702 0.000000 25 C 2.090241 7.712181 5.337701 8.008299 0.000000 26 C 8.956331 3.033330 11.088179 1.400292 9.210072 27 C 7.899065 3.763337 9.717083 1.400087 7.713730 28 C 9.984860 4.413439 12.185817 2.421514 10.026711 29 C 9.045030 4.946591 10.946910 2.421522 8.666579 30 C 10.025991 5.209402 12.123476 2.794359 9.781382 31 C 11.256974 6.620915 13.394930 4.229802 10.860536 32 H 4.832049 4.222210 4.842534 5.693605 5.970141 33 H 3.240696 3.837325 6.111862 4.603662 3.883706 34 H 2.645461 4.506824 5.150958 5.941768 4.135717 35 H 6.340958 4.877891 5.741594 4.913150 6.511715 36 H 6.021104 5.792350 4.342331 6.410445 6.494741 37 H 6.910497 4.659008 5.957931 5.393342 7.551698 38 H 3.707481 5.653491 5.091706 5.580996 3.188970 39 H 4.605864 7.257931 3.369882 7.385677 4.197522 40 H 4.711246 8.512574 2.161110 9.970306 6.014893 41 H 5.593962 9.417496 2.143793 9.809658 5.321477 42 H 1.080347 6.925059 4.875371 8.200738 3.149627 43 H 7.618089 1.079845 9.810920 2.943214 8.516117 44 H 3.134324 8.550981 5.900629 8.600377 1.080344 45 H 9.173196 2.746521 11.342640 2.161853 9.651716 46 H 7.210050 4.023727 8.801608 2.145956 6.906194 47 H 10.885125 5.077514 13.182005 3.404453 10.989033 48 H 9.312370 5.884859 11.087673 3.404658 8.695676 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805044 6.145934 8.074117 7.524362 8.389760 33 H 5.744744 4.810677 6.817059 6.047978 6.948000 34 H 7.008029 6.345487 8.214013 7.654684 8.499807 35 H 6.208006 4.753272 7.158071 5.933574 7.041449 36 H 7.668582 6.415695 8.736028 7.653729 8.731088 37 H 6.494396 5.650615 7.607812 6.897242 7.785095 38 H 6.940094 5.166849 7.779500 6.241401 7.477358 39 H 8.778627 6.965435 9.658688 8.037780 9.330832 40 H 11.148105 10.201856 12.377757 11.529004 12.553615 41 H 11.191361 9.445586 12.119491 10.520486 11.815856 42 H 9.257199 8.434477 10.368242 9.638367 10.542309 43 H 2.931365 4.299549 4.260163 5.300612 5.284872 44 H 9.805625 8.155469 10.514857 8.988988 10.142707 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261748 3.316127 0.000000 34 H 9.863763 2.595878 1.778730 0.000000 35 H 8.290720 3.058536 4.274439 4.726637 0.000000 36 H 10.018356 2.494292 4.741462 4.533670 1.776111 37 H 9.103982 2.475913 4.896141 4.856740 1.774528 38 H 8.643485 4.034869 2.566638 3.477957 3.475484 39 H 10.481070 4.297678 4.508465 4.620047 3.511437 40 H 13.912673 4.513629 6.141315 4.679872 6.473341 41 H 12.961108 5.788877 6.573287 6.162821 5.545002 42 H 11.821731 4.754469 3.634861 2.541871 6.739246 43 H 6.625170 5.158061 4.668445 5.281202 5.936030 44 H 11.126456 6.907393 4.773587 5.187332 7.119400 45 H 4.584070 6.830937 6.002451 7.062415 6.641838 46 H 4.598855 5.583473 4.264748 5.810334 3.948707 47 H 2.674809 8.949360 7.732875 9.072824 8.159123 48 H 2.675666 8.055527 6.498022 8.157910 6.177768 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975363 4.812361 0.000000 39 H 3.135345 4.678212 2.401712 0.000000 40 H 4.986892 6.192089 6.023741 4.948128 0.000000 41 H 4.510849 6.278300 4.741082 2.495395 4.297308 42 H 6.247486 7.042238 4.523982 5.261219 4.306523 43 H 6.831426 5.626114 6.641824 8.315986 9.351579 44 H 7.182067 8.308155 3.713299 4.573611 6.813143 45 H 7.950678 6.658838 7.493791 9.290994 11.199998 46 H 5.620725 5.092381 4.207776 5.937773 9.433581 47 H 9.705371 8.495276 8.826164 10.719884 13.288433 48 H 7.922213 7.343376 6.295817 8.002690 11.857125 41 42 43 44 45 41 H 0.000000 42 H 6.049636 0.000000 43 H 10.460686 7.595435 0.000000 44 H 5.553266 4.165320 9.357860 0.000000 45 H 11.635334 9.351965 2.297322 10.328870 0.000000 46 H 8.421689 7.814533 4.764749 7.318269 4.294074 47 H 13.172892 11.221999 4.718018 11.487196 2.455937 48 H 10.455793 9.999479 6.316574 8.894830 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833374 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6012326309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5590937422 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3611 233. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000396 -0.000002855 -0.000001870 2 9 0.000000265 -0.000001916 -0.000000420 3 9 -0.000000244 0.000001547 0.000000155 4 8 -0.000000205 0.000001337 0.000000445 5 7 0.000000088 -0.000000712 0.000002730 6 7 0.000000070 -0.000000289 -0.000001254 7 7 0.000000008 0.000000517 0.000003189 8 7 0.000000123 -0.000000802 0.000004485 9 7 -0.000000230 0.000001683 -0.000000185 10 6 0.000000001 0.000000153 0.000000064 11 6 0.000000068 -0.000000355 -0.000001462 12 6 0.000000173 -0.000001134 0.000001135 13 6 -0.000000060 0.000000499 0.000000113 14 6 -0.000000173 0.000000960 -0.000002529 15 6 0.000000052 -0.000000989 -0.000001467 16 6 0.000000090 -0.000000526 -0.000000087 17 6 -0.000000311 0.000001919 0.000000294 18 6 0.000000227 -0.000001199 -0.000001352 19 6 -0.000000018 -0.000000204 -0.000000142 20 6 -0.000000312 0.000002288 0.000000389 21 6 0.000000127 -0.000001332 0.000003350 22 6 0.000000360 -0.000002604 -0.000001755 23 6 -0.000000142 0.000001222 0.000000147 24 6 0.000000061 -0.000000632 -0.000001152 25 6 0.000000056 0.000000492 0.000004533 26 6 0.000000147 -0.000001348 -0.000001518 27 6 -0.000000083 0.000000756 -0.000000511 28 6 0.000000100 -0.000000816 -0.000001254 29 6 -0.000000209 0.000001379 -0.000000282 30 6 -0.000000093 0.000000582 -0.000000653 31 6 -0.000000212 0.000001194 -0.000000341 32 1 0.000000152 -0.000001163 -0.000001802 33 1 0.000000215 -0.000001199 0.000001304 34 1 0.000000306 -0.000002098 0.000000842 35 1 -0.000000284 0.000001772 -0.000002223 36 1 -0.000000238 0.000001412 -0.000002556 37 1 -0.000000120 0.000000574 -0.000003639 38 1 -0.000000193 0.000001460 0.000001551 39 1 -0.000000374 0.000002751 0.000000569 40 1 0.000000150 -0.000001032 -0.000000316 41 1 -0.000000482 0.000003380 0.000000608 42 1 0.000000394 -0.000002371 0.000002944 43 1 0.000000495 -0.000003548 -0.000001795 44 1 -0.000000136 0.000001283 0.000005283 45 1 0.000000348 -0.000002469 -0.000001958 46 1 -0.000000192 0.000001404 -0.000000276 47 1 0.000000189 -0.000001427 -0.000001515 48 1 -0.000000349 0.000002459 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005283 RMS 0.000001451 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 0.000000028 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -9.55D-12 DEPred=-4.98D-11 R= 1.92D-01 Trust test= 1.92D-01 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.37708809D-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: 0.85825 0.14175 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 -0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 -0.00000 0.00000 0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 -0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 0.00000 -0.00000 0.00000 2.92708 R18 2.90266 0.00000 -0.00000 0.00000 0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 -0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 -0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 -0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 -0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 -0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 0.00000 0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 0.00000 -0.00000 0.00000 0.00000 2.61732 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 0.00000 -0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 -0.00000 -0.00000 0.00000 0.00000 2.04155 R43 2.61830 -0.00000 0.00000 -0.00000 0.00000 2.61830 R44 2.04917 0.00000 -0.00000 0.00000 0.00000 2.04917 R45 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 -0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 -0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 0.00000 -0.00000 0.00000 0.00000 1.56136 A2 1.87569 -0.00000 -0.00000 0.00000 0.00000 1.87569 A3 2.09721 -0.00000 0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 0.00000 -0.00000 0.00000 -0.00000 1.91070 A5 2.26821 0.00000 -0.00000 0.00000 0.00000 2.26821 A6 1.95297 0.00000 -0.00000 0.00000 0.00000 1.95297 A7 1.79173 -0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 0.00000 -0.00000 0.00000 0.00000 1.79082 A9 1.87538 -0.00000 0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 -0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 -0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 0.00000 -0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 -0.00000 0.00000 0.00000 1.91008 A14 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 0.00000 -0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 0.00000 -0.00000 0.00000 0.00000 1.85630 A18 1.92548 -0.00000 -0.00000 0.00000 -0.00000 1.92548 A19 1.89944 0.00000 0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 0.00000 -0.00000 0.00000 1.87472 A21 1.93250 -0.00000 -0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 0.00000 -0.00000 0.00000 0.00000 1.89912 A25 1.94837 -0.00000 0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 0.00000 -0.00000 0.00000 0.00000 2.03128 A30 1.92431 0.00000 -0.00000 0.00000 0.00000 1.92431 A31 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 -0.00000 -0.00000 0.00000 0.00000 1.91882 A33 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 0.00000 0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A36 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-3.13859 D115 3.14063 -0.00000 0.00000 -0.00000 0.00000 3.14063 D116 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D117 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 0.00000 -0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.619935D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758885 -1.708882 2.595367 2 9 0 -3.549897 -0.981860 1.771367 3 9 0 -6.992978 -0.952894 -1.393267 4 8 0 -0.814895 0.231191 -1.270370 5 7 0 -2.111723 2.017695 0.699428 6 7 0 1.553705 -1.055948 0.250853 7 7 0 -1.843991 2.724642 -0.423030 8 7 0 -3.651460 3.571102 0.626979 9 7 0 8.626126 1.001734 -1.667481 10 6 0 -1.512631 -0.224617 -0.138027 11 6 0 -0.879757 -1.584678 0.284828 12 6 0 -1.359974 0.815570 0.999486 13 6 0 -2.998399 -0.432619 -0.467548 14 6 0 -0.817425 -2.562696 -0.892869 15 6 0 0.487347 -1.413740 0.896259 16 6 0 -3.943222 -0.796310 0.490266 17 6 0 -3.470654 -0.255253 -1.767946 18 6 0 2.655983 -0.987366 1.076717 19 6 0 -5.286858 -0.977077 0.213086 20 6 0 -4.810290 -0.426559 -2.099266 21 6 0 -3.195484 2.528525 1.301658 22 6 0 2.413458 -1.305274 2.384418 23 6 0 -5.696582 -0.784503 -1.096940 24 6 0 3.950455 -0.574592 0.500786 25 6 0 -2.794214 3.643728 -0.420089 26 6 0 5.148904 -0.723979 1.209461 27 6 0 3.985162 -0.018169 -0.783516 28 6 0 6.353260 -0.318272 0.657503 29 6 0 5.184380 0.389015 -1.346553 30 6 0 6.374169 0.241662 -0.625170 31 6 0 7.619618 0.661824 -1.202077 32 1 0 -1.533294 -2.001975 1.055957 33 1 0 -0.304789 1.077918 1.097327 34 1 0 -1.724105 0.427695 1.949754 35 1 0 -0.155898 -2.177033 -1.669254 36 1 0 -1.812403 -2.713212 -1.318435 37 1 0 -0.436373 -3.529177 -0.554809 38 1 0 -1.006734 1.179326 -1.369373 39 1 0 -2.756417 0.018038 -2.534809 40 1 0 -5.984388 -1.255944 0.992391 41 1 0 -5.164704 -0.286474 -3.113106 42 1 0 -3.603696 2.118390 2.213963 43 1 0 3.097934 -1.312035 3.219589 44 1 0 -2.863450 4.390509 -1.197693 45 1 0 5.150331 -1.171964 2.196973 46 1 0 3.058047 0.092334 -1.333320 47 1 0 7.277074 -0.438586 1.211709 48 1 0 5.203447 0.821603 -2.340402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446700 0.000000 3 F 8.750548 4.676596 0.000000 4 O 4.602672 4.266602 6.291730 0.000000 5 N 5.071721 3.494957 6.085263 2.958624 0.000000 6 N 2.560235 5.325805 8.703995 3.095337 4.804566 7 N 5.961697 4.632888 6.401383 2.827423 1.353280 8 N 7.155692 4.695678 5.976092 4.775043 2.188404 9 N 9.349481 12.806868 15.743322 9.480734 11.042456 10 C 3.851528 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114938 6.370763 2.391699 3.829715 12 C 3.661865 2.936378 6.370515 2.406420 1.449229 13 C 5.012732 2.370349 4.133316 2.419268 2.855182 14 C 3.921931 4.130811 6.401509 2.819276 5.019023 15 C 1.745798 4.153514 7.836426 3.015943 4.309136 16 C 5.232021 1.352905 3.587928 3.733902 3.364039 17 C 6.248243 3.613997 3.610243 2.745408 3.619519 18 C 2.534929 6.244639 9.960144 4.363564 5.648341 19 C 6.539251 2.333515 2.343459 4.864052 4.391659 20 C 7.395920 4.108375 2.353634 4.133144 4.592311 21 C 5.938547 3.559359 5.814109 4.190498 1.340958 22 C 1.716104 6.003502 10.142786 5.112774 5.861619 23 C 7.494042 3.588090 1.340451 4.989246 4.891878 24 C 3.982462 7.618106 11.112573 5.147314 6.596166 25 C 7.097037 5.173935 6.301241 4.035603 2.088803 26 C 4.707763 8.720745 12.419819 6.529075 7.777764 27 C 4.968322 8.014565 11.034721 4.831124 6.596655 28 C 6.081623 9.987671 13.517784 7.443188 8.781482 29 C 6.286884 9.374877 12.251161 6.001834 7.750596 30 C 6.760762 10.282388 13.442380 7.217967 8.770360 31 C 8.192099 11.674808 14.702783 8.445775 10.007651 32 H 2.776648 2.370472 6.075147 3.303774 4.076695 33 H 3.337931 3.902274 7.420184 2.565763 2.075214 34 H 3.338716 2.313479 6.390840 3.351786 2.059529 35 H 4.386683 4.978509 6.951284 2.528425 5.199197 36 H 4.789368 3.945040 5.471990 3.109154 5.151974 37 H 3.829585 4.646930 7.094316 3.846515 5.928549 38 H 5.213283 4.582865 6.354687 0.972400 2.490743 39 H 6.454325 4.491387 4.493804 2.326747 3.856753 40 H 6.945964 2.570733 2.607769 5.835693 5.079377 41 H 8.348581 5.191265 2.597027 4.752314 5.400490 42 H 5.815977 3.132145 5.825129 4.845565 2.128366 43 H 2.453221 6.811757 11.101078 6.152358 6.676739 44 H 8.044327 6.176477 6.755976 4.637001 3.129602 45 H 4.442049 8.712707 12.664824 7.040968 8.071802 46 H 4.895417 7.379560 10.105405 3.875942 5.879251 47 H 6.783432 10.855030 14.514985 8.490541 9.718295 48 H 7.107693 9.837691 12.361177 6.141173 8.011424 6 7 8 9 10 6 N 0.000000 7 N 5.127506 0.000000 8 N 6.974582 2.255207 0.000000 9 N 7.611387 10.683653 12.751679 0.000000 10 C 3.200742 2.981469 4.423494 10.326547 0.000000 11 C 2.490471 4.472253 5.863571 10.043050 1.558557 12 C 3.542958 2.429482 3.603141 10.337774 1.548945 13 C 4.650407 3.361984 4.201697 11.773988 1.536020 14 C 3.033257 5.406527 6.925689 10.123529 2.553372 15 C 1.296797 4.929693 6.484665 8.868314 2.546306 16 C 5.508260 4.199760 4.379280 12.879338 2.574754 17 C 5.473650 3.651658 4.517671 12.162327 2.547829 18 C 1.379048 6.023123 7.795238 6.865111 4.408484 19 C 6.841121 5.095164 4.850954 14.178270 3.864487 20 C 6.813194 4.640987 4.975599 13.519014 3.842108 21 C 6.042137 2.199896 1.322903 12.284028 3.533338 22 C 2.313750 6.499836 7.978149 7.767716 4.790065 23 C 7.379491 5.254590 5.111332 14.444934 4.328791 24 C 2.457353 6.731567 8.659782 5.389628 5.511431 25 C 6.437508 1.321988 1.355175 11.788142 4.084863 26 C 3.735585 7.966091 9.809863 4.831765 6.814774 27 C 2.838819 6.452285 8.555136 4.833233 5.539405 28 C 4.872911 8.810324 10.734178 3.509115 7.906572 29 C 4.221543 7.463648 9.596487 3.510561 6.832791 30 C 5.068342 8.587445 10.637965 2.595271 7.915576 31 C 6.469702 9.717100 11.783316 1.159827 9.236663 32 H 3.327570 4.962343 5.977444 10.938611 2.141268 33 H 2.953625 2.718884 4.199690 9.349397 2.163696 34 H 3.978881 3.304609 3.917324 10.979126 2.197513 35 H 2.804708 5.331900 7.108635 9.339620 2.827952 36 H 4.066924 5.511171 6.830765 11.085376 2.770619 37 H 3.275113 6.411631 7.883360 10.192943 3.500308 38 H 3.765293 1.996138 4.086636 9.639108 1.934735 39 H 5.243139 3.552160 4.839656 11.457845 2.711171 40 H 7.577118 5.915350 5.373681 15.021290 4.726319 41 H 7.552835 5.227854 5.582027 13.926102 4.710897 42 H 6.366239 3.227668 2.152016 12.879483 3.923530 43 H 3.356132 7.347521 8.724733 7.732910 5.806322 44 H 7.160547 2.101074 2.149842 11.988113 4.924123 45 H 4.091035 8.424280 10.120923 5.633837 7.123535 46 H 2.468036 5.638054 7.807822 5.651741 4.735006 47 H 5.836209 9.791436 11.655572 3.490587 8.895307 48 H 4.853908 7.547467 9.735218 3.492850 7.144980 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909993 3.078112 0.000000 15 C 1.507329 2.897081 3.869496 2.494696 0.000000 16 C 3.169944 3.087171 1.393689 3.847569 4.491769 17 C 3.562864 3.641472 1.394819 3.623489 4.909772 18 C 3.672237 4.402778 5.887660 4.292493 2.217508 19 C 4.449366 4.387758 2.448824 4.869615 5.830853 20 C 4.740699 4.801023 2.438337 4.686303 6.165440 21 C 4.828558 2.528758 3.455041 6.032549 5.410088 22 C 3.915560 4.544756 6.179275 4.770779 2.436449 23 C 5.074580 5.075569 2.792874 5.197094 6.527616 24 C 4.939419 5.511979 7.017436 5.350468 3.585204 25 C 5.612333 3.474294 4.081734 6.530767 6.170851 26 C 6.159586 6.691771 8.323209 6.587697 4.722709 27 C 5.221374 5.696025 7.002980 5.436122 4.123587 28 C 7.352497 7.803623 9.419785 7.672015 5.972101 29 C 6.582600 6.965229 8.270768 6.703737 5.508379 30 C 7.535454 7.923753 9.398114 7.723673 6.301570 31 C 8.916110 9.246815 10.699515 9.037523 7.718825 32 H 1.093567 2.823436 2.632580 2.150535 2.110572 33 H 2.842562 1.091703 3.462093 4.180640 2.622265 34 H 2.744913 1.089057 2.864841 4.224336 3.064516 35 H 2.166401 4.186604 3.544982 1.090471 2.752860 36 H 2.171145 4.246145 2.707711 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223696 2.422518 2.716318 3.776985 3.753580 39 H 3.747119 3.882957 2.129605 3.621580 4.933987 40 H 5.163910 5.067191 3.424239 5.653257 6.474373 41 H 5.620681 5.709981 3.422457 5.386044 7.020785 42 H 4.985390 2.864713 3.750271 6.271226 5.563175 43 H 4.950675 5.415580 7.178693 5.814336 3.496194 44 H 6.468057 4.457379 4.879947 7.254391 7.021523 45 H 6.339448 6.911464 8.605121 6.862607 4.847033 46 H 4.575704 5.048165 6.140495 4.718312 3.721260 47 H 8.288940 8.730209 10.411786 8.629137 6.866646 48 H 7.048929 7.364332 8.505936 7.056893 6.141199 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627966 6.794394 0.000000 19 C 1.383786 2.782825 7.989661 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503141 4.153025 6.830209 4.224699 4.786064 22 C 6.652386 7.277874 1.367467 8.007325 8.547403 23 C 2.365087 2.384347 8.633150 1.386048 1.385025 24 C 7.896797 7.766723 1.475716 9.250552 9.139630 25 C 4.675778 4.180472 7.306991 5.288291 4.842668 26 C 9.120813 9.131344 2.510309 10.486274 10.498651 27 C 8.067670 7.524261 2.483249 9.374597 8.902693 28 C 10.308929 10.119094 3.780646 11.667213 11.499406 29 C 9.385734 8.689204 3.762904 10.674525 10.056100 30 C 10.429293 9.923377 4.269876 11.754469 11.300956 31 C 11.776648 11.142503 5.705296 13.086855 12.509681 32 H 2.753432 3.844325 4.310442 3.981217 4.814153 33 H 4.137565 4.473236 3.609986 5.461309 5.725486 34 H 2.924512 4.163910 4.685058 4.205069 5.162252 35 H 4.573155 3.832830 4.106378 5.595520 4.991236 36 H 3.389145 2.998902 5.355537 4.175111 3.850428 37 H 4.567136 4.625704 4.322655 5.534445 5.580567 38 H 3.998044 2.878850 4.908504 5.047148 4.192689 39 H 3.350037 1.083006 6.583923 3.865787 2.146103 40 H 2.151686 3.865191 8.644956 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403216 4.637616 7.079734 4.051969 5.151366 43 H 7.569217 8.314966 2.211930 8.913809 9.571535 44 H 5.560414 4.719851 8.034838 6.055921 5.273250 45 H 9.259950 9.533223 2.740588 10.625850 10.873236 46 H 7.289233 6.552378 2.671270 8.554089 7.922540 47 H 11.249155 11.154623 4.655520 12.615054 12.532640 48 H 9.710401 8.759416 4.630188 10.945412 10.094107 21 22 23 24 25 21 C 0.000000 22 C 6.879725 0.000000 23 C 4.794260 8.841030 0.000000 24 C 7.831678 2.538568 9.780701 0.000000 25 C 2.090242 7.712181 5.337706 8.008296 0.000000 26 C 8.956344 3.033330 11.088179 1.400292 9.210072 27 C 7.899068 3.763336 9.717081 1.400087 7.713722 28 C 9.984873 4.413439 12.185817 2.421514 10.026711 29 C 9.045034 4.946591 10.946907 2.421522 8.666571 30 C 10.026000 5.209402 12.123474 2.794359 9.781378 31 C 11.256984 6.620915 13.394928 4.229802 10.860531 32 H 4.832047 4.222210 4.842538 5.693605 5.970142 33 H 3.240699 3.837327 6.111862 4.603668 3.883705 34 H 2.645462 4.506833 5.150955 5.941778 4.135717 35 H 6.340953 4.877890 5.741591 4.913148 6.511712 36 H 6.021097 5.792349 4.342329 6.410444 6.494741 37 H 6.910494 4.659006 5.957931 5.393340 7.551698 38 H 3.707475 5.653486 5.091710 5.580990 3.188966 39 H 4.605845 7.257931 3.369882 7.385674 4.197511 40 H 4.711246 8.512578 2.161110 9.970307 6.014906 41 H 5.593942 9.417497 2.143793 9.809656 5.321471 42 H 1.080347 6.925075 4.875350 8.200752 3.149627 43 H 7.618101 1.079845 9.810924 2.943214 8.516117 44 H 3.134324 8.550978 5.900639 8.600370 1.080344 45 H 9.173213 2.746521 11.342641 2.161853 9.651720 46 H 7.210047 4.023727 8.801605 2.145956 6.906182 47 H 10.885142 5.077514 13.182005 3.404453 10.989035 48 H 9.312369 5.884859 11.087669 3.404658 8.695664 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805043 6.145934 8.074117 7.524362 8.389760 33 H 5.744752 4.810682 6.817067 6.047984 6.948007 34 H 7.008042 6.345494 8.214025 7.654691 8.499818 35 H 6.208003 4.753273 7.158068 5.933574 7.041447 36 H 7.668579 6.415696 8.736025 7.653729 8.731086 37 H 6.494390 5.650616 7.607807 6.897242 7.785093 38 H 6.940090 5.166841 7.779495 6.241394 7.477352 39 H 8.778625 6.965431 9.658684 8.037775 9.330828 40 H 11.148108 10.201856 12.377760 11.529003 12.553616 41 H 11.191359 9.445582 12.119488 10.520481 11.815852 42 H 9.257219 8.434485 10.368262 9.638376 10.542324 43 H 2.931365 4.299548 4.260164 5.300611 5.284872 44 H 9.805621 8.155456 10.514852 8.988975 10.142698 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261756 3.316124 0.000000 34 H 9.863773 2.595878 1.778730 0.000000 35 H 8.290718 3.058536 4.274441 4.726638 0.000000 36 H 10.018354 2.494292 4.741463 4.533669 1.776111 37 H 9.103979 2.475913 4.896141 4.856741 1.774528 38 H 8.643480 4.034869 2.566636 3.477956 3.475485 39 H 10.481065 4.297684 4.508463 4.620042 3.511442 40 H 13.912674 4.513628 6.141316 4.679871 6.473335 41 H 12.961102 5.788883 6.573285 6.162816 5.545003 42 H 11.821746 4.754466 3.634865 2.541872 6.739239 43 H 6.625170 5.158062 4.668447 5.281213 5.936029 44 H 11.126446 6.907395 4.773586 5.187333 7.119397 45 H 4.584070 6.830936 6.002460 7.062429 6.641833 46 H 4.598855 5.583474 4.264749 5.810337 3.948712 47 H 2.674809 8.949359 7.732885 9.072838 8.159119 48 H 2.675666 8.055528 6.498026 8.157915 6.177770 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975367 4.812362 0.000000 39 H 3.135355 4.678220 2.401712 0.000000 40 H 4.986883 6.192083 6.023745 4.948128 0.000000 41 H 4.510855 6.278305 4.741084 2.495396 4.297308 42 H 6.247474 7.042233 4.523975 5.261197 4.306513 43 H 6.831425 5.626111 6.641819 8.315986 9.351585 44 H 7.182069 8.308154 3.713296 4.573602 6.813160 45 H 7.950674 6.658831 7.493787 9.290992 11.200002 46 H 5.620729 5.092386 4.207766 5.937768 9.433579 47 H 9.705367 8.495269 8.826160 10.719881 13.288437 48 H 7.922215 7.343378 6.295810 8.002684 11.857123 41 42 43 44 45 41 H 0.000000 42 H 6.049610 0.000000 43 H 10.460688 7.595455 0.000000 44 H 5.553264 4.165320 9.357857 0.000000 45 H 11.635333 9.351989 2.297324 10.328870 0.000000 46 H 8.421684 7.814534 4.764748 7.318253 4.294074 47 H 13.172889 11.222023 4.718019 11.487193 2.455937 48 H 10.455786 9.999483 6.316573 8.894813 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833373 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6011386261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5589997311 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3452 3291. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 814 242. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.34D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000412 -0.000002860 -0.000001882 2 9 0.000000277 -0.000001880 -0.000000399 3 9 -0.000000241 0.000001547 0.000000158 4 8 -0.000000205 0.000001375 0.000000477 5 7 0.000000093 -0.000000749 0.000002524 6 7 0.000000007 -0.000000303 -0.000001296 7 7 -0.000000093 0.000000313 0.000003412 8 7 0.000000149 -0.000000515 0.000004619 9 7 -0.000000314 0.000001673 -0.000000120 10 6 -0.000000035 0.000000130 0.000000123 11 6 0.000000012 -0.000000277 -0.000001474 12 6 0.000000145 -0.000001048 0.000001208 13 6 -0.000000097 0.000000500 0.000000099 14 6 -0.000000161 0.000000932 -0.000002537 15 6 0.000000169 -0.000001009 -0.000001497 16 6 0.000000091 -0.000000504 -0.000000196 17 6 -0.000000238 0.000001899 0.000000412 18 6 0.000000165 -0.000001243 -0.000001373 19 6 0.000000033 -0.000000182 -0.000000132 20 6 -0.000000338 0.000002278 0.000000382 21 6 0.000000407 -0.000001467 0.000003319 22 6 0.000000352 -0.000002618 -0.000001660 23 6 -0.000000151 0.000001225 0.000000165 24 6 0.000000081 -0.000000608 -0.000001133 25 6 -0.000000048 0.000000391 0.000004375 26 6 0.000000177 -0.000001389 -0.000001476 27 6 -0.000000145 0.000000763 -0.000000547 28 6 0.000000082 -0.000000831 -0.000001118 29 6 -0.000000285 0.000001368 -0.000000349 30 6 -0.000000162 0.000000565 -0.000000597 31 6 0.000000063 0.000001257 -0.000000501 32 1 0.000000149 -0.000001136 -0.000001831 33 1 0.000000164 -0.000001205 0.000001313 34 1 0.000000323 -0.000002113 0.000000819 35 1 -0.000000276 0.000001777 -0.000002225 36 1 -0.000000229 0.000001419 -0.000002541 37 1 -0.000000119 0.000000575 -0.000003643 38 1 -0.000000178 0.000001469 0.000001508 39 1 -0.000000407 0.000002706 0.000000534 40 1 0.000000146 -0.000001023 -0.000000320 41 1 -0.000000486 0.000003376 0.000000584 42 1 0.000000370 -0.000002351 0.000002961 43 1 0.000000485 -0.000003525 -0.000001796 44 1 -0.000000157 0.000001304 0.000005270 45 1 0.000000342 -0.000002419 -0.000001976 46 1 -0.000000194 0.000001361 -0.000000292 47 1 0.000000209 -0.000001385 -0.000001497 48 1 -0.000000343 0.000002437 0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005270 RMS 0.000001448 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 0.000000053 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= -1.41D-11 DEPred=-2.62D-12 R= 5.38D+00 Trust test= 5.38D+00 RLast= 3.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-6.04782946D-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= 1.63056410D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53309 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 -0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 -0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 -0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 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1.87569 A3 2.09721 -0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 -0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 -0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 -0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 0.00000 0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 0.00000 0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 -0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85630 0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 -0.00000 0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 0.00000 -0.00000 -0.00000 1.87471 A21 1.93250 0.00000 0.00000 0.00000 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0.00000 -0.00525 D121 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.602499D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758877 -1.708901 2.595351 2 9 0 -3.549894 -0.981858 1.771365 3 9 0 -6.992987 -0.952882 -1.393254 4 8 0 -0.814902 0.231190 -1.270382 5 7 0 -2.111720 2.017687 0.699429 6 7 0 1.553704 -1.055954 0.250844 7 7 0 -1.844007 2.724629 -0.423036 8 7 0 -3.651429 3.571122 0.627026 9 7 0 8.626128 1.001747 -1.667466 10 6 0 -1.512632 -0.224622 -0.138038 11 6 0 -0.879758 -1.584685 0.284809 12 6 0 -1.359970 0.815560 0.999478 13 6 0 -2.998403 -0.432620 -0.467552 14 6 0 -0.817425 -2.562695 -0.892895 15 6 0 0.487345 -1.413751 0.896244 16 6 0 -3.943222 -0.796307 0.490266 17 6 0 -3.470662 -0.255255 -1.767949 18 6 0 2.655980 -0.987373 1.076712 19 6 0 -5.286860 -0.977069 0.213091 20 6 0 -4.810300 -0.426556 -2.099263 21 6 0 -3.195451 2.528539 1.301693 22 6 0 2.413450 -1.305287 2.384410 23 6 0 -5.696589 -0.784495 -1.096933 24 6 0 3.950453 -0.574595 0.500785 25 6 0 -2.794213 3.643733 -0.420067 26 6 0 5.148893 -0.723921 1.209490 27 6 0 3.985171 -0.018228 -0.783541 28 6 0 6.353249 -0.318210 0.657537 29 6 0 5.184390 0.388958 -1.346573 30 6 0 6.374170 0.241666 -0.625163 31 6 0 7.619619 0.661833 -1.202065 32 1 0 -1.533295 -2.001989 1.055934 33 1 0 -0.304784 1.077908 1.097315 34 1 0 -1.724097 0.427682 1.949746 35 1 0 -0.155897 -2.177027 -1.669277 36 1 0 -1.812403 -2.713207 -1.318463 37 1 0 -0.436374 -3.529179 -0.554842 38 1 0 -1.006743 1.179325 -1.369383 39 1 0 -2.756427 0.018033 -2.534815 40 1 0 -5.984388 -1.255933 0.992400 41 1 0 -5.164718 -0.286471 -3.113101 42 1 0 -3.603646 2.118411 2.214010 43 1 0 3.097923 -1.312052 3.219585 44 1 0 -2.863459 4.390514 -1.197670 45 1 0 5.150313 -1.171856 2.197024 46 1 0 3.058064 0.092229 -1.333367 47 1 0 7.277055 -0.438476 1.211766 48 1 0 5.203466 0.821501 -2.340442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446690 0.000000 3 F 8.750540 4.676596 0.000000 4 O 4.602676 4.266602 6.291730 0.000000 5 N 5.071716 3.494948 6.085259 2.958625 0.000000 6 N 2.560235 5.325804 8.704000 3.095345 4.804563 7 N 5.961699 4.632871 6.401360 2.827418 1.353280 8 N 7.155680 4.695684 5.976132 4.775060 2.188404 9 N 9.349484 12.806863 15.743333 9.480742 11.042450 10 C 3.851526 2.893036 5.669235 1.405986 2.467428 11 C 2.835341 3.114944 6.370765 2.391700 3.829715 12 C 3.661861 2.936373 6.370514 2.406419 1.449229 13 C 5.012726 2.370349 4.133316 2.419268 2.855181 14 C 3.921933 4.130825 6.401518 2.819272 5.019023 15 C 1.745797 4.153513 7.836427 3.015949 4.309134 16 C 5.232012 1.352905 3.587929 3.733902 3.364032 17 C 6.248238 3.613997 3.610243 2.745408 3.619522 18 C 2.534929 6.244633 9.960145 4.363572 5.648335 19 C 6.539242 2.333515 2.343459 4.864052 4.391651 20 C 7.395914 4.108375 2.353634 4.133144 4.592312 21 C 5.938532 3.559369 5.814147 4.190513 1.340957 22 C 1.716104 6.003491 10.142781 5.112781 5.861611 23 C 7.494033 3.588090 1.340451 4.989246 4.891874 24 C 3.982463 7.618099 11.112578 5.147323 6.596160 25 C 7.097034 5.173927 6.301244 4.035611 2.088802 26 C 4.707763 8.720729 12.419821 6.529077 7.777729 27 C 4.968325 8.014570 11.034731 4.831141 6.596683 28 C 6.081623 9.987656 13.517788 7.443191 8.781450 29 C 6.286886 9.374881 12.251173 6.001850 7.750620 30 C 6.760764 10.282383 13.442389 7.217976 8.770355 31 C 8.192101 11.674803 14.702793 8.445784 10.007646 32 H 2.776645 2.370480 6.075146 3.303774 4.076697 33 H 3.337932 3.902271 7.420183 2.565764 2.075214 34 H 3.338706 2.313473 6.390838 3.351786 2.059528 35 H 4.386685 4.978520 6.951297 2.528421 5.199195 36 H 4.789369 3.945058 5.472001 3.109147 5.151974 37 H 3.829589 4.646944 7.094323 3.846512 5.928549 38 H 5.213288 4.582862 6.354683 0.972401 2.490744 39 H 6.454322 4.491387 4.493804 2.326747 3.856760 40 H 6.945952 2.570732 2.607770 5.835692 5.079367 41 H 8.348576 5.191265 2.597027 4.752314 5.400493 42 H 5.815956 3.132171 5.825189 4.845584 2.128367 43 H 2.453220 6.811742 11.101070 6.152365 6.676730 44 H 8.044327 6.176467 6.755970 4.637009 3.129602 45 H 4.442047 8.712685 12.664825 7.040968 8.071746 46 H 4.895422 7.379575 10.105419 3.875970 5.879313 47 H 6.783431 10.855010 14.514988 8.490540 9.718247 48 H 7.107697 9.837701 12.361192 6.141192 8.011468 6 7 8 9 10 6 N 0.000000 7 N 5.127511 0.000000 8 N 6.974580 2.255206 0.000000 9 N 7.611387 10.683663 12.751659 0.000000 10 C 3.200744 2.981462 4.423511 10.326548 0.000000 11 C 2.490471 4.472249 5.863584 10.043051 1.558557 12 C 3.542953 2.429482 3.603142 10.337766 1.548944 13 C 4.650410 3.361969 4.201726 11.773993 1.536020 14 C 3.033259 5.406518 6.925710 10.123531 2.553372 15 C 1.296796 4.929695 6.484666 8.868315 2.546307 16 C 5.508261 4.199740 4.379302 12.879338 2.574753 17 C 5.473656 3.651644 4.517714 12.162339 2.547829 18 C 1.379048 6.023129 7.795223 6.865113 4.408484 19 C 6.841123 5.095141 4.850981 14.178274 3.864487 20 C 6.813200 4.640970 4.975647 13.519027 3.842108 21 C 6.042132 2.199896 1.322903 12.284003 3.533355 22 C 2.313749 6.499840 7.978128 7.767720 4.790063 23 C 7.379495 5.254568 5.111372 14.444943 4.328791 24 C 2.457353 6.731575 8.659765 5.389629 5.511432 25 C 6.437512 1.321988 1.355174 11.788141 4.084869 26 C 3.735589 7.966071 9.809808 4.831766 6.814767 27 C 2.838813 6.452330 8.555163 4.833234 5.539415 28 C 4.872915 8.810308 10.734125 3.509117 7.906566 29 C 4.221539 7.463689 9.596509 3.510561 6.832800 30 C 5.068343 8.587456 10.637946 2.595271 7.915578 31 C 6.469703 9.717111 11.783297 1.159827 9.236665 32 H 3.327569 4.962340 5.977459 10.938611 2.141268 33 H 2.953618 2.718891 4.199681 9.349385 2.163696 34 H 3.978872 3.304608 3.917322 10.979113 2.197511 35 H 2.804711 5.331892 7.108655 9.339623 2.827952 36 H 4.066926 5.511157 6.830793 11.085378 2.770618 37 H 3.275115 6.411624 7.883379 10.192946 3.500308 38 H 3.765302 1.996134 4.086651 9.639117 1.934735 39 H 5.243146 3.552152 4.839702 11.457860 2.711171 40 H 7.577119 5.915326 5.373700 15.021290 4.726319 41 H 7.552842 5.227839 5.582081 13.926119 4.710898 42 H 6.366230 3.227668 2.152015 12.879447 3.923553 43 H 3.356132 7.347527 8.724707 7.732916 5.806320 44 H 7.160555 2.101074 2.149841 11.988122 4.924127 45 H 4.091044 8.424240 10.120840 5.633837 7.123525 46 H 2.468025 5.638133 7.807890 5.651741 4.735027 47 H 5.836214 9.791404 11.655495 3.490589 8.895297 48 H 4.853902 7.547531 9.735269 3.492849 7.144994 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909992 3.078116 0.000000 15 C 1.507330 2.897078 3.869496 2.494698 0.000000 16 C 3.169947 3.087168 1.393688 3.847580 4.491768 17 C 3.562862 3.641473 1.394819 3.623488 4.909772 18 C 3.672238 4.402770 5.887660 4.292497 2.217508 19 C 4.449370 4.387755 2.448824 4.869627 5.830852 20 C 4.740698 4.801024 2.438337 4.686305 6.165440 21 C 4.828571 2.528759 3.455072 6.032569 5.410086 22 C 3.915560 4.544747 6.179271 4.770782 2.436449 23 C 5.074581 5.075568 2.792874 5.197102 6.527615 24 C 4.939420 5.511971 7.017438 5.350472 3.585204 25 C 5.612338 3.474295 4.081740 6.530774 6.170854 26 C 6.159592 6.691741 8.323206 6.587720 4.722713 27 C 5.221369 5.696042 7.002991 5.436101 4.123584 28 C 7.352501 7.803596 9.419783 7.672035 5.972103 29 C 6.582596 6.965242 8.270778 6.703720 5.508377 30 C 7.535455 7.923745 9.398118 7.723675 6.301570 31 C 8.916112 9.246807 10.699520 9.037526 7.718826 32 H 1.093567 2.823440 2.632578 2.150534 2.110571 33 H 2.842563 1.091703 3.462093 4.180637 2.622263 34 H 2.744912 1.089057 2.864839 4.224336 3.064510 35 H 2.166401 4.186601 3.544988 1.090471 2.752861 36 H 2.171145 4.246145 2.707715 1.092585 3.447079 37 H 2.163945 4.705922 4.019986 1.092507 2.726526 38 H 3.223697 2.422519 2.716316 3.776982 3.753586 39 H 3.747115 3.882959 2.129605 3.621573 4.933987 40 H 5.163914 5.067186 3.424239 5.653271 6.474371 41 H 5.620679 5.709982 3.422457 5.386043 7.020785 42 H 4.985409 2.864715 3.750314 6.271255 5.563172 43 H 4.950675 5.415571 7.178688 5.814340 3.496194 44 H 6.468061 4.457380 4.879949 7.254396 7.021528 45 H 6.339459 6.911419 8.605115 6.862647 4.847041 46 H 4.575694 5.048208 6.140513 4.718268 3.721254 47 H 8.288947 8.730170 10.411781 8.629166 6.866650 48 H 7.048921 7.364359 8.505950 7.056862 6.141195 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627963 6.794398 0.000000 19 C 1.383786 2.782825 7.989659 0.000000 20 C 2.755758 1.390590 8.133060 2.424285 0.000000 21 C 3.503166 4.153065 6.830190 4.224728 4.786107 22 C 6.652378 7.277873 1.367467 8.007318 8.547401 23 C 2.365087 2.384346 8.633151 1.386047 1.385025 24 C 7.896795 7.766730 1.475716 9.250552 9.139637 25 C 4.675776 4.180487 7.306989 5.288288 4.842681 26 C 9.120805 9.131348 2.510309 10.486269 10.498656 27 C 8.067677 7.524274 2.483250 9.374605 8.902705 28 C 10.308922 10.119100 3.780646 11.667209 11.499413 29 C 9.385741 8.689218 3.762905 10.674534 10.056114 30 C 10.429293 9.923388 4.269877 11.754472 11.300967 31 C 11.776649 11.142514 5.705297 13.086859 12.509694 32 H 2.753434 3.844319 4.310441 3.981218 4.814148 33 H 4.137562 4.473237 3.609977 5.461306 5.725487 34 H 2.924508 4.163910 4.685045 4.205065 5.162251 35 H 4.573166 3.832834 4.106383 5.595533 4.991242 36 H 3.389159 2.998898 5.355540 4.175127 3.850429 37 H 4.567146 4.625702 4.322661 5.534456 5.580567 38 H 3.998040 2.878849 4.908512 5.047144 4.192687 39 H 3.350037 1.083006 6.583929 3.865787 2.146103 40 H 2.151686 3.865191 8.644951 1.082420 3.409506 41 H 3.838781 2.163385 8.899950 3.399324 1.083099 42 H 3.403261 4.637669 7.079708 4.052022 5.151426 43 H 7.569207 8.314964 2.211930 8.913798 9.571532 44 H 5.560407 4.719860 8.034842 6.055912 5.273255 45 H 9.259937 9.533225 2.740589 10.625841 10.873240 46 H 7.289249 6.552395 2.671271 8.554104 7.922556 47 H 11.249143 11.154627 4.655520 12.615047 12.532645 48 H 9.710413 8.759432 4.630189 10.945425 10.094123 21 22 23 24 25 21 C 0.000000 22 C 6.879700 0.000000 23 C 4.794298 8.841024 0.000000 24 C 7.831657 2.538569 9.780705 0.000000 25 C 2.090241 7.712175 5.337710 8.008295 0.000000 26 C 8.956287 3.033327 11.088180 1.400292 9.210037 27 C 7.899087 3.763342 9.717091 1.400087 7.713762 28 C 9.984818 4.413437 12.185819 2.421515 10.026679 29 C 9.045047 4.946596 10.946918 2.421522 8.666608 30 C 10.025977 5.209405 12.123482 2.794360 9.781379 31 C 11.256960 6.620919 13.394936 4.229803 10.860532 32 H 4.832064 4.222208 4.842535 5.693605 5.970148 33 H 3.240688 3.837321 6.111860 4.603657 3.883705 34 H 2.645459 4.506819 5.150953 5.941765 4.135716 35 H 6.340970 4.877895 5.741602 4.913152 6.511719 36 H 6.021124 5.792352 4.342339 6.410447 6.494748 37 H 6.910512 4.659012 5.957937 5.393344 7.551704 38 H 3.707489 5.653493 5.091707 5.581000 3.188975 39 H 4.605885 7.257933 3.369882 7.385684 4.197533 40 H 4.711269 8.512568 2.161110 9.970304 6.014899 41 H 5.593988 9.417497 2.143793 9.809665 5.321488 42 H 1.080347 6.925041 4.875410 8.200722 3.149627 43 H 7.618071 1.079845 9.810916 2.943216 8.516110 44 H 3.134324 8.550978 5.900635 8.600376 1.080344 45 H 9.173130 2.746513 11.342640 2.161853 9.651660 46 H 7.210105 4.023735 8.801619 2.145956 6.906262 47 H 10.885066 5.077510 13.182005 3.404453 10.988983 48 H 9.312408 5.884865 11.087684 3.404658 8.695729 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720269 3.721137 2.454037 2.454727 1.435444 32 H 6.805047 6.145929 8.074120 7.524358 8.389760 33 H 5.744716 4.810702 6.817034 6.047998 6.947997 34 H 7.008007 6.345505 8.213993 7.654699 8.499805 35 H 6.208028 4.753250 7.158089 5.933555 7.041451 36 H 7.668601 6.415677 8.736044 7.653713 8.731089 37 H 6.494424 5.650587 7.607836 6.897218 7.785097 38 H 6.940085 5.166871 7.779492 6.241420 7.477362 39 H 8.778633 6.965445 9.658694 8.037791 9.330841 40 H 11.148098 10.201862 12.377752 11.529010 12.553616 41 H 11.191368 9.445596 12.119500 10.520497 11.815867 42 H 9.257151 8.434494 10.368196 9.638379 10.542291 43 H 2.931358 4.299559 4.260160 5.300621 5.284877 44 H 9.805593 8.155505 10.514827 8.989022 10.142707 45 H 1.084376 3.401791 2.132086 3.872258 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261745 3.316130 0.000000 34 H 9.863761 2.595882 1.778730 0.000000 35 H 8.290721 3.058535 4.274436 4.726636 0.000000 36 H 10.018357 2.494292 4.741461 4.533671 1.776111 37 H 9.103983 2.475913 4.896140 4.856742 1.774527 38 H 8.643490 4.034870 2.566638 3.477956 3.475481 39 H 10.481080 4.297676 4.508466 4.620044 3.511439 40 H 13.912674 4.513631 6.141312 4.679866 6.473349 41 H 12.961119 5.788876 6.573287 6.162816 5.545008 42 H 11.821712 4.754491 3.634851 2.541870 6.739264 43 H 6.625176 5.158059 4.668442 5.281197 5.936033 44 H 11.126456 6.907399 4.773587 5.187331 7.119403 45 H 4.584070 6.830945 6.002406 7.062378 6.641875 46 H 4.598855 5.583465 4.264801 5.810372 3.948658 47 H 2.674810 8.949365 7.732839 9.072794 8.159151 48 H 2.675666 8.055521 6.498056 8.157937 6.177735 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975359 4.812359 0.000000 39 H 3.135342 4.678211 2.401713 0.000000 40 H 4.986902 6.192097 6.023740 4.948128 0.000000 41 H 4.510852 6.278302 4.741083 2.495396 4.297308 42 H 6.247515 7.042260 4.523991 5.261246 4.306560 43 H 6.831428 5.626117 6.641827 8.315988 9.351570 44 H 7.182072 8.308159 3.713303 4.573620 6.813146 45 H 7.950712 6.658889 7.493774 9.291000 11.199988 46 H 5.620689 5.092327 4.207818 5.937786 9.433593 47 H 9.705396 8.495313 8.826150 10.719890 13.288424 48 H 7.922185 7.343336 6.295847 8.002702 11.857135 41 42 43 44 45 41 H 0.000000 42 H 6.049671 0.000000 43 H 10.460686 7.595412 0.000000 44 H 5.553275 4.165320 9.357857 0.000000 45 H 11.635342 9.351895 2.297301 10.328816 0.000000 46 H 8.421699 7.814582 4.764763 7.318341 4.294074 47 H 13.172900 11.221935 4.718011 11.487147 2.455935 48 H 10.455804 9.999511 6.316586 8.894890 4.956298 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833368 0.0627952 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6005351751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5583963602 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1329 231. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000503 -0.000002737 -0.000001688 2 9 0.000000325 -0.000001916 -0.000000483 3 9 0.000000026 0.000001558 0.000000245 4 8 -0.000000102 0.000001301 0.000000515 5 7 0.000000801 -0.000000850 0.000002847 6 7 0.000000217 -0.000000120 -0.000001539 7 7 -0.000000090 0.000000728 0.000003508 8 7 0.000000055 -0.000000524 0.000004560 9 7 0.000000053 0.000001773 -0.000000280 10 6 -0.000000085 0.000000268 -0.000000099 11 6 0.000000016 -0.000000535 -0.000001470 12 6 0.000000019 -0.000001049 0.000001408 13 6 0.000000096 0.000000482 0.000000163 14 6 -0.000000134 0.000000990 -0.000002476 15 6 -0.000000063 -0.000001162 -0.000001472 16 6 -0.000000275 -0.000000573 -0.000000179 17 6 -0.000000309 0.000001818 0.000000302 18 6 0.000000148 -0.000001298 -0.000001386 19 6 0.000000409 -0.000000234 0.000000164 20 6 -0.000000258 0.000002344 0.000000409 21 6 -0.000000242 -0.000001434 0.000003164 22 6 0.000000276 -0.000002625 -0.000001756 23 6 -0.000000606 0.000001198 -0.000000100 24 6 0.000000005 -0.000000507 -0.000001125 25 6 -0.000000100 0.000000439 0.000004168 26 6 0.000000150 -0.000001485 -0.000001359 27 6 -0.000000048 0.000000748 -0.000000499 28 6 0.000000387 -0.000000760 -0.000001245 29 6 -0.000000265 0.000001479 -0.000000447 30 6 -0.000000062 0.000000570 -0.000000610 31 6 -0.000000670 0.000001027 -0.000000187 32 1 0.000000058 -0.000001039 -0.000001864 33 1 0.000000197 -0.000001266 0.000001250 34 1 0.000000414 -0.000002101 0.000000861 35 1 -0.000000259 0.000001785 -0.000002274 36 1 -0.000000200 0.000001429 -0.000002531 37 1 -0.000000137 0.000000600 -0.000003586 38 1 -0.000000301 0.000001339 0.000001537 39 1 -0.000000386 0.000002780 0.000000548 40 1 0.000000063 -0.000001032 -0.000000365 41 1 -0.000000483 0.000003383 0.000000579 42 1 0.000000524 -0.000002478 0.000002951 43 1 0.000000464 -0.000003560 -0.000001798 44 1 -0.000000086 0.000001285 0.000005295 45 1 0.000000344 -0.000002454 -0.000002067 46 1 -0.000000192 0.000001412 -0.000000248 47 1 0.000000151 -0.000001437 -0.000001559 48 1 -0.000000348 0.000002439 0.000000219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005295 RMS 0.000001458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000087 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 4.46D-11 DEPred=-2.60D-11 R=-1.71D+00 Trust test=-1.71D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26071 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.37695151D-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: 0.31611 0.68389 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 0.00000 2.55662 R4 2.53309 -0.00000 -0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 -0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 0.00000 -0.00000 2.60602 R12 2.49819 0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 -0.00000 0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 -0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 0.00000 -0.00000 0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 -0.00000 -0.00000 0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 0.00000 -0.00000 0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 0.00000 -0.00000 2.64578 R42 2.04155 -0.00000 -0.00000 0.00000 -0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 -0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 0.00000 -0.00000 0.00000 2.04757 R47 2.64509 -0.00000 -0.00000 0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 -0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 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0.00000 1.92810 A55 2.14125 -0.00000 -0.00000 -0.00000 -0.00000 2.14125 A56 2.21382 0.00000 0.00000 0.00000 0.00000 2.21382 A57 1.92114 0.00000 -0.00000 0.00000 -0.00000 1.92114 A58 2.11133 -0.00000 0.00000 -0.00000 0.00000 2.11133 A59 2.25062 -0.00000 -0.00000 0.00000 -0.00000 2.25062 A60 2.06846 -0.00000 -0.00000 -0.00000 -0.00000 2.06846 A61 2.08445 0.00000 0.00000 0.00000 0.00000 2.08445 A62 2.13027 -0.00000 -0.00000 -0.00000 -0.00000 2.13027 A63 2.12162 0.00000 -0.00000 0.00000 -0.00000 2.12162 A64 2.08393 -0.00000 -0.00000 -0.00000 -0.00000 2.08392 A65 2.07764 0.00000 0.00000 0.00000 0.00000 2.07764 A66 2.00330 -0.00000 0.00000 -0.00000 -0.00000 2.00330 A67 2.12356 -0.00000 -0.00000 0.00000 -0.00000 2.12355 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10725 -0.00000 -0.00000 -0.00000 -0.00000 2.10725 A70 2.10143 0.00000 -0.00000 0.00000 -0.00000 2.10143 A71 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A72 2.10697 0.00000 -0.00000 0.00000 -0.00000 2.10697 A73 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0.00000 0.00000 -0.00118 D25 3.13497 -0.00000 -0.00000 -0.00000 -0.00000 3.13496 D26 0.01477 0.00000 0.00000 0.00000 0.00000 0.01477 D27 -3.13295 0.00000 -0.00000 0.00000 -0.00000 -3.13295 D28 -0.00840 -0.00000 -0.00000 -0.00000 -0.00000 -0.00840 D29 3.13876 0.00000 0.00000 -0.00000 0.00000 3.13876 D30 -0.91472 0.00000 -0.00000 0.00000 -0.00000 -0.91472 D31 1.25523 -0.00000 -0.00001 0.00000 -0.00000 1.25523 D32 -2.98205 0.00000 -0.00000 0.00000 -0.00000 -2.98205 D33 -2.98531 -0.00000 -0.00000 0.00000 -0.00000 -2.98531 D34 -0.81536 -0.00000 -0.00001 0.00000 -0.00000 -0.81536 D35 1.23055 -0.00000 -0.00000 0.00000 -0.00000 1.23055 D36 1.18118 -0.00000 -0.00000 0.00000 -0.00000 1.18117 D37 -2.93206 -0.00000 -0.00001 0.00000 -0.00000 -2.93207 D38 -0.88615 -0.00000 -0.00000 0.00000 -0.00000 -0.88616 D39 1.23296 -0.00000 -0.00000 0.00000 0.00000 1.23296 D40 -0.85107 -0.00000 0.00000 0.00000 0.00000 -0.85107 D41 -2.95795 -0.00000 0.00000 0.00000 0.00000 -2.95795 D42 -2.99575 0.00000 -0.00000 0.00000 0.00000 -2.99575 D43 1.20340 0.00000 -0.00000 0.00000 0.00000 1.20341 D44 -0.90348 0.00000 0.00000 0.00000 0.00000 -0.90347 D45 -0.88602 -0.00000 -0.00000 0.00000 0.00000 -0.88602 D46 -2.97005 -0.00000 -0.00000 0.00000 0.00000 -2.97005 D47 1.20625 -0.00000 -0.00000 0.00000 0.00000 1.20626 D48 -3.06601 -0.00000 -0.00000 0.00001 0.00000 -3.06601 D49 0.07039 -0.00000 -0.00000 0.00001 0.00000 0.07040 D50 1.15480 -0.00000 -0.00000 0.00001 0.00000 1.15481 D51 -1.99198 0.00000 -0.00000 0.00001 0.00000 -1.99198 D52 -0.96379 -0.00000 -0.00000 0.00001 0.00000 -0.96379 D53 2.17261 0.00000 -0.00000 0.00001 0.00000 2.17261 D54 1.11837 0.00000 -0.00000 0.00000 -0.00000 1.11837 D55 -0.98361 0.00000 -0.00000 0.00000 -0.00000 -0.98361 D56 -3.07212 0.00000 -0.00000 0.00000 -0.00000 -3.07212 D57 -1.07085 -0.00000 0.00000 0.00000 0.00000 -1.07085 D58 3.11035 -0.00000 -0.00000 0.00000 0.00000 3.11035 D59 1.02184 -0.00000 0.00000 0.00000 0.00000 1.02184 D60 -3.12354 -0.00000 -0.00000 -0.00000 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-0.00162 D79 0.00299 -0.00000 -0.00000 0.00000 0.00000 0.00299 D80 -3.13696 -0.00000 -0.00000 0.00000 0.00000 -3.13696 D81 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 D82 -3.14092 -0.00000 0.00000 -0.00000 0.00000 -3.14092 D83 3.13442 0.00000 -0.00000 -0.00000 -0.00000 3.13442 D84 -0.00711 0.00000 0.00000 0.00000 0.00000 -0.00711 D85 0.00341 -0.00000 0.00000 0.00000 0.00000 0.00341 D86 -3.12311 -0.00000 0.00000 0.00000 0.00000 -3.12311 D87 3.13051 0.00000 -0.00000 -0.00000 -0.00000 3.13050 D88 0.00399 0.00000 0.00000 -0.00000 0.00000 0.00399 D89 -2.92819 0.00000 0.00004 -0.00000 0.00004 -2.92815 D90 0.21510 0.00000 0.00004 -0.00000 0.00004 0.21514 D91 0.22842 0.00000 0.00004 0.00000 0.00004 0.22846 D92 -2.91147 0.00000 0.00004 0.00000 0.00004 -2.91143 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00069 0.00000 -0.00000 0.00000 -0.00000 0.00069 D95 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D96 3.14063 0.00000 -0.00000 0.00000 -0.00000 3.14063 D97 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00241 0.00000 0.00000 -0.00000 0.00000 -0.00241 D99 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13912 -0.00000 0.00000 -0.00000 -0.00000 3.13912 D101 -3.13027 -0.00000 -0.00000 0.00000 0.00000 -3.13027 D102 0.02489 -0.00000 0.00000 0.00000 0.00000 0.02489 D103 0.00963 -0.00000 0.00000 0.00000 0.00000 0.00963 D104 -3.11839 0.00000 0.00000 0.00000 0.00000 -3.11839 D105 3.13232 0.00000 0.00000 -0.00000 -0.00000 3.13232 D106 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00718 D107 -0.00762 -0.00000 -0.00000 -0.00000 -0.00000 -0.00762 D108 3.13607 0.00000 -0.00000 -0.00000 -0.00000 3.13607 D109 -0.00514 0.00000 -0.00000 -0.00000 -0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 -0.00000 0.00000 -3.13997 D111 3.12309 -0.00000 -0.00000 -0.00000 -0.00000 3.12309 D112 -0.01174 -0.00000 -0.00000 0.00000 -0.00000 -0.01174 D113 0.00116 0.00000 0.00000 -0.00000 0.00000 0.00116 D114 -3.13860 0.00000 0.00000 -0.00000 0.00000 -3.13860 D115 3.14063 0.00000 0.00000 -0.00000 0.00000 3.14063 D116 0.00088 -0.00000 0.00000 -0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 -0.00000 0.00000 0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 0.00000 -0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 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 0.000025 0.000004 NO Predicted change in Energy=-4.715367D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758881 -1.708895 2.595358 2 9 0 -3.549894 -0.981841 1.771369 3 9 0 -6.992982 -0.952888 -1.393256 4 8 0 -0.814898 0.231189 -1.270379 5 7 0 -2.111717 2.017692 0.699426 6 7 0 1.553704 -1.055952 0.250848 7 7 0 -1.844003 2.724635 -0.423039 8 7 0 -3.651448 3.571107 0.627002 9 7 0 8.626126 1.001747 -1.667467 10 6 0 -1.512630 -0.224618 -0.138034 11 6 0 -0.879758 -1.584681 0.284818 12 6 0 -1.359966 0.815568 0.999479 13 6 0 -2.998400 -0.432618 -0.467550 14 6 0 -0.817426 -2.562696 -0.892881 15 6 0 0.487346 -1.413747 0.896251 16 6 0 -3.943221 -0.796299 0.490269 17 6 0 -3.470657 -0.255261 -1.767949 18 6 0 2.655981 -0.987372 1.076714 19 6 0 -5.286858 -0.977063 0.213093 20 6 0 -4.810294 -0.426565 -2.099264 21 6 0 -3.195464 2.528531 1.301676 22 6 0 2.413454 -1.305284 2.384414 23 6 0 -5.696585 -0.784498 -1.096934 24 6 0 3.950454 -0.574595 0.500786 25 6 0 -2.794221 3.643725 -0.420084 26 6 0 5.148899 -0.723963 1.209471 27 6 0 3.985164 -0.018186 -0.783522 28 6 0 6.353255 -0.318252 0.657517 29 6 0 5.184382 0.389001 -1.346555 30 6 0 6.374169 0.241667 -0.625163 31 6 0 7.619617 0.661833 -1.202067 32 1 0 -1.533297 -2.001979 1.055945 33 1 0 -0.304780 1.077916 1.097311 34 1 0 -1.724090 0.427693 1.949749 35 1 0 -0.155898 -2.177034 -1.669265 36 1 0 -1.812404 -2.713209 -1.318449 37 1 0 -0.436377 -3.529179 -0.554823 38 1 0 -1.006742 1.179322 -1.369386 39 1 0 -2.756421 0.018023 -2.534816 40 1 0 -5.984388 -1.255923 0.992401 41 1 0 -5.164710 -0.286486 -3.113104 42 1 0 -3.603661 2.118400 2.213990 43 1 0 3.097928 -1.312048 3.219586 44 1 0 -2.863469 4.390503 -1.197689 45 1 0 5.150324 -1.171935 2.196989 46 1 0 3.058052 0.092304 -1.333333 47 1 0 7.277067 -0.438552 1.211730 48 1 0 5.203453 0.821578 -2.340409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446696 0.000000 3 F 8.750541 4.676596 0.000000 4 O 4.602676 4.266601 6.291730 0.000000 5 N 5.071720 3.494942 6.085262 2.958626 0.000000 6 N 2.560235 5.325804 8.703996 3.095341 4.804562 7 N 5.961703 4.632867 6.401366 2.827422 1.353280 8 N 7.155686 4.695660 5.976104 4.775052 2.188404 9 N 9.349482 12.806861 15.743327 9.480737 11.042446 10 C 3.851529 2.893035 5.669234 1.405986 2.467428 11 C 2.835342 3.114944 6.370762 2.391700 3.829715 12 C 3.661865 2.936372 6.370517 2.406419 1.449229 13 C 5.012729 2.370349 4.133316 2.419268 2.855181 14 C 3.921930 4.130825 6.401512 2.819274 5.019023 15 C 1.745798 4.153514 7.836424 3.015947 4.309135 16 C 5.232016 1.352905 3.587928 3.733902 3.364030 17 C 6.248239 3.613997 3.610243 2.745408 3.619527 18 C 2.534929 6.244635 9.960142 4.363569 5.648336 19 C 6.539245 2.333515 2.343459 4.864051 4.391651 20 C 7.395915 4.108375 2.353634 4.133144 4.592317 21 C 5.938538 3.559346 5.814128 4.190506 1.340958 22 C 1.716103 6.003495 10.142781 5.112779 5.861614 23 C 7.494036 3.588090 1.340451 4.989246 4.891877 24 C 3.982462 7.618100 11.112574 5.147318 6.596160 25 C 7.097039 5.173913 6.301231 4.035608 2.088803 26 C 4.707763 8.720736 12.419818 6.529077 7.777748 27 C 4.968323 8.014562 11.034725 4.831129 6.596658 28 C 6.081623 9.987662 13.517784 7.443191 8.781466 29 C 6.286884 9.374873 12.251166 6.001839 7.750596 30 C 6.760762 10.282381 13.442383 7.217970 8.770351 31 C 8.192099 11.674801 14.702787 8.445778 10.007642 32 H 2.776647 2.370481 6.075142 3.303774 4.076694 33 H 3.337938 3.902271 7.420185 2.565760 2.075214 34 H 3.338706 2.313475 6.390846 3.351786 2.059529 35 H 4.386682 4.978520 6.951291 2.528423 5.199197 36 H 4.789367 3.945058 5.471994 3.109150 5.151974 37 H 3.829584 4.646944 7.094317 3.846514 5.928549 38 H 5.213292 4.582859 6.354680 0.972400 2.490747 39 H 6.454322 4.491387 4.493804 2.326747 3.856766 40 H 6.945958 2.570733 2.607768 5.835693 5.079367 41 H 8.348576 5.191265 2.597027 4.752314 5.400499 42 H 5.815961 3.132140 5.825163 4.845575 2.128366 43 H 2.453220 6.811748 11.101071 6.152363 6.676734 44 H 8.044332 6.176453 6.755957 4.637006 3.129602 45 H 4.442048 8.712696 12.664822 7.040970 8.071781 46 H 4.895418 7.379561 10.105410 3.875950 5.879264 47 H 6.783432 10.855019 14.514985 8.490542 9.718274 48 H 7.107694 9.837689 12.361184 6.141178 8.011430 6 7 8 9 10 6 N 0.000000 7 N 5.127511 0.000000 8 N 6.974580 2.255207 0.000000 9 N 7.611387 10.683658 12.751668 0.000000 10 C 3.200742 2.981464 4.423500 10.326544 0.000000 11 C 2.490471 4.472251 5.863574 10.043051 1.558557 12 C 3.542951 2.429482 3.603141 10.337761 1.548945 13 C 4.650407 3.361972 4.201705 11.773989 1.536019 14 C 3.033258 5.406522 6.925696 10.123533 2.553373 15 C 1.296797 4.929697 6.484664 8.868315 2.546306 16 C 5.508260 4.199740 4.379276 12.879336 2.574754 17 C 5.473651 3.651652 4.517694 12.162333 2.547829 18 C 1.379048 6.023131 7.795231 6.865112 4.408483 19 C 6.841121 5.095143 4.850952 14.178270 3.864487 20 C 6.813195 4.640977 4.975623 13.519020 3.842108 21 C 6.042131 2.199896 1.322903 12.284009 3.533345 22 C 2.313750 6.499844 7.978140 7.767717 4.790064 23 C 7.379491 5.254573 5.111344 14.444938 4.328791 24 C 2.457353 6.731574 8.659774 5.389628 5.511430 25 C 6.437512 1.321988 1.355175 11.788145 4.084863 26 C 3.735586 7.966091 9.809842 4.831766 6.814770 27 C 2.838817 6.452302 8.555141 4.833234 5.539405 28 C 4.872912 8.810324 10.734157 3.509115 7.906568 29 C 4.221542 7.463663 9.596490 3.510562 6.832791 30 C 5.068342 8.587452 10.637954 2.595271 7.915574 31 C 6.469703 9.717106 11.783305 1.159827 9.236661 32 H 3.327570 4.962339 5.977444 10.938611 2.141267 33 H 2.953617 2.718888 4.199688 9.349379 2.163695 34 H 3.978868 3.304609 3.917323 10.979106 2.197513 35 H 2.804710 5.331897 7.108645 9.339625 2.827952 36 H 4.066925 5.511162 6.830775 11.085379 2.770619 37 H 3.275116 6.411628 7.883366 10.192950 3.500308 38 H 3.765301 1.996139 4.086645 9.639115 1.934735 39 H 5.243140 3.552162 4.839687 11.457853 2.711171 40 H 7.577118 5.915327 5.373671 15.021288 4.726319 41 H 7.552836 5.227848 5.582059 13.926111 4.710897 42 H 6.366227 3.227667 2.152016 12.879454 3.923539 43 H 3.356132 7.347530 8.724722 7.732911 5.806321 44 H 7.160555 2.101074 2.149842 11.988126 4.924122 45 H 4.091038 8.424275 10.120893 5.633837 7.123531 46 H 2.468032 5.638080 7.807841 5.651742 4.735009 47 H 5.836211 9.791431 11.655544 3.490587 8.895302 48 H 4.853906 7.547488 9.735230 3.492850 7.144981 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526252 2.528756 0.000000 14 C 1.532115 3.909993 3.078114 0.000000 15 C 1.507330 2.897078 3.869495 2.494696 0.000000 16 C 3.169947 3.087170 1.393689 3.847578 4.491769 17 C 3.562859 3.641476 1.394819 3.623484 4.909770 18 C 3.672238 4.402770 5.887659 4.292495 2.217508 19 C 4.449368 4.387757 2.448824 4.869623 5.830852 20 C 4.740695 4.801027 2.438337 4.686300 6.165438 21 C 4.828561 2.528758 3.455053 6.032556 5.410084 22 C 3.915560 4.544750 6.179272 4.770779 2.436449 23 C 5.074579 5.075571 2.792874 5.197097 6.527614 24 C 4.939419 5.511969 7.017435 5.350471 3.585204 25 C 5.612333 3.474294 4.081729 6.530768 6.170854 26 C 6.159588 6.691755 8.323207 6.587706 4.722710 27 C 5.221372 5.696021 7.002982 5.436117 4.123586 28 C 7.352498 7.803606 9.419783 7.672024 5.972102 29 C 6.582598 6.965223 8.270770 6.703734 5.508378 30 C 7.535454 7.923740 9.398114 7.723676 6.301570 31 C 8.916111 9.246802 10.699515 9.037527 7.718826 32 H 1.093567 2.823438 2.632577 2.150535 2.110572 33 H 2.842564 1.091703 3.462093 4.180638 2.622265 34 H 2.744911 1.089057 2.864844 4.224336 3.064507 35 H 2.166401 4.186602 3.544986 1.090471 2.752860 36 H 2.171145 4.246146 2.707714 1.092585 3.447078 37 H 2.163945 4.705921 4.019984 1.092507 2.726524 38 H 3.223697 2.422520 2.716313 3.776983 3.753587 39 H 3.747113 3.882963 2.129605 3.621569 4.933985 40 H 5.163913 5.067189 3.424239 5.653268 6.474372 41 H 5.620675 5.709986 3.422457 5.386037 7.020782 42 H 4.985394 2.864712 3.750291 6.271237 5.563168 43 H 4.950675 5.415574 7.178690 5.814337 3.496194 44 H 6.468057 4.457379 4.879939 7.254390 7.021528 45 H 6.339451 6.911444 8.605118 6.862620 4.847036 46 H 4.575701 5.048168 6.140499 4.718300 3.721258 47 H 8.288943 8.730189 10.411783 8.629148 6.866647 48 H 7.048926 7.364330 8.505939 7.056886 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627963 6.794394 0.000000 19 C 1.383786 2.782824 7.989659 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503143 4.153050 6.830197 4.224705 4.786090 22 C 6.652381 7.277872 1.367467 8.007320 8.547400 23 C 2.365087 2.384347 8.633149 1.386048 1.385025 24 C 7.896795 7.766725 1.475716 9.250550 9.139632 25 C 4.675762 4.180478 7.306995 5.288274 4.842670 26 C 9.120808 9.131345 2.510309 10.486270 10.498653 27 C 8.067670 7.524266 2.483249 9.374598 8.902698 28 C 10.308925 10.119096 3.780646 11.667210 11.499409 29 C 9.385734 8.689209 3.762904 10.674526 10.056106 30 C 10.429290 9.923381 4.269876 11.754468 11.300961 31 C 11.776646 11.142507 5.705296 13.086855 12.509687 32 H 2.753433 3.844316 4.310442 3.981215 4.814144 33 H 4.137564 4.473238 3.609978 5.461308 5.725488 34 H 2.924514 4.163916 4.685042 4.205072 5.162259 35 H 4.573164 3.832829 4.106380 5.595530 4.991237 36 H 3.389157 2.998894 5.355538 4.175123 3.850423 37 H 4.567145 4.625697 4.322658 5.534452 5.580562 38 H 3.998037 2.878847 4.908514 5.047141 4.192684 39 H 3.350037 1.083006 6.583924 3.865787 2.146103 40 H 2.151686 3.865191 8.644952 1.082420 3.409506 41 H 3.838781 2.163384 8.899945 3.399324 1.083099 42 H 3.403231 4.637649 7.079713 4.051991 5.151404 43 H 7.569211 8.314964 2.211930 8.913802 9.571532 44 H 5.560394 4.719851 8.034847 6.055897 5.273244 45 H 9.259943 9.533223 2.740588 10.625845 10.873236 46 H 7.289236 6.552384 2.671270 8.554093 7.922547 47 H 11.249149 11.154625 4.655520 12.615050 12.532642 48 H 9.710402 8.759422 4.630188 10.945415 10.094114 21 22 23 24 25 21 C 0.000000 22 C 6.879710 0.000000 23 C 4.794278 8.841025 0.000000 24 C 7.831663 2.538568 9.780702 0.000000 25 C 2.090242 7.712184 5.337697 8.008300 0.000000 26 C 8.956317 3.033329 11.088178 1.400292 9.210066 27 C 7.899065 3.763338 9.717085 1.400087 7.713738 28 C 9.984846 4.413439 12.185817 2.421514 10.026705 29 C 9.045028 4.946592 10.946911 2.421522 8.666585 30 C 10.025982 5.209402 12.123476 2.794359 9.781382 31 C 11.256965 6.620916 13.394931 4.229802 10.860535 32 H 4.832049 4.222209 4.842532 5.693606 5.970140 33 H 3.240695 3.837326 6.111862 4.603656 3.883707 34 H 2.645460 4.506818 5.150961 5.941760 4.135716 35 H 6.340961 4.877891 5.741597 4.913151 6.511715 36 H 6.021108 5.792350 4.342333 6.410446 6.494740 37 H 6.910499 4.659008 5.957932 5.393344 7.551698 38 H 3.707484 5.653496 5.091704 5.580999 3.188972 39 H 4.605874 7.257931 3.369882 7.385678 4.197528 40 H 4.711245 8.512572 2.161110 9.970304 6.014884 41 H 5.593973 9.417495 2.143793 9.809659 5.321479 42 H 1.080347 6.925051 4.875383 8.200728 3.149627 43 H 7.618084 1.079845 9.810918 2.943214 8.516120 44 H 3.134324 8.550986 5.900622 8.600381 1.080344 45 H 9.173178 2.746519 11.342639 2.161853 9.651707 46 H 7.210058 4.023729 8.801610 2.145956 6.906209 47 H 10.885107 5.077513 13.182005 3.404453 10.989024 48 H 9.312372 5.884861 11.087675 3.404658 8.695686 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805045 6.145933 8.074118 7.524361 8.389761 33 H 5.744734 4.810675 6.817048 6.047974 6.947991 34 H 7.008017 6.345483 8.214000 7.654678 8.499798 35 H 6.208011 4.753268 7.158076 5.933571 7.041451 36 H 7.668587 6.415692 8.736032 7.653726 8.731089 37 H 6.494404 5.650611 7.607820 6.897240 7.785099 38 H 6.940095 5.166855 7.779500 6.241406 7.477359 39 H 8.778629 6.965437 9.658689 8.037782 9.330834 40 H 11.148102 10.201856 12.377755 11.529004 12.553613 41 H 11.191362 9.445588 12.119493 10.520489 11.815859 42 H 9.257181 8.434474 10.368224 9.638362 10.542296 43 H 2.931363 4.299552 4.260163 5.300614 5.284873 44 H 9.805622 8.155479 10.514855 8.988998 10.142710 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261739 3.316130 0.000000 34 H 9.863753 2.595880 1.778730 0.000000 35 H 8.290722 3.058536 4.274436 4.726636 0.000000 36 H 10.018358 2.494293 4.741462 4.533672 1.776111 37 H 9.103986 2.475913 4.896140 4.856739 1.774528 38 H 8.643487 4.034869 2.566638 3.477958 3.475483 39 H 10.481073 4.297674 4.508466 4.620049 3.511435 40 H 13.912672 4.513629 6.141315 4.679873 6.473346 41 H 12.961111 5.788873 6.573288 6.162824 5.545001 42 H 11.821718 4.754471 3.634859 2.541870 6.739250 43 H 6.625171 5.158061 4.668447 5.281197 5.936030 44 H 11.126459 6.907391 4.773589 5.187332 7.119400 45 H 4.584070 6.830939 6.002439 7.062400 6.641847 46 H 4.598856 5.583471 4.264751 5.810335 3.948698 47 H 2.674809 8.949362 7.732862 9.072809 8.159130 48 H 2.675666 8.055526 6.498020 8.157907 6.177762 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975360 4.812360 0.000000 39 H 3.135338 4.678207 2.401712 0.000000 40 H 4.986899 6.192094 6.023738 4.948128 0.000000 41 H 4.510845 6.278296 4.741081 2.495395 4.297308 42 H 6.247493 7.042241 4.523985 5.261231 4.306528 43 H 6.831426 5.626113 6.641830 8.315987 9.351575 44 H 7.182064 8.308154 3.713300 4.573615 6.813131 45 H 7.950686 6.658851 7.493790 9.290995 11.199995 46 H 5.620718 5.092372 4.207785 5.937775 9.433582 47 H 9.705378 8.495287 8.826163 10.719885 13.288430 48 H 7.922208 7.343371 6.295823 8.002693 11.857125 41 42 43 44 45 41 H 0.000000 42 H 6.049651 0.000000 43 H 10.460685 7.595426 0.000000 44 H 5.553265 4.165320 9.357866 0.000000 45 H 11.635335 9.351943 2.297317 10.328863 0.000000 46 H 8.421691 7.814537 4.764752 7.318287 4.294074 47 H 13.172893 11.221977 4.718017 11.487190 2.455936 48 H 10.455796 9.999478 6.316577 8.894845 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833374 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6012927081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5591538225 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3235 563. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3342 2933. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000332 -0.000002839 -0.000001890 2 9 0.000000304 -0.000001928 -0.000000340 3 9 -0.000000215 0.000001553 0.000000165 4 8 -0.000000197 0.000001284 0.000000445 5 7 0.000000053 -0.000000632 0.000002662 6 7 -0.000000307 -0.000000383 -0.000001178 7 7 -0.000000005 0.000000489 0.000003133 8 7 0.000000148 -0.000000764 0.000004593 9 7 -0.000000235 0.000001686 -0.000000192 10 6 0.000000085 0.000000151 0.000000128 11 6 0.000000151 -0.000000359 -0.000001391 12 6 0.000000190 -0.000001176 0.000001112 13 6 0.000000058 0.000000525 0.000000137 14 6 -0.000000143 0.000000950 -0.000002548 15 6 0.000000386 -0.000000905 -0.000001658 16 6 -0.000000027 -0.000000547 -0.000000067 17 6 -0.000000454 0.000001940 0.000000144 18 6 0.000000036 -0.000001155 -0.000001568 19 6 -0.000000136 -0.000000206 -0.000000287 20 6 -0.000000391 0.000002264 0.000000474 21 6 0.000000083 -0.000001346 0.000003335 22 6 0.000000375 -0.000002687 -0.000001487 23 6 -0.000000006 0.000001230 0.000000184 24 6 0.000000217 -0.000000629 -0.000001057 25 6 0.000000102 0.000000408 0.000004545 26 6 0.000000321 -0.000001337 -0.000001453 27 6 -0.000000124 0.000000797 -0.000000680 28 6 0.000000040 -0.000000726 -0.000001379 29 6 0.000000071 0.000001351 -0.000000227 30 6 0.000000003 0.000000625 -0.000000718 31 6 -0.000000465 0.000001099 -0.000000224 32 1 0.000000127 -0.000001166 -0.000001802 33 1 0.000000191 -0.000001205 0.000001305 34 1 0.000000300 -0.000002110 0.000000841 35 1 -0.000000299 0.000001761 -0.000002202 36 1 -0.000000251 0.000001409 -0.000002555 37 1 -0.000000132 0.000000589 -0.000003639 38 1 -0.000000210 0.000001520 0.000001553 39 1 -0.000000350 0.000002766 0.000000572 40 1 0.000000182 -0.000001040 -0.000000315 41 1 -0.000000462 0.000003392 0.000000632 42 1 0.000000393 -0.000002355 0.000002930 43 1 0.000000542 -0.000003541 -0.000001760 44 1 -0.000000129 0.000001307 0.000005281 45 1 0.000000314 -0.000002408 -0.000001951 46 1 -0.000000240 0.000001336 -0.000000300 47 1 0.000000149 -0.000001371 -0.000001489 48 1 -0.000000378 0.000002382 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005281 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000076 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -2.68D-11 DEPred=-4.72D-11 R= 5.69D-01 Trust test= 5.69D-01 RLast= 9.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.04962402D-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: 0.52122 0.47878 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 -0.00000 0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 -0.00000 0.00000 3.24297 R3 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 -0.00000 0.00000 1.83757 R7 2.55733 0.00000 -0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 -0.00000 0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 -0.00000 0.00000 -0.00000 2.56091 R15 2.19176 0.00000 -0.00000 0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 -0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 -0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 -0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 -0.00000 0.00000 -0.00000 0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 -0.00000 0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 -0.00000 0.00000 -0.00000 0.00000 1.56136 A2 1.87569 -0.00000 0.00000 0.00000 0.00000 1.87569 A3 2.09721 -0.00000 -0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 0.00000 0.00000 -0.00000 0.00000 1.91070 A5 2.26821 -0.00000 0.00000 -0.00000 0.00000 2.26821 A6 1.95297 0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 0.00000 -0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 0.00000 -0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 0.00000 -0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 -0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 0.00000 0.00000 -0.00000 0.00000 1.92548 A19 1.89944 -0.00000 -0.00000 0.00000 -0.00000 1.89944 A20 1.87472 0.00000 -0.00000 0.00000 -0.00000 1.87471 A21 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 -0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 -0.00000 -0.00000 0.00000 -0.00000 1.87827 A24 1.89912 -0.00000 0.00000 -0.00000 0.00000 1.89912 A25 1.94837 -0.00000 -0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 0.00000 0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 0.00000 -0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 -0.00000 0.00000 -0.00000 2.10632 A29 2.03128 -0.00000 0.00000 -0.00000 0.00000 2.03128 A30 1.92431 0.00000 -0.00000 0.00000 0.00000 1.92431 A31 1.92868 0.00000 -0.00000 0.00000 -0.00000 1.92868 A32 1.91882 0.00000 0.00000 -0.00000 0.00000 1.91882 A33 1.90060 -0.00000 -0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 0.00000 -0.00000 0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 -0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.619169D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758882 -1.708893 2.595359 2 9 0 -3.549896 -0.981866 1.771364 3 9 0 -6.992982 -0.952883 -1.393265 4 8 0 -0.814897 0.231192 -1.270373 5 7 0 -2.111720 2.017690 0.699433 6 7 0 1.553704 -1.055951 0.250849 7 7 0 -1.843995 2.724638 -0.423026 8 7 0 -3.651448 3.571107 0.627003 9 7 0 8.626125 1.001740 -1.667478 10 6 0 -1.512631 -0.224619 -0.138030 11 6 0 -0.879758 -1.584682 0.284819 12 6 0 -1.359972 0.815564 0.999486 13 6 0 -2.998400 -0.432618 -0.467550 14 6 0 -0.817426 -2.562695 -0.892882 15 6 0 0.487346 -1.413747 0.896252 16 6 0 -3.943222 -0.796311 0.490265 17 6 0 -3.470657 -0.255248 -1.767947 18 6 0 2.655982 -0.987370 1.076714 19 6 0 -5.286859 -0.977074 0.213085 20 6 0 -4.810293 -0.426550 -2.099265 21 6 0 -3.195472 2.528527 1.301676 22 6 0 2.413455 -1.305282 2.384414 23 6 0 -5.696584 -0.784496 -1.096940 24 6 0 3.950454 -0.574594 0.500785 25 6 0 -2.794211 3.643731 -0.420074 26 6 0 5.148897 -0.723936 1.209480 27 6 0 3.985168 -0.018213 -0.783536 28 6 0 6.353253 -0.318227 0.657524 29 6 0 5.184386 0.388971 -1.346571 30 6 0 6.374169 0.241663 -0.625169 31 6 0 7.619617 0.661828 -1.202075 32 1 0 -1.533295 -2.001983 1.055946 33 1 0 -0.304787 1.077911 1.097326 34 1 0 -1.724102 0.427687 1.949753 35 1 0 -0.155897 -2.177029 -1.669265 36 1 0 -1.812404 -2.713207 -1.318449 37 1 0 -0.436375 -3.529178 -0.554826 38 1 0 -1.006736 1.179327 -1.369373 39 1 0 -2.756421 0.018046 -2.534810 40 1 0 -5.984388 -1.255943 0.992391 41 1 0 -5.164709 -0.286461 -3.113104 42 1 0 -3.603678 2.118393 2.213984 43 1 0 3.097929 -1.312047 3.219587 44 1 0 -2.863451 4.390513 -1.197676 45 1 0 5.150320 -1.171884 2.197009 46 1 0 3.058058 0.092256 -1.333354 47 1 0 7.277062 -0.438506 1.211745 48 1 0 5.203458 0.821526 -2.340434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446696 0.000000 3 F 8.750546 4.676596 0.000000 4 O 4.602673 4.266602 6.291730 0.000000 5 N 5.071718 3.494957 6.085261 2.958625 0.000000 6 N 2.560235 5.325804 8.703997 3.095339 4.804564 7 N 5.961696 4.632885 6.401374 2.827421 1.353280 8 N 7.155686 4.695683 5.976104 4.775048 2.188404 9 N 9.349483 12.806866 15.743324 9.480735 11.042452 10 C 3.851527 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114939 6.370765 2.391699 3.829716 12 C 3.661863 2.936378 6.370515 2.406419 1.449229 13 C 5.012730 2.370349 4.133316 2.419268 2.855182 14 C 3.921932 4.130814 6.401513 2.819275 5.019023 15 C 1.745798 4.153513 7.836427 3.015945 4.309135 16 C 5.232018 1.352905 3.587928 3.733902 3.364038 17 C 6.248242 3.613997 3.610243 2.745408 3.619519 18 C 2.534929 6.244637 9.960144 4.363566 5.648337 19 C 6.539248 2.333515 2.343459 4.864052 4.391657 20 C 7.395919 4.108375 2.353634 4.133144 4.592311 21 C 5.938540 3.559366 5.814121 4.190503 1.340958 22 C 1.716104 6.003498 10.142785 5.112775 5.861614 23 C 7.494040 3.588090 1.340451 4.989246 4.891876 24 C 3.982463 7.618103 11.112574 5.147316 6.596163 25 C 7.097034 5.173935 6.301241 4.035606 2.088803 26 C 4.707763 8.720737 12.419820 6.529072 7.777739 27 C 4.968325 8.014570 11.034724 4.831132 6.596677 28 C 6.081624 9.987663 13.517784 7.443186 8.781460 29 C 6.286886 9.374881 12.251164 6.001841 7.750614 30 C 6.760764 10.282386 13.442382 7.217968 8.770357 31 C 8.192100 11.674806 14.702785 8.445776 10.007648 32 H 2.776647 2.370473 6.075148 3.303774 4.076696 33 H 3.337930 3.902274 7.420183 2.565763 2.075214 34 H 3.338711 2.313479 6.390839 3.351786 2.059529 35 H 4.386684 4.978511 6.951290 2.528424 5.199197 36 H 4.789369 3.945044 5.471995 3.109151 5.151974 37 H 3.829588 4.646932 7.094319 3.846514 5.928549 38 H 5.213284 4.582865 6.354685 0.972400 2.490743 39 H 6.454325 4.491387 4.493804 2.326746 3.856753 40 H 6.945960 2.570733 2.607769 5.835693 5.079376 41 H 8.348580 5.191265 2.597027 4.752314 5.400490 42 H 5.815969 3.132157 5.825149 4.845572 2.128366 43 H 2.453220 6.811751 11.101075 6.152360 6.676734 44 H 8.044325 6.176476 6.755973 4.637004 3.129602 45 H 4.442048 8.712694 12.664825 7.040964 8.071762 46 H 4.895420 7.379571 10.105409 3.875958 5.879297 47 H 6.783431 10.855019 14.514985 8.490536 9.718261 48 H 7.107696 9.837699 12.361181 6.141183 8.011457 6 7 8 9 10 6 N 0.000000 7 N 5.127507 0.000000 8 N 6.974581 2.255207 0.000000 9 N 7.611387 10.683654 12.751670 0.000000 10 C 3.200743 2.981467 4.423500 10.326546 0.000000 11 C 2.490471 4.472252 5.863576 10.043050 1.558557 12 C 3.542956 2.429482 3.603141 10.337771 1.548944 13 C 4.650408 3.361979 4.201706 11.773989 1.536020 14 C 3.033258 5.406524 6.925696 10.123529 2.553372 15 C 1.296796 4.929694 6.484665 8.868315 2.546306 16 C 5.508260 4.199754 4.379289 12.879337 2.574754 17 C 5.473652 3.651652 4.517683 12.162329 2.547829 18 C 1.379048 6.023124 7.795231 6.865112 4.408484 19 C 6.841122 5.095157 4.850964 14.178270 3.864488 20 C 6.813196 4.640979 4.975613 13.519016 3.842108 21 C 6.042135 2.199896 1.322903 12.284018 3.533344 22 C 2.313749 6.499835 7.978140 7.767718 4.790064 23 C 7.379492 5.254582 5.111344 14.444936 4.328791 24 C 2.457353 6.731568 8.659774 5.389628 5.511431 25 C 6.437509 1.321988 1.355175 11.788139 4.084866 26 C 3.735589 7.966071 9.809830 4.831766 6.814768 27 C 2.838814 6.452313 8.555159 4.833233 5.539411 28 C 4.872914 8.810306 10.734146 3.509116 7.906567 29 C 4.221540 7.463673 9.596507 3.510561 6.832796 30 C 5.068342 8.587447 10.637957 2.595271 7.915576 31 C 6.469703 9.717101 11.783308 1.159827 9.236663 32 H 3.327569 4.962342 5.977449 10.938611 2.141268 33 H 2.953622 2.718886 4.199687 9.349392 2.163696 34 H 3.978878 3.304609 3.917324 10.979121 2.197512 35 H 2.804709 5.331898 7.108642 9.339620 2.827952 36 H 4.066925 5.511166 6.830775 11.085375 2.770618 37 H 3.275115 6.411629 7.883366 10.192944 3.500308 38 H 3.765295 1.996137 4.086641 9.639109 1.934735 39 H 5.243142 3.552154 4.839667 11.457847 2.711171 40 H 7.577118 5.915344 5.373689 15.021289 4.726319 41 H 7.552838 5.227846 5.582041 13.926105 4.710898 42 H 6.366235 3.227668 2.152016 12.879470 3.923538 43 H 3.356132 7.347522 8.724723 7.732914 5.806321 44 H 7.160549 2.101074 2.149841 11.988113 4.924125 45 H 4.091042 8.424245 10.120870 5.633837 7.123527 46 H 2.468028 5.638108 7.807873 5.651741 4.735019 47 H 5.836213 9.791406 11.655524 3.490588 8.895299 48 H 4.853903 7.547509 9.735258 3.492849 7.144989 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909993 3.078114 0.000000 15 C 1.507329 2.897080 3.869496 2.494697 0.000000 16 C 3.169945 3.087171 1.393689 3.847572 4.491769 17 C 3.562865 3.641471 1.394819 3.623491 4.909773 18 C 3.672238 4.402774 5.887660 4.292495 2.217508 19 C 4.449368 4.387757 2.448824 4.869619 5.830853 20 C 4.740700 4.801023 2.438337 4.686306 6.165441 21 C 4.828563 2.528759 3.455051 6.032556 5.410087 22 C 3.915560 4.544751 6.179273 4.770780 2.436449 23 C 5.074581 5.075569 2.792874 5.197097 6.527616 24 C 4.939419 5.511975 7.017436 5.350470 3.585204 25 C 5.612335 3.474294 4.081736 6.530769 6.170852 26 C 6.159591 6.691752 8.323206 6.587713 4.722712 27 C 5.221370 5.696040 7.002985 5.436105 4.123585 28 C 7.352500 7.803606 9.419782 7.672028 5.972103 29 C 6.582596 6.965241 8.270772 6.703723 5.508378 30 C 7.535454 7.923750 9.398115 7.723673 6.301570 31 C 8.916110 9.246812 10.699515 9.037523 7.718826 32 H 1.093567 2.823437 2.632580 2.150535 2.110572 33 H 2.842562 1.091703 3.462093 4.180638 2.622263 34 H 2.744913 1.089057 2.864840 4.224336 3.064514 35 H 2.166401 4.186603 3.544984 1.090471 2.752860 36 H 2.171145 4.246145 2.707712 1.092585 3.447078 37 H 2.163945 4.705922 4.019984 1.092507 2.726525 38 H 3.223697 2.422518 2.716317 3.776984 3.753581 39 H 3.747120 3.882956 2.129605 3.621581 4.933988 40 H 5.163911 5.067190 3.424239 5.653261 6.474372 41 H 5.620682 5.709980 3.422457 5.386046 7.020786 42 H 4.985397 2.864713 3.750286 6.271236 5.563174 43 H 4.950675 5.415576 7.178691 5.814338 3.496194 44 H 6.468059 4.457379 4.879948 7.254393 7.021525 45 H 6.339456 6.911434 8.605116 6.862636 4.847039 46 H 4.575696 5.048198 6.140505 4.718278 3.721256 47 H 8.288945 8.730183 10.411781 8.629157 6.866649 48 H 7.048922 7.364355 8.505943 7.056869 6.141196 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627965 6.794395 0.000000 19 C 1.383786 2.782825 7.989660 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503151 4.153037 6.830201 4.224710 4.786077 22 C 6.652383 7.277874 1.367467 8.007323 8.547402 23 C 2.365087 2.384346 8.633151 1.386047 1.385025 24 C 7.896796 7.766725 1.475716 9.250552 9.139632 25 C 4.675779 4.180475 7.306988 5.288291 4.842670 26 C 9.120808 9.131345 2.510309 10.486271 10.498653 27 C 8.067674 7.524266 2.483250 9.374601 8.902697 28 C 10.308925 10.119095 3.780646 11.667211 11.499408 29 C 9.385738 8.689208 3.762905 10.674529 10.056104 30 C 10.429292 9.923380 4.269877 11.754470 11.300958 31 C 11.776647 11.142505 5.705297 13.086856 12.509683 32 H 2.753432 3.844324 4.310442 3.981218 4.814152 33 H 4.137565 4.473235 3.609981 5.461308 5.725486 34 H 2.924512 4.163910 4.685052 4.205068 5.162251 35 H 4.573159 3.832834 4.106379 5.595525 4.991240 36 H 3.389148 2.998903 5.355538 4.175116 3.850431 37 H 4.567139 4.625706 4.322659 5.534448 5.580569 38 H 3.998043 2.878849 4.908505 5.047147 4.192687 39 H 3.350037 1.083006 6.583925 3.865787 2.146103 40 H 2.151686 3.865191 8.644954 1.082420 3.409506 41 H 3.838781 2.163384 8.899946 3.399324 1.083099 42 H 3.403233 4.637633 7.079723 4.051988 5.151385 43 H 7.569214 8.314965 2.211930 8.913805 9.571534 44 H 5.560413 4.719852 8.034837 6.055919 5.273249 45 H 9.259943 9.533223 2.740589 10.625846 10.873238 46 H 7.289242 6.552385 2.671271 8.554097 7.922545 47 H 11.249148 11.154623 4.655520 12.615049 12.532640 48 H 9.710407 8.759421 4.630188 10.945418 10.094111 21 22 23 24 25 21 C 0.000000 22 C 6.879714 0.000000 23 C 4.794272 8.841028 0.000000 24 C 7.831669 2.538569 9.780702 0.000000 25 C 2.090242 7.712177 5.337706 8.008293 0.000000 26 C 8.956311 3.033328 11.088179 1.400292 9.210045 27 C 7.899087 3.763341 9.717085 1.400087 7.713749 28 C 9.984842 4.413438 12.185817 2.421515 10.026686 29 C 9.045049 4.946595 10.946911 2.421522 8.666595 30 C 10.025991 5.209404 12.123476 2.794359 9.781377 31 C 11.256974 6.620917 13.394929 4.229802 10.860529 32 H 4.832053 4.222209 4.842538 5.693605 5.970145 33 H 3.240695 3.837322 6.111861 4.603663 3.883705 34 H 2.645461 4.506827 5.150955 5.941773 4.135717 35 H 6.340959 4.877892 5.741596 4.913149 6.511715 36 H 6.021106 5.792351 4.342333 6.410445 6.494743 37 H 6.910500 4.659010 5.957934 5.393343 7.551700 38 H 3.707480 5.653486 5.091709 5.580992 3.188969 39 H 4.605856 7.257932 3.369882 7.385677 4.197515 40 H 4.711256 8.512575 2.161110 9.970306 6.014906 41 H 5.593955 9.417498 2.143793 9.809659 5.321473 42 H 1.080347 6.925062 4.875370 8.200740 3.149627 43 H 7.618089 1.079845 9.810921 2.943216 8.516113 44 H 3.134324 8.550976 5.900637 8.600370 1.080344 45 H 9.173162 2.746515 11.342641 2.161853 9.651676 46 H 7.210092 4.023733 8.801611 2.145956 6.906237 47 H 10.885096 5.077512 13.182004 3.404453 10.988996 48 H 9.312403 5.884864 11.087674 3.404658 8.695709 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805047 6.145931 8.074120 7.524359 8.389760 33 H 5.744728 4.810700 6.817046 6.047998 6.948003 34 H 7.008021 6.345507 8.214007 7.654701 8.499813 35 H 6.208019 4.753254 7.158081 5.933558 7.041447 36 H 7.668594 6.415681 8.736037 7.653716 8.731086 37 H 6.494415 5.650595 7.607828 6.897224 7.785095 38 H 6.940080 5.166857 7.779487 6.241408 7.477353 39 H 8.778627 6.965435 9.658686 8.037780 9.330831 40 H 11.148103 10.201860 12.377756 11.529007 12.553616 41 H 11.191362 9.445585 12.119492 10.520485 11.815855 42 H 9.257183 8.434500 10.368228 9.638387 10.542312 43 H 2.931360 4.299557 4.260162 5.300619 5.284876 44 H 9.805596 8.155486 10.514829 8.989003 10.142699 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261752 3.316126 0.000000 34 H 9.863768 2.595879 1.778730 0.000000 35 H 8.290718 3.058536 4.274439 4.726637 0.000000 36 H 10.018354 2.494293 4.741462 4.533669 1.776111 37 H 9.103981 2.475913 4.896140 4.856741 1.774527 38 H 8.643481 4.034869 2.566636 3.477955 3.475484 39 H 10.481068 4.297683 4.508462 4.620042 3.511445 40 H 13.912673 4.513629 6.141316 4.679871 6.473339 41 H 12.961106 5.788882 6.573285 6.162816 5.545008 42 H 11.821734 4.754475 3.634861 2.541871 6.739248 43 H 6.625174 5.158060 4.668444 5.281206 5.936030 44 H 11.126447 6.907397 4.773586 5.187332 7.119400 45 H 4.584070 6.830944 6.002422 7.062396 6.641862 46 H 4.598855 5.583468 4.264791 5.810366 3.948671 47 H 2.674809 8.949364 7.732854 9.072811 8.159140 48 H 2.675666 8.055522 6.498053 8.157935 6.177742 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975364 4.812361 0.000000 39 H 3.135354 4.678220 2.401710 0.000000 40 H 4.986889 6.192086 6.023744 4.948128 0.000000 41 H 4.510857 6.278307 4.741083 2.495396 4.297308 42 H 6.247488 7.042242 4.523981 5.261211 4.306531 43 H 6.831427 5.626115 6.641820 8.315987 9.351580 44 H 7.182070 8.308156 3.713298 4.573604 6.813157 45 H 7.950701 6.658873 7.493772 9.290995 11.199995 46 H 5.620698 5.092342 4.207799 5.937774 9.433587 47 H 9.705387 8.495301 8.826146 10.719882 13.288430 48 H 7.922191 7.343347 6.295832 8.002689 11.857129 41 42 43 44 45 41 H 0.000000 42 H 6.049628 0.000000 43 H 10.460687 7.595439 0.000000 44 H 5.553264 4.165320 9.357855 0.000000 45 H 11.635338 9.351935 2.297307 10.328827 0.000000 46 H 8.421688 7.814574 4.764759 7.318312 4.294074 47 H 13.172892 11.221974 4.718013 11.487155 2.455935 48 H 10.455790 9.999512 6.316583 8.894863 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833370 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6009507204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5588118561 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3029 1921. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1626 979. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000459 -0.000002826 -0.000001805 2 9 0.000000264 -0.000001888 -0.000000482 3 9 -0.000000185 0.000001534 0.000000170 4 8 -0.000000169 0.000001398 0.000000495 5 7 0.000000338 -0.000000887 0.000002594 6 7 0.000000348 -0.000000194 -0.000001429 7 7 0.000000014 0.000000519 0.000003481 8 7 0.000000175 -0.000000519 0.000004574 9 7 -0.000000104 0.000001734 -0.000000214 10 6 -0.000000101 0.000000135 -0.000000003 11 6 -0.000000079 -0.000000340 -0.000001512 12 6 0.000000137 -0.000001062 0.000001315 13 6 -0.000000139 0.000000497 0.000000119 14 6 -0.000000178 0.000000944 -0.000002518 15 6 -0.000000098 -0.000001109 -0.000001366 16 6 0.000000095 -0.000000502 -0.000000199 17 6 -0.000000168 0.000001886 0.000000501 18 6 0.000000266 -0.000001289 -0.000001246 19 6 0.000000234 -0.000000213 0.000000060 20 6 -0.000000248 0.000002333 0.000000320 21 6 0.000000144 -0.000001402 0.000003218 22 6 0.000000336 -0.000002571 -0.000001838 23 6 -0.000000399 0.000001216 0.000000071 24 6 -0.000000077 -0.000000556 -0.000001179 25 6 -0.000000191 0.000000391 0.000004342 26 6 0.000000119 -0.000001465 -0.000001442 27 6 -0.000000106 0.000000776 -0.000000476 28 6 0.000000238 -0.000000805 -0.000001194 29 6 -0.000000332 0.000001407 -0.000000344 30 6 -0.000000037 0.000000597 -0.000000637 31 6 -0.000000346 0.000001117 -0.000000329 32 1 0.000000142 -0.000001090 -0.000001857 33 1 0.000000171 -0.000001200 0.000001306 34 1 0.000000330 -0.000002125 0.000000850 35 1 -0.000000259 0.000001788 -0.000002255 36 1 -0.000000204 0.000001428 -0.000002521 37 1 -0.000000116 0.000000571 -0.000003622 38 1 -0.000000193 0.000001414 0.000001506 39 1 -0.000000428 0.000002703 0.000000523 40 1 0.000000103 -0.000001034 -0.000000325 41 1 -0.000000500 0.000003379 0.000000563 42 1 0.000000399 -0.000002408 0.000002945 43 1 0.000000450 -0.000003527 -0.000001835 44 1 -0.000000123 0.000001280 0.000005292 45 1 0.000000351 -0.000002463 -0.000002010 46 1 -0.000000168 0.000001402 -0.000000262 47 1 0.000000188 -0.000001435 -0.000001522 48 1 -0.000000355 0.000002463 0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005292 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000055 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -3.18D-11 DEPred=-2.62D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-5.10578683D-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: 0.58817 0.41183 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 -0.00000 0.00000 2.49819 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.523327D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758882 -1.708893 2.595360 2 9 0 -3.549896 -0.981860 1.771365 3 9 0 -6.992981 -0.952886 -1.393264 4 8 0 -0.814896 0.231192 -1.270373 5 7 0 -2.111719 2.017691 0.699432 6 7 0 1.553704 -1.055951 0.250850 7 7 0 -1.843995 2.724638 -0.423028 8 7 0 -3.651449 3.571107 0.626999 9 7 0 8.626124 1.001741 -1.667477 10 6 0 -1.512631 -0.224618 -0.138030 11 6 0 -0.879758 -1.584681 0.284820 12 6 0 -1.359971 0.815565 0.999485 13 6 0 -2.998400 -0.432618 -0.467550 14 6 0 -0.817426 -2.562695 -0.892880 15 6 0 0.487346 -1.413746 0.896253 16 6 0 -3.943222 -0.796308 0.490265 17 6 0 -3.470656 -0.255251 -1.767948 18 6 0 2.655982 -0.987370 1.076714 19 6 0 -5.286858 -0.977072 0.213086 20 6 0 -4.810292 -0.426554 -2.099266 21 6 0 -3.195471 2.528528 1.301673 22 6 0 2.413455 -1.305282 2.384414 23 6 0 -5.696584 -0.784497 -1.096939 24 6 0 3.950454 -0.574594 0.500785 25 6 0 -2.794212 3.643729 -0.420077 26 6 0 5.148898 -0.723946 1.209476 27 6 0 3.985166 -0.018203 -0.783531 28 6 0 6.353254 -0.318237 0.657519 29 6 0 5.184383 0.388983 -1.346566 30 6 0 6.374168 0.241665 -0.625169 31 6 0 7.619616 0.661829 -1.202074 32 1 0 -1.533296 -2.001981 1.055948 33 1 0 -0.304785 1.077913 1.097324 34 1 0 -1.724100 0.427689 1.949752 35 1 0 -0.155898 -2.177031 -1.669263 36 1 0 -1.812404 -2.713208 -1.318447 37 1 0 -0.436376 -3.529178 -0.554822 38 1 0 -1.006736 1.179326 -1.369375 39 1 0 -2.756419 0.018040 -2.534811 40 1 0 -5.984388 -1.255939 0.992392 41 1 0 -5.164707 -0.286468 -3.113105 42 1 0 -3.603677 2.118393 2.213982 43 1 0 3.097930 -1.312047 3.219587 44 1 0 -2.863452 4.390511 -1.197680 45 1 0 5.150322 -1.171903 2.197000 46 1 0 3.058055 0.092274 -1.333346 47 1 0 7.277064 -0.438524 1.211737 48 1 0 5.203455 0.821546 -2.340426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446697 0.000000 3 F 8.750546 4.676596 0.000000 4 O 4.602673 4.266602 6.291730 0.000000 5 N 5.071719 3.494954 6.085262 2.958625 0.000000 6 N 2.560235 5.325804 8.703996 3.095338 4.804563 7 N 5.961698 4.632882 6.401375 2.827422 1.353280 8 N 7.155688 4.695678 5.976103 4.775048 2.188404 9 N 9.349482 12.806865 15.743323 9.480733 11.042450 10 C 3.851528 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114939 6.370763 2.391700 3.829715 12 C 3.661864 2.936377 6.370516 2.406419 1.449229 13 C 5.012730 2.370349 4.133316 2.419268 2.855182 14 C 3.921931 4.130815 6.401511 2.819275 5.019023 15 C 1.745798 4.153513 7.836426 3.015945 4.309135 16 C 5.232019 1.352905 3.587928 3.733902 3.364037 17 C 6.248242 3.613997 3.610243 2.745408 3.619521 18 C 2.534929 6.244637 9.960143 4.363566 5.648337 19 C 6.539248 2.333515 2.343459 4.864052 4.391657 20 C 7.395918 4.108375 2.353634 4.133144 4.592313 21 C 5.938542 3.559361 5.814121 4.190503 1.340958 22 C 1.716104 6.003498 10.142784 5.112776 5.861614 23 C 7.494039 3.588090 1.340451 4.989246 4.891877 24 C 3.982463 7.618103 11.112573 5.147315 6.596162 25 C 7.097036 5.173930 6.301240 4.035605 2.088803 26 C 4.707763 8.720738 12.419819 6.529072 7.777743 27 C 4.968324 8.014567 11.034723 4.831129 6.596669 28 C 6.081624 9.987664 13.517784 7.443186 8.781463 29 C 6.286885 9.374878 12.251163 6.001838 7.750607 30 C 6.760763 10.282385 13.442380 7.217967 8.770355 31 C 8.192100 11.674804 14.702783 8.445775 10.007646 32 H 2.776647 2.370474 6.075146 3.303774 4.076695 33 H 3.337932 3.902273 7.420184 2.565762 2.075214 34 H 3.338711 2.313478 6.390841 3.351786 2.059529 35 H 4.386683 4.978512 6.951288 2.528425 5.199197 36 H 4.789368 3.945045 5.471993 3.109152 5.151974 37 H 3.829586 4.646933 7.094317 3.846515 5.928549 38 H 5.213286 4.582863 6.354685 0.972400 2.490744 39 H 6.454324 4.491387 4.493804 2.326747 3.856756 40 H 6.945961 2.570733 2.607769 5.835693 5.079375 41 H 8.348580 5.191265 2.597027 4.752314 5.400493 42 H 5.815969 3.132151 5.825149 4.845571 2.128366 43 H 2.453220 6.811752 11.101075 6.152360 6.676734 44 H 8.044327 6.176472 6.755971 4.637003 3.129602 45 H 4.442048 8.712697 12.664824 7.040965 8.071770 46 H 4.895419 7.379567 10.105407 3.875953 5.879283 47 H 6.783432 10.855020 14.514985 8.490536 9.718266 48 H 7.107695 9.837695 12.361179 6.141179 8.011446 6 7 8 9 10 6 N 0.000000 7 N 5.127506 0.000000 8 N 6.974580 2.255207 0.000000 9 N 7.611387 10.683652 12.751669 0.000000 10 C 3.200742 2.981466 4.423499 10.326545 0.000000 11 C 2.490471 4.472252 5.863574 10.043049 1.558557 12 C 3.542955 2.429482 3.603141 10.337768 1.548944 13 C 4.650407 3.361979 4.201705 11.773987 1.536020 14 C 3.033258 5.406524 6.925695 10.123530 2.553372 15 C 1.296797 4.929694 6.484665 8.868314 2.546306 16 C 5.508260 4.199753 4.379285 12.879336 2.574754 17 C 5.473651 3.651654 4.517684 12.162328 2.547829 18 C 1.379048 6.023124 7.795232 6.865112 4.408483 19 C 6.841121 5.095156 4.850961 14.178269 3.864487 20 C 6.813195 4.640981 4.975614 13.519015 3.842108 21 C 6.042134 2.199896 1.322903 12.284016 3.533343 22 C 2.313750 6.499836 7.978141 7.767718 4.790064 23 C 7.379491 5.254582 5.111343 14.444934 4.328791 24 C 2.457353 6.731567 8.659774 5.389628 5.511430 25 C 6.437509 1.321988 1.355175 11.788138 4.084864 26 C 3.735588 7.966075 9.809835 4.831765 6.814769 27 C 2.838815 6.452306 8.555151 4.833233 5.539408 28 C 4.872913 8.810309 10.734151 3.509115 7.906567 29 C 4.221540 7.463666 9.596500 3.510561 6.832793 30 C 5.068342 8.587445 10.637956 2.595271 7.915575 31 C 6.469702 9.717099 11.783306 1.159827 9.236661 32 H 3.327570 4.962341 5.977447 10.938611 2.141268 33 H 2.953621 2.718886 4.199688 9.349389 2.163695 34 H 3.978876 3.304609 3.917324 10.979118 2.197512 35 H 2.804709 5.331898 7.108642 9.339621 2.827952 36 H 4.066925 5.511166 6.830773 11.085376 2.770619 37 H 3.275115 6.411629 7.883365 10.192946 3.500308 38 H 3.765295 1.996138 4.086641 9.639108 1.934735 39 H 5.243141 3.552158 4.839670 11.457846 2.711172 40 H 7.577118 5.915342 5.373685 15.021288 4.726319 41 H 7.552837 5.227849 5.582044 13.926104 4.710898 42 H 6.366234 3.227668 2.152016 12.879468 3.923537 43 H 3.356132 7.347523 8.724724 7.732913 5.806321 44 H 7.160548 2.101074 2.149841 11.988112 4.924124 45 H 4.091040 8.424254 10.120880 5.633837 7.123529 46 H 2.468029 5.638094 7.807859 5.651741 4.735015 47 H 5.836212 9.791412 11.655533 3.490588 8.895300 48 H 4.853904 7.547497 9.735246 3.492850 7.144985 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909993 3.078113 0.000000 15 C 1.507329 2.897079 3.869496 2.494697 0.000000 16 C 3.169945 3.087171 1.393689 3.847572 4.491769 17 C 3.562863 3.641473 1.394819 3.623489 4.909772 18 C 3.672238 4.402774 5.887659 4.292495 2.217508 19 C 4.449367 4.387758 2.448824 4.869619 5.830852 20 C 4.740699 4.801024 2.438337 4.686304 6.165440 21 C 4.828561 2.528758 3.455050 6.032555 5.410086 22 C 3.915560 4.544752 6.179273 4.770780 2.436449 23 C 5.074580 5.075570 2.792874 5.197096 6.527615 24 C 4.939419 5.511974 7.017435 5.350470 3.585204 25 C 5.612334 3.474294 4.081734 6.530768 6.170852 26 C 6.159590 6.691754 8.323206 6.587710 4.722711 27 C 5.221370 5.696034 7.002983 5.436110 4.123585 28 C 7.352499 7.803607 9.419782 7.672026 5.972102 29 C 6.582597 6.965235 8.270770 6.703727 5.508378 30 C 7.535454 7.923747 9.398113 7.723674 6.301570 31 C 8.916110 9.246809 10.699514 9.037524 7.718825 32 H 1.093567 2.823437 2.632579 2.150535 2.110572 33 H 2.842562 1.091703 3.462093 4.180638 2.622264 34 H 2.744913 1.089057 2.864841 4.224336 3.064513 35 H 2.166401 4.186603 3.544984 1.090471 2.752860 36 H 2.171145 4.246145 2.707712 1.092585 3.447078 37 H 2.163945 4.705922 4.019984 1.092507 2.726524 38 H 3.223697 2.422519 2.716317 3.776984 3.753582 39 H 3.747118 3.882958 2.129605 3.621578 4.933987 40 H 5.163911 5.067190 3.424239 5.653261 6.474372 41 H 5.620680 5.709982 3.422457 5.386043 7.020785 42 H 4.985395 2.864713 3.750284 6.271234 5.563173 43 H 4.950675 5.415576 7.178691 5.814337 3.496194 44 H 6.468058 4.457379 4.879946 7.254392 7.021525 45 H 6.339455 6.911439 8.605117 6.862630 4.847038 46 H 4.575697 5.048188 6.140501 4.718286 3.721256 47 H 8.288944 8.730187 10.411781 8.629153 6.866648 48 H 7.048923 7.364346 8.505940 7.056875 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627964 6.794394 0.000000 19 C 1.383786 2.782825 7.989660 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503148 4.153038 6.830201 4.224707 4.786078 22 C 6.652383 7.277873 1.367467 8.007323 8.547402 23 C 2.365087 2.384347 8.633150 1.386047 1.385025 24 C 7.896796 7.766724 1.475716 9.250551 9.139631 25 C 4.675776 4.180476 7.306989 5.288288 4.842671 26 C 9.120809 9.131344 2.510309 10.486271 10.498652 27 C 8.067672 7.524264 2.483250 9.374599 8.902695 28 C 10.308925 10.119094 3.780646 11.667210 11.499407 29 C 9.385736 8.689206 3.762905 10.674527 10.056102 30 C 10.429291 9.923378 4.269877 11.754469 11.300957 31 C 11.776646 11.142503 5.705296 13.086854 12.509682 32 H 2.753432 3.844322 4.310442 3.981217 4.814151 33 H 4.137565 4.473236 3.609981 5.461308 5.725486 34 H 2.924512 4.163911 4.685051 4.205069 5.162253 35 H 4.573159 3.832832 4.106379 5.595525 4.991238 36 H 3.389149 2.998901 5.355538 4.175116 3.850428 37 H 4.567139 4.625703 4.322658 5.534448 5.580567 38 H 3.998042 2.878849 4.908506 5.047146 4.192687 39 H 3.350037 1.083006 6.583924 3.865787 2.146103 40 H 2.151686 3.865191 8.644954 1.082420 3.409506 41 H 3.838781 2.163384 8.899945 3.399324 1.083099 42 H 3.403230 4.637634 7.079723 4.051986 5.151386 43 H 7.569214 8.314965 2.211930 8.913805 9.571534 44 H 5.560409 4.719852 8.034838 6.055915 5.273249 45 H 9.259944 9.533222 2.740589 10.625846 10.873237 46 H 7.289239 6.552382 2.671270 8.554094 7.922544 47 H 11.249149 11.154622 4.655520 12.615050 12.532640 48 H 9.710404 8.759419 4.630188 10.945415 10.094109 21 22 23 24 25 21 C 0.000000 22 C 6.879715 0.000000 23 C 4.794272 8.841028 0.000000 24 C 7.831669 2.538568 9.780701 0.000000 25 C 2.090242 7.712178 5.337705 8.008294 0.000000 26 C 8.956316 3.033328 11.088178 1.400292 9.210051 27 C 7.899080 3.763339 9.717083 1.400087 7.713742 28 C 9.984846 4.413438 12.185816 2.421515 10.026691 29 C 9.045042 4.946594 10.946909 2.421522 8.666588 30 C 10.025989 5.209403 12.123474 2.794359 9.781376 31 C 11.256972 6.620917 13.394928 4.229802 10.860528 32 H 4.832051 4.222210 4.842536 5.693606 5.970143 33 H 3.240696 3.837323 6.111862 4.603661 3.883706 34 H 2.645461 4.506826 5.150956 5.941771 4.135717 35 H 6.340959 4.877891 5.741595 4.913150 6.511714 36 H 6.021105 5.792351 4.342332 6.410445 6.494742 37 H 6.910498 4.659009 5.957932 5.393343 7.551699 38 H 3.707480 5.653488 5.091708 5.580992 3.188969 39 H 4.605858 7.257931 3.369882 7.385676 4.197518 40 H 4.711252 8.512575 2.161110 9.970306 6.014902 41 H 5.593957 9.417497 2.143793 9.809658 5.321475 42 H 1.080347 6.925062 4.875370 8.200739 3.149627 43 H 7.618090 1.079845 9.810921 2.943215 8.516115 44 H 3.134324 8.550977 5.900635 8.600370 1.080344 45 H 9.173171 2.746517 11.342641 2.161853 9.651686 46 H 7.210079 4.023731 8.801608 2.145956 6.906223 47 H 10.885103 5.077513 13.182004 3.404453 10.989004 48 H 9.312391 5.884863 11.087672 3.404658 8.695697 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805046 6.145931 8.074119 7.524360 8.389760 33 H 5.744732 4.810692 6.817048 6.047991 6.948001 34 H 7.008023 6.345500 8.214008 7.654695 8.499810 35 H 6.208016 4.753259 7.158079 5.933563 7.041448 36 H 7.668591 6.415685 8.736035 7.653719 8.731087 37 H 6.494410 5.650601 7.607824 6.897230 7.785096 38 H 6.940083 5.166853 7.779489 6.241404 7.477353 39 H 8.778626 6.965434 9.658685 8.037778 9.330829 40 H 11.148104 10.201858 12.377756 11.529005 12.553615 41 H 11.191361 9.445584 12.119490 10.520483 11.815854 42 H 9.257187 8.434492 10.368231 9.638380 10.542309 43 H 2.931362 4.299555 4.260162 5.300617 5.284875 44 H 9.805602 8.155479 10.514834 8.988996 10.142698 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261749 3.316126 0.000000 34 H 9.863765 2.595879 1.778730 0.000000 35 H 8.290718 3.058536 4.274439 4.726637 0.000000 36 H 10.018355 2.494293 4.741462 4.533669 1.776111 37 H 9.103982 2.475913 4.896140 4.856740 1.774528 38 H 8.643480 4.034869 2.566637 3.477956 3.475485 39 H 10.481067 4.297681 4.508464 4.620044 3.511442 40 H 13.912672 4.513629 6.141316 4.679871 6.473339 41 H 12.961104 5.788880 6.573286 6.162818 5.545005 42 H 11.821731 4.754472 3.634861 2.541871 6.739247 43 H 6.625173 5.158061 4.668445 5.281206 5.936030 44 H 11.126446 6.907395 4.773586 5.187332 7.119400 45 H 4.584070 6.830943 6.002429 7.062401 6.641856 46 H 4.598855 5.583469 4.264778 5.810356 3.948681 47 H 2.674809 8.949363 7.732859 9.072814 8.159135 48 H 2.675666 8.055523 6.498042 8.157927 6.177749 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975364 4.812361 0.000000 39 H 3.135351 4.678217 2.401711 0.000000 40 H 4.986889 6.192086 6.023743 4.948128 0.000000 41 H 4.510854 6.278304 4.741083 2.495396 4.297308 42 H 6.247486 7.042240 4.523980 5.261213 4.306528 43 H 6.831426 5.626114 6.641822 8.315987 9.351580 44 H 7.182069 8.308155 3.713298 4.573607 6.813153 45 H 7.950695 6.658864 7.493776 9.290994 11.199996 46 H 5.620705 5.092353 4.207791 5.937772 9.433584 47 H 9.705383 8.495295 8.826150 10.719882 13.288431 48 H 7.922197 7.343355 6.295825 8.002687 11.857126 41 42 43 44 45 41 H 0.000000 42 H 6.049630 0.000000 43 H 10.460687 7.595439 0.000000 44 H 5.553265 4.165320 9.357857 0.000000 45 H 11.635336 9.351943 2.297311 10.328838 0.000000 46 H 8.421686 7.814561 4.764756 7.318298 4.294074 47 H 13.172891 11.221981 4.718015 11.487164 2.455936 48 H 10.455788 9.999501 6.316581 8.894851 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833371 0.0627953 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6010919048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5589530312 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3029 1921. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1276 576. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000461 -0.000002801 -0.000001831 2 9 0.000000244 -0.000001910 -0.000000481 3 9 -0.000000238 0.000001554 0.000000159 4 8 -0.000000195 0.000001376 0.000000469 5 7 0.000000196 -0.000000844 0.000002647 6 7 0.000000354 -0.000000209 -0.000001428 7 7 -0.000000038 0.000000432 0.000003388 8 7 0.000000147 -0.000000634 0.000004460 9 7 -0.000000126 0.000001719 -0.000000226 10 6 -0.000000098 0.000000136 0.000000035 11 6 -0.000000056 -0.000000323 -0.000001542 12 6 0.000000137 -0.000001050 0.000001228 13 6 -0.000000183 0.000000462 0.000000090 14 6 -0.000000180 0.000000939 -0.000002530 15 6 -0.000000158 -0.000001126 -0.000001319 16 6 0.000000196 -0.000000493 -0.000000191 17 6 -0.000000149 0.000001918 0.000000523 18 6 0.000000325 -0.000001225 -0.000001150 19 6 0.000000150 -0.000000230 0.000000005 20 6 -0.000000245 0.000002344 0.000000306 21 6 0.000000259 -0.000001410 0.000003258 22 6 0.000000334 -0.000002599 -0.000001881 23 6 -0.000000332 0.000001187 0.000000122 24 6 -0.000000089 -0.000000593 -0.000001207 25 6 -0.000000101 0.000000545 0.000004490 26 6 0.000000107 -0.000001345 -0.000001462 27 6 -0.000000078 0.000000693 -0.000000495 28 6 0.000000169 -0.000000719 -0.000001248 29 6 -0.000000219 0.000001300 -0.000000298 30 6 0.000000016 0.000000618 -0.000000690 31 6 -0.000000421 0.000001106 -0.000000263 32 1 0.000000169 -0.000001131 -0.000001828 33 1 0.000000200 -0.000001204 0.000001313 34 1 0.000000324 -0.000002113 0.000000828 35 1 -0.000000263 0.000001788 -0.000002243 36 1 -0.000000211 0.000001423 -0.000002530 37 1 -0.000000111 0.000000567 -0.000003632 38 1 -0.000000184 0.000001418 0.000001530 39 1 -0.000000419 0.000002749 0.000000545 40 1 0.000000119 -0.000001051 -0.000000324 41 1 -0.000000511 0.000003403 0.000000575 42 1 0.000000371 -0.000002393 0.000002946 43 1 0.000000448 -0.000003534 -0.000001843 44 1 -0.000000123 0.000001288 0.000005294 45 1 0.000000342 -0.000002402 -0.000001944 46 1 -0.000000166 0.000001343 -0.000000299 47 1 0.000000172 -0.000001367 -0.000001484 48 1 -0.000000349 0.000002395 0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005294 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000086 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 3.23D-11 DEPred=-7.52D-12 R=-4.29D+00 Trust test=-4.29D+00 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.70246069D-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: 0.35656 0.64344 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R10 2.45059 0.00000 -0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 0.00000 -0.00000 0.00000 2.60602 R12 2.49819 0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 0.00000 -0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 0.00000 -0.00000 0.00000 2.94525 R17 2.92708 0.00000 -0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 -0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 0.00000 -0.00000 0.00000 2.06302 R23 2.05802 -0.00000 -0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 0.00000 -0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 -0.00000 0.00000 0.00000 2.06454 R29 2.61498 -0.00000 0.00000 -0.00000 0.00000 2.61498 R30 2.62783 0.00000 -0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 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-3.13860 -0.00000 0.00000 -0.00000 0.00000 -3.13860 D115 3.14063 0.00000 -0.00000 0.00000 -0.00000 3.14063 D116 0.00088 0.00000 -0.00000 -0.00000 -0.00000 0.00087 D117 -0.00146 0.00000 -0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 -0.00000 0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 0.00000 -0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 -0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.282456D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758882 -1.708891 2.595360 2 9 0 -3.549895 -0.981868 1.771363 3 9 0 -6.992981 -0.952885 -1.393265 4 8 0 -0.814896 0.231195 -1.270371 5 7 0 -2.111722 2.017691 0.699434 6 7 0 1.553705 -1.055950 0.250850 7 7 0 -1.843994 2.724641 -0.423023 8 7 0 -3.651454 3.571104 0.626999 9 7 0 8.626126 1.001734 -1.667480 10 6 0 -1.512631 -0.224617 -0.138030 11 6 0 -0.879757 -1.584680 0.284820 12 6 0 -1.359973 0.815565 0.999487 13 6 0 -2.998400 -0.432618 -0.467549 14 6 0 -0.817425 -2.562693 -0.892882 15 6 0 0.487347 -1.413745 0.896253 16 6 0 -3.943221 -0.796312 0.490264 17 6 0 -3.470657 -0.255246 -1.767947 18 6 0 2.655982 -0.987369 1.076715 19 6 0 -5.286858 -0.977077 0.213085 20 6 0 -4.810293 -0.426549 -2.099265 21 6 0 -3.195477 2.528525 1.301673 22 6 0 2.413455 -1.305280 2.384415 23 6 0 -5.696584 -0.784497 -1.096940 24 6 0 3.950455 -0.574594 0.500785 25 6 0 -2.794213 3.643730 -0.420075 26 6 0 5.148898 -0.723938 1.209479 27 6 0 3.985168 -0.018212 -0.783535 28 6 0 6.353254 -0.318230 0.657522 29 6 0 5.184386 0.388971 -1.346571 30 6 0 6.374170 0.241661 -0.625170 31 6 0 7.619618 0.661824 -1.202077 32 1 0 -1.533294 -2.001981 1.055946 33 1 0 -0.304788 1.077913 1.097328 34 1 0 -1.724103 0.427687 1.949754 35 1 0 -0.155897 -2.177027 -1.669265 36 1 0 -1.812403 -2.713206 -1.318449 37 1 0 -0.436374 -3.529176 -0.554825 38 1 0 -1.006735 1.179330 -1.369371 39 1 0 -2.756421 0.018048 -2.534809 40 1 0 -5.984387 -1.255947 0.992390 41 1 0 -5.164708 -0.286459 -3.113104 42 1 0 -3.603685 2.118388 2.213979 43 1 0 3.097929 -1.312044 3.219587 44 1 0 -2.863452 4.390513 -1.197677 45 1 0 5.150321 -1.171887 2.197007 46 1 0 3.058058 0.092259 -1.333352 47 1 0 7.277063 -0.438511 1.211742 48 1 0 5.203458 0.821527 -2.340434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446695 0.000000 3 F 8.750546 4.676596 0.000000 4 O 4.602672 4.266601 6.291731 0.000000 5 N 5.071717 3.494958 6.085261 2.958624 0.000000 6 N 2.560235 5.325804 8.703997 3.095340 4.804565 7 N 5.961695 4.632887 6.401377 2.827421 1.353280 8 N 7.155687 4.695683 5.976098 4.775046 2.188404 9 N 9.349483 12.806866 15.743324 9.480735 11.042456 10 C 3.851527 2.893035 5.669235 1.405986 2.467428 11 C 2.835342 3.114937 6.370764 2.391699 3.829715 12 C 3.661863 2.936378 6.370515 2.406420 1.449229 13 C 5.012730 2.370349 4.133316 2.419268 2.855182 14 C 3.921932 4.130812 6.401512 2.819275 5.019023 15 C 1.745798 4.153512 7.836427 3.015945 4.309135 16 C 5.232018 1.352905 3.587929 3.733902 3.364039 17 C 6.248242 3.613997 3.610243 2.745409 3.619519 18 C 2.534929 6.244636 9.960145 4.363566 5.648339 19 C 6.539248 2.333515 2.343459 4.864052 4.391658 20 C 7.395919 4.108375 2.353634 4.133144 4.592310 21 C 5.938541 3.559365 5.814116 4.190501 1.340958 22 C 1.716103 6.003497 10.142785 5.112775 5.861614 23 C 7.494040 3.588090 1.340451 4.989246 4.891876 24 C 3.982463 7.618103 11.112574 5.147316 6.596164 25 C 7.097034 5.173936 6.301240 4.035604 2.088803 26 C 4.707763 8.720737 12.419820 6.529072 7.777742 27 C 4.968324 8.014569 11.034724 4.831132 6.596678 28 C 6.081624 9.987664 13.517785 7.443186 8.781463 29 C 6.286885 9.374880 12.251164 6.001841 7.750616 30 C 6.760763 10.282386 13.442382 7.217968 8.770360 31 C 8.192100 11.674806 14.702785 8.445776 10.007651 32 H 2.776647 2.370471 6.075147 3.303774 4.076695 33 H 3.337929 3.902274 7.420183 2.565763 2.075214 34 H 3.338711 2.313479 6.390839 3.351786 2.059529 35 H 4.386684 4.978509 6.951289 2.528425 5.199197 36 H 4.789369 3.945041 5.471994 3.109152 5.151974 37 H 3.829588 4.646929 7.094318 3.846515 5.928549 38 H 5.213283 4.582865 6.354687 0.972400 2.490743 39 H 6.454325 4.491387 4.493804 2.326747 3.856752 40 H 6.945960 2.570733 2.607769 5.835693 5.079377 41 H 8.348581 5.191265 2.597027 4.752314 5.400489 42 H 5.815971 3.132154 5.825140 4.845569 2.128366 43 H 2.453220 6.811750 11.101075 6.152359 6.676734 44 H 8.044324 6.176478 6.755973 4.637002 3.129602 45 H 4.442048 8.712695 12.664825 7.040964 8.071766 46 H 4.895420 7.379570 10.105409 3.875957 5.879297 47 H 6.783431 10.855019 14.514985 8.490536 9.718265 48 H 7.107695 9.837698 12.361181 6.141182 8.011458 6 7 8 9 10 6 N 0.000000 7 N 5.127507 0.000000 8 N 6.974582 2.255207 0.000000 9 N 7.611386 10.683656 12.751677 0.000000 10 C 3.200743 2.981467 4.423497 10.326547 0.000000 11 C 2.490471 4.472252 5.863574 10.043049 1.558557 12 C 3.542957 2.429482 3.603141 10.337774 1.548945 13 C 4.650408 3.361981 4.201702 11.773989 1.536020 14 C 3.033257 5.406524 6.925693 10.123527 2.553372 15 C 1.296797 4.929693 6.484665 8.868314 2.546306 16 C 5.508260 4.199757 4.379286 12.879337 2.574753 17 C 5.473653 3.651654 4.517677 12.162329 2.547829 18 C 1.379048 6.023124 7.795234 6.865112 4.408484 19 C 6.841121 5.095160 4.850960 14.178270 3.864487 20 C 6.813197 4.640982 4.975606 13.519016 3.842108 21 C 6.042136 2.199896 1.322903 12.284025 3.533341 22 C 2.313749 6.499834 7.978142 7.767718 4.790064 23 C 7.379492 5.254585 5.111338 14.444936 4.328791 24 C 2.457353 6.731568 8.659778 5.389628 5.511432 25 C 6.437509 1.321988 1.355175 11.788143 4.084864 26 C 3.735588 7.966072 9.809835 4.831766 6.814769 27 C 2.838814 6.452313 8.555161 4.833233 5.539411 28 C 4.872913 8.810307 10.734152 3.509116 7.906568 29 C 4.221540 7.463673 9.596510 3.510561 6.832796 30 C 5.068342 8.587448 10.637962 2.595271 7.915577 31 C 6.469702 9.717103 11.783314 1.159827 9.236663 32 H 3.327570 4.962342 5.977447 10.938610 2.141268 33 H 2.953623 2.718885 4.199688 9.349395 2.163696 34 H 3.978879 3.304609 3.917324 10.979124 2.197512 35 H 2.804708 5.331898 7.108640 9.339618 2.827952 36 H 4.066924 5.511167 6.830771 11.085373 2.770618 37 H 3.275114 6.411629 7.883364 10.192941 3.500308 38 H 3.765295 1.996137 4.086639 9.639110 1.934735 39 H 5.243143 3.552155 4.839661 11.457848 2.711172 40 H 7.577118 5.915347 5.373687 15.021290 4.726319 41 H 7.552839 5.227848 5.582034 13.926105 4.710898 42 H 6.366237 3.227668 2.152016 12.879477 3.923535 43 H 3.356131 7.347520 8.724725 7.732914 5.806321 44 H 7.160548 2.101074 2.149841 11.988117 4.924123 45 H 4.091042 8.424247 10.120876 5.633837 7.123528 46 H 2.468027 5.638106 7.807873 5.651741 4.735019 47 H 5.836213 9.791408 11.655532 3.490588 8.895300 48 H 4.853903 7.547509 9.735260 3.492850 7.144989 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909993 3.078113 0.000000 15 C 1.507330 2.897080 3.869496 2.494697 0.000000 16 C 3.169944 3.087171 1.393689 3.847570 4.491768 17 C 3.562865 3.641471 1.394819 3.623491 4.909773 18 C 3.672238 4.402776 5.887660 4.292495 2.217508 19 C 4.449367 4.387757 2.448824 4.869617 5.830852 20 C 4.740700 4.801023 2.438337 4.686306 6.165441 21 C 4.828561 2.528758 3.455047 6.032553 5.410087 22 C 3.915560 4.544752 6.179273 4.770780 2.436449 23 C 5.074581 5.075569 2.792874 5.197097 6.527616 24 C 4.939419 5.511977 7.017436 5.350469 3.585204 25 C 5.612334 3.474294 4.081735 6.530768 6.170851 26 C 6.159591 6.691754 8.323206 6.587712 4.722712 27 C 5.221370 5.696041 7.002985 5.436105 4.123585 28 C 7.352500 7.803609 9.419783 7.672027 5.972103 29 C 6.582596 6.965243 8.270772 6.703722 5.508377 30 C 7.535454 7.923752 9.398115 7.723671 6.301570 31 C 8.916110 9.246814 10.699516 9.037521 7.718825 32 H 1.093567 2.823437 2.632580 2.150535 2.110572 33 H 2.842562 1.091703 3.462093 4.180639 2.622264 34 H 2.744913 1.089057 2.864840 4.224336 3.064514 35 H 2.166401 4.186603 3.544984 1.090471 2.752860 36 H 2.171144 4.246145 2.707712 1.092585 3.447078 37 H 2.163945 4.705922 4.019984 1.092507 2.726524 38 H 3.223697 2.422518 2.716318 3.776984 3.753581 39 H 3.747120 3.882957 2.129605 3.621582 4.933989 40 H 5.163910 5.067190 3.424239 5.653259 6.474371 41 H 5.620682 5.709980 3.422457 5.386047 7.020786 42 H 4.985394 2.864713 3.750280 6.271232 5.563174 43 H 4.950675 5.415576 7.178691 5.814338 3.496194 44 H 6.468057 4.457379 4.879947 7.254391 7.021524 45 H 6.339456 6.911437 8.605117 6.862634 4.847039 46 H 4.575696 5.048199 6.140504 4.718278 3.721256 47 H 8.288945 8.730187 10.411782 8.629155 6.866649 48 H 7.048922 7.364356 8.505942 7.056868 6.141196 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627965 6.794395 0.000000 19 C 1.383786 2.782825 7.989660 0.000000 20 C 2.755757 1.390590 8.133058 2.424285 0.000000 21 C 3.503148 4.153031 6.830204 4.224706 4.786070 22 C 6.652382 7.277874 1.367467 8.007322 8.547402 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896796 7.766725 1.475716 9.250552 9.139632 25 C 4.675779 4.180472 7.306989 5.288291 4.842667 26 C 9.120808 9.131345 2.510309 10.486271 10.498653 27 C 8.067674 7.524266 2.483250 9.374601 8.902697 28 C 10.308925 10.119095 3.780646 11.667211 11.499408 29 C 9.385738 8.689208 3.762905 10.674529 10.056104 30 C 10.429292 9.923380 4.269877 11.754470 11.300958 31 C 11.776647 11.142505 5.705296 13.086856 12.509683 32 H 2.753431 3.844324 4.310442 3.981216 4.814152 33 H 4.137565 4.473236 3.609983 5.461308 5.725486 34 H 2.924511 4.163909 4.685054 4.205068 5.162251 35 H 4.573157 3.832834 4.106379 5.595524 4.991240 36 H 3.389147 2.998904 5.355538 4.175114 3.850431 37 H 4.567137 4.625706 4.322658 5.534446 5.580569 38 H 3.998044 2.878850 4.908505 5.047148 4.192689 39 H 3.350037 1.083006 6.583926 3.865787 2.146103 40 H 2.151686 3.865191 8.644954 1.082420 3.409506 41 H 3.838781 2.163385 8.899947 3.399324 1.083099 42 H 3.403227 4.637625 7.079727 4.051981 5.151377 43 H 7.569213 8.314965 2.211930 8.913805 9.571534 44 H 5.560413 4.719849 8.034838 6.055919 5.273247 45 H 9.259943 9.533224 2.740589 10.625846 10.873238 46 H 7.289242 6.552385 2.671270 8.554096 7.922545 47 H 11.249148 11.154623 4.655520 12.615050 12.532641 48 H 9.710407 8.759421 4.630188 10.945417 10.094110 21 22 23 24 25 21 C 0.000000 22 C 6.879717 0.000000 23 C 4.794266 8.841028 0.000000 24 C 7.831673 2.538568 9.780702 0.000000 25 C 2.090241 7.712177 5.337705 8.008295 0.000000 26 C 8.956317 3.033328 11.088179 1.400292 9.210049 27 C 7.899090 3.763340 9.717085 1.400087 7.713750 28 C 9.984849 4.413438 12.185817 2.421515 10.026690 29 C 9.045053 4.946594 10.946910 2.421522 8.666597 30 C 10.025996 5.209404 12.123476 2.794359 9.781380 31 C 11.256980 6.620917 13.394929 4.229802 10.860533 32 H 4.832050 4.222210 4.842537 5.693605 5.970143 33 H 3.240696 3.837323 6.111861 4.603665 3.883705 34 H 2.645461 4.506828 5.150954 5.941775 4.135717 35 H 6.340957 4.877892 5.741595 4.913149 6.511713 36 H 6.021102 5.792351 4.342332 6.410444 6.494741 37 H 6.910497 4.659010 5.957933 5.393341 7.551698 38 H 3.707478 5.653485 5.091710 5.580992 3.188967 39 H 4.605850 7.257932 3.369882 7.385678 4.197511 40 H 4.711252 8.512574 2.161110 9.970306 6.014906 41 H 5.593948 9.417498 2.143793 9.809659 5.321470 42 H 1.080347 6.925065 4.875361 8.200745 3.149627 43 H 7.618092 1.079845 9.810921 2.943216 8.516113 44 H 3.134324 8.550975 5.900636 8.600371 1.080344 45 H 9.173168 2.746516 11.342641 2.161853 9.651680 46 H 7.210093 4.023732 8.801610 2.145956 6.906236 47 H 10.885104 5.077512 13.182004 3.404453 10.989001 48 H 9.312405 5.884863 11.087674 3.404658 8.695709 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805047 6.145930 8.074119 7.524359 8.389760 33 H 5.744731 4.810702 6.817050 6.048001 6.948006 34 H 7.008024 6.345508 8.214010 7.654703 8.499816 35 H 6.208017 4.753253 7.158080 5.933557 7.041445 36 H 7.668593 6.415680 8.736036 7.653715 8.731085 37 H 6.494412 5.650593 7.607825 6.897222 7.785092 38 H 6.940081 5.166857 7.779488 6.241408 7.477354 39 H 8.778628 6.965436 9.658687 8.037780 9.330831 40 H 11.148103 10.201859 12.377756 11.529006 12.553616 41 H 11.191362 9.445585 12.119492 10.520485 11.815855 42 H 9.257190 8.434503 10.368236 9.638392 10.542318 43 H 2.931361 4.299556 4.260162 5.300619 5.284876 44 H 9.805598 8.155486 10.514832 8.989004 10.142701 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261755 3.316125 0.000000 34 H 9.863771 2.595879 1.778730 0.000000 35 H 8.290716 3.058536 4.274440 4.726638 0.000000 36 H 10.018352 2.494293 4.741462 4.533669 1.776111 37 H 9.103978 2.475913 4.896141 4.856741 1.774528 38 H 8.643481 4.034869 2.566636 3.477956 3.475485 39 H 10.481068 4.297683 4.508463 4.620042 3.511445 40 H 13.912673 4.513627 6.141316 4.679870 6.473337 41 H 12.961106 5.788882 6.573285 6.162815 5.545008 42 H 11.821741 4.754471 3.634862 2.541872 6.739245 43 H 6.625174 5.158061 4.668444 5.281207 5.936030 44 H 11.126450 6.907395 4.773586 5.187332 7.119398 45 H 4.584070 6.830944 6.002425 7.062400 6.641861 46 H 4.598855 5.583467 4.264792 5.810367 3.948671 47 H 2.674809 8.949364 7.732858 9.072814 8.159138 48 H 2.675666 8.055522 6.498055 8.157937 6.177741 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975365 4.812361 0.000000 39 H 3.135355 4.678221 2.401712 0.000000 40 H 4.986887 6.192084 6.023745 4.948128 0.000000 41 H 4.510858 6.278308 4.741084 2.495395 4.297308 42 H 6.247483 7.042238 4.523979 5.261205 4.306525 43 H 6.831426 5.626114 6.641819 8.315987 9.351579 44 H 7.182069 8.308155 3.713297 4.573601 6.813159 45 H 7.950699 6.658870 7.493772 9.290996 11.199996 46 H 5.620698 5.092342 4.207798 5.937775 9.433586 47 H 9.705385 8.495297 8.826147 10.719883 13.288430 48 H 7.922190 7.343345 6.295831 8.002689 11.857129 41 42 43 44 45 41 H 0.000000 42 H 6.049619 0.000000 43 H 10.460687 7.595443 0.000000 44 H 5.553261 4.165320 9.357855 0.000000 45 H 11.635338 9.351943 2.297308 10.328830 0.000000 46 H 8.421688 7.814575 4.764758 7.318310 4.294074 47 H 13.172892 11.221983 4.718014 11.487159 2.455935 48 H 10.455789 9.999515 6.316583 8.894863 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833372 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6010426888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5589038138 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 364 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2286 1766. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000389 -0.000002802 -0.000001833 2 9 0.000000277 -0.000001880 -0.000000380 3 9 -0.000000157 0.000001551 0.000000182 4 8 -0.000000192 0.000001307 0.000000495 5 7 0.000000212 -0.000000749 0.000002595 6 7 -0.000000027 -0.000000321 -0.000001319 7 7 -0.000000096 0.000000430 0.000003302 8 7 0.000000160 -0.000000639 0.000004544 9 7 -0.000000295 0.000001677 -0.000000132 10 6 0.000000028 0.000000132 0.000000072 11 6 0.000000044 -0.000000331 -0.000001471 12 6 0.000000176 -0.000001087 0.000001247 13 6 -0.000000025 0.000000528 0.000000087 14 6 -0.000000145 0.000000948 -0.000002536 15 6 0.000000214 -0.000000996 -0.000001538 16 6 -0.000000003 -0.000000518 -0.000000122 17 6 -0.000000295 0.000001897 0.000000346 18 6 0.000000082 -0.000001201 -0.000001438 19 6 0.000000055 -0.000000184 -0.000000127 20 6 -0.000000345 0.000002269 0.000000412 21 6 0.000000186 -0.000001384 0.000003327 22 6 0.000000351 -0.000002677 -0.000001630 23 6 -0.000000214 0.000001221 0.000000103 24 6 0.000000108 -0.000000585 -0.000001122 25 6 -0.000000038 0.000000460 0.000004454 26 6 0.000000189 -0.000001449 -0.000001487 27 6 -0.000000137 0.000000819 -0.000000537 28 6 0.000000111 -0.000000875 -0.000001150 29 6 -0.000000301 0.000001429 -0.000000335 30 6 -0.000000155 0.000000563 -0.000000584 31 6 0.000000019 0.000001243 -0.000000485 32 1 0.000000138 -0.000001135 -0.000001824 33 1 0.000000178 -0.000001220 0.000001305 34 1 0.000000321 -0.000002121 0.000000836 35 1 -0.000000277 0.000001776 -0.000002225 36 1 -0.000000232 0.000001416 -0.000002541 37 1 -0.000000123 0.000000585 -0.000003636 38 1 -0.000000221 0.000001467 0.000001525 39 1 -0.000000383 0.000002724 0.000000532 40 1 0.000000141 -0.000001024 -0.000000327 41 1 -0.000000478 0.000003372 0.000000599 42 1 0.000000388 -0.000002379 0.000002945 43 1 0.000000506 -0.000003533 -0.000001780 44 1 -0.000000132 0.000001297 0.000005279 45 1 0.000000342 -0.000002472 -0.000002006 46 1 -0.000000207 0.000001404 -0.000000268 47 1 0.000000211 -0.000001432 -0.000001526 48 1 -0.000000345 0.000002481 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005279 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000054 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -1.32D-11 DEPred=-1.28D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-8.38099115D-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: 0.58800 0.41200 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 -0.00000 0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 -0.00000 0.00000 1.83757 R7 2.55733 0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 -0.00000 0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 0.00000 -0.00000 2.19176 R16 2.94525 -0.00000 -0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 -0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 -0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 0.00000 0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 0.00000 0.00000 -0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 -0.00000 0.00000 0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 -0.00000 0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 0.00000 0.00000 2.04676 R38 2.04156 -0.00000 -0.00000 0.00000 -0.00000 2.04156 R39 2.04061 0.00000 0.00000 -0.00000 0.00000 2.04061 R40 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 0.00000 0.00000 -0.00000 0.00000 2.64578 R42 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 0.00000 -0.00000 0.00000 0.00000 2.61830 R44 2.04917 -0.00000 -0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 0.00000 0.00000 -0.00000 0.00000 2.04757 R47 2.64509 0.00000 -0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 -0.00000 0.00000 0.00000 2.04846 R49 2.64407 0.00000 -0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 -0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 -0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 -0.00000 0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 0.00000 -0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 -0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 0.00000 -0.00000 0.00000 0.00000 1.79173 A8 1.79082 0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 -0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 -0.00000 -0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 -0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 0.00000 -0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 -0.00000 -0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A15 1.94445 -0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 0.00000 -0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 0.00000 -0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 -0.00000 -0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87471 -0.00000 0.00000 -0.00000 0.00000 1.87472 A21 1.93250 -0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A23 1.87827 0.00000 -0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 -0.00000 -0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 -0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 -0.00000 -0.00000 0.00000 0.00000 2.03128 A30 1.92431 0.00000 -0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 -0.00000 0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 -0.00000 -0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 0.00000 -0.00000 0.00000 0.00000 1.89261 A36 1.98573 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0.00000 -0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 -0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 -0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.791888D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758882 -1.708893 2.595359 2 9 0 -3.549895 -0.981860 1.771365 3 9 0 -6.992982 -0.952885 -1.393263 4 8 0 -0.814897 0.231192 -1.270374 5 7 0 -2.111719 2.017691 0.699432 6 7 0 1.553704 -1.055951 0.250849 7 7 0 -1.843995 2.724639 -0.423027 8 7 0 -3.651449 3.571106 0.627002 9 7 0 8.626125 1.001740 -1.667476 10 6 0 -1.512631 -0.224618 -0.138031 11 6 0 -0.879758 -1.584681 0.284818 12 6 0 -1.359971 0.815565 0.999485 13 6 0 -2.998400 -0.432618 -0.467550 14 6 0 -0.817426 -2.562695 -0.892882 15 6 0 0.487346 -1.413747 0.896252 16 6 0 -3.943221 -0.796308 0.490265 17 6 0 -3.470657 -0.255250 -1.767947 18 6 0 2.655981 -0.987371 1.076714 19 6 0 -5.286858 -0.977072 0.213087 20 6 0 -4.810293 -0.426553 -2.099265 21 6 0 -3.195471 2.528526 1.301675 22 6 0 2.413454 -1.305282 2.384414 23 6 0 -5.696584 -0.784496 -1.096938 24 6 0 3.950454 -0.574594 0.500785 25 6 0 -2.794213 3.643730 -0.420075 26 6 0 5.148897 -0.723941 1.209479 27 6 0 3.985167 -0.018208 -0.783533 28 6 0 6.353253 -0.318232 0.657522 29 6 0 5.184384 0.388977 -1.346568 30 6 0 6.374169 0.241664 -0.625168 31 6 0 7.619617 0.661828 -1.202074 32 1 0 -1.533296 -2.001981 1.055945 33 1 0 -0.304785 1.077912 1.097323 34 1 0 -1.724099 0.427688 1.949752 35 1 0 -0.155897 -2.177030 -1.669265 36 1 0 -1.812403 -2.713207 -1.318450 37 1 0 -0.436375 -3.529178 -0.554825 38 1 0 -1.006737 1.179326 -1.369376 39 1 0 -2.756421 0.018041 -2.534811 40 1 0 -5.984388 -1.255939 0.992393 41 1 0 -5.164709 -0.286466 -3.113104 42 1 0 -3.603677 2.118391 2.213983 43 1 0 3.097929 -1.312047 3.219587 44 1 0 -2.863453 4.390512 -1.197678 45 1 0 5.150321 -1.171893 2.197005 46 1 0 3.058056 0.092265 -1.333350 47 1 0 7.277063 -0.438514 1.211742 48 1 0 5.203457 0.821535 -2.340430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446695 0.000000 3 F 8.750545 4.676596 0.000000 4 O 4.602673 4.266601 6.291730 0.000000 5 N 5.071717 3.494953 6.085262 2.958625 0.000000 6 N 2.560235 5.325804 8.703997 3.095340 4.804564 7 N 5.961697 4.632881 6.401375 2.827422 1.353280 8 N 7.155686 4.695677 5.976102 4.775048 2.188404 9 N 9.349483 12.806864 15.743324 9.480735 11.042450 10 C 3.851528 2.893036 5.669234 1.405986 2.467428 11 C 2.835342 3.114939 6.370763 2.391699 3.829715 12 C 3.661863 2.936376 6.370515 2.406420 1.449229 13 C 5.012729 2.370349 4.133316 2.419268 2.855182 14 C 3.921932 4.130816 6.401512 2.819275 5.019023 15 C 1.745798 4.153513 7.836426 3.015946 4.309135 16 C 5.232017 1.352905 3.587928 3.733902 3.364037 17 C 6.248241 3.613997 3.610243 2.745408 3.619522 18 C 2.534929 6.244636 9.960144 4.363567 5.648336 19 C 6.539247 2.333515 2.343459 4.864052 4.391656 20 C 7.395918 4.108375 2.353634 4.133144 4.592313 21 C 5.938540 3.559360 5.814120 4.190503 1.340958 22 C 1.716103 6.003496 10.142784 5.112776 5.861613 23 C 7.494038 3.588090 1.340451 4.989246 4.891877 24 C 3.982462 7.618102 11.112574 5.147316 6.596161 25 C 7.097035 5.173930 6.301240 4.035606 2.088803 26 C 4.707763 8.720736 12.419819 6.529073 7.777740 27 C 4.968324 8.014567 11.034724 4.831131 6.596672 28 C 6.081624 9.987662 13.517784 7.443187 8.781460 29 C 6.286885 9.374878 12.251164 6.001840 7.750610 30 C 6.760763 10.282384 13.442381 7.217968 8.770355 31 C 8.192100 11.674804 14.702785 8.445776 10.007646 32 H 2.776647 2.370474 6.075146 3.303774 4.076695 33 H 3.337931 3.902273 7.420184 2.565763 2.075214 34 H 3.338709 2.313478 6.390841 3.351786 2.059529 35 H 4.386683 4.978513 6.951290 2.528424 5.199197 36 H 4.789369 3.945047 5.471994 3.109151 5.151974 37 H 3.829587 4.646934 7.094318 3.846514 5.928549 38 H 5.213286 4.582863 6.354685 0.972400 2.490744 39 H 6.454324 4.491387 4.493804 2.326747 3.856757 40 H 6.945959 2.570733 2.607769 5.835693 5.079374 41 H 8.348579 5.191265 2.597027 4.752314 5.400493 42 H 5.815967 3.132150 5.825147 4.845571 2.128366 43 H 2.453220 6.811749 11.101074 6.152360 6.676733 44 H 8.044326 6.176472 6.755971 4.637004 3.129602 45 H 4.442048 8.712694 12.664824 7.040965 8.071765 46 H 4.895419 7.379568 10.105409 3.875956 5.879290 47 H 6.783432 10.855018 14.514985 8.490537 9.718262 48 H 7.107695 9.837696 12.361181 6.141181 8.011451 6 7 8 9 10 6 N 0.000000 7 N 5.127507 0.000000 8 N 6.974580 2.255207 0.000000 9 N 7.611386 10.683653 12.751670 0.000000 10 C 3.200743 2.981467 4.423499 10.326545 0.000000 11 C 2.490471 4.472252 5.863574 10.043049 1.558557 12 C 3.542955 2.429482 3.603141 10.337768 1.548945 13 C 4.650408 3.361979 4.201704 11.773988 1.536019 14 C 3.033258 5.406524 6.925695 10.123529 2.553373 15 C 1.296797 4.929694 6.484665 8.868314 2.546306 16 C 5.508260 4.199753 4.379284 12.879336 2.574753 17 C 5.473652 3.651655 4.517684 12.162329 2.547829 18 C 1.379048 6.023124 7.795231 6.865112 4.408484 19 C 6.841121 5.095156 4.850960 14.178269 3.864487 20 C 6.813196 4.640982 4.975613 13.519016 3.842107 21 C 6.042134 2.199896 1.322903 12.284017 3.533343 22 C 2.313749 6.499836 7.978140 7.767718 4.790064 23 C 7.379492 5.254582 5.111342 14.444936 4.328791 24 C 2.457353 6.731568 8.659774 5.389628 5.511430 25 C 6.437509 1.321988 1.355175 11.788140 4.084865 26 C 3.735588 7.966073 9.809832 4.831766 6.814768 27 C 2.838814 6.452310 8.555155 4.833233 5.539409 28 C 4.872913 8.810308 10.734149 3.509116 7.906567 29 C 4.221540 7.463669 9.596503 3.510561 6.832794 30 C 5.068342 8.587446 10.637957 2.595271 7.915575 31 C 6.469702 9.717100 11.783307 1.159827 9.236662 32 H 3.327570 4.962342 5.977447 10.938610 2.141267 33 H 2.953620 2.718886 4.199688 9.349389 2.163696 34 H 3.978876 3.304609 3.917324 10.979117 2.197513 35 H 2.804709 5.331899 7.108642 9.339620 2.827952 36 H 4.066925 5.511166 6.830773 11.085375 2.770618 37 H 3.275115 6.411629 7.883365 10.192945 3.500308 38 H 3.765296 1.996138 4.086641 9.639110 1.934735 39 H 5.243142 3.552159 4.839670 11.457848 2.711171 40 H 7.577118 5.915342 5.373684 15.021288 4.726319 41 H 7.552838 5.227850 5.582043 13.926106 4.710897 42 H 6.366233 3.227668 2.152016 12.879468 3.923536 43 H 3.356131 7.347522 8.724722 7.732914 5.806321 44 H 7.160549 2.101074 2.149841 11.988114 4.924124 45 H 4.091041 8.424250 10.120875 5.633837 7.123528 46 H 2.468028 5.638101 7.807866 5.651741 4.735017 47 H 5.836212 9.791409 11.655528 3.490588 8.895299 48 H 4.853903 7.547503 9.735253 3.492850 7.144986 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909993 3.078114 0.000000 15 C 1.507330 2.897079 3.869495 2.494697 0.000000 16 C 3.169945 3.087171 1.393689 3.847573 4.491768 17 C 3.562863 3.641473 1.394819 3.623489 4.909772 18 C 3.672238 4.402773 5.887659 4.292495 2.217508 19 C 4.449367 4.387757 2.448824 4.869620 5.830852 20 C 4.740698 4.801024 2.438337 4.686305 6.165440 21 C 4.828561 2.528758 3.455050 6.032555 5.410086 22 C 3.915560 4.544750 6.179272 4.770780 2.436449 23 C 5.074580 5.075569 2.792874 5.197097 6.527615 24 C 4.939419 5.511973 7.017435 5.350470 3.585204 25 C 5.612334 3.474294 4.081735 6.530769 6.170852 26 C 6.159590 6.691752 8.323205 6.587712 4.722711 27 C 5.221370 5.696036 7.002984 5.436107 4.123585 28 C 7.352500 7.803605 9.419782 7.672027 5.972103 29 C 6.582596 6.965237 8.270771 6.703724 5.508377 30 C 7.535454 7.923747 9.398114 7.723673 6.301570 31 C 8.916110 9.246809 10.699515 9.037523 7.718825 32 H 1.093567 2.823437 2.632579 2.150535 2.110572 33 H 2.842562 1.091703 3.462093 4.180638 2.622263 34 H 2.744912 1.089057 2.864841 4.224336 3.064512 35 H 2.166401 4.186603 3.544985 1.090471 2.752860 36 H 2.171144 4.246145 2.707713 1.092585 3.447078 37 H 2.163945 4.705922 4.019984 1.092507 2.726524 38 H 3.223697 2.422519 2.716317 3.776984 3.753583 39 H 3.747118 3.882959 2.129605 3.621578 4.933987 40 H 5.163911 5.067190 3.424239 5.653262 6.474371 41 H 5.620680 5.709982 3.422457 5.386044 7.020785 42 H 4.985394 2.864713 3.750283 6.271234 5.563172 43 H 4.950675 5.415575 7.178690 5.814337 3.496194 44 H 6.468058 4.457379 4.879947 7.254392 7.021525 45 H 6.339456 6.911435 8.605117 6.862633 4.847039 46 H 4.575696 5.048192 6.140503 4.718282 3.721256 47 H 8.288945 8.730184 10.411781 8.629155 6.866648 48 H 7.048922 7.364349 8.505941 7.056871 6.141196 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627964 6.794395 0.000000 19 C 1.383786 2.782825 7.989659 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503147 4.153037 6.830200 4.224706 4.786077 22 C 6.652382 7.277873 1.367467 8.007321 8.547401 23 C 2.365087 2.384347 8.633150 1.386048 1.385025 24 C 7.896795 7.766725 1.475716 9.250551 9.139631 25 C 4.675776 4.180476 7.306989 5.288288 4.842671 26 C 9.120807 9.131345 2.510309 10.486270 10.498652 27 C 8.067672 7.524265 2.483250 9.374599 8.902697 28 C 10.308924 10.119095 3.780646 11.667210 11.499408 29 C 9.385736 8.689208 3.762905 10.674527 10.056104 30 C 10.429291 9.923379 4.269877 11.754469 11.300958 31 C 11.776646 11.142505 5.705296 13.086855 12.509683 32 H 2.753431 3.844322 4.310442 3.981216 4.814150 33 H 4.137565 4.473236 3.609980 5.461308 5.725486 34 H 2.924512 4.163911 4.685050 4.205069 5.162253 35 H 4.573160 3.832833 4.106380 5.595526 4.991240 36 H 3.389150 2.998901 5.355538 4.175117 3.850429 37 H 4.567139 4.625703 4.322659 5.534448 5.580567 38 H 3.998042 2.878849 4.908507 5.047146 4.192687 39 H 3.350037 1.083006 6.583925 3.865787 2.146103 40 H 2.151686 3.865191 8.644953 1.082420 3.409506 41 H 3.838781 2.163385 8.899946 3.399324 1.083099 42 H 3.403228 4.637633 7.079722 4.051984 5.151385 43 H 7.569212 8.314964 2.211930 8.913804 9.571533 44 H 5.560409 4.719853 8.034839 6.055915 5.273250 45 H 9.259942 9.533223 2.740589 10.625845 10.873238 46 H 7.289240 6.552384 2.671270 8.554095 7.922545 47 H 11.249147 11.154623 4.655520 12.615049 12.532640 48 H 9.710405 8.759420 4.630188 10.945416 10.094111 21 22 23 24 25 21 C 0.000000 22 C 6.879714 0.000000 23 C 4.794271 8.841027 0.000000 24 C 7.831668 2.538568 9.780702 0.000000 25 C 2.090241 7.712177 5.337705 8.008294 0.000000 26 C 8.956313 3.033328 11.088179 1.400292 9.210049 27 C 7.899083 3.763340 9.717084 1.400087 7.713746 28 C 9.984844 4.413438 12.185816 2.421515 10.026689 29 C 9.045045 4.946594 10.946910 2.421522 8.666592 30 C 10.025990 5.209404 12.123475 2.794359 9.781377 31 C 11.256973 6.620917 13.394929 4.229802 10.860529 32 H 4.832050 4.222209 4.842536 5.693605 5.970143 33 H 3.240696 3.837322 6.111862 4.603661 3.883706 34 H 2.645461 4.506824 5.150956 5.941769 4.135717 35 H 6.340959 4.877891 5.741596 4.913149 6.511715 36 H 6.021105 5.792351 4.342333 6.410445 6.494743 37 H 6.910498 4.659009 5.957933 5.393343 7.551699 38 H 3.707480 5.653488 5.091708 5.580993 3.188970 39 H 4.605858 7.257931 3.369882 7.385677 4.197518 40 H 4.711251 8.512573 2.161110 9.970305 6.014901 41 H 5.593957 9.417497 2.143793 9.809659 5.321475 42 H 1.080347 6.925060 4.875368 8.200738 3.149627 43 H 7.618089 1.079845 9.810920 2.943215 8.516114 44 H 3.134324 8.550977 5.900635 8.600371 1.080344 45 H 9.173166 2.746516 11.342640 2.161853 9.651681 46 H 7.210085 4.023732 8.801610 2.145956 6.906231 47 H 10.885099 5.077512 13.182004 3.404453 10.989001 48 H 9.312397 5.884863 11.087674 3.404658 8.695704 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805047 6.145930 8.074119 7.524359 8.389760 33 H 5.744728 4.810695 6.817046 6.047993 6.948000 34 H 7.008019 6.345501 8.214005 7.654696 8.499809 35 H 6.208017 4.753256 7.158080 5.933560 7.041447 36 H 7.668593 6.415682 8.736036 7.653717 8.731086 37 H 6.494412 5.650597 7.607826 6.897226 7.785095 38 H 6.940083 5.166856 7.779489 6.241407 7.477354 39 H 8.778627 6.965435 9.658687 8.037780 9.330831 40 H 11.148102 10.201858 12.377755 11.529005 12.553614 41 H 11.191362 9.445586 12.119492 10.520485 11.815855 42 H 9.257183 8.434495 10.368228 9.638383 10.542309 43 H 2.931361 4.299555 4.260162 5.300618 5.284876 44 H 9.805600 8.155484 10.514833 8.989001 10.142700 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261749 3.316126 0.000000 34 H 9.863764 2.595879 1.778730 0.000000 35 H 8.290717 3.058536 4.274439 4.726637 0.000000 36 H 10.018354 2.494293 4.741462 4.533670 1.776111 37 H 9.103981 2.475913 4.896140 4.856740 1.774528 38 H 8.643481 4.034869 2.566637 3.477956 3.475484 39 H 10.481069 4.297680 4.508464 4.620044 3.511443 40 H 13.912672 4.513628 6.141316 4.679871 6.473341 41 H 12.961106 5.788880 6.573286 6.162818 5.545007 42 H 11.821731 4.754472 3.634861 2.541871 6.739247 43 H 6.625174 5.158061 4.668444 5.281203 5.936030 44 H 11.126448 6.907395 4.773586 5.187332 7.119400 45 H 4.584070 6.830944 6.002425 7.062396 6.641859 46 H 4.598855 5.583468 4.264783 5.810359 3.948675 47 H 2.674809 8.949364 7.732855 9.072810 8.159138 48 H 2.675666 8.055522 6.498046 8.157929 6.177744 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975363 4.812361 0.000000 39 H 3.135350 4.678217 2.401711 0.000000 40 H 4.986891 6.192087 6.023743 4.948128 0.000000 41 H 4.510854 6.278304 4.741083 2.495395 4.297308 42 H 6.247486 7.042239 4.523981 5.261213 4.306526 43 H 6.831426 5.626114 6.641822 8.315987 9.351578 44 H 7.182069 8.308156 3.713299 4.573608 6.813153 45 H 7.950698 6.658869 7.493775 9.290995 11.199995 46 H 5.620701 5.092347 4.207796 5.937774 9.433585 47 H 9.705385 8.495298 8.826150 10.719883 13.288430 48 H 7.922193 7.343350 6.295829 8.002689 11.857127 41 42 43 44 45 41 H 0.000000 42 H 6.049629 0.000000 43 H 10.460687 7.595437 0.000000 44 H 5.553266 4.165320 9.357856 0.000000 45 H 11.635337 9.351938 2.297309 10.328833 0.000000 46 H 8.421688 7.814566 4.764757 7.318306 4.294074 47 H 13.172892 11.221976 4.718015 11.487160 2.455935 48 H 10.455790 9.999505 6.316582 8.894858 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833371 0.0627953 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6011178491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5589789745 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1373 392. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1329 231. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 2 cycles NFock= 2 Conv=0.58D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000403 -0.000002850 -0.000001863 2 9 0.000000281 -0.000001932 -0.000000408 3 9 -0.000000203 0.000001544 0.000000165 4 8 -0.000000185 0.000001373 0.000000484 5 7 0.000000118 -0.000000775 0.000002624 6 7 0.000000030 -0.000000323 -0.000001285 7 7 0.000000114 0.000000579 0.000003375 8 7 0.000000120 -0.000000741 0.000004489 9 7 -0.000000329 0.000001629 -0.000000144 10 6 -0.000000020 0.000000134 0.000000073 11 6 0.000000040 -0.000000328 -0.000001469 12 6 0.000000176 -0.000001099 0.000001189 13 6 -0.000000054 0.000000515 0.000000109 14 6 -0.000000160 0.000000947 -0.000002537 15 6 0.000000134 -0.000000971 -0.000001493 16 6 0.000000055 -0.000000524 -0.000000126 17 6 -0.000000297 0.000001944 0.000000349 18 6 0.000000168 -0.000001227 -0.000001404 19 6 0.000000029 -0.000000234 -0.000000144 20 6 -0.000000340 0.000002307 0.000000403 21 6 0.000000157 -0.000001391 0.000003302 22 6 0.000000352 -0.000002593 -0.000001676 23 6 -0.000000182 0.000001217 0.000000132 24 6 0.000000100 -0.000000601 -0.000001129 25 6 -0.000000063 0.000000430 0.000004463 26 6 0.000000132 -0.000001367 -0.000001496 27 6 -0.000000135 0.000000751 -0.000000495 28 6 0.000000084 -0.000000871 -0.000001085 29 6 -0.000000338 0.000001378 -0.000000376 30 6 -0.000000201 0.000000534 -0.000000586 31 6 0.000000143 0.000001318 -0.000000515 32 1 0.000000143 -0.000001154 -0.000001815 33 1 0.000000186 -0.000001205 0.000001304 34 1 0.000000309 -0.000002116 0.000000838 35 1 -0.000000280 0.000001776 -0.000002224 36 1 -0.000000231 0.000001413 -0.000002545 37 1 -0.000000119 0.000000579 -0.000003638 38 1 -0.000000183 0.000001460 0.000001534 39 1 -0.000000396 0.000002761 0.000000554 40 1 0.000000150 -0.000001055 -0.000000327 41 1 -0.000000485 0.000003402 0.000000605 42 1 0.000000363 -0.000002395 0.000002926 43 1 0.000000493 -0.000003529 -0.000001795 44 1 -0.000000126 0.000001296 0.000005283 45 1 0.000000345 -0.000002432 -0.000001978 46 1 -0.000000191 0.000001382 -0.000000284 47 1 0.000000222 -0.000001401 -0.000001513 48 1 -0.000000330 0.000002445 0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005283 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000059 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= -6.37D-12 DEPred=-4.79D-12 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-7.73244521D-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: 0.79676 0.20324 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 -0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 -0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 -0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 0.00000 2.06454 R29 2.61498 -0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 0.00000 -0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -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 0.000081 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.613038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758887 -1.708878 2.595368 2 9 0 -3.549898 -0.981886 1.771360 3 9 0 -6.992975 -0.952894 -1.393277 4 8 0 -0.814894 0.231202 -1.270360 5 7 0 -2.111730 2.017694 0.699439 6 7 0 1.553706 -1.055944 0.250854 7 7 0 -1.843989 2.724649 -0.423012 8 7 0 -3.651473 3.571095 0.626982 9 7 0 8.626130 1.001713 -1.667496 10 6 0 -1.512632 -0.224613 -0.138022 11 6 0 -0.879755 -1.584674 0.284828 12 6 0 -1.359982 0.815569 0.999497 13 6 0 -2.998399 -0.432617 -0.467548 14 6 0 -0.817422 -2.562688 -0.892872 15 6 0 0.487349 -1.413736 0.896260 16 6 0 -3.943221 -0.796323 0.490261 17 6 0 -3.470653 -0.255236 -1.767944 18 6 0 2.655985 -0.987362 1.076717 19 6 0 -5.286856 -0.977091 0.213077 20 6 0 -4.810288 -0.426542 -2.099267 21 6 0 -3.195500 2.528517 1.301661 22 6 0 2.413460 -1.305269 2.384418 23 6 0 -5.696580 -0.784502 -1.096947 24 6 0 3.950458 -0.574592 0.500784 25 6 0 -2.794216 3.643731 -0.420076 26 6 0 5.148903 -0.723947 1.209473 27 6 0 3.985169 -0.018205 -0.783533 28 6 0 6.353259 -0.318245 0.657512 29 6 0 5.184387 0.388973 -1.346573 30 6 0 6.374173 0.241652 -0.625178 31 6 0 7.619622 0.661808 -1.202089 32 1 0 -1.533291 -2.001976 1.055956 33 1 0 -0.304798 1.077918 1.097344 34 1 0 -1.724117 0.427690 1.949761 35 1 0 -0.155896 -2.177022 -1.669256 36 1 0 -1.812400 -2.713204 -1.318438 37 1 0 -0.436369 -3.529170 -0.554815 38 1 0 -1.006729 1.179338 -1.369357 39 1 0 -2.756417 0.018068 -2.534803 40 1 0 -5.984386 -1.255970 0.992378 41 1 0 -5.164702 -0.286445 -3.113106 42 1 0 -3.603720 2.118375 2.213959 43 1 0 3.097935 -1.312032 3.219590 44 1 0 -2.863446 4.390515 -1.197677 45 1 0 5.150327 -1.171901 2.196999 46 1 0 3.058057 0.092275 -1.333347 47 1 0 7.277070 -0.438535 1.211728 48 1 0 5.203458 0.821533 -2.340434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446699 0.000000 3 F 8.750552 4.676596 0.000000 4 O 4.602667 4.266602 6.291731 0.000000 5 N 5.071718 3.494971 6.085262 2.958622 0.000000 6 N 2.560235 5.325805 8.703996 3.095336 4.804571 7 N 5.961689 4.632904 6.401390 2.827422 1.353280 8 N 7.155692 4.695695 5.976082 4.775037 2.188404 9 N 9.349483 12.806875 15.743321 9.480735 11.042475 10 C 3.851527 2.893035 5.669235 1.405986 2.467428 11 C 2.835342 3.114930 6.370765 2.391699 3.829715 12 C 3.661863 2.936384 6.370513 2.406420 1.449229 13 C 5.012732 2.370349 4.133316 2.419268 2.855182 14 C 3.921933 4.130797 6.401508 2.819277 5.019023 15 C 1.745798 4.153511 7.836428 3.015941 4.309137 16 C 5.232022 1.352905 3.587928 3.733902 3.364046 17 C 6.248246 3.613997 3.610243 2.745409 3.619512 18 C 2.534929 6.244641 9.960145 4.363562 5.648346 19 C 6.539253 2.333515 2.343459 4.864052 4.391664 20 C 7.395924 4.108375 2.353634 4.133145 4.592305 21 C 5.938549 3.559374 5.814098 4.190493 1.340958 22 C 1.716103 6.003503 10.142789 5.112770 5.861619 23 C 7.494045 3.588090 1.340451 4.989247 4.891876 24 C 3.982462 7.618109 11.112574 5.147313 6.596175 25 C 7.097032 5.173952 6.301243 4.035598 2.088803 26 C 4.707763 8.720744 12.419820 6.529070 7.777758 27 C 4.968324 8.014574 11.034721 4.831129 6.596686 28 C 6.081624 9.987672 13.517784 7.443185 8.781481 29 C 6.286885 9.374886 12.251161 6.001839 7.750627 30 C 6.760763 10.282394 13.442380 7.217967 8.770375 31 C 8.192101 11.674815 14.702782 8.445776 10.007669 32 H 2.776648 2.370461 6.075151 3.303774 4.076695 33 H 3.337923 3.902277 7.420183 2.565765 2.075213 34 H 3.338718 2.313483 6.390835 3.351787 2.059529 35 H 4.386685 4.978497 6.951281 2.528426 5.199197 36 H 4.789370 3.945023 5.471988 3.109157 5.151973 37 H 3.829589 4.646914 7.094315 3.846516 5.928549 38 H 5.213275 4.582870 6.354693 0.972400 2.490740 39 H 6.454328 4.491387 4.493804 2.326747 3.856741 40 H 6.945965 2.570733 2.607769 5.835694 5.079386 41 H 8.348586 5.191265 2.597027 4.752315 5.400480 42 H 5.815984 3.132157 5.825109 4.845560 2.128366 43 H 2.453220 6.811758 11.101081 6.152354 6.676739 44 H 8.044320 6.176495 6.755982 4.636997 3.129602 45 H 4.442048 8.712703 12.664827 7.040962 8.071783 46 H 4.895419 7.379572 10.105405 3.875954 5.879299 47 H 6.783432 10.855029 14.514986 8.490535 9.718285 48 H 7.107695 9.837703 12.361176 6.141181 8.011467 6 7 8 9 10 6 N 0.000000 7 N 5.127506 0.000000 8 N 6.974586 2.255207 0.000000 9 N 7.611386 10.683663 12.751702 0.000000 10 C 3.200745 2.981470 4.423491 10.326552 0.000000 11 C 2.490471 4.472253 5.863569 10.043049 1.558557 12 C 3.542966 2.429482 3.603141 10.337792 1.548945 13 C 4.650408 3.361990 4.201691 11.773991 1.536020 14 C 3.033255 5.406528 6.925684 10.123521 2.553372 15 C 1.296797 4.929690 6.484667 8.868315 2.546306 16 C 5.508260 4.199772 4.379286 12.879342 2.574753 17 C 5.473652 3.651657 4.517652 12.162326 2.547829 18 C 1.379048 6.023121 7.795244 6.865112 4.408486 19 C 6.841121 5.095176 4.850957 14.178273 3.864487 20 C 6.813196 4.640987 4.975579 13.519011 3.842108 21 C 6.042145 2.199896 1.322903 12.284053 3.533335 22 C 2.313749 6.499829 7.978152 7.767719 4.790065 23 C 7.379492 5.254597 5.111322 14.444934 4.328791 24 C 2.457353 6.731568 8.659792 5.389628 5.511434 25 C 6.437509 1.321988 1.355175 11.788156 4.084862 26 C 3.735587 7.966076 9.809857 4.831766 6.814773 27 C 2.838815 6.452310 8.555170 4.833234 5.539414 28 C 4.872913 8.810313 10.734177 3.509116 7.906572 29 C 4.221540 7.463673 9.596522 3.510561 6.832799 30 C 5.068342 8.587452 10.637983 2.595271 7.915581 31 C 6.469702 9.717109 11.783337 1.159827 9.236668 32 H 3.327569 4.962344 5.977443 10.938610 2.141268 33 H 2.953634 2.718881 4.199691 9.349418 2.163696 34 H 3.978892 3.304609 3.917325 10.979148 2.197513 35 H 2.804706 5.331901 7.108630 9.339612 2.827952 36 H 4.066923 5.511173 6.830758 11.085368 2.770619 37 H 3.275110 6.411632 7.883356 10.192931 3.500308 38 H 3.765289 1.996136 4.086630 9.639109 1.934736 39 H 5.243143 3.552150 4.839630 11.457842 2.711172 40 H 7.577117 5.915366 5.373691 15.021294 4.726319 41 H 7.552838 5.227851 5.582000 13.926097 4.710898 42 H 6.366249 3.227668 2.152016 12.879514 3.923526 43 H 3.356131 7.347514 8.724738 7.732915 5.806321 44 H 7.160545 2.101074 2.149842 11.988123 4.924122 45 H 4.091040 8.424252 10.120902 5.633837 7.123532 46 H 2.468029 5.638099 7.807873 5.651741 4.735020 47 H 5.836212 9.791416 11.655561 3.490588 8.895305 48 H 4.853904 7.547507 9.735269 3.492850 7.144991 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909994 3.078110 0.000000 15 C 1.507329 2.897083 3.869496 2.494696 0.000000 16 C 3.169941 3.087173 1.393689 3.847561 4.491769 17 C 3.562869 3.641468 1.394819 3.623496 4.909775 18 C 3.672238 4.402785 5.887661 4.292492 2.217508 19 C 4.449364 4.387759 2.448824 4.869608 5.830853 20 C 4.740703 4.801019 2.438337 4.686308 6.165443 21 C 4.828557 2.528758 3.455034 6.032545 5.410091 22 C 3.915560 4.544758 6.179275 4.770779 2.436449 23 C 5.074582 5.075567 2.792874 5.197093 6.527617 24 C 4.939419 5.511990 7.017437 5.350465 3.585204 25 C 5.612332 3.474293 4.081735 6.530765 6.170849 26 C 6.159589 6.691770 8.323208 6.587705 4.722711 27 C 5.221371 5.696052 7.002985 5.436104 4.123585 28 C 7.352499 7.803626 9.419785 7.672020 5.972102 29 C 6.582596 6.965256 8.270773 6.703720 5.508378 30 C 7.535453 7.923768 9.398116 7.723667 6.301570 31 C 8.916110 9.246832 10.699518 9.037516 7.718826 32 H 1.093566 2.823434 2.632582 2.150534 2.110572 33 H 2.842562 1.091703 3.462093 4.180641 2.622265 34 H 2.744914 1.089057 2.864839 4.224336 3.064522 35 H 2.166401 4.186606 3.544979 1.090471 2.752860 36 H 2.171145 4.246144 2.707708 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726524 38 H 3.223696 2.422516 2.716322 3.776987 3.753575 39 H 3.747127 3.882952 2.129605 3.621593 4.933991 40 H 5.163907 5.067193 3.424239 5.653247 6.474372 41 H 5.620687 5.709976 3.422457 5.386052 7.020788 42 H 4.985389 2.864713 3.750260 6.271220 5.563181 43 H 4.950675 5.415582 7.178694 5.814337 3.496194 44 H 6.468056 4.457378 4.879950 7.254389 7.021520 45 H 6.339454 6.911452 8.605120 6.862625 4.847038 46 H 4.575698 5.048206 6.140503 4.718282 3.721257 47 H 8.288943 8.730205 10.411785 8.629147 6.866648 48 H 7.048923 7.364368 8.505942 7.056868 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627967 6.794395 0.000000 19 C 1.383786 2.782825 7.989663 0.000000 20 C 2.755757 1.390590 8.133058 2.424285 0.000000 21 C 3.503144 4.153007 6.830218 4.224698 4.786045 22 C 6.652387 7.277875 1.367467 8.007327 8.547405 23 C 2.365087 2.384347 8.633152 1.386047 1.385025 24 C 7.896799 7.766724 1.475716 9.250554 9.139630 25 C 4.675789 4.180462 7.306990 5.288302 4.842659 26 C 9.120813 9.131344 2.510309 10.486275 10.498652 27 C 8.067675 7.524263 2.483249 9.374601 8.902693 28 C 10.308930 10.119094 3.780646 11.667214 11.499406 29 C 9.385740 8.689205 3.762905 10.674529 10.056099 30 C 10.429296 9.923377 4.269877 11.754472 11.300955 31 C 11.776652 11.142502 5.705297 13.086858 12.509680 32 H 2.753429 3.844331 4.310442 3.981216 4.814159 33 H 4.137566 4.473234 3.609992 5.461309 5.725484 34 H 2.924511 4.163905 4.685069 4.205067 5.162246 35 H 4.573148 3.832834 4.106377 5.595513 4.991238 36 H 3.389133 2.998911 5.355536 4.175101 3.850435 37 H 4.567128 4.625712 4.322654 5.534437 5.580574 38 H 3.998049 2.878853 4.908498 5.047154 4.192693 39 H 3.350037 1.083006 6.583924 3.865787 2.146102 40 H 2.151686 3.865191 8.644957 1.082420 3.409506 41 H 3.838781 2.163384 8.899946 3.399324 1.083099 42 H 3.403213 4.637595 7.079748 4.051961 5.151342 43 H 7.569219 8.314967 2.211930 8.913811 9.571537 44 H 5.560426 4.719842 8.034834 6.055934 5.273243 45 H 9.259948 9.533224 2.740589 10.625850 10.873238 46 H 7.289242 6.552381 2.671270 8.554095 7.922541 47 H 11.249154 11.154622 4.655520 12.615054 12.532639 48 H 9.710408 8.759416 4.630188 10.945417 10.094105 21 22 23 24 25 21 C 0.000000 22 C 6.879731 0.000000 23 C 4.794248 8.841032 0.000000 24 C 7.831692 2.538568 9.780702 0.000000 25 C 2.090242 7.712177 5.337707 8.008299 0.000000 26 C 8.956343 3.033329 11.088180 1.400292 9.210058 27 C 7.899103 3.763339 9.717083 1.400087 7.713749 28 C 9.984877 4.413439 12.185817 2.421515 10.026702 29 C 9.045070 4.946594 10.946908 2.421522 8.666599 30 C 10.026021 5.209404 12.123474 2.794359 9.781389 31 C 11.257007 6.620918 13.394928 4.229802 10.860544 32 H 4.832046 4.222210 4.842541 5.693605 5.970143 33 H 3.240700 3.837325 6.111860 4.603680 3.883704 34 H 2.645463 4.506841 5.150951 5.941793 4.135717 35 H 6.340949 4.877891 5.741588 4.913145 6.511709 36 H 6.021090 5.792350 4.342327 6.410442 6.494739 37 H 6.910491 4.659008 5.957930 5.393335 7.551696 38 H 3.707471 5.653477 5.091716 5.580986 3.188962 39 H 4.605823 7.257932 3.369882 7.385675 4.197491 40 H 4.711251 8.512580 2.161110 9.970309 6.014922 41 H 5.593919 9.417500 2.143793 9.809656 5.321456 42 H 1.080347 6.925088 4.875331 8.200771 3.149627 43 H 7.618109 1.079845 9.810927 2.943215 8.516114 44 H 3.134324 8.550971 5.900644 8.600369 1.080344 45 H 9.173197 2.746517 11.342643 2.161853 9.651692 46 H 7.210098 4.023731 8.801607 2.145956 6.906229 47 H 10.885137 5.077513 13.182005 3.404453 10.989016 48 H 9.312418 5.884863 11.087670 3.404658 8.695709 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720269 3.721136 2.454036 2.454727 1.435444 32 H 6.805046 6.145931 8.074118 7.524359 8.389760 33 H 5.744749 4.810717 6.817070 6.048018 6.948027 34 H 7.008046 6.345523 8.214033 7.654721 8.499837 35 H 6.208011 4.753253 7.158072 5.933555 7.041440 36 H 7.668586 6.415680 8.736029 7.653713 8.731080 37 H 6.494401 5.650591 7.607813 6.897218 7.785084 38 H 6.940077 5.166851 7.779485 6.241403 7.477351 39 H 8.778625 6.965431 9.658684 8.037775 9.330826 40 H 11.148108 10.201860 12.377761 11.529008 12.553619 41 H 11.191360 9.445580 12.119488 10.520478 11.815849 42 H 9.257224 8.434522 10.368273 9.638415 10.542350 43 H 2.931362 4.299555 4.260163 5.300617 5.284876 44 H 9.805603 8.155480 10.514838 8.989001 10.142704 45 H 1.084376 3.401791 2.132086 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261777 3.316121 0.000000 34 H 9.863794 2.595877 1.778730 0.000000 35 H 8.290710 3.058536 4.274445 4.726640 0.000000 36 H 10.018347 2.494292 4.741463 4.533666 1.776111 37 H 9.103969 2.475913 4.896142 4.856741 1.774528 38 H 8.643480 4.034869 2.566634 3.477954 3.475487 39 H 10.481064 4.297693 4.508460 4.620037 3.511452 40 H 13.912678 4.513625 6.141318 4.679870 6.473325 41 H 12.961099 5.788891 6.573282 6.162810 5.545008 42 H 11.821775 4.754465 3.634868 2.541874 6.739235 43 H 6.625175 5.158061 4.668445 5.281221 5.936029 44 H 11.126455 6.907396 4.773584 5.187333 7.119394 45 H 4.584070 6.830941 6.002442 7.062422 6.641852 46 H 4.598855 5.583469 4.264803 5.810378 3.948675 47 H 2.674810 8.949362 7.732880 9.072839 8.159129 48 H 2.675666 8.055523 6.498071 8.157952 6.177741 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975372 4.812363 0.000000 39 H 3.135372 4.678234 2.401711 0.000000 40 H 4.986870 6.192071 6.023752 4.948128 0.000000 41 H 4.510867 6.278316 4.741087 2.495395 4.297308 42 H 6.247464 7.042229 4.523971 5.261175 4.306511 43 H 6.831426 5.626112 6.641810 8.315987 9.351587 44 H 7.182069 8.308152 3.713292 4.573583 6.813179 45 H 7.950691 6.658857 7.493768 9.290994 11.200001 46 H 5.620702 5.092346 4.207789 5.937770 9.433586 47 H 9.705376 8.495283 8.826146 10.719880 13.288436 48 H 7.922191 7.343344 6.295827 8.002683 11.857129 41 42 43 44 45 41 H 0.000000 42 H 6.049582 0.000000 43 H 10.460690 7.595470 0.000000 44 H 5.553251 4.165320 9.357851 0.000000 45 H 11.635337 9.351981 2.297312 10.328837 0.000000 46 H 8.421682 7.814585 4.764756 7.318298 4.294074 47 H 13.172889 11.222025 4.718016 11.487168 2.455936 48 H 10.455781 9.999534 6.316581 8.894857 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833373 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6008625123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5587236211 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 -0.000002 -0.000002 Rot= 1.000000 0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1992 882. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000328 -0.000002790 -0.000001862 2 9 0.000000274 -0.000001879 -0.000000354 3 9 -0.000000166 0.000001551 0.000000181 4 8 -0.000000211 0.000001295 0.000000523 5 7 0.000000158 -0.000000769 0.000002479 6 7 -0.000000103 -0.000000377 -0.000001227 7 7 -0.000000136 0.000000395 0.000003321 8 7 0.000000182 -0.000000623 0.000004593 9 7 -0.000000229 0.000001707 -0.000000153 10 6 0.000000061 0.000000080 0.000000080 11 6 0.000000014 -0.000000285 -0.000001447 12 6 0.000000246 -0.000001094 0.000001269 13 6 -0.000000016 0.000000565 0.000000053 14 6 -0.000000146 0.000000931 -0.000002552 15 6 0.000000336 -0.000000978 -0.000001619 16 6 -0.000000015 -0.000000522 -0.000000113 17 6 -0.000000294 0.000001916 0.000000370 18 6 0.000000006 -0.000001193 -0.000001513 19 6 0.000000046 -0.000000179 -0.000000152 20 6 -0.000000373 0.000002262 0.000000438 21 6 0.000000230 -0.000001370 0.000003343 22 6 0.000000394 -0.000002708 -0.000001559 23 6 -0.000000176 0.000001234 0.000000089 24 6 0.000000139 -0.000000578 -0.000001104 25 6 -0.000000014 0.000000444 0.000004454 26 6 0.000000294 -0.000001423 -0.000001474 27 6 -0.000000131 0.000000845 -0.000000629 28 6 0.000000103 -0.000000739 -0.000001340 29 6 -0.000000077 0.000001359 -0.000000232 30 6 -0.000000074 0.000000589 -0.000000611 31 6 -0.000000321 0.000001115 -0.000000340 32 1 0.000000142 -0.000001131 -0.000001846 33 1 0.000000164 -0.000001210 0.000001330 34 1 0.000000289 -0.000002140 0.000000839 35 1 -0.000000273 0.000001783 -0.000002225 36 1 -0.000000229 0.000001414 -0.000002537 37 1 -0.000000118 0.000000585 -0.000003648 38 1 -0.000000230 0.000001499 0.000001508 39 1 -0.000000382 0.000002704 0.000000519 40 1 0.000000151 -0.000001025 -0.000000322 41 1 -0.000000470 0.000003379 0.000000602 42 1 0.000000361 -0.000002379 0.000002938 43 1 0.000000521 -0.000003514 -0.000001778 44 1 -0.000000142 0.000001304 0.000005283 45 1 0.000000315 -0.000002453 -0.000001970 46 1 -0.000000232 0.000001363 -0.000000273 47 1 0.000000170 -0.000001401 -0.000001521 48 1 -0.000000364 0.000002440 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005283 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000037 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 0.00D+00 DEPred=-1.61D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 5.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.29219750D-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= 1.63056408D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001181 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 -0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A23 1.87827 -0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 -0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 -0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 -0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18366 0.00000 0.00000 -0.00000 -0.00000 2.18366 A39 2.08228 0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13251 0.00000 0.00000 0.00000 0.00000 2.13251 A43 2.05890 0.00000 0.00000 0.00000 0.00000 2.05890 A44 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A45 2.00355 0.00000 0.00000 0.00000 0.00000 2.00355 A46 2.07296 0.00000 0.00000 0.00000 0.00000 2.07296 A47 2.20659 -0.00000 0.00000 -0.00000 -0.00000 2.20659 A48 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 A49 2.11199 -0.00000 0.00000 0.00000 0.00000 2.11199 A50 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A51 2.06676 0.00000 0.00000 0.00000 0.00000 2.06676 A52 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A53 2.09606 0.00000 0.00000 0.00000 0.00000 2.09606 A54 1.92810 0.00000 0.00000 0.00000 0.00000 1.92810 A55 2.14125 -0.00000 0.00000 -0.00000 -0.00000 2.14125 A56 2.21382 -0.00000 0.00000 0.00000 0.00000 2.21383 A57 1.92114 -0.00000 0.00000 -0.00000 -0.00000 1.92114 A58 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A59 2.25062 0.00000 0.00000 -0.00000 -0.00000 2.25062 A60 2.06846 -0.00000 0.00000 -0.00000 -0.00000 2.06846 A61 2.08445 -0.00000 0.00000 0.00000 0.00000 2.08445 A62 2.13027 0.00000 0.00000 -0.00000 -0.00000 2.13027 A63 2.12162 0.00000 0.00000 -0.00000 -0.00000 2.12162 A64 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A65 2.07764 -0.00000 0.00000 0.00000 0.00000 2.07764 A66 2.00330 -0.00000 0.00000 -0.00000 -0.00000 2.00330 A67 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A68 2.15632 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10725 -0.00000 0.00000 -0.00000 -0.00000 2.10725 A70 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A71 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A72 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A75 2.08884 0.00000 0.00000 -0.00000 -0.00000 2.08884 A76 2.09973 -0.00000 0.00000 0.00000 0.00000 2.09973 A77 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0.00001 -1.02959 D11 1.05562 0.00000 0.00000 0.00001 0.00001 1.05563 D12 3.11982 0.00000 0.00000 0.00001 0.00001 3.11983 D13 1.97009 0.00000 0.00000 0.00001 0.00001 1.97010 D14 -2.22788 0.00000 0.00000 0.00001 0.00001 -2.22787 D15 -0.16368 0.00000 0.00000 0.00001 0.00001 -0.16367 D16 -0.01670 -0.00000 0.00000 -0.00000 -0.00000 -0.01670 D17 3.13073 -0.00000 0.00000 -0.00000 -0.00000 3.13073 D18 -3.02822 -0.00000 0.00000 -0.00000 -0.00000 -3.02822 D19 0.11921 -0.00000 0.00000 -0.00000 -0.00000 0.11920 D20 -0.00615 -0.00000 0.00000 0.00000 0.00000 -0.00615 D21 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D22 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D23 -3.12652 0.00000 0.00000 0.00000 0.00000 -3.12652 D24 -0.00118 -0.00000 0.00000 0.00000 0.00000 -0.00118 D25 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D26 0.01477 0.00000 0.00000 0.00000 0.00000 0.01477 D27 -3.13296 -0.00000 0.00000 0.00000 0.00000 -3.13295 D28 -0.00840 -0.00000 0.00000 -0.00000 -0.00000 -0.00840 D29 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13876 D30 -0.91473 0.00000 0.00000 0.00000 0.00000 -0.91472 D31 1.25522 0.00000 0.00000 0.00000 0.00000 1.25522 D32 -2.98206 0.00000 0.00000 0.00000 0.00000 -2.98205 D33 -2.98532 0.00000 0.00000 0.00000 0.00000 -2.98531 D34 -0.81537 0.00000 0.00000 0.00000 0.00000 -0.81537 D35 1.23054 0.00000 0.00000 0.00000 0.00000 1.23054 D36 1.18117 0.00000 0.00000 0.00000 0.00000 1.18117 D37 -2.93208 0.00000 0.00000 0.00000 0.00000 -2.93207 D38 -0.88616 0.00000 0.00000 0.00000 0.00000 -0.88616 D39 1.23296 0.00000 0.00000 0.00000 0.00000 1.23296 D40 -0.85107 0.00000 0.00000 0.00000 0.00000 -0.85107 D41 -2.95795 0.00000 0.00000 0.00000 0.00000 -2.95795 D42 -2.99575 -0.00000 0.00000 0.00000 0.00000 -2.99575 D43 1.20340 -0.00000 0.00000 0.00000 0.00000 1.20341 D44 -0.90348 -0.00000 0.00000 0.00000 0.00000 -0.90348 D45 -0.88603 0.00000 0.00000 0.00000 0.00000 -0.88602 D46 -2.97005 0.00000 0.00000 0.00000 0.00000 -2.97005 D47 1.20625 0.00000 0.00000 0.00000 0.00000 1.20625 D48 -3.06602 0.00000 0.00000 0.00001 0.00001 -3.06601 D49 0.07038 0.00000 0.00000 0.00001 0.00001 0.07039 D50 1.15479 0.00000 0.00000 0.00001 0.00001 1.15480 D51 -1.99199 0.00000 0.00000 0.00001 0.00001 -1.99198 D52 -0.96380 0.00000 0.00000 0.00001 0.00001 -0.96379 D53 2.17260 0.00000 0.00000 0.00001 0.00001 2.17261 D54 1.11837 -0.00000 0.00000 -0.00000 -0.00000 1.11837 D55 -0.98361 -0.00000 0.00000 -0.00000 -0.00000 -0.98361 D56 -3.07212 -0.00000 0.00000 -0.00000 -0.00000 -3.07212 D57 -1.07085 0.00000 0.00000 -0.00000 -0.00000 -1.07085 D58 3.11035 0.00000 0.00000 -0.00000 -0.00000 3.11035 D59 1.02184 0.00000 0.00000 -0.00000 -0.00000 1.02184 D60 -3.12354 -0.00000 0.00000 -0.00000 -0.00000 -3.12354 D61 1.05766 0.00000 0.00000 -0.00000 -0.00000 1.05766 D62 -1.03085 -0.00000 0.00000 -0.00000 -0.00000 -1.03085 D63 1.93033 0.00000 0.00000 0.00000 0.00000 1.93033 D64 -1.21997 0.00000 0.00000 0.00000 0.00000 -1.21997 D65 -2.17244 -0.00000 0.00000 0.00000 0.00000 -2.17244 D66 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-0.00000 -0.00000 -0.00711 D85 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D86 -3.12311 0.00000 0.00000 0.00000 0.00000 -3.12311 D87 3.13051 -0.00000 0.00000 -0.00000 -0.00000 3.13050 D88 0.00399 -0.00000 0.00000 -0.00000 -0.00000 0.00399 D89 -2.92816 -0.00000 0.00000 0.00001 0.00001 -2.92816 D90 0.21513 0.00000 0.00000 0.00001 0.00001 0.21514 D91 0.22845 0.00000 0.00000 0.00001 0.00001 0.22845 D92 -2.91145 0.00000 0.00000 0.00001 0.00001 -2.91144 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 D95 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D96 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D97 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13912 -0.00000 0.00000 -0.00000 -0.00000 3.13912 D101 -3.13027 0.00000 0.00000 0.00000 0.00000 -3.13027 D102 0.02489 0.00000 0.00000 0.00000 0.00000 0.02489 D103 0.00963 0.00000 0.00000 0.00000 0.00000 0.00963 D104 -3.11839 -0.00000 0.00000 0.00000 0.00000 -3.11839 D105 3.13232 -0.00000 0.00000 -0.00000 -0.00000 3.13232 D106 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D107 -0.00762 -0.00000 0.00000 -0.00000 -0.00000 -0.00762 D108 3.13607 -0.00000 0.00000 -0.00000 -0.00000 3.13607 D109 -0.00514 -0.00000 0.00000 -0.00000 -0.00000 -0.00514 D110 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D111 3.12309 0.00000 0.00000 -0.00000 -0.00000 3.12309 D112 -0.01174 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D113 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D114 -3.13860 0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D116 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 -0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13338 0.00000 0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.237409D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708884 2.595364 2 9 0 -3.549899 -0.981859 1.771364 3 9 0 -6.992976 -0.952891 -1.393273 4 8 0 -0.814894 0.231196 -1.270368 5 7 0 -2.111724 2.017693 0.699435 6 7 0 1.553705 -1.055949 0.250852 7 7 0 -1.843996 2.724643 -0.423021 8 7 0 -3.651462 3.571099 0.626995 9 7 0 8.626127 1.001729 -1.667485 10 6 0 -1.512630 -0.224615 -0.138027 11 6 0 -0.879757 -1.584677 0.284825 12 6 0 -1.359974 0.815568 0.999490 13 6 0 -2.998398 -0.432617 -0.467549 14 6 0 -0.817425 -2.562692 -0.892875 15 6 0 0.487347 -1.413742 0.896256 16 6 0 -3.943222 -0.796308 0.490264 17 6 0 -3.470652 -0.255251 -1.767948 18 6 0 2.655983 -0.987367 1.076716 19 6 0 -5.286858 -0.977074 0.213082 20 6 0 -4.810287 -0.426556 -2.099269 21 6 0 -3.195484 2.528522 1.301670 22 6 0 2.413457 -1.305275 2.384417 23 6 0 -5.696581 -0.784500 -1.096945 24 6 0 3.950455 -0.574593 0.500785 25 6 0 -2.794219 3.643729 -0.420076 26 6 0 5.148901 -0.723955 1.209471 27 6 0 3.985166 -0.018195 -0.783528 28 6 0 6.353257 -0.318249 0.657513 29 6 0 5.184383 0.388987 -1.346566 30 6 0 6.374170 0.241659 -0.625173 31 6 0 7.619618 0.661820 -1.202081 32 1 0 -1.533295 -2.001976 1.055952 33 1 0 -0.304789 1.077917 1.097330 34 1 0 -1.724104 0.427690 1.949756 35 1 0 -0.155897 -2.177028 -1.669259 36 1 0 -1.812403 -2.713207 -1.318441 37 1 0 -0.436373 -3.529175 -0.554817 38 1 0 -1.006736 1.179330 -1.369371 39 1 0 -2.756414 0.018040 -2.534811 40 1 0 -5.984389 -1.255941 0.992386 41 1 0 -5.164700 -0.286471 -3.113109 42 1 0 -3.603694 2.118383 2.213975 43 1 0 3.097932 -1.312038 3.219589 44 1 0 -2.863457 4.390511 -1.197678 45 1 0 5.150326 -1.171918 2.196993 46 1 0 3.058053 0.092289 -1.333340 47 1 0 7.277069 -0.438543 1.211726 48 1 0 5.203454 0.821555 -2.340423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446701 0.000000 3 F 8.750548 4.676596 0.000000 4 O 4.602670 4.266601 6.291730 0.000000 5 N 5.071717 3.494952 6.085263 2.958625 0.000000 6 N 2.560235 5.325807 8.703995 3.095337 4.804567 7 N 5.961695 4.632882 6.401379 2.827424 1.353280 8 N 7.155687 4.695671 5.976093 4.775045 2.188404 9 N 9.349482 12.806870 15.743320 9.480733 11.042460 10 C 3.851527 2.893036 5.669234 1.405986 2.467428 11 C 2.835342 3.114940 6.370763 2.391699 3.829715 12 C 3.661862 2.936376 6.370516 2.406420 1.449229 13 C 5.012731 2.370349 4.133316 2.419268 2.855181 14 C 3.921932 4.130814 6.401507 2.819277 5.019023 15 C 1.745798 4.153516 7.836426 3.015943 4.309136 16 C 5.232021 1.352905 3.587928 3.733902 3.364036 17 C 6.248242 3.613997 3.610243 2.745408 3.619522 18 C 2.534929 6.244641 9.960143 4.363563 5.648341 19 C 6.539251 2.333515 2.343459 4.864051 4.391656 20 C 7.395919 4.108375 2.353634 4.133144 4.592313 21 C 5.938542 3.559353 5.814112 4.190500 1.340958 22 C 1.716103 6.003503 10.142786 5.112773 5.861616 23 C 7.494041 3.588090 1.340451 4.989246 4.891877 24 C 3.982462 7.618107 11.112572 5.147313 6.596168 25 C 7.097034 5.173927 6.301237 4.035604 2.088803 26 C 4.707764 8.720743 12.419818 6.529071 7.777754 27 C 4.968323 8.014569 11.034720 4.831126 6.596672 28 C 6.081624 9.987670 13.517782 7.443185 8.781474 29 C 6.286885 9.374881 12.251159 6.001836 7.750612 30 C 6.760763 10.282389 13.442378 7.217966 8.770363 31 C 8.192100 11.674809 14.702781 8.445774 10.007656 32 H 2.776648 2.370474 6.075147 3.303774 4.076693 33 H 3.337929 3.902273 7.420184 2.565763 2.075214 34 H 3.338711 2.313478 6.390842 3.351786 2.059529 35 H 4.386684 4.978510 6.951283 2.528425 5.199198 36 H 4.789369 3.945042 5.471988 3.109155 5.151974 37 H 3.829587 4.646932 7.094314 3.846515 5.928549 38 H 5.213283 4.582863 6.354684 0.972400 2.490745 39 H 6.454323 4.491387 4.493804 2.326747 3.856758 40 H 6.945965 2.570733 2.607768 5.835693 5.079374 41 H 8.348580 5.191265 2.597027 4.752314 5.400494 42 H 5.815971 3.132139 5.825135 4.845567 2.128366 43 H 2.453220 6.811757 11.101077 6.152357 6.676736 44 H 8.044324 6.176469 6.755970 4.637003 3.129602 45 H 4.442049 8.712703 12.664824 7.040964 8.071782 46 H 4.895418 7.379567 10.105404 3.875949 5.879281 47 H 6.783432 10.855027 14.514984 8.490536 9.718280 48 H 7.107694 9.837697 12.361175 6.141177 8.011449 6 7 8 9 10 6 N 0.000000 7 N 5.127509 0.000000 8 N 6.974584 2.255207 0.000000 9 N 7.611387 10.683660 12.751686 0.000000 10 C 3.200743 2.981468 4.423495 10.326547 0.000000 11 C 2.490471 4.472253 5.863571 10.043049 1.558557 12 C 3.542959 2.429482 3.603141 10.337777 1.548945 13 C 4.650407 3.361981 4.201697 11.773987 1.536019 14 C 3.033256 5.406527 6.925689 10.123526 2.553373 15 C 1.296797 4.929694 6.484666 8.868314 2.546306 16 C 5.508261 4.199754 4.379276 12.879338 2.574754 17 C 5.473649 3.651658 4.517676 12.162325 2.547829 18 C 1.379048 6.023125 7.795238 6.865112 4.408484 19 C 6.841121 5.095158 4.850951 14.178270 3.864487 20 C 6.813193 4.640986 4.975604 13.519011 3.842108 21 C 6.042139 2.199896 1.322903 12.284033 3.533339 22 C 2.313750 6.499835 7.978146 7.767718 4.790064 23 C 7.379490 5.254586 5.111333 14.444933 4.328791 24 C 2.457353 6.731571 8.659783 5.389628 5.511431 25 C 6.437511 1.321988 1.355175 11.788150 4.084863 26 C 3.735587 7.966083 9.809851 4.831765 6.814770 27 C 2.838816 6.452306 8.555156 4.833234 5.539408 28 C 4.872913 8.810318 10.734168 3.509115 7.906569 29 C 4.221541 7.463668 9.596507 3.510561 6.832793 30 C 5.068342 8.587451 10.637970 2.595271 7.915576 31 C 6.469702 9.717106 11.783322 1.159827 9.236663 32 H 3.327570 4.962341 5.977442 10.938610 2.141267 33 H 2.953626 2.718885 4.199690 9.349399 2.163696 34 H 3.978881 3.304609 3.917324 10.979127 2.197513 35 H 2.804707 5.331901 7.108637 9.339617 2.827952 36 H 4.066923 5.511170 6.830766 11.085373 2.770619 37 H 3.275112 6.411631 7.883360 10.192940 3.500308 38 H 3.765295 1.996140 4.086639 9.639111 1.934735 39 H 5.243138 3.552163 4.839665 11.457842 2.711172 40 H 7.577119 5.915344 5.373675 15.021290 4.726319 41 H 7.552834 5.227854 5.582035 13.926098 4.710897 42 H 6.366238 3.227667 2.152016 12.879486 3.923531 43 H 3.356132 7.347520 8.724729 7.732913 5.806321 44 H 7.160550 2.101074 2.149842 11.988124 4.924123 45 H 4.091039 8.424263 10.120898 5.633837 7.123531 46 H 2.468031 5.638089 7.807857 5.651741 4.735013 47 H 5.836211 9.791423 11.655554 3.490587 8.895303 48 H 4.853905 7.547497 9.735250 3.492850 7.144985 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526252 2.528755 0.000000 14 C 1.532115 3.909993 3.078112 0.000000 15 C 1.507329 2.897081 3.869495 2.494696 0.000000 16 C 3.169945 3.087171 1.393689 3.847570 4.491770 17 C 3.562862 3.641473 1.394819 3.623487 4.909771 18 C 3.672237 4.402778 5.887659 4.292493 2.217508 19 C 4.449367 4.387758 2.448824 4.869615 5.830853 20 C 4.740698 4.801025 2.438337 4.686301 6.165439 21 C 4.828558 2.528758 3.455042 6.032549 5.410087 22 C 3.915560 4.544753 6.179274 4.770779 2.436449 23 C 5.074580 5.075570 2.792875 5.197093 6.527615 24 C 4.939419 5.511979 7.017435 5.350468 3.585204 25 C 5.612333 3.474294 4.081732 6.530767 6.170852 26 C 6.159589 6.691762 8.323207 6.587705 4.722710 27 C 5.221371 5.696037 7.002982 5.436111 4.123586 28 C 7.352498 7.803616 9.419783 7.672021 5.972102 29 C 6.582597 6.965240 8.270769 6.703726 5.508378 30 C 7.535453 7.923754 9.398113 7.723671 6.301569 31 C 8.916110 9.246817 10.699514 9.037521 7.718825 32 H 1.093567 2.823435 2.632579 2.150535 2.110573 33 H 2.842563 1.091703 3.462093 4.180640 2.622265 34 H 2.744912 1.089057 2.864842 4.224335 3.064515 35 H 2.166401 4.186604 3.544981 1.090471 2.752860 36 H 2.171144 4.246145 2.707710 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726523 38 H 3.223697 2.422520 2.716316 3.776985 3.753581 39 H 3.747117 3.882960 2.129605 3.621576 4.933985 40 H 5.163911 5.067190 3.424239 5.653258 6.474374 41 H 5.620679 5.709983 3.422457 5.386040 7.020783 42 H 4.985389 2.864712 3.750274 6.271226 5.563174 43 H 4.950675 5.415577 7.178692 5.814337 3.496194 44 H 6.468057 4.457379 4.879945 7.254391 7.021524 45 H 6.339453 6.911449 8.605118 6.862623 4.847037 46 H 4.575699 5.048187 6.140499 4.718291 3.721257 47 H 8.288943 8.730197 10.411783 8.629147 6.866647 48 H 7.048924 7.364349 8.505938 7.056876 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627966 6.794392 0.000000 19 C 1.383786 2.782825 7.989661 0.000000 20 C 2.755757 1.390590 8.133055 2.424285 0.000000 21 C 3.503139 4.153030 6.830208 4.224698 4.786069 22 C 6.652385 7.277872 1.367467 8.007325 8.547401 23 C 2.365087 2.384347 8.633150 1.386048 1.385025 24 C 7.896797 7.766721 1.475716 9.250552 9.139628 25 C 4.675773 4.180474 7.306992 5.288285 4.842669 26 C 9.120811 9.131342 2.510309 10.486273 10.498650 27 C 8.067672 7.524260 2.483250 9.374598 8.902692 28 C 10.308928 10.119092 3.780646 11.667212 11.499404 29 C 9.385736 8.689203 3.762905 10.674526 10.056098 30 C 10.429293 9.923375 4.269876 11.754469 11.300953 31 C 11.776648 11.142500 5.705296 13.086855 12.509678 32 H 2.753432 3.844323 4.310442 3.981217 4.814151 33 H 4.137565 4.473237 3.609985 5.461309 5.725487 34 H 2.924513 4.163912 4.685056 4.205070 5.162254 35 H 4.573156 3.832828 4.106378 5.595520 4.991233 36 H 3.389145 2.998899 5.355537 4.175111 3.850425 37 H 4.567137 4.625702 4.322656 5.534445 5.580565 38 H 3.998041 2.878849 4.908505 5.047145 4.192687 39 H 3.350037 1.083006 6.583921 3.865787 2.146102 40 H 2.151686 3.865191 8.644956 1.082420 3.409506 41 H 3.838781 2.163384 8.899942 3.399324 1.083099 42 H 3.403216 4.637623 7.079731 4.051971 5.151374 43 H 7.569217 8.314964 2.211930 8.913809 9.571534 44 H 5.560407 4.719852 8.034841 6.055913 5.273248 45 H 9.259947 9.533221 2.740589 10.625849 10.873235 46 H 7.289238 6.552378 2.671270 8.554092 7.922539 47 H 11.249152 11.154620 4.655520 12.615052 12.532637 48 H 9.710404 8.759415 4.630188 10.945414 10.094104 21 22 23 24 25 21 C 0.000000 22 C 6.879721 0.000000 23 C 4.794262 8.841029 0.000000 24 C 7.831678 2.538568 9.780701 0.000000 25 C 2.090241 7.712179 5.337702 8.008299 0.000000 26 C 8.956331 3.033329 11.088178 1.400292 9.210062 27 C 7.899085 3.763339 9.717081 1.400087 7.713743 28 C 9.984863 4.413439 12.185816 2.421515 10.026703 29 C 9.045050 4.946593 10.946906 2.421522 8.666592 30 C 10.026003 5.209403 12.123473 2.794359 9.781385 31 C 11.256988 6.620917 13.394926 4.229802 10.860539 32 H 4.832045 4.222210 4.842537 5.693606 5.970140 33 H 3.240698 3.837325 6.111862 4.603668 3.883706 34 H 2.645462 4.506830 5.150958 5.941777 4.135717 35 H 6.340954 4.877891 5.741589 4.913148 6.511713 36 H 6.021097 5.792350 4.342327 6.410444 6.494741 37 H 6.910493 4.659008 5.957930 5.393339 7.551698 38 H 3.707478 5.653486 5.091708 5.580992 3.188968 39 H 4.605853 7.257929 3.369882 7.385672 4.197517 40 H 4.711243 8.512579 2.161110 9.970308 6.014899 41 H 5.593949 9.417496 2.143793 9.809654 5.321473 42 H 1.080347 6.925070 4.875356 8.200750 3.149627 43 H 7.618097 1.079845 9.810923 2.943215 8.516116 44 H 3.134324 8.550977 5.900634 8.600375 1.080344 45 H 9.173189 2.746519 11.342641 2.161853 9.651699 46 H 7.210078 4.023730 8.801605 2.145956 6.906219 47 H 10.885124 5.077514 13.182004 3.404453 10.989020 48 H 9.312396 5.884862 11.087669 3.404658 8.695698 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805046 6.145932 8.074119 7.524360 8.389760 33 H 5.744742 4.810697 6.817059 6.047997 6.948010 34 H 7.008032 6.345504 8.214017 7.654700 8.499818 35 H 6.208011 4.753260 7.158074 5.933562 7.041445 36 H 7.668586 6.415686 8.736030 7.653719 8.731084 37 H 6.494402 5.650601 7.607816 6.897229 7.785091 38 H 6.940086 5.166852 7.779492 6.241403 7.477354 39 H 8.778623 6.965429 9.658682 8.037773 9.330825 40 H 11.148107 10.201858 12.377759 11.529005 12.553616 41 H 11.191357 9.445579 12.119486 10.520478 11.815848 42 H 9.257204 8.434499 10.368250 9.638390 10.542325 43 H 2.931363 4.299553 4.260163 5.300616 5.284874 44 H 9.805612 8.155479 10.514845 8.988999 10.142706 45 H 1.084376 3.401791 2.132087 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261759 3.316124 0.000000 34 H 9.863774 2.595876 1.778730 0.000000 35 H 8.290715 3.058536 4.274442 4.726638 0.000000 36 H 10.018351 2.494292 4.741463 4.533668 1.776111 37 H 9.103976 2.475914 4.896141 4.856739 1.774528 38 H 8.643482 4.034868 2.566637 3.477957 3.475485 39 H 10.481062 4.297681 4.508465 4.620045 3.511438 40 H 13.912674 4.513629 6.141316 4.679872 6.473335 41 H 12.961099 5.788881 6.573286 6.162819 5.544999 42 H 11.821748 4.754464 3.634864 2.541871 6.739240 43 H 6.625173 5.158062 4.668445 5.281208 5.936029 44 H 11.126456 6.907393 4.773586 5.187333 7.119399 45 H 4.584070 6.830941 6.002441 7.062412 6.641849 46 H 4.598855 5.583470 4.264777 5.810356 3.948686 47 H 2.674809 8.949362 7.732872 9.072825 8.159129 48 H 2.675666 8.055524 6.498047 8.157930 6.177751 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975366 4.812362 0.000000 39 H 3.135351 4.678216 2.401712 0.000000 40 H 4.986884 6.192084 6.023743 4.948128 0.000000 41 H 4.510851 6.278301 4.741082 2.495395 4.297308 42 H 6.247475 7.042232 4.523978 5.261206 4.306513 43 H 6.831426 5.626113 6.641819 8.315984 9.351585 44 H 7.182069 8.308155 3.713298 4.573607 6.813151 45 H 7.950688 6.658853 7.493779 9.290991 11.200001 46 H 5.620709 5.092358 4.207786 5.937767 9.433583 47 H 9.705377 8.495285 8.826154 10.719878 13.288435 48 H 7.922199 7.343357 6.295824 8.002682 11.857126 41 42 43 44 45 41 H 0.000000 42 H 6.049619 0.000000 43 H 10.460686 7.595448 0.000000 44 H 5.553265 4.165320 9.357856 0.000000 45 H 11.635333 9.351964 2.297315 10.328849 0.000000 46 H 8.421681 7.814561 4.764754 7.318292 4.294074 47 H 13.172886 11.222003 4.718017 11.487178 2.455936 48 H 10.455782 9.999507 6.316579 8.894851 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833372 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6011816473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5590427510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2365 2124. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2866 1257. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000424 -0.000002877 -0.000001907 2 9 0.000000252 -0.000001915 -0.000000444 3 9 -0.000000349 0.000001550 0.000000130 4 8 -0.000000179 0.000001448 0.000000447 5 7 0.000000017 -0.000000732 0.000002538 6 7 0.000000137 -0.000000313 -0.000001282 7 7 0.000000042 0.000000397 0.000003534 8 7 -0.000000013 -0.000000651 0.000004384 9 7 -0.000000267 0.000001652 -0.000000189 10 6 -0.000000133 0.000000168 0.000000207 11 6 0.000000036 -0.000000304 -0.000001524 12 6 0.000000097 -0.000000994 0.000001080 13 6 -0.000000211 0.000000450 0.000000106 14 6 -0.000000178 0.000000928 -0.000002549 15 6 -0.000000029 -0.000000982 -0.000001399 16 6 0.000000248 -0.000000490 -0.000000238 17 6 -0.000000184 0.000001957 0.000000480 18 6 0.000000294 -0.000001217 -0.000001233 19 6 -0.000000029 -0.000000230 -0.000000151 20 6 -0.000000314 0.000002309 0.000000333 21 6 0.000000527 -0.000001578 0.000003330 22 6 0.000000377 -0.000002544 -0.000001775 23 6 -0.000000089 0.000001178 0.000000252 24 6 0.000000069 -0.000000652 -0.000001163 25 6 0.000000027 0.000000485 0.000004481 26 6 0.000000109 -0.000001324 -0.000001525 27 6 -0.000000125 0.000000729 -0.000000477 28 6 0.000000052 -0.000000819 -0.000001240 29 6 -0.000000190 0.000001351 -0.000000263 30 6 -0.000000032 0.000000600 -0.000000696 31 6 -0.000000163 0.000001231 -0.000000345 32 1 0.000000184 -0.000001200 -0.000001796 33 1 0.000000186 -0.000001207 0.000001306 34 1 0.000000330 -0.000002094 0.000000785 35 1 -0.000000284 0.000001771 -0.000002214 36 1 -0.000000226 0.000001409 -0.000002549 37 1 -0.000000110 0.000000563 -0.000003645 38 1 -0.000000140 0.000001441 0.000001541 39 1 -0.000000419 0.000002778 0.000000578 40 1 0.000000160 -0.000001063 -0.000000318 41 1 -0.000000505 0.000003412 0.000000586 42 1 0.000000299 -0.000002369 0.000002961 43 1 0.000000466 -0.000003533 -0.000001851 44 1 -0.000000149 0.000001317 0.000005282 45 1 0.000000336 -0.000002447 -0.000001943 46 1 -0.000000195 0.000001384 -0.000000287 47 1 0.000000196 -0.000001406 -0.000001499 48 1 -0.000000349 0.000002437 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005282 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000059 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -3.64D-12 DEPred=-6.24D-12 R= 5.83D-01 Trust test= 5.83D-01 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-7.33709321D-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= 1.63056410D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53309 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 -0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 0.00000 0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 -0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 0.00000 0.00000 1.87570 A3 2.09721 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 -0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 0.00000 0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 0.00000 0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85630 -0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 -0.00000 0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 0.00000 0.00000 -0.00000 -0.00000 1.87471 A21 1.93250 -0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 0.00000 0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A25 1.94837 -0.00000 0.00000 -0.00000 -0.00000 1.94836 A26 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 -0.00000 0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 0.00000 0.00000 0.00000 0.00000 2.10632 A29 2.03128 0.00000 0.00000 0.00000 0.00000 2.03128 A30 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A31 1.92868 0.00000 0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18366 -0.00000 0.00000 0.00000 0.00000 2.18366 A39 2.08228 -0.00000 0.00000 0.00000 0.00000 2.08228 A40 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 A41 2.15878 0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13251 -0.00000 0.00000 -0.00000 -0.00000 2.13251 A43 2.05890 0.00000 0.00000 -0.00000 -0.00000 2.05890 A44 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A45 2.00355 -0.00000 0.00000 -0.00000 -0.00000 2.00355 A46 2.07296 -0.00000 0.00000 -0.00000 -0.00000 2.07296 A47 2.20659 0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 A49 2.11199 -0.00000 0.00000 -0.00000 -0.00000 2.11199 A50 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A51 2.06676 -0.00000 0.00000 -0.00000 -0.00000 2.06675 A52 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A53 2.09606 -0.00000 0.00000 -0.00000 -0.00000 2.09606 A54 1.92810 -0.00000 0.00000 -0.00000 -0.00000 1.92810 A55 2.14125 0.00000 0.00000 0.00000 0.00000 2.14125 A56 2.21383 -0.00000 0.00000 -0.00000 -0.00000 2.21382 A57 1.92114 0.00000 0.00000 0.00000 0.00000 1.92114 A58 2.11133 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 2.09460 A78 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A79 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A80 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A81 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A82 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A83 2.09412 0.00000 0.00000 -0.00000 -0.00000 2.09412 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D3 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D4 3.12241 0.00000 0.00000 0.00000 0.00000 3.12242 D5 -2.83878 0.00000 0.00000 0.00002 0.00002 -2.83876 D6 -0.75326 0.00000 0.00000 0.00003 0.00003 -0.75324 D7 1.36095 -0.00000 0.00000 0.00002 0.00002 1.36097 D8 3.03683 -0.00000 0.00000 0.00001 0.00001 3.03683 D9 0.01047 -0.00000 0.00000 -0.00000 -0.00000 0.01047 D10 -1.02959 -0.00000 0.00000 -0.00001 -0.00001 -1.02960 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-0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.643263D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758887 -1.708871 2.595366 2 9 0 -3.549898 -0.981926 1.771351 3 9 0 -6.992977 -0.952893 -1.393283 4 8 0 -0.814897 0.231211 -1.270353 5 7 0 -2.111740 2.017691 0.699446 6 7 0 1.553709 -1.055942 0.250853 7 7 0 -1.843987 2.724652 -0.422998 8 7 0 -3.651472 3.571102 0.626991 9 7 0 8.626136 1.001692 -1.667509 10 6 0 -1.512636 -0.224613 -0.138019 11 6 0 -0.879753 -1.584673 0.284826 12 6 0 -1.359995 0.815564 0.999505 13 6 0 -2.998402 -0.432620 -0.467548 14 6 0 -0.817417 -2.562682 -0.892880 15 6 0 0.487351 -1.413733 0.896258 16 6 0 -3.943222 -0.796344 0.490255 17 6 0 -3.470657 -0.255218 -1.767941 18 6 0 2.655987 -0.987357 1.076717 19 6 0 -5.286857 -0.977112 0.213069 20 6 0 -4.810292 -0.426522 -2.099266 21 6 0 -3.195509 2.528517 1.301666 22 6 0 2.413460 -1.305261 2.384419 23 6 0 -5.696582 -0.784503 -1.096951 24 6 0 3.950460 -0.574591 0.500782 25 6 0 -2.794207 3.643741 -0.420061 26 6 0 5.148900 -0.723907 1.209488 27 6 0 3.985178 -0.018247 -0.783554 28 6 0 6.353257 -0.318211 0.657525 29 6 0 5.184397 0.388925 -1.346595 30 6 0 6.374178 0.241642 -0.625185 31 6 0 7.619627 0.661792 -1.202098 32 1 0 -1.533286 -2.001982 1.055952 33 1 0 -0.304812 1.077914 1.097364 34 1 0 -1.724139 0.427680 1.949763 35 1 0 -0.155893 -2.177009 -1.669263 36 1 0 -1.812396 -2.713199 -1.318445 37 1 0 -0.436360 -3.529164 -0.554828 38 1 0 -1.006725 1.179349 -1.369341 39 1 0 -2.756422 0.018102 -2.534795 40 1 0 -5.984385 -1.256007 0.992367 41 1 0 -5.164707 -0.286408 -3.113101 42 1 0 -3.603739 2.118373 2.213959 43 1 0 3.097934 -1.312024 3.219591 44 1 0 -2.863428 4.390531 -1.197657 45 1 0 5.150321 -1.171824 2.197030 46 1 0 3.058071 0.092203 -1.333380 47 1 0 7.277064 -0.438470 1.211755 48 1 0 5.203473 0.821451 -2.340471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446693 0.000000 3 F 8.750556 4.676596 0.000000 4 O 4.602662 4.266603 6.291732 0.000000 5 N 5.071713 3.494993 6.085257 2.958619 0.000000 6 N 2.560235 5.325804 8.704001 3.095339 4.804578 7 N 5.961677 4.632928 6.401398 2.827417 1.353280 8 N 7.155689 4.695737 5.976094 4.775034 2.188404 9 N 9.349485 12.806885 15.743325 9.480742 11.042496 10 C 3.851523 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114921 6.370770 2.391699 3.829716 12 C 3.661858 2.936391 6.370507 2.406420 1.449229 13 C 5.012731 2.370349 4.133317 2.419269 2.855182 14 C 3.921937 4.130782 6.401513 2.819277 5.019022 15 C 1.745797 4.153507 7.836432 3.015939 4.309139 16 C 5.232019 1.352905 3.587929 3.733903 3.364056 17 C 6.248248 3.613997 3.610243 2.745409 3.619498 18 C 2.534929 6.244642 9.960150 4.363563 5.648351 19 C 6.539253 2.333515 2.343460 4.864053 4.391671 20 C 7.395927 4.108375 2.353634 4.133145 4.592292 21 C 5.938549 3.559411 5.814098 4.190491 1.340957 22 C 1.716104 6.003501 10.142793 5.112767 5.861619 23 C 7.494047 3.588089 1.340451 4.989247 4.891873 24 C 3.982463 7.618112 11.112579 5.147316 6.596186 25 C 7.097023 5.173988 6.301260 4.035595 2.088803 26 C 4.707763 8.720743 12.419825 6.529069 7.777751 27 C 4.968326 8.014586 11.034728 4.831141 6.596722 28 C 6.081624 9.987673 13.517789 7.443186 8.781479 29 C 6.286887 9.374899 12.251168 6.001851 7.750664 30 C 6.760765 10.282402 13.442386 7.217974 8.770394 31 C 8.192102 11.674823 14.702788 8.445783 10.007689 32 H 2.776647 2.370450 6.075160 3.303775 4.076699 33 H 3.337909 3.902279 7.420179 2.565770 2.075213 34 H 3.338723 2.313485 6.390821 3.351787 2.059529 35 H 4.386688 4.978485 6.951283 2.528426 5.199195 36 H 4.789372 3.945005 5.471993 3.109158 5.151971 37 H 3.829596 4.646897 7.094323 3.846516 5.928549 38 H 5.213262 4.582879 6.354702 0.972400 2.490734 39 H 6.454331 4.491387 4.493804 2.326747 3.856720 40 H 6.945963 2.570732 2.607770 5.835694 5.079397 41 H 8.348591 5.191265 2.597026 4.752315 5.400463 42 H 5.815993 3.132196 5.825101 4.845560 2.128367 43 H 2.453220 6.811757 11.101085 6.152351 6.676738 44 H 8.044308 6.176532 6.756006 4.636994 3.129602 45 H 4.442047 8.712696 12.664832 7.040957 8.071759 46 H 4.895423 7.379591 10.105413 3.875974 5.879356 47 H 6.783431 10.855026 14.514990 8.490533 9.718273 48 H 7.107698 9.837721 12.361183 6.141198 8.011519 6 7 8 9 10 6 N 0.000000 7 N 5.127504 0.000000 8 N 6.974591 2.255207 0.000000 9 N 7.611386 10.683673 12.751715 0.000000 10 C 3.200749 2.981471 4.423496 10.326560 0.000000 11 C 2.490471 4.472253 5.863576 10.043049 1.558558 12 C 3.542977 2.429481 3.603141 10.337815 1.548944 13 C 4.650413 3.361997 4.201703 11.773998 1.536020 14 C 3.033253 5.406526 6.925690 10.123513 2.553372 15 C 1.296796 4.929685 6.484669 8.868315 2.546307 16 C 5.508262 4.199789 4.379315 12.879349 2.574753 17 C 5.473659 3.651651 4.517645 12.162332 2.547829 18 C 1.379048 6.023115 7.795245 6.865113 4.408489 19 C 6.841124 5.095193 4.850987 14.178279 3.864487 20 C 6.813202 4.640985 4.975575 13.519016 3.842108 21 C 6.042154 2.199896 1.322903 12.284074 3.533338 22 C 2.313749 6.499818 7.978149 7.767721 4.790064 23 C 7.379496 5.254604 5.111335 14.444939 4.328791 24 C 2.457353 6.731567 8.659797 5.389629 5.511440 25 C 6.437508 1.321988 1.355174 11.788162 4.084866 26 C 3.735590 7.966055 9.809840 4.831767 6.814773 27 C 2.838812 6.452338 8.555203 4.833233 5.539428 28 C 4.872915 8.810298 10.734165 3.509117 7.906575 29 C 4.221538 7.463701 9.596556 3.510560 6.832813 30 C 5.068342 8.587459 10.637994 2.595271 7.915589 31 C 6.469702 9.717118 11.783350 1.159827 9.236677 32 H 3.327568 4.962348 5.977457 10.938608 2.141269 33 H 2.953645 2.718879 4.199687 9.349447 2.163697 34 H 3.978909 3.304608 3.917325 10.979178 2.197511 35 H 2.804706 5.331896 7.108631 9.339603 2.827951 36 H 4.066922 5.511175 6.830766 11.085360 2.770618 37 H 3.275106 6.411630 7.883364 10.192916 3.500308 38 H 3.765285 1.996130 4.086626 9.639112 1.934737 39 H 5.243151 3.552132 4.839609 11.457847 2.711172 40 H 7.577118 5.915386 5.373729 15.021300 4.726318 41 H 7.552846 5.227841 5.581985 13.926101 4.710898 42 H 6.366265 3.227668 2.152015 12.879542 3.923531 43 H 3.356131 7.347502 8.724734 7.732920 5.806321 44 H 7.160541 2.101074 2.149841 11.988122 4.924127 45 H 4.091046 8.424216 10.120866 5.633838 7.123528 46 H 2.468023 5.638151 7.807929 5.651740 4.735042 47 H 5.836214 9.791390 11.655536 3.490591 8.895304 48 H 4.853900 7.547554 9.735320 3.492848 7.145009 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526255 2.528751 0.000000 14 C 1.532115 3.909994 3.078110 0.000000 15 C 1.507329 2.897086 3.869498 2.494697 0.000000 16 C 3.169938 3.087174 1.393688 3.847553 4.491768 17 C 3.562876 3.641459 1.394819 3.623507 4.909780 18 C 3.672239 4.402794 5.887665 4.292493 2.217509 19 C 4.449364 4.387757 2.448824 4.869604 5.830854 20 C 4.740711 4.801011 2.438337 4.686319 6.165449 21 C 4.828563 2.528759 3.455040 6.032550 5.410097 22 C 3.915560 4.544760 6.179276 4.770782 2.436449 23 C 5.074585 5.075562 2.792874 5.197096 6.527620 24 C 4.939419 5.512004 7.017442 5.350463 3.585204 25 C 5.612336 3.474293 4.081748 6.530768 6.170847 26 C 6.159593 6.691770 8.323210 6.587715 4.722713 27 C 5.221368 5.696088 7.002996 5.436085 4.123584 28 C 7.352501 7.803631 9.419788 7.672026 5.972104 29 C 6.582594 6.965291 8.270783 6.703702 5.508377 30 C 7.535454 7.923789 9.398124 7.723661 6.301571 31 C 8.916110 9.246854 10.699525 9.037509 7.718826 32 H 1.093566 2.823435 2.632587 2.150534 2.110571 33 H 2.842560 1.091703 3.462093 4.180642 2.622264 34 H 2.744917 1.089057 2.864830 4.224337 3.064533 35 H 2.166401 4.186606 3.544977 1.090471 2.752862 36 H 2.171145 4.246143 2.707707 1.092585 3.447079 37 H 2.163945 4.705923 4.019983 1.092507 2.726525 38 H 3.223694 2.422512 2.716330 3.776989 3.753568 39 H 3.747137 3.882941 2.129605 3.621611 4.933998 40 H 5.163903 5.067192 3.424239 5.653238 6.474370 41 H 5.620697 5.709966 3.422457 5.386068 7.020796 42 H 4.985399 2.864716 3.750263 6.271228 5.563193 43 H 4.950675 5.415584 7.178694 5.814339 3.496194 44 H 6.468059 4.457378 4.879965 7.254393 7.021515 45 H 6.339461 6.911439 8.605119 6.862647 4.847043 46 H 4.575693 5.048258 6.140518 4.718248 3.721254 47 H 8.288947 8.730202 10.411786 8.629159 6.866650 48 H 7.048919 7.364413 8.505955 7.056840 6.141195 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627969 6.794400 0.000000 19 C 1.383786 2.782825 7.989666 0.000000 20 C 2.755757 1.390590 8.133063 2.424285 0.000000 21 C 3.503165 4.152996 6.830225 4.224715 4.786034 22 C 6.652387 7.277879 1.367467 8.007329 8.547408 23 C 2.365087 2.384347 8.633156 1.386047 1.385025 24 C 7.896803 7.766730 1.475716 9.250558 9.139636 25 C 4.675817 4.180460 7.306985 5.288330 4.842661 26 C 9.120813 9.131349 2.510309 10.486276 10.498657 27 C 8.067685 7.524271 2.483250 9.374610 8.902700 28 C 10.308932 10.119099 3.780646 11.667217 11.499411 29 C 9.385751 8.689213 3.762905 10.674539 10.056106 30 C 10.429303 9.923384 4.269877 11.754479 11.300961 31 C 11.776659 11.142509 5.705297 13.086865 12.509685 32 H 2.753428 3.844342 4.310441 3.981219 4.814171 33 H 4.137566 4.473231 3.610000 5.461308 5.725480 34 H 2.924504 4.163892 4.685088 4.205057 5.162231 35 H 4.573140 3.832842 4.106379 5.595508 4.991245 36 H 3.389123 2.998925 5.355536 4.175094 3.850448 37 H 4.567120 4.625725 4.322653 5.534434 5.580587 38 H 3.998058 2.878858 4.908490 5.047165 4.192700 39 H 3.350037 1.083006 6.583931 3.865787 2.146103 40 H 2.151686 3.865191 8.644958 1.082420 3.409506 41 H 3.838781 2.163385 8.899953 3.399324 1.083099 42 H 3.403230 4.637582 7.079763 4.051971 5.151327 43 H 7.569219 8.314969 2.211930 8.913813 9.571541 44 H 5.560456 4.719844 8.034824 6.055968 5.273251 45 H 9.259945 9.533228 2.740590 10.625850 10.873244 46 H 7.289257 6.552392 2.671271 8.554108 7.922549 47 H 11.249153 11.154626 4.655520 12.615055 12.532644 48 H 9.710422 8.759426 4.630189 10.945429 10.094112 21 22 23 24 25 21 C 0.000000 22 C 6.879734 0.000000 23 C 4.794249 8.841035 0.000000 24 C 7.831703 2.538569 9.780707 0.000000 25 C 2.090242 7.712167 5.337724 8.008296 0.000000 26 C 8.956335 3.033327 11.088183 1.400292 9.210034 27 C 7.899140 3.763343 9.717090 1.400087 7.713776 28 C 9.984874 4.413438 12.185821 2.421515 10.026682 29 C 9.045108 4.946597 10.946916 2.421522 8.666627 30 C 10.026039 5.209406 12.123480 2.794360 9.781392 31 C 11.257027 6.620920 13.394934 4.229803 10.860550 32 H 4.832058 4.222209 4.842549 5.693604 5.970153 33 H 3.240697 3.837321 6.111857 4.603697 3.883701 34 H 2.645463 4.506854 5.150937 5.941816 4.135717 35 H 6.340951 4.877894 5.741589 4.913143 6.511707 36 H 6.021094 5.792352 4.342330 6.410440 6.494746 37 H 6.910497 4.659012 5.957936 5.393329 7.551699 38 H 3.707466 5.653464 5.091725 5.580981 3.188957 39 H 4.605803 7.257936 3.369882 7.385681 4.197474 40 H 4.711276 8.512580 2.161110 9.970312 6.014958 41 H 5.593900 9.417505 2.143793 9.809663 5.321448 42 H 1.080347 6.925100 4.875325 8.200790 3.149627 43 H 7.618111 1.079845 9.810929 2.943217 8.516102 44 H 3.134324 8.550956 5.900667 8.600361 1.080344 45 H 9.173172 2.746512 11.342646 2.161853 9.651650 46 H 7.210156 4.023737 8.801616 2.145956 6.906281 47 H 10.885122 5.077510 13.182008 3.404453 10.988984 48 H 9.312472 5.884867 11.087679 3.404658 8.695756 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385542 2.788276 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720269 3.721136 2.454037 2.454726 1.435444 32 H 6.805047 6.145928 8.074119 7.524357 8.389759 33 H 5.744746 4.810762 6.817075 6.048062 6.948052 34 H 7.008055 6.345564 8.214047 7.654761 8.499866 35 H 6.208023 4.753231 7.158080 5.933535 7.041435 36 H 7.668596 6.415663 8.736035 7.653697 8.731076 37 H 6.494414 5.650562 7.607820 6.897190 7.785072 38 H 6.940062 5.166864 7.779474 6.241417 7.477352 39 H 8.778631 6.965439 9.658689 8.037782 9.330833 40 H 11.148108 10.201869 12.377762 11.529017 12.553625 41 H 11.191366 9.445586 12.119494 10.520484 11.815856 42 H 9.257225 8.434565 10.368279 9.638458 10.542376 43 H 2.931358 4.299562 4.260162 5.300624 5.284880 44 H 9.805572 8.155502 10.514811 8.989023 10.142701 45 H 1.084376 3.401791 2.132086 3.872258 3.385352 46 H 3.391723 1.083530 3.871743 2.146971 3.394178 47 H 2.147221 3.872254 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261805 3.316116 0.000000 34 H 9.863824 2.595878 1.778730 0.000000 35 H 8.290703 3.058535 4.274450 4.726643 0.000000 36 H 10.018341 2.494292 4.741464 4.533663 1.776111 37 H 9.103955 2.475913 4.896142 4.856745 1.774527 38 H 8.643483 4.034870 2.566632 3.477950 3.475487 39 H 10.481070 4.297705 4.508456 4.620025 3.511468 40 H 13.912684 4.513624 6.141316 4.679861 6.473316 41 H 12.961104 5.788905 6.573277 6.162794 5.545021 42 H 11.821803 4.754480 3.634867 2.541876 6.739240 43 H 6.625179 5.158059 4.668440 5.281234 5.936033 44 H 11.126453 6.907406 4.773580 5.187333 7.119392 45 H 4.584070 6.830946 6.002421 7.062419 6.641877 46 H 4.598855 5.583465 4.264870 5.810431 3.948634 47 H 2.674811 8.949364 7.732874 9.072846 8.159144 48 H 2.675666 8.055519 6.498129 8.158001 6.177709 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975377 4.812363 0.000000 39 H 3.135395 4.678253 2.401712 0.000000 40 H 4.986858 6.192062 6.023762 4.948128 0.000000 41 H 4.510886 6.278335 4.741093 2.495396 4.297308 42 H 6.247469 7.042240 4.523967 5.261155 4.306530 43 H 6.831428 5.626116 6.641796 8.315990 9.351587 44 H 7.182078 8.308156 3.713289 4.573568 6.813220 45 H 7.950712 6.658887 7.493746 9.291000 11.199998 46 H 5.620672 5.092297 4.207819 5.937779 9.433598 47 H 9.705389 8.495299 8.826129 10.719885 13.288435 48 H 7.922165 7.343302 6.295851 8.002691 11.857141 41 42 43 44 45 41 H 0.000000 42 H 6.049559 0.000000 43 H 10.460694 7.595482 0.000000 44 H 5.553249 4.165320 9.357834 0.000000 45 H 11.635345 9.351965 2.297298 10.328788 0.000000 46 H 8.421688 7.814646 4.764766 7.318346 4.294074 47 H 13.172895 11.222020 4.718011 11.487127 2.455934 48 H 10.455786 9.999591 6.316589 8.894900 4.956298 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479674 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833370 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.5999265310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5577877001 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1511 417. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3611 233. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000433 -0.000002693 -0.000001666 2 9 0.000000324 -0.000001892 -0.000000391 3 9 0.000000179 0.000001547 0.000000280 4 8 -0.000000138 0.000001237 0.000000624 5 7 0.000000714 -0.000000858 0.000002605 6 7 0.000000149 -0.000000201 -0.000001533 7 7 -0.000000213 0.000000643 0.000003452 8 7 0.000000277 -0.000000517 0.000004838 9 7 0.000000011 0.000001787 -0.000000209 10 6 0.000000038 0.000000113 -0.000000232 11 6 -0.000000099 -0.000000441 -0.000001476 12 6 0.000000168 -0.000001099 0.000001635 13 6 0.000000188 0.000000601 0.000000071 14 6 -0.000000127 0.000000987 -0.000002502 15 6 0.000000198 -0.000001138 -0.000001562 16 6 -0.000000396 -0.000000561 -0.000000114 17 6 -0.000000281 0.000001805 0.000000378 18 6 -0.000000045 -0.000001312 -0.000001562 19 6 0.000000521 -0.000000206 0.000000217 20 6 -0.000000307 0.000002319 0.000000456 21 6 -0.000000320 -0.000001332 0.000003258 22 6 0.000000267 -0.000002723 -0.000001619 23 6 -0.000000744 0.000001267 -0.000000272 24 6 0.000000027 -0.000000437 -0.000001086 25 6 -0.000000146 0.000000403 0.000004035 26 6 0.000000255 -0.000001582 -0.000001318 27 6 -0.000000093 0.000000854 -0.000000609 28 6 0.000000368 -0.000000726 -0.000001208 29 6 -0.000000315 0.000001446 -0.000000442 30 6 -0.000000068 0.000000571 -0.000000547 31 6 -0.000000556 0.000001015 -0.000000304 32 1 0.000000050 -0.000000989 -0.000001911 33 1 0.000000177 -0.000001258 0.000001286 34 1 0.000000357 -0.000002161 0.000000918 35 1 -0.000000241 0.000001809 -0.000002287 36 1 -0.000000189 0.000001435 -0.000002513 37 1 -0.000000129 0.000000613 -0.000003603 38 1 -0.000000346 0.000001383 0.000001481 39 1 -0.000000392 0.000002685 0.000000462 40 1 0.000000049 -0.000001007 -0.000000369 41 1 -0.000000460 0.000003362 0.000000583 42 1 0.000000540 -0.000002462 0.000002893 43 1 0.000000500 -0.000003522 -0.000001754 44 1 -0.000000106 0.000001288 0.000005285 45 1 0.000000327 -0.000002448 -0.000002084 46 1 -0.000000215 0.000001375 -0.000000243 47 1 0.000000164 -0.000001423 -0.000001554 48 1 -0.000000355 0.000002445 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005285 RMS 0.000001459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000092 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= 4.27D-11 DEPred=-2.64D-11 R=-1.62D+00 Trust test=-1.62D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.38823755D-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: 0.28838 0.71162 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 -0.00000 0.00000 2.55662 R4 2.53309 -0.00000 -0.00000 0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 0.00000 -0.00000 2.60602 R12 2.49819 0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 -0.00000 0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 -0.00000 0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 -0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 -0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.215788D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758887 -1.708870 2.595369 2 9 0 -3.549899 -0.981894 1.771358 3 9 0 -6.992974 -0.952897 -1.393282 4 8 0 -0.814894 0.231207 -1.270356 5 7 0 -2.111735 2.017694 0.699442 6 7 0 1.553708 -1.055942 0.250854 7 7 0 -1.843990 2.724652 -0.423006 8 7 0 -3.651481 3.571092 0.626982 9 7 0 8.626134 1.001700 -1.667502 10 6 0 -1.512633 -0.224611 -0.138020 11 6 0 -0.879754 -1.584672 0.284830 12 6 0 -1.359986 0.815570 0.999501 13 6 0 -2.998399 -0.432617 -0.467547 14 6 0 -0.817420 -2.562685 -0.892872 15 6 0 0.487350 -1.413733 0.896261 16 6 0 -3.943221 -0.796327 0.490259 17 6 0 -3.470652 -0.255232 -1.767944 18 6 0 2.655986 -0.987359 1.076718 19 6 0 -5.286856 -0.977097 0.213074 20 6 0 -4.810287 -0.426539 -2.099268 21 6 0 -3.195508 2.528514 1.301660 22 6 0 2.413461 -1.305262 2.384420 23 6 0 -5.696579 -0.784504 -1.096950 24 6 0 3.950459 -0.574592 0.500784 25 6 0 -2.794219 3.643732 -0.420073 26 6 0 5.148904 -0.723945 1.209473 27 6 0 3.985171 -0.018209 -0.783536 28 6 0 6.353261 -0.318246 0.657511 29 6 0 5.184390 0.388966 -1.346577 30 6 0 6.374176 0.241646 -0.625181 31 6 0 7.619625 0.661799 -1.202094 32 1 0 -1.533290 -2.001974 1.055957 33 1 0 -0.304803 1.077920 1.097351 34 1 0 -1.724124 0.427689 1.949763 35 1 0 -0.155895 -2.177017 -1.669256 36 1 0 -1.812398 -2.713202 -1.318437 37 1 0 -0.436365 -3.529166 -0.554816 38 1 0 -1.006729 1.179342 -1.369352 39 1 0 -2.756416 0.018075 -2.534801 40 1 0 -5.984386 -1.255980 0.992373 41 1 0 -5.164700 -0.286438 -3.113106 42 1 0 -3.603732 2.118369 2.213956 43 1 0 3.097936 -1.312024 3.219591 44 1 0 -2.863447 4.390518 -1.197673 45 1 0 5.150328 -1.171895 2.197001 46 1 0 3.058060 0.092269 -1.333350 47 1 0 7.277072 -0.438534 1.211727 48 1 0 5.203461 0.821522 -2.340440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446698 0.000000 3 F 8.750554 4.676596 0.000000 4 O 4.602665 4.266602 6.291731 0.000000 5 N 5.071715 3.494975 6.085261 2.958622 0.000000 6 N 2.560235 5.325806 8.703997 3.095336 4.804575 7 N 5.961684 4.632908 6.401393 2.827422 1.353280 8 N 7.155690 4.695700 5.976079 4.775035 2.188404 9 N 9.349483 12.806880 15.743321 9.480738 11.042486 10 C 3.851525 2.893035 5.669235 1.405986 2.467428 11 C 2.835342 3.114928 6.370765 2.391699 3.829715 12 C 3.661860 2.936385 6.370512 2.406420 1.449229 13 C 5.012732 2.370349 4.133316 2.419268 2.855182 14 C 3.921935 4.130794 6.401507 2.819278 5.019022 15 C 1.745798 4.153511 7.836429 3.015940 4.309138 16 C 5.232022 1.352905 3.587928 3.733902 3.364048 17 C 6.248246 3.613997 3.610243 2.745409 3.619509 18 C 2.534929 6.244643 9.960146 4.363561 5.648349 19 C 6.539254 2.333515 2.343459 4.864052 4.391665 20 C 7.395924 4.108375 2.353634 4.133145 4.592302 21 C 5.938548 3.559378 5.814093 4.190491 1.340958 22 C 1.716103 6.003504 10.142790 5.112768 5.861620 23 C 7.494046 3.588090 1.340451 4.989247 4.891876 24 C 3.982463 7.618111 11.112575 5.147314 6.596181 25 C 7.097028 5.173958 6.301244 4.035597 2.088803 26 C 4.707763 8.720747 12.419821 6.529070 7.777763 27 C 4.968324 8.014577 11.034722 4.831131 6.596695 28 C 6.081624 9.987675 13.517785 7.443186 8.781488 29 C 6.286885 9.374890 12.251162 6.001842 7.750638 30 C 6.760763 10.282398 13.442380 7.217969 8.770385 31 C 8.192100 11.674819 14.702783 8.445778 10.007679 32 H 2.776648 2.370459 6.075153 3.303774 4.076695 33 H 3.337918 3.902278 7.420182 2.565766 2.075213 34 H 3.338718 2.313484 6.390833 3.351787 2.059529 35 H 4.386686 4.978494 6.951279 2.528427 5.199196 36 H 4.789371 3.945018 5.471987 3.109159 5.151972 37 H 3.829592 4.646910 7.094316 3.846516 5.928549 38 H 5.213271 4.582872 6.354694 0.972400 2.490739 39 H 6.454328 4.491387 4.493804 2.326747 3.856737 40 H 6.945966 2.570733 2.607769 5.835694 5.079388 41 H 8.348586 5.191265 2.597027 4.752315 5.400477 42 H 5.815985 3.132160 5.825100 4.845558 2.128366 43 H 2.453220 6.811760 11.101082 6.152352 6.676739 44 H 8.044316 6.176502 6.755985 4.636996 3.129602 45 H 4.442048 8.712704 12.664828 7.040961 8.071785 46 H 4.895419 7.379576 10.105406 3.875957 5.879310 47 H 6.783432 10.855032 14.514987 8.490536 9.718291 48 H 7.107695 9.837708 12.361177 6.141185 8.011480 6 7 8 9 10 6 N 0.000000 7 N 5.127507 0.000000 8 N 6.974590 2.255207 0.000000 9 N 7.611386 10.683671 12.751716 0.000000 10 C 3.200746 2.981471 4.423490 10.326555 0.000000 11 C 2.490471 4.472254 5.863569 10.043049 1.558557 12 C 3.542971 2.429481 3.603140 10.337802 1.548945 13 C 4.650409 3.361992 4.201690 11.773993 1.536020 14 C 3.033254 5.406528 6.925682 10.123517 2.553372 15 C 1.296797 4.929690 6.484667 8.868314 2.546306 16 C 5.508261 4.199776 4.379287 12.879345 2.574753 17 C 5.473653 3.651657 4.517646 12.162327 2.547829 18 C 1.379048 6.023121 7.795248 6.865112 4.408487 19 C 6.841122 5.095180 4.850958 14.178275 3.864487 20 C 6.813197 4.640988 4.975573 13.519012 3.842108 21 C 6.042149 2.199896 1.322903 12.284067 3.533333 22 C 2.313749 6.499826 7.978154 7.767719 4.790064 23 C 7.379492 5.254599 5.111319 14.444935 4.328791 24 C 2.457353 6.731571 8.659799 5.389628 5.511436 25 C 6.437511 1.321988 1.355175 11.788166 4.084862 26 C 3.735587 7.966077 9.809863 4.831766 6.814774 27 C 2.838815 6.452317 8.555180 4.833233 5.539417 28 C 4.872913 8.810316 10.734186 3.509116 7.906574 29 C 4.221540 7.463681 9.596534 3.510561 6.832803 30 C 5.068342 8.587459 10.637994 2.595271 7.915584 31 C 6.469702 9.717116 11.783349 1.159827 9.236671 32 H 3.327569 4.962345 5.977443 10.938609 2.141268 33 H 2.953640 2.718880 4.199691 9.349430 2.163696 34 H 3.978898 3.304609 3.917326 10.979159 2.197512 35 H 2.804705 5.331901 7.108628 9.339608 2.827952 36 H 4.066922 5.511175 6.830756 11.085364 2.770619 37 H 3.275107 6.411632 7.883355 10.192924 3.500308 38 H 3.765289 1.996136 4.086628 9.639113 1.934736 39 H 5.243144 3.552148 4.839622 11.457843 2.711172 40 H 7.577118 5.915370 5.373694 15.021296 4.726319 41 H 7.552838 5.227850 5.581992 13.926097 4.710898 42 H 6.366255 3.227668 2.152016 12.879530 3.923524 43 H 3.356132 7.347510 8.724739 7.732915 5.806321 44 H 7.160546 2.101074 2.149842 11.988132 4.924123 45 H 4.091040 8.424251 10.120905 5.633837 7.123532 46 H 2.468029 5.638108 7.807883 5.651741 4.735024 47 H 5.836212 9.791418 11.655569 3.490588 8.895307 48 H 4.853904 7.547518 9.735283 3.492849 7.144996 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909994 3.078110 0.000000 15 C 1.507329 2.897085 3.869497 2.494696 0.000000 16 C 3.169940 3.087174 1.393689 3.847558 4.491769 17 C 3.562870 3.641466 1.394819 3.623497 4.909775 18 C 3.672238 4.402789 5.887662 4.292492 2.217508 19 C 4.449364 4.387758 2.448824 4.869606 5.830853 20 C 4.740704 4.801018 2.438337 4.686309 6.165444 21 C 4.828556 2.528758 3.455031 6.032543 5.410092 22 C 3.915560 4.544759 6.179276 4.770780 2.436449 23 C 5.074582 5.075566 2.792874 5.197092 6.527618 24 C 4.939419 5.511996 7.017439 5.350464 3.585204 25 C 5.612332 3.474293 4.081735 6.530764 6.170849 26 C 6.159589 6.691775 8.323210 6.587704 4.722711 27 C 5.221371 5.696062 7.002987 5.436101 4.123585 28 C 7.352499 7.803633 9.419787 7.672018 5.972102 29 C 6.582596 6.965266 8.270775 6.703716 5.508378 30 C 7.535453 7.923777 9.398118 7.723663 6.301570 31 C 8.916110 9.246841 10.699520 9.037512 7.718825 32 H 1.093566 2.823434 2.632583 2.150534 2.110572 33 H 2.842562 1.091703 3.462093 4.180642 2.622266 34 H 2.744915 1.089057 2.864837 4.224336 3.064526 35 H 2.166401 4.186606 3.544977 1.090471 2.752861 36 H 2.171145 4.246144 2.707707 1.092585 3.447078 37 H 2.163945 4.705923 4.019982 1.092507 2.726524 38 H 3.223696 2.422516 2.716323 3.776988 3.753573 39 H 3.747129 3.882950 2.129605 3.621596 4.933992 40 H 5.163906 5.067193 3.424239 5.653244 6.474372 41 H 5.620688 5.709974 3.422457 5.386054 7.020789 42 H 4.985388 2.864713 3.750256 6.271218 5.563184 43 H 4.950675 5.415582 7.178694 5.814337 3.496194 44 H 6.468056 4.457378 4.879951 7.254389 7.021519 45 H 6.339454 6.911456 8.605121 6.862625 4.847038 46 H 4.575698 5.048216 6.140506 4.718277 3.721257 47 H 8.288943 8.730211 10.411786 8.629145 6.866648 48 H 7.048923 7.364379 8.505945 7.056863 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627969 6.794396 0.000000 19 C 1.383786 2.782825 7.989664 0.000000 20 C 2.755757 1.390590 8.133058 2.424285 0.000000 21 C 3.503144 4.153001 6.830223 4.224697 4.786038 22 C 6.652388 7.277876 1.367467 8.007328 8.547405 23 C 2.365087 2.384347 8.633153 1.386047 1.385025 24 C 7.896801 7.766725 1.475716 9.250555 9.139631 25 C 4.675793 4.180459 7.306992 5.288305 4.842657 26 C 9.120814 9.131345 2.510309 10.486276 10.498652 27 C 8.067678 7.524264 2.483250 9.374603 8.902694 28 C 10.308932 10.119095 3.780646 11.667216 11.499407 29 C 9.385743 8.689206 3.762905 10.674531 10.056100 30 C 10.429299 9.923378 4.269877 11.754474 11.300956 31 C 11.776655 11.142503 5.705296 13.086860 12.509680 32 H 2.753429 3.844334 4.310442 3.981217 4.814162 33 H 4.137566 4.473233 3.609997 5.461309 5.725483 34 H 2.924510 4.163903 4.685076 4.205065 5.162244 35 H 4.573145 3.832834 4.106377 5.595510 4.991237 36 H 3.389129 2.998913 5.355535 4.175098 3.850437 37 H 4.567125 4.625714 4.322652 5.534435 5.580576 38 H 3.998051 2.878853 4.908496 5.047156 4.192694 39 H 3.350037 1.083006 6.583925 3.865787 2.146102 40 H 2.151686 3.865191 8.644958 1.082420 3.409506 41 H 3.838781 2.163385 8.899947 3.399324 1.083099 42 H 3.403210 4.637587 7.079755 4.051956 5.151333 43 H 7.569220 8.314967 2.211930 8.913813 9.571538 44 H 5.560431 4.719841 8.034834 6.055940 5.273243 45 H 9.259949 9.533224 2.740589 10.625852 10.873239 46 H 7.289245 6.552382 2.671270 8.554097 7.922542 47 H 11.249156 11.154623 4.655520 12.615056 12.532640 48 H 9.710412 8.759418 4.630188 10.945420 10.094105 21 22 23 24 25 21 C 0.000000 22 C 6.879734 0.000000 23 C 4.794244 8.841033 0.000000 24 C 7.831700 2.538568 9.780703 0.000000 25 C 2.090242 7.712175 5.337708 8.008303 0.000000 26 C 8.956350 3.033329 11.088181 1.400292 9.210061 27 C 7.899114 3.763340 9.717084 1.400087 7.713757 28 C 9.984887 4.413439 12.185818 2.421515 10.026706 29 C 9.045082 4.946594 10.946909 2.421522 8.666609 30 C 10.026033 5.209404 12.123476 2.794359 9.781396 31 C 11.257020 6.620918 13.394929 4.229802 10.860553 32 H 4.832046 4.222210 4.842543 5.693605 5.970143 33 H 3.240701 3.837325 6.111860 4.603688 3.883704 34 H 2.645463 4.506845 5.150949 5.941801 4.135717 35 H 6.340947 4.877892 5.741586 4.913143 6.511707 36 H 6.021087 5.792350 4.342326 6.410440 6.494739 37 H 6.910489 4.659008 5.957930 5.393331 7.551695 38 H 3.707469 5.653473 5.091717 5.580986 3.188960 39 H 4.605816 7.257932 3.369882 7.385676 4.197486 40 H 4.711252 8.512582 2.161110 9.970311 6.014928 41 H 5.593910 9.417500 2.143793 9.809656 5.321452 42 H 1.080347 6.925093 4.875323 8.200781 3.149627 43 H 7.618112 1.079845 9.810928 2.943216 8.516112 44 H 3.134324 8.550968 5.900647 8.600372 1.080344 45 H 9.173202 2.746517 11.342644 2.161853 9.651692 46 H 7.210109 4.023731 8.801608 2.145956 6.906238 47 H 10.885145 5.077513 13.182006 3.404453 10.989020 48 H 9.312433 5.884863 11.087671 3.404658 8.695721 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805045 6.145931 8.074118 7.524359 8.389759 33 H 5.744755 4.810729 6.817078 6.048031 6.948037 34 H 7.008053 6.345534 8.214042 7.654732 8.499847 35 H 6.208010 4.753249 7.158071 5.933551 7.041437 36 H 7.668585 6.415677 8.736027 7.653710 8.731078 37 H 6.494398 5.650585 7.607809 6.897211 7.785078 38 H 6.940077 5.166854 7.779486 6.241408 7.477354 39 H 8.778626 6.965432 9.658684 8.037775 9.330827 40 H 11.148110 10.201863 12.377763 11.529011 12.553621 41 H 11.191360 9.445580 12.119488 10.520478 11.815849 42 H 9.257234 8.434535 10.368285 9.638429 10.542364 43 H 2.931362 4.299555 4.260163 5.300618 5.284876 44 H 9.805604 8.155487 10.514841 8.989009 10.142710 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261788 3.316119 0.000000 34 H 9.863805 2.595876 1.778730 0.000000 35 H 8.290706 3.058536 4.274448 4.726641 0.000000 36 H 10.018344 2.494292 4.741464 4.533665 1.776111 37 H 9.103962 2.475913 4.896142 4.856742 1.774527 38 H 8.643483 4.034869 2.566634 3.477954 3.475487 39 H 10.481064 4.297695 4.508459 4.620035 3.511454 40 H 13.912680 4.513625 6.141317 4.679869 6.473321 41 H 12.961099 5.788894 6.573281 6.162807 5.545009 42 H 11.821790 4.754464 3.634869 2.541874 6.739233 43 H 6.625175 5.158061 4.668444 5.281224 5.936030 44 H 11.126462 6.907397 4.773583 5.187333 7.119393 45 H 4.584070 6.830941 6.002445 7.062428 6.641853 46 H 4.598855 5.583469 4.264816 5.810389 3.948670 47 H 2.674809 8.949362 7.732887 9.072847 8.159128 48 H 2.675666 8.055523 6.498086 8.157964 6.177736 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975374 4.812363 0.000000 39 H 3.135377 4.678237 2.401711 0.000000 40 H 4.986865 6.192068 6.023754 4.948128 0.000000 41 H 4.510870 6.278319 4.741088 2.495395 4.297308 42 H 6.247460 7.042227 4.523969 5.261166 4.306508 43 H 6.831426 5.626113 6.641806 8.315987 9.351589 44 H 7.182070 8.308152 3.713291 4.573579 6.813186 45 H 7.950691 6.658856 7.493767 9.290995 11.200003 46 H 5.620698 5.092338 4.207794 5.937770 9.433588 47 H 9.705375 8.495280 8.826146 10.719881 13.288438 48 H 7.922187 7.343335 6.295833 8.002684 11.857132 41 42 43 44 45 41 H 0.000000 42 H 6.049571 0.000000 43 H 10.460690 7.595476 0.000000 44 H 5.553249 4.165320 9.357847 0.000000 45 H 11.635337 9.351989 2.297312 10.328835 0.000000 46 H 8.421682 7.814597 4.764756 7.318306 4.294074 47 H 13.172889 11.222037 4.718016 11.487170 2.455935 48 H 10.455781 9.999549 6.316581 8.894868 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833374 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6007339792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5585950883 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2452 691. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3252 2867. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000345 -0.000002795 -0.000001820 2 9 0.000000294 -0.000001902 -0.000000327 3 9 -0.000000134 0.000001556 0.000000184 4 8 -0.000000183 0.000001262 0.000000494 5 7 0.000000339 -0.000000911 0.000002492 6 7 -0.000000109 -0.000000385 -0.000001234 7 7 -0.000000090 0.000000448 0.000003235 8 7 0.000000340 -0.000000640 0.000004440 9 7 -0.000000369 0.000001649 -0.000000102 10 6 0.000000059 0.000000125 0.000000131 11 6 0.000000054 -0.000000326 -0.000001467 12 6 0.000000214 -0.000001138 0.000001250 13 6 0.000000041 0.000000556 0.000000092 14 6 -0.000000136 0.000000939 -0.000002555 15 6 0.000000343 -0.000000954 -0.000001644 16 6 -0.000000094 -0.000000534 -0.000000105 17 6 -0.000000340 0.000001929 0.000000285 18 6 0.000000029 -0.000001177 -0.000001511 19 6 0.000000031 -0.000000192 -0.000000199 20 6 -0.000000397 0.000002263 0.000000451 21 6 0.000000030 -0.000001190 0.000003308 22 6 0.000000389 -0.000002689 -0.000001586 23 6 -0.000000168 0.000001226 0.000000136 24 6 0.000000157 -0.000000580 -0.000001082 25 6 -0.000000215 0.000000471 0.000004648 26 6 0.000000187 -0.000001401 -0.000001473 27 6 -0.000000179 0.000000773 -0.000000557 28 6 0.000000053 -0.000000831 -0.000001065 29 6 -0.000000300 0.000001353 -0.000000378 30 6 -0.000000200 0.000000548 -0.000000570 31 6 0.000000195 0.000001303 -0.000000563 32 1 0.000000124 -0.000001142 -0.000001824 33 1 0.000000180 -0.000001209 0.000001317 34 1 0.000000294 -0.000002133 0.000000843 35 1 -0.000000276 0.000001782 -0.000002222 36 1 -0.000000242 0.000001413 -0.000002545 37 1 -0.000000122 0.000000591 -0.000003644 38 1 -0.000000241 0.000001530 0.000001516 39 1 -0.000000370 0.000002736 0.000000518 40 1 0.000000163 -0.000001036 -0.000000335 41 1 -0.000000468 0.000003396 0.000000603 42 1 0.000000362 -0.000002424 0.000002993 43 1 0.000000511 -0.000003522 -0.000001786 44 1 -0.000000111 0.000001271 0.000005306 45 1 0.000000327 -0.000002401 -0.000001979 46 1 -0.000000208 0.000001330 -0.000000295 47 1 0.000000223 -0.000001357 -0.000001497 48 1 -0.000000331 0.000002419 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005306 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000073 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= -4.82D-11 DEPred=-4.22D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-9.40727561D-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. 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-0.00000 0.00000 0.00000 3.13973 D98 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13912 0.00000 0.00000 -0.00000 -0.00000 3.13912 D101 -3.13027 0.00000 -0.00000 0.00000 0.00000 -3.13027 D102 0.02489 -0.00000 -0.00000 -0.00000 -0.00000 0.02489 D103 0.00963 0.00000 -0.00000 0.00000 -0.00000 0.00963 D104 -3.11839 -0.00000 -0.00000 -0.00000 -0.00000 -3.11839 D105 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D106 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D107 -0.00762 0.00000 0.00000 -0.00000 0.00000 -0.00762 D108 3.13607 -0.00000 0.00000 -0.00000 0.00000 3.13607 D109 -0.00514 -0.00000 0.00000 -0.00000 -0.00000 -0.00514 D110 -3.13997 -0.00000 -0.00000 -0.00000 -0.00000 -3.13997 D111 3.12309 0.00000 0.00000 0.00000 0.00000 3.12309 D112 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D113 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D114 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14063 0.00000 -0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 0.00000 -0.00000 0.00000 -0.00000 0.00088 D117 -0.00146 0.00000 -0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 -0.00000 0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 -0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 0.00000 -0.00000 0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.958511D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708875 2.595364 2 9 0 -3.549900 -0.981884 1.771358 3 9 0 -6.992975 -0.952891 -1.393282 4 8 0 -0.814895 0.231206 -1.270360 5 7 0 -2.111733 2.017691 0.699445 6 7 0 1.553707 -1.055946 0.250851 7 7 0 -1.843998 2.724648 -0.423006 8 7 0 -3.651471 3.571097 0.627004 9 7 0 8.626133 1.001706 -1.667497 10 6 0 -1.512632 -0.224612 -0.138023 11 6 0 -0.879755 -1.584674 0.284823 12 6 0 -1.359983 0.815566 0.999498 13 6 0 -2.998399 -0.432616 -0.467550 14 6 0 -0.817420 -2.562684 -0.892881 15 6 0 0.487349 -1.413737 0.896255 16 6 0 -3.943222 -0.796320 0.490259 17 6 0 -3.470652 -0.255236 -1.767947 18 6 0 2.655985 -0.987362 1.076715 19 6 0 -5.286857 -0.977088 0.213074 20 6 0 -4.810287 -0.426542 -2.099271 21 6 0 -3.195496 2.528516 1.301677 22 6 0 2.413457 -1.305267 2.384417 23 6 0 -5.696580 -0.784500 -1.096951 24 6 0 3.950458 -0.574593 0.500783 25 6 0 -2.794221 3.643733 -0.420060 26 6 0 5.148900 -0.723923 1.209483 27 6 0 3.985174 -0.018232 -0.783546 28 6 0 6.353256 -0.318223 0.657522 29 6 0 5.184393 0.388944 -1.346586 30 6 0 6.374175 0.241648 -0.625180 31 6 0 7.619624 0.661802 -1.202090 32 1 0 -1.533291 -2.001978 1.055949 33 1 0 -0.304799 1.077917 1.097346 34 1 0 -1.724117 0.427684 1.949761 35 1 0 -0.155894 -2.177015 -1.669263 36 1 0 -1.812398 -2.713200 -1.318447 37 1 0 -0.436366 -3.529167 -0.554827 38 1 0 -1.006734 1.179341 -1.369357 39 1 0 -2.756415 0.018065 -2.534806 40 1 0 -5.984388 -1.255966 0.992374 41 1 0 -5.164699 -0.286445 -3.113109 42 1 0 -3.603712 2.118373 2.213977 43 1 0 3.097931 -1.312028 3.219590 44 1 0 -2.863456 4.390520 -1.197659 45 1 0 5.150321 -1.171855 2.197019 46 1 0 3.058065 0.092229 -1.333368 47 1 0 7.277064 -0.438492 1.211747 48 1 0 5.203467 0.821483 -2.340456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446698 0.000000 3 F 8.750550 4.676596 0.000000 4 O 4.602665 4.266602 6.291730 0.000000 5 N 5.071710 3.494964 6.085260 2.958624 0.000000 6 N 2.560235 5.325808 8.703997 3.095338 4.804574 7 N 5.961684 4.632895 6.401382 2.827422 1.353280 8 N 7.155682 4.695690 5.976092 4.775043 2.188404 9 N 9.349484 12.806879 15.743322 9.480738 11.042482 10 C 3.851523 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114935 6.370765 2.391699 3.829715 12 C 3.661856 2.936381 6.370513 2.406420 1.449229 13 C 5.012729 2.370349 4.133316 2.419268 2.855181 14 C 3.921936 4.130804 6.401508 2.819277 5.019023 15 C 1.745798 4.153514 7.836428 3.015941 4.309137 16 C 5.232020 1.352905 3.587928 3.733902 3.364041 17 C 6.248242 3.613997 3.610243 2.745408 3.619515 18 C 2.534929 6.244643 9.960145 4.363563 5.648346 19 C 6.539251 2.333515 2.343459 4.864052 4.391660 20 C 7.395921 4.108375 2.353634 4.133144 4.592306 21 C 5.938538 3.559370 5.814108 4.190498 1.340958 22 C 1.716103 6.003503 10.142788 5.112769 5.861614 23 C 7.494043 3.588090 1.340451 4.989246 4.891875 24 C 3.982463 7.618111 11.112575 5.147315 6.596178 25 C 7.097025 5.173944 6.301242 4.035602 2.088803 26 C 4.707763 8.720743 12.419820 6.529069 7.777749 27 C 4.968325 8.014580 11.034723 4.831135 6.596705 28 C 6.081624 9.987672 13.517784 7.443184 8.781475 29 C 6.286886 9.374892 12.251162 6.001845 7.750645 30 C 6.760764 10.282397 13.442381 7.217970 8.770382 31 C 8.192101 11.674818 14.702783 8.445779 10.007676 32 H 2.776648 2.370467 6.075151 3.303774 4.076694 33 H 3.337917 3.902275 7.420182 2.565765 2.075214 34 H 3.338710 2.313480 6.390836 3.351787 2.059529 35 H 4.386687 4.978502 6.951281 2.528425 5.199197 36 H 4.789372 3.945030 5.471988 3.109156 5.151973 37 H 3.829594 4.646922 7.094316 3.846515 5.928549 38 H 5.213273 4.582868 6.354688 0.972400 2.490742 39 H 6.454324 4.491388 4.493804 2.326747 3.856747 40 H 6.945964 2.570733 2.607769 5.835693 5.079380 41 H 8.348582 5.191265 2.597027 4.752314 5.400484 42 H 5.815971 3.132156 5.825125 4.845566 2.128366 43 H 2.453220 6.811757 11.101079 6.152352 6.676733 44 H 8.044314 6.176487 6.755978 4.637001 3.129602 45 H 4.442048 8.712699 12.664827 7.040959 8.071763 46 H 4.895421 7.379583 10.105408 3.875964 5.879332 47 H 6.783431 10.855026 14.514985 8.490533 9.718272 48 H 7.107696 9.837712 12.361178 6.141189 8.011495 6 7 8 9 10 6 N 0.000000 7 N 5.127512 0.000000 8 N 6.974590 2.255207 0.000000 9 N 7.611386 10.683676 12.751709 0.000000 10 C 3.200746 2.981469 4.423496 10.326554 0.000000 11 C 2.490471 4.472253 5.863572 10.043049 1.558557 12 C 3.542968 2.429482 3.603141 10.337796 1.548945 13 C 4.650410 3.361985 4.201699 11.773993 1.536020 14 C 3.033254 5.406527 6.925689 10.123518 2.553372 15 C 1.296796 4.929692 6.484667 8.868314 2.546306 16 C 5.508262 4.199763 4.379287 12.879344 2.574754 17 C 5.473652 3.651655 4.517667 12.162328 2.547829 18 C 1.379048 6.023125 7.795242 6.865112 4.408485 19 C 6.841123 5.095167 4.850960 14.178275 3.864487 20 C 6.813196 4.640983 4.975595 13.519012 3.842108 21 C 6.042147 2.199896 1.322903 12.284057 3.533339 22 C 2.313749 6.499828 7.978144 7.767720 4.790062 23 C 7.379493 5.254589 5.111332 14.444935 4.328791 24 C 2.457353 6.731575 8.659793 5.389629 5.511435 25 C 6.437515 1.321988 1.355175 11.788168 4.084864 26 C 3.735589 7.966071 9.809843 4.831766 6.814770 27 C 2.838813 6.452335 8.555190 4.833234 5.539419 28 C 4.872914 8.810311 10.734166 3.509116 7.906571 29 C 4.221539 7.463698 9.596543 3.510561 6.832804 30 C 5.068342 8.587464 10.637988 2.595271 7.915582 31 C 6.469702 9.717122 11.783343 1.159827 9.236670 32 H 3.327569 4.962343 5.977446 10.938610 2.141268 33 H 2.953637 2.718883 4.199689 9.349423 2.163696 34 H 3.978893 3.304609 3.917324 10.979150 2.197512 35 H 2.804705 5.331900 7.108636 9.339608 2.827951 36 H 4.066922 5.511171 6.830766 11.085364 2.770619 37 H 3.275107 6.411631 7.883361 10.192926 3.500308 38 H 3.765295 1.996138 4.086636 9.639117 1.934736 39 H 5.243142 3.552153 4.839649 11.457843 2.711172 40 H 7.577120 5.915355 5.373690 15.021296 4.726319 41 H 7.552837 5.227848 5.582020 13.926098 4.710898 42 H 6.366250 3.227668 2.152016 12.879514 3.923531 43 H 3.356132 7.347512 8.724727 7.732917 5.806319 44 H 7.160552 2.101074 2.149841 11.988139 4.924124 45 H 4.091044 8.424237 10.120874 5.633837 7.123527 46 H 2.468025 5.638139 7.807910 5.651741 4.735030 47 H 5.836214 9.791407 11.655541 3.490588 8.895302 48 H 4.853901 7.547543 9.735303 3.492850 7.144999 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909994 3.078111 0.000000 15 C 1.507329 2.897083 3.869496 2.494697 0.000000 16 C 3.169943 3.087172 1.393689 3.847564 4.491770 17 C 3.562866 3.641469 1.394819 3.623492 4.909773 18 C 3.672238 4.402784 5.887661 4.292493 2.217508 19 C 4.449366 4.387757 2.448824 4.869611 5.830854 20 C 4.740702 4.801021 2.438337 4.686306 6.165442 21 C 4.828560 2.528758 3.455042 6.032549 5.410090 22 C 3.915560 4.544753 6.179273 4.770781 2.436449 23 C 5.074582 5.075567 2.792874 5.197093 6.527617 24 C 4.939419 5.511991 7.017438 5.350465 3.585204 25 C 5.612334 3.474294 4.081736 6.530767 6.170851 26 C 6.159591 6.691762 8.323207 6.587712 4.722712 27 C 5.221368 5.696066 7.002989 5.436093 4.123584 28 C 7.352500 7.803620 9.419784 7.672025 5.972103 29 C 6.582594 6.965268 8.270776 6.703709 5.508377 30 C 7.535453 7.923772 9.398118 7.723664 6.301570 31 C 8.916110 9.246836 10.699519 9.037513 7.718825 32 H 1.093566 2.823434 2.632582 2.150535 2.110572 33 H 2.842562 1.091703 3.462093 4.180641 2.622265 34 H 2.744914 1.089057 2.864839 4.224336 3.064521 35 H 2.166401 4.186605 3.544979 1.090471 2.752861 36 H 2.171144 4.246144 2.707709 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726524 38 H 3.223696 2.422518 2.716320 3.776986 3.753577 39 H 3.747123 3.882955 2.129605 3.621586 4.933989 40 H 5.163909 5.067191 3.424239 5.653251 6.474373 41 H 5.620684 5.709977 3.422457 5.386048 7.020787 42 H 4.985392 2.864713 3.750271 6.271226 5.563180 43 H 4.950675 5.415576 7.178691 5.814339 3.496194 44 H 6.468058 4.457379 4.879950 7.254392 7.021522 45 H 6.339458 6.911437 8.605117 6.862640 4.847041 46 H 4.575693 5.048230 6.140510 4.718260 3.721254 47 H 8.288946 8.730194 10.411783 8.629156 6.866649 48 H 7.048920 7.364387 8.505948 7.056851 6.141195 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627968 6.794394 0.000000 19 C 1.383786 2.782825 7.989663 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503146 4.153021 6.830215 4.224702 4.786059 22 C 6.652386 7.277873 1.367467 8.007326 8.547402 23 C 2.365087 2.384347 8.633152 1.386047 1.385025 24 C 7.896801 7.766724 1.475716 9.250555 9.139630 25 C 4.675785 4.180469 7.306992 5.288297 4.842665 26 C 9.120812 9.131343 2.510309 10.486274 10.498651 27 C 8.067680 7.524265 2.483250 9.374605 8.902695 28 C 10.308929 10.119093 3.780647 11.667214 11.499406 29 C 9.385744 8.689207 3.762905 10.674533 10.056101 30 C 10.429298 9.923378 4.269877 11.754474 11.300956 31 C 11.776654 11.142503 5.705297 13.086860 12.509680 32 H 2.753432 3.844329 4.310442 3.981218 4.814158 33 H 4.137565 4.473235 3.609992 5.461308 5.725485 34 H 2.924510 4.163907 4.685067 4.205066 5.162248 35 H 4.573150 3.832831 4.106378 5.595516 4.991235 36 H 3.389137 2.998906 5.355536 4.175105 3.850432 37 H 4.567132 4.625708 4.322654 5.534442 5.580571 38 H 3.998046 2.878850 4.908501 5.047150 4.192689 39 H 3.350037 1.083006 6.583923 3.865787 2.146102 40 H 2.151686 3.865191 8.644958 1.082420 3.409506 41 H 3.838781 2.163384 8.899945 3.399324 1.083099 42 H 3.403220 4.637612 7.079742 4.051971 5.151361 43 H 7.569217 8.314964 2.211930 8.913810 9.571535 44 H 5.560420 4.719848 8.034838 6.055927 5.273247 45 H 9.259945 9.533222 2.740590 10.625849 10.873238 46 H 7.289249 6.552384 2.671271 8.554101 7.922543 47 H 11.249152 11.154621 4.655520 12.615053 12.532639 48 H 9.710415 8.759420 4.630189 10.945422 10.094107 21 22 23 24 25 21 C 0.000000 22 C 6.879722 0.000000 23 C 4.794258 8.841031 0.000000 24 C 7.831691 2.538569 9.780703 0.000000 25 C 2.090241 7.712173 5.337707 8.008304 0.000000 26 C 8.956328 3.033328 11.088180 1.400292 9.210050 27 C 7.899120 3.763342 9.717085 1.400087 7.713774 28 C 9.984865 4.413438 12.185817 2.421515 10.026696 29 C 9.045087 4.946596 10.946910 2.421522 8.666625 30 C 10.026023 5.209405 12.123476 2.794359 9.781398 31 C 11.257011 6.620919 13.394929 4.229803 10.860555 32 H 4.832048 4.222210 4.842541 5.693605 5.970143 33 H 3.240698 3.837321 6.111860 4.603682 3.883705 34 H 2.645462 4.506835 5.150952 5.941793 4.135717 35 H 6.340953 4.877893 5.741588 4.913144 6.511712 36 H 6.021096 5.792352 4.342327 6.410441 6.494742 37 H 6.910495 4.659011 5.957931 5.393333 7.551698 38 H 3.707476 5.653477 5.091712 5.580991 3.188966 39 H 4.605839 7.257929 3.369882 7.385674 4.197505 40 H 4.711252 8.512580 2.161110 9.970311 6.014914 41 H 5.593935 9.417497 2.143793 9.809656 5.321464 42 H 1.080347 6.925076 4.875347 8.200767 3.149627 43 H 7.618097 1.079845 9.810924 2.943217 8.516108 44 H 3.134324 8.550969 5.900641 8.600376 1.080344 45 H 9.173170 2.746514 11.342643 2.161853 9.651671 46 H 7.210130 4.023734 8.801611 2.145956 6.906270 47 H 10.885116 5.077512 13.182005 3.404454 10.989002 48 H 9.312447 5.884865 11.087673 3.404658 8.695748 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720269 3.721136 2.454036 2.454727 1.435444 32 H 6.805048 6.145929 8.074120 7.524357 8.389760 33 H 5.744739 4.810734 6.817063 6.048033 6.948031 34 H 7.008036 6.345535 8.214026 7.654731 8.499839 35 H 6.208019 4.753240 7.158078 5.933543 7.041438 36 H 7.668593 6.415670 8.736034 7.653703 8.731078 37 H 6.494411 5.650575 7.607820 6.897203 7.785079 38 H 6.940076 5.166866 7.779486 6.241418 7.477358 39 H 8.778624 6.965432 9.658683 8.037776 9.330827 40 H 11.148108 10.201865 12.377761 11.529012 12.553621 41 H 11.191359 9.445580 12.119488 10.520478 11.815849 42 H 9.257206 8.434536 10.368257 9.638428 10.542349 43 H 2.931360 4.299559 4.260162 5.300621 5.284878 44 H 9.805596 8.155508 10.514834 8.989029 10.142716 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261782 3.316122 0.000000 34 H 9.863796 2.595876 1.778730 0.000000 35 H 8.290707 3.058536 4.274445 4.726639 0.000000 36 H 10.018345 2.494292 4.741464 4.533666 1.776111 37 H 9.103963 2.475914 4.896142 4.856741 1.774527 38 H 8.643488 4.034869 2.566637 3.477955 3.475485 39 H 10.481064 4.297689 4.508462 4.620040 3.511445 40 H 13.912680 4.513628 6.141316 4.679869 6.473329 41 H 12.961099 5.788889 6.573283 6.162812 5.545004 42 H 11.821776 4.754468 3.634865 2.541872 6.739240 43 H 6.625177 5.158061 4.668440 5.281213 5.936032 44 H 11.126469 6.907396 4.773585 5.187333 7.119397 45 H 4.584070 6.830946 6.002423 7.062405 6.641868 46 H 4.598855 5.583466 4.264833 5.810399 3.948649 47 H 2.674810 8.949364 7.732867 9.072827 8.159140 48 H 2.675666 8.055520 6.498094 8.157969 6.177722 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975369 4.812362 0.000000 39 H 3.135364 4.678226 2.401711 0.000000 40 H 4.986875 6.192077 6.023748 4.948128 0.000000 41 H 4.510862 6.278311 4.741084 2.495395 4.297308 42 H 6.247473 7.042234 4.523976 5.261192 4.306518 43 H 6.831427 5.626116 6.641810 8.315984 9.351586 44 H 7.182071 8.308155 3.713296 4.573596 6.813169 45 H 7.950705 6.658878 7.493763 9.290993 11.200000 46 H 5.620682 5.092316 4.207814 5.937771 9.433592 47 H 9.705386 8.495297 8.826143 10.719879 13.288435 48 H 7.922175 7.343320 6.295847 8.002685 11.857135 41 42 43 44 45 41 H 0.000000 42 H 6.049602 0.000000 43 H 10.460687 7.595455 0.000000 44 H 5.553258 4.165320 9.357846 0.000000 45 H 11.635337 9.351950 2.297304 10.328818 0.000000 46 H 8.421682 7.814613 4.764762 7.318342 4.294074 47 H 13.172888 11.222001 4.718013 11.487156 2.455935 48 H 10.455782 9.999559 6.316586 8.894900 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833373 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6007141899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5585753144 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2498 969. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1349 251. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000410 -0.000002838 -0.000001847 2 9 0.000000265 -0.000001874 -0.000000475 3 9 -0.000000229 0.000001555 0.000000174 4 8 -0.000000132 0.000001461 0.000000501 5 7 0.000000123 -0.000000740 0.000002688 6 7 0.000000181 -0.000000279 -0.000001343 7 7 0.000000019 0.000000525 0.000003347 8 7 0.000000093 -0.000000647 0.000004616 9 7 -0.000000148 0.000001710 -0.000000210 10 6 -0.000000066 0.000000165 0.000000011 11 6 0.000000030 -0.000000395 -0.000001488 12 6 0.000000135 -0.000001097 0.000001197 13 6 -0.000000143 0.000000508 0.000000138 14 6 -0.000000163 0.000000956 -0.000002526 15 6 -0.000000040 -0.000001026 -0.000001430 16 6 0.000000111 -0.000000525 -0.000000143 17 6 -0.000000255 0.000001902 0.000000396 18 6 0.000000216 -0.000001247 -0.000001344 19 6 0.000000092 -0.000000199 -0.000000040 20 6 -0.000000275 0.000002300 0.000000364 21 6 0.000000231 -0.000001467 0.000003340 22 6 0.000000361 -0.000002557 -0.000001740 23 6 -0.000000266 0.000001189 0.000000082 24 6 0.000000017 -0.000000599 -0.000001170 25 6 -0.000000029 0.000000411 0.000004313 26 6 0.000000169 -0.000001401 -0.000001478 27 6 -0.000000080 0.000000774 -0.000000497 28 6 0.000000191 -0.000000776 -0.000001311 29 6 -0.000000186 0.000001401 -0.000000271 30 6 -0.000000085 0.000000580 -0.000000638 31 6 -0.000000370 0.000001139 -0.000000292 32 1 0.000000149 -0.000001153 -0.000001827 33 1 0.000000200 -0.000001204 0.000001295 34 1 0.000000335 -0.000002116 0.000000827 35 1 -0.000000279 0.000001775 -0.000002230 36 1 -0.000000210 0.000001416 -0.000002538 37 1 -0.000000117 0.000000572 -0.000003629 38 1 -0.000000198 0.000001375 0.000001549 39 1 -0.000000408 0.000002738 0.000000572 40 1 0.000000121 -0.000001037 -0.000000319 41 1 -0.000000491 0.000003379 0.000000592 42 1 0.000000411 -0.000002368 0.000002897 43 1 0.000000485 -0.000003534 -0.000001820 44 1 -0.000000132 0.000001304 0.000005283 45 1 0.000000333 -0.000002484 -0.000001978 46 1 -0.000000199 0.000001402 -0.000000263 47 1 0.000000172 -0.000001429 -0.000001532 48 1 -0.000000351 0.000002453 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005283 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000038 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 2.50D-11 DEPred=-1.96D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 5.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.01425813D-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: 0.60158 0.39842 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 -0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 0.00000 -0.00000 0.00000 2.49992 R14 2.56091 0.00000 0.00000 -0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 -0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 -0.00000 0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 0.00000 -0.00000 2.06654 R22 2.06302 0.00000 -0.00000 0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 -0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 0.00000 -0.00000 2.63583 R26 2.06069 0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 0.00000 2.06454 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 0.00000 0.00000 -0.00000 0.00000 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 0.00000 -0.00000 0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 0.00000 0.00000 -0.00000 0.00000 2.04917 R45 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 0.00000 -0.00000 0.00000 2.04757 R47 2.64509 -0.00000 -0.00000 0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 -0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 -0.00000 0.00000 0.00000 2.64407 R50 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 -0.00000 0.00000 -0.00000 2.71260 A1 1.56136 0.00000 0.00000 -0.00000 0.00000 1.56136 A2 1.87569 -0.00000 0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 0.00000 -0.00000 0.00000 -0.00000 2.09721 A4 1.91070 0.00000 -0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 -0.00000 -0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 -0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 0.00000 0.00000 -0.00000 0.00000 1.79173 A8 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 -0.00000 -0.00000 0.00000 0.00000 1.87538 A10 1.90163 -0.00000 -0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 -0.00000 -0.00000 0.00000 0.00000 1.92177 A15 1.94445 -0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 0.00000 0.00000 -0.00000 0.00000 1.95992 A17 1.85630 -0.00000 0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 -0.00000 -0.00000 0.00000 -0.00000 1.92548 A19 1.89944 0.00000 -0.00000 0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 -0.00000 -0.00000 -0.00000 1.87472 A21 1.93250 -0.00000 -0.00000 0.00000 -0.00000 1.93250 A22 1.89715 0.00000 -0.00000 0.00000 -0.00000 1.89715 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 0.00000 0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 0.00000 -0.00000 0.00000 0.00000 1.94837 A26 1.90769 -0.00000 -0.00000 0.00000 0.00000 1.90769 A27 2.14558 -0.00000 -0.00000 0.00000 -0.00000 2.14558 A28 2.10632 0.00000 0.00000 0.00000 0.00000 2.10632 A29 2.03128 0.00000 -0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A31 1.92868 0.00000 0.00000 -0.00000 0.00000 1.92868 A32 1.91882 -0.00000 -0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 -0.00000 -0.00000 0.00000 0.00000 1.90060 A34 1.89820 0.00000 -0.00000 0.00000 0.00000 1.89820 A35 1.89261 0.00000 -0.00000 0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 -0.00000 0.00000 -0.00000 1.98573 A37 2.11377 0.00000 0.00000 -0.00000 0.00000 2.11377 A38 2.18366 0.00000 -0.00000 -0.00000 -0.00000 2.18366 A39 2.08228 -0.00000 -0.00000 -0.00000 -0.00000 2.08228 A40 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13251 0.00000 -0.00000 0.00000 0.00000 2.13251 A43 2.05890 -0.00000 -0.00000 -0.00000 -0.00000 2.05890 A44 2.09175 -0.00000 0.00000 -0.00000 0.00000 2.09175 A45 2.00355 0.00000 0.00000 0.00000 0.00000 2.00355 A46 2.07296 -0.00000 0.00000 0.00000 0.00000 2.07296 A47 2.20659 -0.00000 -0.00000 -0.00000 -0.00000 2.20659 A48 2.04676 -0.00000 -0.00000 0.00000 -0.00000 2.04676 A49 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A50 2.12443 -0.00000 -0.00000 -0.00000 -0.00000 2.12443 A51 2.06676 0.00000 0.00000 0.00000 0.00000 2.06676 A52 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A53 2.09606 -0.00000 -0.00000 0.00000 -0.00000 2.09606 A54 1.92810 0.00000 0.00000 0.00000 0.00000 1.92810 A55 2.14125 -0.00000 -0.00000 -0.00000 -0.00000 2.14125 A56 2.21382 0.00000 -0.00000 0.00000 0.00000 2.21382 A57 1.92114 0.00000 -0.00000 0.00000 -0.00000 1.92114 A58 2.11133 -0.00000 0.00000 -0.00000 0.00000 2.11133 A59 2.25062 -0.00000 -0.00000 -0.00000 -0.00000 2.25062 A60 2.06846 0.00000 0.00000 -0.00000 -0.00000 2.06846 A61 2.08445 0.00000 0.00000 0.00000 0.00000 2.08445 A62 2.13027 -0.00000 -0.00000 -0.00000 -0.00000 2.13027 A63 2.12162 0.00000 -0.00000 0.00000 -0.00000 2.12162 A64 2.08392 -0.00000 -0.00000 -0.00000 -0.00000 2.08392 A65 2.07764 -0.00000 0.00000 0.00000 0.00000 2.07764 A66 2.00330 -0.00000 -0.00000 0.00000 0.00000 2.00330 A67 2.12355 0.00000 0.00000 -0.00000 -0.00000 2.12355 A68 2.15632 0.00000 -0.00000 0.00000 0.00000 2.15632 A69 2.10725 -0.00000 -0.00000 0.00000 -0.00000 2.10725 A70 2.10143 -0.00000 -0.00000 -0.00000 -0.00000 2.10143 A71 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A72 2.10697 0.00000 -0.00000 0.00000 0.00000 2.10697 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.09931 -0.00000 -0.00000 0.00000 0.00000 2.09931 A75 2.08884 -0.00000 -0.00000 -0.00000 -0.00000 2.08884 A76 2.09973 0.00000 -0.00000 0.00000 0.00000 2.09973 A77 2.09460 0.00000 0.00000 -0.00000 -0.00000 2.09460 A78 2.08907 -0.00000 -0.00000 -0.00000 -0.00000 2.08907 A79 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A80 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A81 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A82 2.09249 -0.00000 -0.00000 -0.00000 -0.00000 2.09249 A83 2.09412 -0.00000 -0.00000 0.00000 -0.00000 2.09412 A84 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 A85 3.14090 0.00000 0.00000 -0.00000 0.00000 3.14090 D1 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14068 -0.00000 -0.00000 0.00000 -0.00000 3.14068 D3 -0.00551 0.00000 -0.00000 -0.00000 -0.00000 -0.00551 D4 3.12242 0.00000 -0.00000 -0.00000 -0.00000 3.12242 D5 -2.83878 -0.00000 0.00000 -0.00000 0.00000 -2.83878 D6 -0.75326 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.798549D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708872 2.595365 2 9 0 -3.549899 -0.981883 1.771358 3 9 0 -6.992975 -0.952893 -1.393280 4 8 0 -0.814895 0.231207 -1.270361 5 7 0 -2.111733 2.017692 0.699444 6 7 0 1.553708 -1.055945 0.250851 7 7 0 -1.843998 2.724649 -0.423007 8 7 0 -3.651475 3.571095 0.627000 9 7 0 8.626135 1.001703 -1.667497 10 6 0 -1.512632 -0.224612 -0.138023 11 6 0 -0.879755 -1.584673 0.284824 12 6 0 -1.359983 0.815568 0.999498 13 6 0 -2.998399 -0.432616 -0.467549 14 6 0 -0.817420 -2.562684 -0.892879 15 6 0 0.487349 -1.413736 0.896256 16 6 0 -3.943222 -0.796321 0.490259 17 6 0 -3.470653 -0.255236 -1.767946 18 6 0 2.655985 -0.987361 1.076716 19 6 0 -5.286856 -0.977089 0.213075 20 6 0 -4.810287 -0.426542 -2.099270 21 6 0 -3.195499 2.528515 1.301673 22 6 0 2.413458 -1.305264 2.384418 23 6 0 -5.696580 -0.784501 -1.096950 24 6 0 3.950459 -0.574593 0.500783 25 6 0 -2.794224 3.643732 -0.420064 26 6 0 5.148901 -0.723931 1.209480 27 6 0 3.985174 -0.018224 -0.783542 28 6 0 6.353258 -0.318231 0.657519 29 6 0 5.184393 0.388951 -1.346582 30 6 0 6.374176 0.241646 -0.625179 31 6 0 7.619625 0.661800 -1.202090 32 1 0 -1.533291 -2.001977 1.055950 33 1 0 -0.304799 1.077919 1.097344 34 1 0 -1.724116 0.427686 1.949761 35 1 0 -0.155894 -2.177015 -1.669262 36 1 0 -1.812398 -2.713200 -1.318446 37 1 0 -0.436365 -3.529167 -0.554825 38 1 0 -1.006734 1.179342 -1.369357 39 1 0 -2.756416 0.018066 -2.534805 40 1 0 -5.984387 -1.255968 0.992376 41 1 0 -5.164701 -0.286446 -3.113108 42 1 0 -3.603715 2.118371 2.213973 43 1 0 3.097932 -1.312025 3.219591 44 1 0 -2.863459 4.390518 -1.197663 45 1 0 5.150323 -1.171870 2.197013 46 1 0 3.058064 0.092243 -1.333362 47 1 0 7.277067 -0.438508 1.211742 48 1 0 5.203466 0.821496 -2.340449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446697 0.000000 3 F 8.750550 4.676596 0.000000 4 O 4.602665 4.266602 6.291731 0.000000 5 N 5.071710 3.494964 6.085260 2.958623 0.000000 6 N 2.560235 5.325807 8.703997 3.095339 4.804575 7 N 5.961684 4.632895 6.401383 2.827423 1.353280 8 N 7.155682 4.695688 5.976087 4.775041 2.188404 9 N 9.349483 12.806878 15.743323 9.480739 11.042484 10 C 3.851523 2.893035 5.669235 1.405986 2.467428 11 C 2.835342 3.114934 6.370765 2.391699 3.829715 12 C 3.661856 2.936381 6.370514 2.406420 1.449229 13 C 5.012729 2.370349 4.133316 2.419268 2.855181 14 C 3.921936 4.130803 6.401508 2.819277 5.019023 15 C 1.745798 4.153513 7.836428 3.015941 4.309137 16 C 5.232019 1.352905 3.587928 3.733902 3.364042 17 C 6.248242 3.613997 3.610243 2.745409 3.619514 18 C 2.534929 6.244642 9.960146 4.363563 5.648347 19 C 6.539251 2.333515 2.343459 4.864052 4.391660 20 C 7.395921 4.108375 2.353634 4.133145 4.592306 21 C 5.938538 3.559368 5.814104 4.190497 1.340958 22 C 1.716103 6.003502 10.142788 5.112769 5.861615 23 C 7.494042 3.588090 1.340451 4.989247 4.891875 24 C 3.982463 7.618111 11.112575 5.147315 6.596179 25 C 7.097025 5.173944 6.301240 4.035601 2.088803 26 C 4.707763 8.720744 12.419821 6.529071 7.777754 27 C 4.968325 8.014579 11.034724 4.831135 6.596702 28 C 6.081624 9.987672 13.517785 7.443186 8.781479 29 C 6.286886 9.374891 12.251164 6.001845 7.750643 30 C 6.760764 10.282396 13.442382 7.217971 8.770383 31 C 8.192101 11.674817 14.702785 8.445780 10.007678 32 H 2.776648 2.370466 6.075151 3.303774 4.076694 33 H 3.337918 3.902276 7.420183 2.565764 2.075214 34 H 3.338709 2.313481 6.390837 3.351786 2.059529 35 H 4.386687 4.978502 6.951282 2.528426 5.199197 36 H 4.789372 3.945029 5.471989 3.109157 5.151973 37 H 3.829594 4.646920 7.094316 3.846516 5.928549 38 H 5.213273 4.582868 6.354689 0.972400 2.490742 39 H 6.454325 4.491387 4.493804 2.326748 3.856746 40 H 6.945963 2.570733 2.607769 5.835693 5.079380 41 H 8.348582 5.191265 2.597027 4.752315 5.400483 42 H 5.815971 3.132153 5.825120 4.845564 2.128366 43 H 2.453220 6.811756 11.101079 6.152352 6.676733 44 H 8.044314 6.176486 6.755976 4.637000 3.129602 45 H 4.442048 8.712700 12.664827 7.040961 8.071771 46 H 4.895420 7.379580 10.105409 3.875963 5.879325 47 H 6.783431 10.855027 14.514986 8.490535 9.718279 48 H 7.107696 9.837710 12.361180 6.141189 8.011491 6 7 8 9 10 6 N 0.000000 7 N 5.127513 0.000000 8 N 6.974591 2.255207 0.000000 9 N 7.611386 10.683679 12.751714 0.000000 10 C 3.200747 2.981469 4.423494 10.326555 0.000000 11 C 2.490471 4.472253 5.863571 10.043049 1.558557 12 C 3.542968 2.429482 3.603141 10.337797 1.548945 13 C 4.650410 3.361986 4.201696 11.773994 1.536020 14 C 3.033253 5.406527 6.925688 10.123518 2.553372 15 C 1.296797 4.929692 6.484667 8.868314 2.546306 16 C 5.508262 4.199764 4.379284 12.879345 2.574753 17 C 5.473653 3.651655 4.517663 12.162329 2.547829 18 C 1.379048 6.023126 7.795244 6.865112 4.408486 19 C 6.841123 5.095168 4.850957 14.178275 3.864487 20 C 6.813196 4.640984 4.975590 13.519014 3.842108 21 C 6.042148 2.199896 1.322903 12.284061 3.533338 22 C 2.313749 6.499828 7.978146 7.767719 4.790063 23 C 7.379493 5.254590 5.111328 14.444937 4.328791 24 C 2.457353 6.731576 8.659795 5.389628 5.511436 25 C 6.437516 1.321988 1.355175 11.788172 4.084863 26 C 3.735588 7.966076 9.809850 4.831766 6.814772 27 C 2.838814 6.452332 8.555188 4.833234 5.539419 28 C 4.872914 8.810317 10.734174 3.509116 7.906572 29 C 4.221539 7.463696 9.596542 3.510561 6.832804 30 C 5.068342 8.587466 10.637992 2.595271 7.915583 31 C 6.469702 9.717124 11.783347 1.159827 9.236671 32 H 3.327569 4.962343 5.977444 10.938610 2.141268 33 H 2.953637 2.718883 4.199690 9.349424 2.163696 34 H 3.978892 3.304609 3.917325 10.979151 2.197512 35 H 2.804705 5.331901 7.108634 9.339608 2.827952 36 H 4.066921 5.511172 6.830763 11.085364 2.770619 37 H 3.275107 6.411631 7.883359 10.192925 3.500308 38 H 3.765295 1.996138 4.086635 9.639119 1.934735 39 H 5.243143 3.552153 4.839644 11.457846 2.711172 40 H 7.577119 5.915356 5.373687 15.021297 4.726319 41 H 7.552838 5.227849 5.582014 13.926100 4.710898 42 H 6.366250 3.227668 2.152016 12.879518 3.923529 43 H 3.356132 7.347512 8.724728 7.732916 5.806319 44 H 7.160553 2.101074 2.149841 11.988143 4.924123 45 H 4.091042 8.424245 10.120885 5.633837 7.123529 46 H 2.468027 5.638131 7.807903 5.651741 4.735028 47 H 5.836213 9.791415 11.655551 3.490588 8.895304 48 H 4.853902 7.547539 9.735299 3.492850 7.144998 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909994 3.078111 0.000000 15 C 1.507329 2.897083 3.869496 2.494696 0.000000 16 C 3.169942 3.087172 1.393689 3.847564 4.491770 17 C 3.562867 3.641469 1.394819 3.623493 4.909773 18 C 3.672238 4.402785 5.887661 4.292492 2.217508 19 C 4.449366 4.387758 2.448824 4.869611 5.830853 20 C 4.740702 4.801021 2.438337 4.686307 6.165442 21 C 4.828558 2.528758 3.455039 6.032548 5.410090 22 C 3.915560 4.544753 6.179274 4.770781 2.436449 23 C 5.074581 5.075568 2.792874 5.197093 6.527617 24 C 4.939419 5.511991 7.017439 5.350464 3.585204 25 C 5.612333 3.474294 4.081734 6.530767 6.170851 26 C 6.159591 6.691765 8.323208 6.587709 4.722712 27 C 5.221369 5.696063 7.002989 5.436096 4.123585 28 C 7.352500 7.803623 9.419785 7.672022 5.972103 29 C 6.582595 6.965267 8.270777 6.703712 5.508377 30 C 7.535453 7.923772 9.398119 7.723664 6.301570 31 C 8.916110 9.246837 10.699520 9.037513 7.718825 32 H 1.093566 2.823434 2.632582 2.150535 2.110572 33 H 2.842562 1.091703 3.462093 4.180641 2.622266 34 H 2.744914 1.089057 2.864839 4.224336 3.064520 35 H 2.166401 4.186605 3.544979 1.090471 2.752861 36 H 2.171144 4.246145 2.707709 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726524 38 H 3.223696 2.422517 2.716320 3.776987 3.753577 39 H 3.747124 3.882954 2.129605 3.621588 4.933989 40 H 5.163908 5.067191 3.424239 5.653251 6.474373 41 H 5.620685 5.709977 3.422457 5.386049 7.020787 42 H 4.985390 2.864713 3.750267 6.271224 5.563179 43 H 4.950675 5.415576 7.178691 5.814339 3.496194 44 H 6.468057 4.457379 4.879948 7.254391 7.021522 45 H 6.339457 6.911442 8.605118 6.862635 4.847039 46 H 4.575695 5.048224 6.140509 4.718267 3.721255 47 H 8.288945 8.730199 10.411784 8.629152 6.866649 48 H 7.048921 7.364384 8.505948 7.056856 6.141196 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627968 6.794395 0.000000 19 C 1.383786 2.782825 7.989663 0.000000 20 C 2.755757 1.390590 8.133058 2.424285 0.000000 21 C 3.503144 4.153017 6.830217 4.224699 4.786055 22 C 6.652385 7.277873 1.367467 8.007326 8.547403 23 C 2.365087 2.384347 8.633152 1.386047 1.385025 24 C 7.896801 7.766725 1.475716 9.250555 9.139631 25 C 4.675783 4.180466 7.306994 5.288295 4.842662 26 C 9.120812 9.131345 2.510309 10.486275 10.498652 27 C 8.067680 7.524266 2.483250 9.374605 8.902696 28 C 10.308930 10.119095 3.780646 11.667215 11.499407 29 C 9.385744 8.689208 3.762905 10.674533 10.056102 30 C 10.429299 9.923380 4.269877 11.754474 11.300957 31 C 11.776655 11.142505 5.705297 13.086861 12.509682 32 H 2.753431 3.844329 4.310442 3.981217 4.814157 33 H 4.137565 4.473234 3.609993 5.461309 5.725484 34 H 2.924511 4.163907 4.685067 4.205067 5.162248 35 H 4.573150 3.832832 4.106377 5.595516 4.991236 36 H 3.389137 2.998907 5.355536 4.175105 3.850433 37 H 4.567131 4.625709 4.322653 5.534441 5.580572 38 H 3.998046 2.878851 4.908502 5.047151 4.192690 39 H 3.350037 1.083006 6.583924 3.865787 2.146102 40 H 2.151686 3.865191 8.644958 1.082420 3.409506 41 H 3.838781 2.163384 8.899946 3.399324 1.083099 42 H 3.403217 4.637608 7.079744 4.051967 5.151356 43 H 7.569217 8.314964 2.211930 8.913809 9.571535 44 H 5.560419 4.719846 8.034840 6.055926 5.273245 45 H 9.259946 9.533223 2.740589 10.625849 10.873238 46 H 7.289248 6.552385 2.671270 8.554101 7.922544 47 H 11.249153 11.154623 4.655520 12.615054 12.532640 48 H 9.710414 8.759421 4.630188 10.945422 10.094109 21 22 23 24 25 21 C 0.000000 22 C 6.879723 0.000000 23 C 4.794255 8.841030 0.000000 24 C 7.831693 2.538569 9.780704 0.000000 25 C 2.090241 7.712174 5.337705 8.008306 0.000000 26 C 8.956334 3.033328 11.088180 1.400292 9.210057 27 C 7.899118 3.763341 9.717086 1.400087 7.713772 28 C 9.984872 4.413438 12.185818 2.421515 10.026703 29 C 9.045085 4.946595 10.946911 2.421522 8.666623 30 C 10.026026 5.209404 12.123477 2.794359 9.781402 31 C 11.257014 6.620918 13.394930 4.229802 10.860559 32 H 4.832047 4.222210 4.842541 5.693605 5.970142 33 H 3.240699 3.837322 6.111860 4.603683 3.883705 34 H 2.645462 4.506835 5.150952 5.941792 4.135717 35 H 6.340952 4.877893 5.741588 4.913144 6.511711 36 H 6.021094 5.792351 4.342327 6.410441 6.494741 37 H 6.910493 4.659011 5.957931 5.393333 7.551697 38 H 3.707474 5.653477 5.091713 5.580992 3.188965 39 H 4.605835 7.257930 3.369882 7.385676 4.197501 40 H 4.711250 8.512579 2.161110 9.970311 6.014913 41 H 5.593931 9.417498 2.143793 9.809657 5.321461 42 H 1.080347 6.925077 4.875343 8.200769 3.149627 43 H 7.618099 1.079845 9.810924 2.943216 8.516109 44 H 3.134324 8.550970 5.900639 8.600379 1.080344 45 H 9.173180 2.746515 11.342643 2.161853 9.651681 46 H 7.210124 4.023733 8.801611 2.145956 6.906263 47 H 10.885125 5.077512 13.182006 3.404454 10.989012 48 H 9.312443 5.884864 11.087675 3.404658 8.695743 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805047 6.145930 8.074119 7.524358 8.389760 33 H 5.744744 4.810730 6.817067 6.048030 6.948031 34 H 7.008039 6.345532 8.214028 7.654729 8.499839 35 H 6.208016 4.753243 7.158076 5.933546 7.041438 36 H 7.668591 6.415672 8.736032 7.653706 8.731078 37 H 6.494407 5.650579 7.607816 6.897206 7.785079 38 H 6.940079 5.166864 7.779489 6.241417 7.477360 39 H 8.778626 6.965434 9.658685 8.037778 9.330829 40 H 11.148108 10.201864 12.377761 11.529012 12.553621 41 H 11.191360 9.445582 12.119489 10.520480 11.815851 42 H 9.257212 8.434534 10.368264 9.638427 10.542352 43 H 2.931361 4.299557 4.260162 5.300620 5.284877 44 H 9.805603 8.155506 10.514842 8.989028 10.142720 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261782 3.316122 0.000000 34 H 9.863796 2.595876 1.778730 0.000000 35 H 8.290707 3.058536 4.274445 4.726639 0.000000 36 H 10.018344 2.494292 4.741464 4.533666 1.776111 37 H 9.103963 2.475913 4.896142 4.856741 1.774527 38 H 8.643489 4.034869 2.566635 3.477955 3.475486 39 H 10.481067 4.297689 4.508462 4.620040 3.511448 40 H 13.912680 4.513627 6.141317 4.679870 6.473328 41 H 12.961101 5.788889 6.573283 6.162812 5.545006 42 H 11.821778 4.754466 3.634866 2.541873 6.739238 43 H 6.625176 5.158061 4.668441 5.281213 5.936031 44 H 11.126473 6.907395 4.773585 5.187333 7.119397 45 H 4.584070 6.830944 6.002431 7.062409 6.641862 46 H 4.598855 5.583467 4.264825 5.810393 3.948657 47 H 2.674810 8.949363 7.732873 9.072831 8.159136 48 H 2.675666 8.055521 6.498089 8.157965 6.177727 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975370 4.812363 0.000000 39 H 3.135365 4.678228 2.401711 0.000000 40 H 4.986874 6.192076 6.023748 4.948128 0.000000 41 H 4.510863 6.278312 4.741085 2.495395 4.297308 42 H 6.247470 7.042232 4.523974 5.261188 4.306514 43 H 6.831427 5.626116 6.641810 8.315985 9.351585 44 H 7.182070 8.308154 3.713295 4.573592 6.813169 45 H 7.950700 6.658870 7.493767 9.290994 11.200000 46 H 5.620688 5.092324 4.207810 5.937773 9.433592 47 H 9.705382 8.495291 8.826147 10.719881 13.288436 48 H 7.922179 7.343325 6.295845 8.002687 11.857135 41 42 43 44 45 41 H 0.000000 42 H 6.049597 0.000000 43 H 10.460687 7.595456 0.000000 44 H 5.553255 4.165320 9.357847 0.000000 45 H 11.635337 9.351960 2.297307 10.328828 0.000000 46 H 8.421684 7.814607 4.764759 7.318334 4.294074 47 H 13.172890 11.222010 4.718014 11.487166 2.455935 48 H 10.455784 9.999555 6.316584 8.894895 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833375 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6007563007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5586174165 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2445 879. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2340 1726. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 2 cycles NFock= 2 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000403 -0.000002813 -0.000001853 2 9 0.000000243 -0.000001888 -0.000000461 3 9 -0.000000231 0.000001546 0.000000162 4 8 -0.000000184 0.000001399 0.000000482 5 7 0.000000011 -0.000000686 0.000002648 6 7 0.000000179 -0.000000265 -0.000001334 7 7 -0.000000118 0.000000389 0.000003309 8 7 0.000000096 -0.000000638 0.000004633 9 7 -0.000000210 0.000001704 -0.000000183 10 6 -0.000000047 0.000000162 0.000000032 11 6 0.000000007 -0.000000360 -0.000001495 12 6 0.000000152 -0.000001071 0.000001217 13 6 -0.000000154 0.000000498 0.000000090 14 6 -0.000000170 0.000000959 -0.000002537 15 6 -0.000000025 -0.000001057 -0.000001424 16 6 0.000000174 -0.000000494 -0.000000126 17 6 -0.000000220 0.000001897 0.000000431 18 6 0.000000250 -0.000001202 -0.000001305 19 6 0.000000075 -0.000000200 -0.000000042 20 6 -0.000000257 0.000002304 0.000000347 21 6 0.000000339 -0.000001536 0.000003380 22 6 0.000000359 -0.000002621 -0.000001775 23 6 -0.000000270 0.000001217 0.000000099 24 6 -0.000000006 -0.000000598 -0.000001180 25 6 0.000000123 0.000000496 0.000004336 26 6 0.000000143 -0.000001358 -0.000001480 27 6 -0.000000085 0.000000732 -0.000000506 28 6 0.000000138 -0.000000749 -0.000001221 29 6 -0.000000232 0.000001329 -0.000000306 30 6 -0.000000107 0.000000581 -0.000000638 31 6 -0.000000210 0.000001176 -0.000000364 32 1 0.000000160 -0.000001149 -0.000001822 33 1 0.000000201 -0.000001214 0.000001312 34 1 0.000000316 -0.000002109 0.000000830 35 1 -0.000000275 0.000001779 -0.000002233 36 1 -0.000000215 0.000001418 -0.000002538 37 1 -0.000000114 0.000000573 -0.000003638 38 1 -0.000000196 0.000001400 0.000001524 39 1 -0.000000396 0.000002721 0.000000558 40 1 0.000000125 -0.000001030 -0.000000314 41 1 -0.000000494 0.000003373 0.000000591 42 1 0.000000392 -0.000002344 0.000002908 43 1 0.000000487 -0.000003535 -0.000001815 44 1 -0.000000151 0.000001308 0.000005277 45 1 0.000000335 -0.000002429 -0.000001948 46 1 -0.000000183 0.000001349 -0.000000292 47 1 0.000000185 -0.000001373 -0.000001498 48 1 -0.000000339 0.000002412 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005277 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000063 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -1.23D-11 DEPred=-4.80D-12 R= 2.56D+00 Trust test= 2.56D+00 RLast= 1.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-7.89516393D-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: 0.41878 0.58122 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 -0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 -0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 -0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 -0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 -0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 -0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 -0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.491802D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758883 -1.708875 2.595363 2 9 0 -3.549899 -0.981875 1.771359 3 9 0 -6.992976 -0.952891 -1.393278 4 8 0 -0.814895 0.231206 -1.270364 5 7 0 -2.111731 2.017691 0.699444 6 7 0 1.553707 -1.055947 0.250850 7 7 0 -1.844001 2.724648 -0.423008 8 7 0 -3.651472 3.571096 0.627008 9 7 0 8.626134 1.001708 -1.667493 10 6 0 -1.512632 -0.224612 -0.138026 11 6 0 -0.879755 -1.584674 0.284821 12 6 0 -1.359980 0.815567 0.999495 13 6 0 -2.998399 -0.432615 -0.467550 14 6 0 -0.817420 -2.562685 -0.892883 15 6 0 0.487349 -1.413738 0.896254 16 6 0 -3.943222 -0.796315 0.490260 17 6 0 -3.470653 -0.255240 -1.767948 18 6 0 2.655984 -0.987363 1.076715 19 6 0 -5.286857 -0.977083 0.213077 20 6 0 -4.810288 -0.426546 -2.099270 21 6 0 -3.195493 2.528516 1.301679 22 6 0 2.413456 -1.305267 2.384416 23 6 0 -5.696580 -0.784500 -1.096949 24 6 0 3.950458 -0.574594 0.500783 25 6 0 -2.794226 3.643732 -0.420061 26 6 0 5.148900 -0.723926 1.209483 27 6 0 3.985174 -0.018229 -0.783544 28 6 0 6.353257 -0.318225 0.657523 29 6 0 5.184393 0.388947 -1.346583 30 6 0 6.374175 0.241648 -0.625177 31 6 0 7.619624 0.661804 -1.202087 32 1 0 -1.533292 -2.001978 1.055946 33 1 0 -0.304795 1.077918 1.097339 34 1 0 -1.724111 0.427684 1.949760 35 1 0 -0.155894 -2.177016 -1.669265 36 1 0 -1.812398 -2.713200 -1.318450 37 1 0 -0.436366 -3.529167 -0.554829 38 1 0 -1.006737 1.179340 -1.369361 39 1 0 -2.756416 0.018058 -2.534808 40 1 0 -5.984388 -1.255958 0.992379 41 1 0 -5.164701 -0.286454 -3.113109 42 1 0 -3.603704 2.118373 2.213982 43 1 0 3.097930 -1.312028 3.219590 44 1 0 -2.863464 4.390518 -1.197659 45 1 0 5.150321 -1.171861 2.197017 46 1 0 3.058065 0.092234 -1.333366 47 1 0 7.277064 -0.438497 1.211748 48 1 0 5.203468 0.821489 -2.340452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446697 0.000000 3 F 8.750548 4.676596 0.000000 4 O 4.602666 4.266601 6.291731 0.000000 5 N 5.071709 3.494957 6.085261 2.958624 0.000000 6 N 2.560235 5.325808 8.703997 3.095340 4.804574 7 N 5.961686 4.632887 6.401379 2.827423 1.353280 8 N 7.155679 4.695679 5.976091 4.775045 2.188404 9 N 9.349483 12.806876 15.743324 9.480739 11.042480 10 C 3.851523 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114937 6.370764 2.391699 3.829715 12 C 3.661855 2.936378 6.370515 2.406420 1.449229 13 C 5.012728 2.370349 4.133316 2.419268 2.855181 14 C 3.921936 4.130809 6.401509 2.819277 5.019023 15 C 1.745798 4.153514 7.836427 3.015943 4.309136 16 C 5.232018 1.352905 3.587928 3.733902 3.364038 17 C 6.248240 3.613997 3.610243 2.745409 3.619518 18 C 2.534929 6.244642 9.960145 4.363564 5.648345 19 C 6.539249 2.333515 2.343459 4.864052 4.391657 20 C 7.395918 4.108375 2.353634 4.133145 4.592309 21 C 5.938534 3.559360 5.814110 4.190499 1.340958 22 C 1.716103 6.003501 10.142786 5.112770 5.861613 23 C 7.494040 3.588090 1.340451 4.989247 4.891876 24 C 3.982463 7.618109 11.112575 5.147316 6.596177 25 C 7.097025 5.173934 6.301238 4.035604 2.088803 26 C 4.707763 8.720742 12.419820 6.529071 7.777748 27 C 4.968325 8.014578 11.034724 4.831136 6.596702 28 C 6.081624 9.987670 13.517785 7.443186 8.781474 29 C 6.286886 9.374890 12.251164 6.001846 7.750643 30 C 6.760764 10.282395 13.442382 7.217971 8.770380 31 C 8.192101 11.674815 14.702785 8.445780 10.007674 32 H 2.776648 2.370471 6.075149 3.303774 4.076694 33 H 3.337919 3.902274 7.420183 2.565763 2.075214 34 H 3.338705 2.313479 6.390840 3.351786 2.059529 35 H 4.386687 4.978507 6.951284 2.528426 5.199197 36 H 4.789372 3.945037 5.471990 3.109156 5.151973 37 H 3.829594 4.646928 7.094316 3.846515 5.928549 38 H 5.213275 4.582865 6.354687 0.972400 2.490744 39 H 6.454323 4.491387 4.493804 2.326747 3.856752 40 H 6.945962 2.570733 2.607769 5.835693 5.079376 41 H 8.348580 5.191265 2.597027 4.752314 5.400488 42 H 5.815965 3.132147 5.825131 4.845567 2.128366 43 H 2.453220 6.811754 11.101077 6.152353 6.676731 44 H 8.044315 6.176477 6.755972 4.637003 3.129602 45 H 4.442048 8.712698 12.664826 7.040961 8.071764 46 H 4.895420 7.379581 10.105410 3.875965 5.879328 47 H 6.783431 10.855025 14.514986 8.490535 9.718272 48 H 7.107696 9.837710 12.361181 6.141190 8.011492 6 7 8 9 10 6 N 0.000000 7 N 5.127515 0.000000 8 N 6.974590 2.255207 0.000000 9 N 7.611386 10.683679 12.751709 0.000000 10 C 3.200746 2.981468 4.423496 10.326553 0.000000 11 C 2.490471 4.472253 5.863572 10.043049 1.558557 12 C 3.542966 2.429482 3.603141 10.337792 1.548945 13 C 4.650410 3.361983 4.201698 11.773993 1.536020 14 C 3.033254 5.406527 6.925690 10.123519 2.553372 15 C 1.296797 4.929694 6.484666 8.868314 2.546306 16 C 5.508263 4.199758 4.379281 12.879344 2.574753 17 C 5.473652 3.651656 4.517672 12.162330 2.547829 18 C 1.379048 6.023127 7.795241 6.865112 4.408486 19 C 6.841123 5.095161 4.850954 14.178275 3.864487 20 C 6.813196 4.640984 4.975599 13.519015 3.842108 21 C 6.042145 2.199896 1.322903 12.284054 3.533339 22 C 2.313749 6.499830 7.978142 7.767719 4.790062 23 C 7.379493 5.254586 5.111332 14.444937 4.328791 24 C 2.457353 6.731578 8.659792 5.389628 5.511435 25 C 6.437517 1.321988 1.355175 11.788172 4.084864 26 C 3.735589 7.966075 9.809843 4.831766 6.814770 27 C 2.838813 6.452336 8.555189 4.833234 5.539418 28 C 4.872914 8.810316 10.734167 3.509116 7.906571 29 C 4.221539 7.463700 9.596543 3.510561 6.832804 30 C 5.068342 8.587467 10.637988 2.595271 7.915582 31 C 6.469702 9.717124 11.783343 1.159827 9.236669 32 H 3.327569 4.962342 5.977444 10.938610 2.141267 33 H 2.953635 2.718884 4.199689 9.349417 2.163696 34 H 3.978888 3.304609 3.917324 10.979143 2.197513 35 H 2.804705 5.331901 7.108637 9.339609 2.827952 36 H 4.066922 5.511170 6.830767 11.085365 2.770619 37 H 3.275107 6.411631 7.883361 10.192927 3.500308 38 H 3.765298 1.996139 4.086638 9.639120 1.934735 39 H 5.243142 3.552158 4.839657 11.457846 2.711172 40 H 7.577120 5.915348 5.373681 15.021295 4.726319 41 H 7.552837 5.227850 5.582027 13.926101 4.710898 42 H 6.366246 3.227668 2.152016 12.879508 3.923532 43 H 3.356131 7.347514 8.724724 7.732916 5.806318 44 H 7.160556 2.101074 2.149842 11.988146 4.924124 45 H 4.091043 8.424242 10.120875 5.633837 7.123527 46 H 2.468025 5.638139 7.807908 5.651741 4.735029 47 H 5.836213 9.791412 11.655542 3.490588 8.895302 48 H 4.853901 7.547544 9.735302 3.492850 7.144998 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078112 0.000000 15 C 1.507330 2.897081 3.869496 2.494696 0.000000 16 C 3.169944 3.087171 1.393689 3.847568 4.491770 17 C 3.562865 3.641471 1.394819 3.623490 4.909772 18 C 3.672238 4.402782 5.887661 4.292493 2.217508 19 C 4.449367 4.387757 2.448824 4.869614 5.830853 20 C 4.740700 4.801023 2.438337 4.686304 6.165441 21 C 4.828559 2.528758 3.455042 6.032550 5.410088 22 C 3.915560 4.544751 6.179273 4.770781 2.436449 23 C 5.074581 5.075569 2.792875 5.197094 6.527616 24 C 4.939419 5.511988 7.017438 5.350465 3.585204 25 C 5.612333 3.474294 4.081733 6.530768 6.170852 26 C 6.159591 6.691759 8.323207 6.587712 4.722712 27 C 5.221368 5.696061 7.002989 5.436094 4.123584 28 C 7.352500 7.803617 9.419784 7.672025 5.972103 29 C 6.582594 6.965264 8.270777 6.703711 5.508377 30 C 7.535453 7.923768 9.398118 7.723664 6.301570 31 C 8.916109 9.246832 10.699520 9.037514 7.718825 32 H 1.093567 2.823435 2.632581 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180641 2.622265 34 H 2.744913 1.089057 2.864841 4.224336 3.064517 35 H 2.166401 4.186604 3.544981 1.090471 2.752861 36 H 2.171144 4.246145 2.707710 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223696 2.422518 2.716318 3.776986 3.753579 39 H 3.747121 3.882957 2.129605 3.621582 4.933987 40 H 5.163910 5.067190 3.424239 5.653256 6.474373 41 H 5.620682 5.709980 3.422457 5.386045 7.020785 42 H 4.985391 2.864713 3.750273 6.271227 5.563176 43 H 4.950675 5.415574 7.178690 5.814339 3.496193 44 H 6.468057 4.457379 4.879947 7.254392 7.021524 45 H 6.339458 6.911435 8.605117 6.862638 4.847040 46 H 4.575694 5.048225 6.140510 4.718263 3.721255 47 H 8.288946 8.730192 10.411783 8.629156 6.866649 48 H 7.048920 7.364382 8.505948 7.056853 6.141195 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627967 6.794394 0.000000 19 C 1.383786 2.782825 7.989663 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503142 4.153026 6.830212 4.224699 4.786064 22 C 6.652384 7.277872 1.367467 8.007324 8.547401 23 C 2.365087 2.384347 8.633152 1.386048 1.385025 24 C 7.896800 7.766725 1.475716 9.250555 9.139631 25 C 4.675777 4.180471 7.306994 5.288289 4.842666 26 C 9.120811 9.131344 2.510309 10.486273 10.498652 27 C 8.067680 7.524266 2.483250 9.374605 8.902696 28 C 10.308929 10.119094 3.780647 11.667214 11.499407 29 C 9.385744 8.689208 3.762905 10.674533 10.056103 30 C 10.429298 9.923380 4.269877 11.754473 11.300957 31 C 11.776653 11.142505 5.705297 13.086860 12.509683 32 H 2.753432 3.844326 4.310442 3.981218 4.814154 33 H 4.137565 4.473235 3.609990 5.461308 5.725485 34 H 2.924512 4.163910 4.685061 4.205069 5.162251 35 H 4.573154 3.832830 4.106378 5.595519 4.991236 36 H 3.389142 2.998903 5.355536 4.175110 3.850430 37 H 4.567135 4.625705 4.322654 5.534444 5.580569 38 H 3.998044 2.878850 4.908505 5.047148 4.192689 39 H 3.350037 1.083006 6.583923 3.865787 2.146102 40 H 2.151686 3.865191 8.644957 1.082420 3.409506 41 H 3.838781 2.163384 8.899945 3.399324 1.083099 42 H 3.403218 4.637618 7.079737 4.051971 5.151368 43 H 7.569215 8.314963 2.211930 8.913807 9.571533 44 H 5.560412 4.719849 8.034842 6.055918 5.273246 45 H 9.259945 9.533222 2.740589 10.625848 10.873238 46 H 7.289249 6.552386 2.671270 8.554101 7.922545 47 H 11.249151 11.154622 4.655520 12.615052 12.532640 48 H 9.710414 8.759422 4.630188 10.945423 10.094110 21 22 23 24 25 21 C 0.000000 22 C 6.879718 0.000000 23 C 4.794260 8.841029 0.000000 24 C 7.831688 2.538569 9.780703 0.000000 25 C 2.090242 7.712174 5.337703 8.008307 0.000000 26 C 8.956326 3.033328 11.088180 1.400292 9.210054 27 C 7.899116 3.763341 9.717086 1.400087 7.713776 28 C 9.984863 4.413438 12.185818 2.421515 10.026701 29 C 9.045083 4.946596 10.946912 2.421522 8.666627 30 C 10.026020 5.209404 12.123477 2.794359 9.781402 31 C 11.257008 6.620918 13.394930 4.229802 10.860559 32 H 4.832047 4.222210 4.842539 5.693605 5.970142 33 H 3.240698 3.837321 6.111861 4.603678 3.883705 34 H 2.645461 4.506829 5.150955 5.941786 4.135717 35 H 6.340954 4.877893 5.741590 4.913145 6.511713 36 H 6.021097 5.792352 4.342329 6.410441 6.494742 37 H 6.910494 4.659011 5.957931 5.393334 7.551698 38 H 3.707477 5.653480 5.091710 5.580995 3.188968 39 H 4.605847 7.257929 3.369882 7.385676 4.197511 40 H 4.711247 8.512578 2.161110 9.970310 6.014905 41 H 5.593943 9.417496 2.143793 9.809657 5.321468 42 H 1.080347 6.925068 4.875352 8.200761 3.149627 43 H 7.618092 1.079845 9.810922 2.943216 8.516109 44 H 3.134324 8.550971 5.900635 8.600382 1.080344 45 H 9.173169 2.746515 11.342642 2.161853 9.651676 46 H 7.210126 4.023733 8.801612 2.145956 6.906271 47 H 10.885114 5.077512 13.182005 3.404454 10.989007 48 H 9.312443 5.884865 11.087675 3.404658 8.695749 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805047 6.145929 8.074120 7.524358 8.389760 33 H 5.744738 4.810727 6.817060 6.048026 6.948025 34 H 7.008030 6.345527 8.214020 7.654724 8.499832 35 H 6.208018 4.753241 7.158078 5.933544 7.041438 36 H 7.668593 6.415671 8.736034 7.653704 8.731079 37 H 6.494410 5.650577 7.607820 6.897205 7.785080 38 H 6.940081 5.166868 7.779490 6.241420 7.477361 39 H 8.778626 6.965434 9.658685 8.037778 9.330829 40 H 11.148107 10.201864 12.377760 11.529012 12.553621 41 H 11.191360 9.445582 12.119489 10.520481 11.815852 42 H 9.257200 8.434530 10.368251 9.638422 10.542343 43 H 2.931360 4.299558 4.260162 5.300621 5.284877 44 H 9.805603 8.155512 10.514842 8.989035 10.142723 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261776 3.316124 0.000000 34 H 9.863789 2.595877 1.778730 0.000000 35 H 8.290708 3.058536 4.274443 4.726638 0.000000 36 H 10.018345 2.494292 4.741463 4.533668 1.776111 37 H 9.103964 2.475914 4.896142 4.856740 1.774528 38 H 8.643491 4.034869 2.566636 3.477956 3.475486 39 H 10.481067 4.297685 4.508463 4.620043 3.511443 40 H 13.912679 4.513629 6.141316 4.679871 6.473333 41 H 12.961102 5.788885 6.573284 6.162816 5.545003 42 H 11.821769 4.754466 3.634864 2.541872 6.739241 43 H 6.625176 5.158061 4.668440 5.281207 5.936032 44 H 11.126476 6.907395 4.773586 5.187332 7.119399 45 H 4.584070 6.830945 6.002424 7.062400 6.641866 46 H 4.598855 5.583466 4.264825 5.810391 3.948652 47 H 2.674810 8.949364 7.732865 9.072821 8.159139 48 H 2.675666 8.055521 6.498086 8.157961 6.177724 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975368 4.812362 0.000000 39 H 3.135358 4.678222 2.401712 0.000000 40 H 4.986881 6.192082 6.023745 4.948128 0.000000 41 H 4.510857 6.278307 4.741084 2.495395 4.297308 42 H 6.247475 7.042233 4.523977 5.261200 4.306516 43 H 6.831428 5.626117 6.641813 8.315984 9.351583 44 H 7.182070 8.308155 3.713298 4.573601 6.813158 45 H 7.950704 6.658875 7.493768 9.290994 11.199998 46 H 5.620684 5.092319 4.207815 5.937774 9.433592 47 H 9.705385 8.495296 8.826148 10.719881 13.288434 48 H 7.922176 7.343323 6.295848 8.002688 11.857135 41 42 43 44 45 41 H 0.000000 42 H 6.049611 0.000000 43 H 10.460686 7.595446 0.000000 44 H 5.553260 4.165320 9.357849 0.000000 45 H 11.635337 9.351945 2.297305 10.328825 0.000000 46 H 8.421685 7.814607 4.764761 7.318345 4.294074 47 H 13.172890 11.221995 4.718014 11.487164 2.455935 48 H 10.455786 9.999552 6.316585 8.894904 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833375 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6008516018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5587127178 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1458 489. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000426 -0.000002797 -0.000001862 2 9 0.000000247 -0.000001942 -0.000000469 3 9 -0.000000233 0.000001542 0.000000154 4 8 -0.000000190 0.000001402 0.000000470 5 7 -0.000000010 -0.000000643 0.000002676 6 7 0.000000159 -0.000000276 -0.000001366 7 7 0.000000032 0.000000502 0.000003485 8 7 -0.000000064 -0.000000701 0.000004532 9 7 -0.000000311 0.000001632 -0.000000154 10 6 -0.000000074 0.000000184 0.000000052 11 6 0.000000026 -0.000000357 -0.000001507 12 6 0.000000135 -0.000001025 0.000001209 13 6 -0.000000151 0.000000469 0.000000084 14 6 -0.000000173 0.000000948 -0.000002545 15 6 -0.000000021 -0.000001052 -0.000001388 16 6 0.000000207 -0.000000505 -0.000000123 17 6 -0.000000235 0.000001956 0.000000431 18 6 0.000000274 -0.000001211 -0.000001274 19 6 0.000000046 -0.000000268 -0.000000081 20 6 -0.000000261 0.000002355 0.000000350 21 6 0.000000373 -0.000001640 0.000003290 22 6 0.000000349 -0.000002606 -0.000001768 23 6 -0.000000255 0.000001194 0.000000124 24 6 0.000000038 -0.000000608 -0.000001156 25 6 0.000000176 0.000000480 0.000004323 26 6 0.000000072 -0.000001440 -0.000001525 27 6 -0.000000133 0.000000804 -0.000000420 28 6 0.000000115 -0.000000935 -0.000001105 29 6 -0.000000374 0.000001442 -0.000000350 30 6 -0.000000191 0.000000547 -0.000000608 31 6 0.000000139 0.000001320 -0.000000511 32 1 0.000000157 -0.000001154 -0.000001812 33 1 0.000000193 -0.000001221 0.000001311 34 1 0.000000320 -0.000002108 0.000000822 35 1 -0.000000278 0.000001777 -0.000002227 36 1 -0.000000218 0.000001417 -0.000002536 37 1 -0.000000114 0.000000574 -0.000003635 38 1 -0.000000171 0.000001407 0.000001532 39 1 -0.000000404 0.000002772 0.000000572 40 1 0.000000137 -0.000001065 -0.000000321 41 1 -0.000000505 0.000003407 0.000000597 42 1 0.000000345 -0.000002358 0.000002896 43 1 0.000000478 -0.000003534 -0.000001823 44 1 -0.000000149 0.000001320 0.000005286 45 1 0.000000356 -0.000002480 -0.000001999 46 1 -0.000000189 0.000001429 -0.000000270 47 1 0.000000236 -0.000001448 -0.000001527 48 1 -0.000000332 0.000002493 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005286 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000509 RMS 0.000000107 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -5.00D-12 DEPred=-6.49D-12 R= 7.71D-01 Trust test= 7.71D-01 RLast= 1.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-2.42966575D-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: 0.41624 0.58376 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 -0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 -0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 -0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 -0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 -0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 -0.00000 0.00000 0.00000 2.06302 R23 2.05802 -0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 0.00000 2.06469 R28 2.06454 0.00000 -0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 0.00000 -0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 0.00000 -0.00000 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1.92548 -0.00000 -0.00000 0.00000 0.00000 1.92548 A19 1.89944 0.00000 -0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 0.00000 0.00000 -0.00000 -0.00000 1.87472 A21 1.93250 -0.00000 -0.00000 0.00000 0.00000 1.93250 A22 1.89715 0.00000 -0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A25 1.94837 0.00000 -0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 -0.00000 -0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 0.00000 0.00000 -0.00000 0.00000 2.10632 A29 2.03128 0.00000 -0.00000 0.00000 0.00000 2.03128 A30 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A31 1.92868 -0.00000 -0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 -0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 0.00000 0.00000 -0.00000 0.00000 1.90060 A34 1.89820 0.00000 -0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 0.00000 -0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 0.00000 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-0.00000 -0.00000 -3.13860 D115 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D116 0.00087 -0.00000 0.00000 -0.00000 0.00000 0.00087 D117 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 -0.00000 -0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.858540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758885 -1.708867 2.595368 2 9 0 -3.549901 -0.981898 1.771355 3 9 0 -6.992973 -0.952895 -1.393287 4 8 0 -0.814894 0.231209 -1.270355 5 7 0 -2.111736 2.017692 0.699447 6 7 0 1.553708 -1.055944 0.250853 7 7 0 -1.843993 2.724652 -0.423000 8 7 0 -3.651476 3.571096 0.626997 9 7 0 8.626134 1.001696 -1.667505 10 6 0 -1.512633 -0.224611 -0.138020 11 6 0 -0.879754 -1.584673 0.284826 12 6 0 -1.359988 0.815567 0.999503 13 6 0 -2.998399 -0.432617 -0.467549 14 6 0 -0.817419 -2.562683 -0.892877 15 6 0 0.487350 -1.413733 0.896259 16 6 0 -3.943222 -0.796328 0.490257 17 6 0 -3.470652 -0.255230 -1.767945 18 6 0 2.655986 -0.987358 1.076717 19 6 0 -5.286857 -0.977098 0.213070 20 6 0 -4.810286 -0.426537 -2.099271 21 6 0 -3.195505 2.528514 1.301671 22 6 0 2.413459 -1.305259 2.384419 23 6 0 -5.696579 -0.784503 -1.096954 24 6 0 3.950459 -0.574592 0.500783 25 6 0 -2.794218 3.643736 -0.420061 26 6 0 5.148901 -0.723925 1.209481 27 6 0 3.985174 -0.018230 -0.783546 28 6 0 6.353258 -0.318228 0.657518 29 6 0 5.184393 0.388944 -1.346587 30 6 0 6.374176 0.241643 -0.625183 31 6 0 7.619625 0.661795 -1.202096 32 1 0 -1.533289 -2.001978 1.055953 33 1 0 -0.304804 1.077917 1.097354 34 1 0 -1.724126 0.427684 1.949764 35 1 0 -0.155893 -2.177013 -1.669260 36 1 0 -1.812397 -2.713200 -1.318443 37 1 0 -0.436363 -3.529165 -0.554823 38 1 0 -1.006730 1.179345 -1.369350 39 1 0 -2.756415 0.018078 -2.534802 40 1 0 -5.984387 -1.255982 0.992369 41 1 0 -5.164698 -0.286435 -3.113109 42 1 0 -3.603728 2.118369 2.213967 43 1 0 3.097933 -1.312020 3.219592 44 1 0 -2.863446 4.390524 -1.197658 45 1 0 5.150323 -1.171858 2.197016 46 1 0 3.058065 0.092234 -1.333366 47 1 0 7.277067 -0.438500 1.211741 48 1 0 5.203466 0.821483 -2.340457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446698 0.000000 3 F 8.750553 4.676596 0.000000 4 O 4.602662 4.266602 6.291731 0.000000 5 N 5.071709 3.494974 6.085261 2.958622 0.000000 6 N 2.560235 5.325808 8.703998 3.095337 4.804577 7 N 5.961679 4.632907 6.401391 2.827422 1.353280 8 N 7.155682 4.695703 5.976090 4.775038 2.188404 9 N 9.349484 12.806882 15.743321 9.480738 11.042490 10 C 3.851522 2.893036 5.669235 1.405986 2.467428 11 C 2.835343 3.114930 6.370766 2.391699 3.829716 12 C 3.661854 2.936384 6.370512 2.406420 1.449229 13 C 5.012730 2.370349 4.133316 2.419268 2.855182 14 C 3.921937 4.130795 6.401508 2.819278 5.019023 15 C 1.745798 4.153512 7.836429 3.015939 4.309137 16 C 5.232020 1.352905 3.587929 3.733902 3.364047 17 C 6.248244 3.613997 3.610243 2.745409 3.619510 18 C 2.534929 6.244644 9.960147 4.363561 5.648348 19 C 6.539253 2.333515 2.343459 4.864052 4.391665 20 C 7.395923 4.108375 2.353634 4.133145 4.592303 21 C 5.938540 3.559381 5.814101 4.190494 1.340958 22 C 1.716103 6.003504 10.142790 5.112766 5.861615 23 C 7.494045 3.588090 1.340451 4.989247 4.891876 24 C 3.982463 7.618113 11.112575 5.147313 6.596182 25 C 7.097021 5.173959 6.301249 4.035600 2.088803 26 C 4.707763 8.720746 12.419821 6.529068 7.777754 27 C 4.968325 8.014582 11.034723 4.831134 6.596708 28 C 6.081624 9.987675 13.517785 7.443184 8.781481 29 C 6.286886 9.374895 12.251162 6.001844 7.750650 30 C 6.760764 10.282400 13.442380 7.217969 8.770388 31 C 8.192101 11.674821 14.702783 8.445779 10.007683 32 H 2.776649 2.370461 6.075154 3.303774 4.076695 33 H 3.337911 3.902277 7.420182 2.565766 2.075213 34 H 3.338712 2.313483 6.390832 3.351787 2.059529 35 H 4.386688 4.978495 6.951280 2.528426 5.199197 36 H 4.789373 3.945019 5.471988 3.109159 5.151973 37 H 3.829596 4.646912 7.094317 3.846516 5.928549 38 H 5.213267 4.582871 6.354693 0.972400 2.490740 39 H 6.454326 4.491387 4.493804 2.326747 3.856739 40 H 6.945966 2.570733 2.607769 5.835694 5.079387 41 H 8.348585 5.191265 2.597027 4.752315 5.400478 42 H 5.815978 3.132164 5.825112 4.845561 2.128366 43 H 2.453220 6.811759 11.101082 6.152349 6.676733 44 H 8.044309 6.176502 6.755990 4.636999 3.129602 45 H 4.442048 8.712702 12.664828 7.040957 8.071769 46 H 4.895420 7.379584 10.105407 3.875963 5.879334 47 H 6.783432 10.855030 14.514986 8.490533 9.718279 48 H 7.107696 9.837714 12.361177 6.141189 8.011500 6 7 8 9 10 6 N 0.000000 7 N 5.127510 0.000000 8 N 6.974592 2.255207 0.000000 9 N 7.611386 10.683676 12.751717 0.000000 10 C 3.200747 2.981471 4.423494 10.326556 0.000000 11 C 2.490471 4.472254 5.863572 10.043048 1.558557 12 C 3.542972 2.429482 3.603141 10.337805 1.548945 13 C 4.650410 3.361991 4.201697 11.773994 1.536020 14 C 3.033252 5.406528 6.925687 10.123514 2.553372 15 C 1.296797 4.929689 6.484667 8.868314 2.546306 16 C 5.508262 4.199774 4.379293 12.879346 2.574753 17 C 5.473653 3.651657 4.517656 12.162327 2.547829 18 C 1.379048 6.023120 7.795244 6.865112 4.408487 19 C 6.841123 5.095179 4.850966 14.178276 3.864487 20 C 6.813197 4.640988 4.975585 13.519011 3.842108 21 C 6.042151 2.199896 1.322903 12.284069 3.533337 22 C 2.313749 6.499822 7.978146 7.767720 4.790062 23 C 7.379493 5.254598 5.111330 14.444935 4.328791 24 C 2.457352 6.731571 8.659797 5.389629 5.511436 25 C 6.437513 1.321988 1.355175 11.788169 4.084864 26 C 3.735589 7.966069 9.809850 4.831766 6.814772 27 C 2.838813 6.452331 8.555192 4.833234 5.539421 28 C 4.872914 8.810310 10.734174 3.509116 7.906573 29 C 4.221539 7.463696 9.596547 3.510561 6.832806 30 C 5.068342 8.587462 10.637994 2.595271 7.915585 31 C 6.469702 9.717121 11.783350 1.159827 9.236672 32 H 3.327569 4.962345 5.977447 10.938609 2.141268 33 H 2.953641 2.718881 4.199689 9.349434 2.163696 34 H 3.978900 3.304609 3.917325 10.979163 2.197512 35 H 2.804704 5.331900 7.108632 9.339604 2.827952 36 H 4.066921 5.511175 6.830763 11.085361 2.770619 37 H 3.275105 6.411632 7.883360 10.192920 3.500308 38 H 3.765291 1.996136 4.086631 9.639115 1.934736 39 H 5.243143 3.552149 4.839633 11.457841 2.711172 40 H 7.577119 5.915368 5.373700 15.021298 4.726319 41 H 7.552838 5.227850 5.582005 13.926095 4.710898 42 H 6.366256 3.227668 2.152016 12.879531 3.923528 43 H 3.356131 7.347505 8.724729 7.732917 5.806319 44 H 7.160548 2.101074 2.149842 11.988135 4.924125 45 H 4.091043 8.424235 10.120882 5.633837 7.123529 46 H 2.468026 5.638134 7.807909 5.651741 4.735031 47 H 5.836213 9.791407 11.655550 3.490589 8.895304 48 H 4.853901 7.547541 9.735305 3.492849 7.145001 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526254 2.528753 0.000000 14 C 1.532115 3.909994 3.078110 0.000000 15 C 1.507329 2.897084 3.869497 2.494697 0.000000 16 C 3.169941 3.087173 1.393689 3.847559 4.491769 17 C 3.562870 3.641466 1.394819 3.623497 4.909775 18 C 3.672238 4.402788 5.887662 4.292492 2.217508 19 C 4.449365 4.387758 2.448824 4.869607 5.830854 20 C 4.740704 4.801018 2.438337 4.686309 6.165444 21 C 4.828559 2.528758 3.455038 6.032547 5.410092 22 C 3.915560 4.544755 6.179274 4.770781 2.436449 23 C 5.074582 5.075566 2.792874 5.197093 6.527618 24 C 4.939419 5.511997 7.017439 5.350463 3.585204 25 C 5.612334 3.474294 4.081739 6.530767 6.170849 26 C 6.159591 6.691769 8.323208 6.587709 4.722712 27 C 5.221368 5.696072 7.002990 5.436092 4.123584 28 C 7.352500 7.803628 9.419786 7.672021 5.972103 29 C 6.582594 6.965276 8.270777 6.703707 5.508377 30 C 7.535453 7.923780 9.398119 7.723661 6.301570 31 C 8.916109 9.246845 10.699521 9.037510 7.718825 32 H 1.093566 2.823433 2.632584 2.150534 2.110572 33 H 2.842561 1.091703 3.462093 4.180642 2.622264 34 H 2.744915 1.089057 2.864837 4.224336 3.064525 35 H 2.166401 4.186606 3.544978 1.090471 2.752861 36 H 2.171144 4.246144 2.707708 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726524 38 H 3.223695 2.422517 2.716323 3.776988 3.753573 39 H 3.747128 3.882950 2.129605 3.621595 4.933991 40 H 5.163907 5.067192 3.424239 5.653245 6.474373 41 H 5.620688 5.709974 3.422457 5.386054 7.020789 42 H 4.985391 2.864714 3.750263 6.271223 5.563184 43 H 4.950675 5.415578 7.178692 5.814339 3.496194 44 H 6.468058 4.457379 4.879955 7.254392 7.021519 45 H 6.339458 6.911443 8.605118 6.862636 4.847040 46 H 4.575694 5.048235 6.140510 4.718261 3.721255 47 H 8.288945 8.730203 10.411784 8.629152 6.866649 48 H 7.048920 7.364394 8.505948 7.056850 6.141195 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627969 6.794395 0.000000 19 C 1.383786 2.782825 7.989664 0.000000 20 C 2.755757 1.390590 8.133058 2.424285 0.000000 21 C 3.503149 4.153009 6.830221 4.224703 4.786047 22 C 6.652387 7.277874 1.367467 8.007328 8.547404 23 C 2.365087 2.384347 8.633153 1.386048 1.385025 24 C 7.896802 7.766724 1.475716 9.250556 9.139630 25 C 4.675795 4.180466 7.306989 5.288309 4.842664 26 C 9.120813 9.131344 2.510309 10.486276 10.498652 27 C 8.067681 7.524264 2.483250 9.374605 8.902694 28 C 10.308931 10.119094 3.780646 11.667216 11.499406 29 C 9.385746 8.689206 3.762905 10.674533 10.056099 30 C 10.429300 9.923378 4.269877 11.754475 11.300955 31 C 11.776656 11.142503 5.705297 13.086861 12.509679 32 H 2.753430 3.844334 4.310442 3.981218 4.814162 33 H 4.137566 4.473233 3.609996 5.461309 5.725483 34 H 2.924509 4.163903 4.685076 4.205064 5.162243 35 H 4.573146 3.832833 4.106377 5.595511 4.991237 36 H 3.389131 2.998913 5.355535 4.175099 3.850437 37 H 4.567127 4.625713 4.322652 5.534437 5.580576 38 H 3.998050 2.878853 4.908496 5.047155 4.192693 39 H 3.350037 1.083006 6.583923 3.865787 2.146102 40 H 2.151686 3.865191 8.644959 1.082420 3.409506 41 H 3.838781 2.163385 8.899946 3.399324 1.083099 42 H 3.403218 4.637597 7.079752 4.051965 5.151344 43 H 7.569219 8.314965 2.211930 8.913812 9.571536 44 H 5.560433 4.719848 8.034833 6.055942 5.273250 45 H 9.259947 9.533223 2.740589 10.625851 10.873239 46 H 7.289250 6.552383 2.671271 8.554101 7.922542 47 H 11.249154 11.154622 4.655520 12.615055 12.532639 48 H 9.710415 8.759418 4.630188 10.945422 10.094105 21 22 23 24 25 21 C 0.000000 22 C 6.879727 0.000000 23 C 4.794252 8.841032 0.000000 24 C 7.831698 2.538569 9.780703 0.000000 25 C 2.090242 7.712169 5.337713 8.008302 0.000000 26 C 8.956338 3.033328 11.088181 1.400292 9.210049 27 C 7.899126 3.763341 9.717085 1.400087 7.713771 28 C 9.984876 4.413439 12.185818 2.421515 10.026697 29 C 9.045094 4.946596 10.946910 2.421522 8.666623 30 C 10.026033 5.209405 12.123476 2.794359 9.781398 31 C 11.257022 6.620919 13.394929 4.229803 10.860556 32 H 4.832049 4.222210 4.842544 5.693605 5.970146 33 H 3.240699 3.837319 6.111860 4.603689 3.883703 34 H 2.645462 4.506842 5.150948 5.941802 4.135717 35 H 6.340951 4.877893 5.741586 4.913142 6.511710 36 H 6.021092 5.792352 4.342327 6.410439 6.494744 37 H 6.910493 4.659011 5.957931 5.393330 7.551698 38 H 3.707471 5.653471 5.091716 5.580987 3.188963 39 H 4.605824 7.257930 3.369882 7.385674 4.197494 40 H 4.711257 8.512582 2.161110 9.970312 6.014930 41 H 5.593920 9.417499 2.143793 9.809655 5.321459 42 H 1.080347 6.925086 4.875334 8.200779 3.149627 43 H 7.618103 1.079845 9.810927 2.943216 8.516104 44 H 3.134324 8.550962 5.900652 8.600371 1.080344 45 H 9.173181 2.746515 11.342644 2.161853 9.651672 46 H 7.210133 4.023733 8.801610 2.145956 6.906265 47 H 10.885129 5.077512 13.182006 3.404454 10.989004 48 H 9.312453 5.884865 11.087672 3.404658 8.695745 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720269 3.721136 2.454037 2.454727 1.435444 32 H 6.805047 6.145929 8.074119 7.524357 8.389759 33 H 5.744747 4.810742 6.817072 6.048043 6.948041 34 H 7.008048 6.345544 8.214038 7.654741 8.499851 35 H 6.208016 4.753238 7.158075 5.933541 7.041435 36 H 7.668591 6.415669 8.736031 7.653701 8.731075 37 H 6.494406 5.650572 7.607815 6.897199 7.785074 38 H 6.940072 5.166862 7.779483 6.241415 7.477356 39 H 8.778624 6.965431 9.658683 8.037774 9.330826 40 H 11.148109 10.201865 12.377763 11.529013 12.553623 41 H 11.191359 9.445579 12.119487 10.520476 11.815848 42 H 9.257221 8.434546 10.368274 9.638440 10.542364 43 H 2.931360 4.299558 4.260163 5.300621 5.284878 44 H 9.805592 8.155501 10.514831 8.989023 10.142712 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394177 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261792 3.316119 0.000000 34 H 9.863809 2.595876 1.778730 0.000000 35 H 8.290703 3.058536 4.274447 4.726640 0.000000 36 H 10.018341 2.494292 4.741464 4.533665 1.776111 37 H 9.103958 2.475913 4.896142 4.856742 1.774527 38 H 8.643486 4.034869 2.566635 3.477954 3.475487 39 H 10.481063 4.297695 4.508460 4.620035 3.511452 40 H 13.912681 4.513627 6.141317 4.679868 6.473322 41 H 12.961097 5.788894 6.573282 6.162807 5.545008 42 H 11.821791 4.754468 3.634867 2.541874 6.739237 43 H 6.625177 5.158061 4.668438 5.281220 5.936032 44 H 11.126465 6.907399 4.773583 5.187333 7.119396 45 H 4.584070 6.830945 6.002430 7.062416 6.641864 46 H 4.598855 5.583466 4.264840 5.810406 3.948649 47 H 2.674810 8.949364 7.732876 9.072840 8.159136 48 H 2.675666 8.055520 6.498104 8.157978 6.177720 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975373 4.812363 0.000000 39 H 3.135375 4.678236 2.401711 0.000000 40 H 4.986867 6.192070 6.023753 4.948128 0.000000 41 H 4.510869 6.278319 4.741087 2.495395 4.297308 42 H 6.247466 7.042232 4.523971 5.261175 4.306517 43 H 6.831427 5.626116 6.641803 8.315984 9.351589 44 H 7.182074 8.308156 3.713293 4.573587 6.813188 45 H 7.950702 6.658872 7.493759 9.290993 11.200002 46 H 5.620682 5.092316 4.207810 5.937770 9.433592 47 H 9.705382 8.495290 8.826140 10.719879 13.288437 48 H 7.922173 7.343317 6.295845 8.002683 11.857135 41 42 43 44 45 41 H 0.000000 42 H 6.049582 0.000000 43 H 10.460688 7.595466 0.000000 44 H 5.553257 4.165320 9.357839 0.000000 45 H 11.635337 9.351967 2.297305 10.328815 0.000000 46 H 8.421681 7.814619 4.764761 7.318334 4.294074 47 H 13.172888 11.222020 4.718014 11.487153 2.455935 48 H 10.455779 9.999568 6.316585 8.894893 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833372 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6005434178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5584045461 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 1329 231. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000387 -0.000002842 -0.000001846 2 9 0.000000307 -0.000001878 -0.000000325 3 9 -0.000000114 0.000001558 0.000000198 4 8 -0.000000189 0.000001274 0.000000537 5 7 0.000000401 -0.000000948 0.000002520 6 7 -0.000000163 -0.000000374 -0.000001260 7 7 -0.000000048 0.000000483 0.000003279 8 7 0.000000302 -0.000000625 0.000004499 9 7 -0.000000209 0.000001705 -0.000000157 10 6 0.000000025 0.000000103 0.000000121 11 6 0.000000055 -0.000000314 -0.000001465 12 6 0.000000226 -0.000001144 0.000001236 13 6 0.000000092 0.000000571 0.000000115 14 6 -0.000000146 0.000000952 -0.000002529 15 6 0.000000372 -0.000000929 -0.000001619 16 6 -0.000000165 -0.000000551 -0.000000144 17 6 -0.000000344 0.000001891 0.000000278 18 6 -0.000000042 -0.000001265 -0.000001541 19 6 0.000000063 -0.000000157 -0.000000192 20 6 -0.000000433 0.000002237 0.000000472 21 6 0.000000022 -0.000001103 0.000003259 22 6 0.000000355 -0.000002639 -0.000001518 23 6 -0.000000152 0.000001232 0.000000117 24 6 0.000000185 -0.000000587 -0.000001082 25 6 -0.000000262 0.000000388 0.000004566 26 6 0.000000302 -0.000001415 -0.000001457 27 6 -0.000000138 0.000000834 -0.000000639 28 6 0.000000111 -0.000000755 -0.000001329 29 6 -0.000000087 0.000001393 -0.000000274 30 6 -0.000000027 0.000000589 -0.000000614 31 6 -0.000000369 0.000001119 -0.000000319 32 1 0.000000118 -0.000001127 -0.000001843 33 1 0.000000169 -0.000001201 0.000001304 34 1 0.000000311 -0.000002126 0.000000852 35 1 -0.000000274 0.000001780 -0.000002226 36 1 -0.000000239 0.000001411 -0.000002549 37 1 -0.000000122 0.000000587 -0.000003642 38 1 -0.000000243 0.000001537 0.000001512 39 1 -0.000000380 0.000002710 0.000000507 40 1 0.000000154 -0.000001009 -0.000000342 41 1 -0.000000461 0.000003370 0.000000601 42 1 0.000000384 -0.000002435 0.000003016 43 1 0.000000518 -0.000003522 -0.000001766 44 1 -0.000000126 0.000001270 0.000005283 45 1 0.000000318 -0.000002458 -0.000001991 46 1 -0.000000240 0.000001377 -0.000000272 47 1 0.000000163 -0.000001413 -0.000001526 48 1 -0.000000368 0.000002446 0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005283 RMS 0.000001451 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 0.000000055 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= -1.18D-11 DEPred=-1.86D-11 R= 6.36D-01 Trust test= 6.36D-01 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-5.04182935D-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= 1.63056409D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 -0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 -0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 -0.00000 0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 -0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 -0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 -0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92178 A15 1.94445 -0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85630 0.00000 0.00000 -0.00000 -0.00000 1.85629 A18 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87472 -0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A22 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A23 1.87827 -0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 -0.00000 0.00000 0.00000 0.00000 1.90769 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 0.00000 0.00000 0.00000 0.00000 2.10632 A29 2.03128 -0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 -0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11377 -0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18366 0.00000 0.00000 -0.00000 -0.00000 2.18365 A39 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 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2.11133 A59 2.25062 0.00000 0.00000 -0.00000 -0.00000 2.25062 A60 2.06846 -0.00000 0.00000 -0.00000 -0.00000 2.06846 A61 2.08445 -0.00000 0.00000 0.00000 0.00000 2.08445 A62 2.13027 0.00000 0.00000 -0.00000 -0.00000 2.13027 A63 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A64 2.08392 0.00000 0.00000 -0.00000 -0.00000 2.08392 A65 2.07764 -0.00000 0.00000 0.00000 0.00000 2.07764 A66 2.00330 0.00000 0.00000 0.00000 0.00000 2.00330 A67 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A68 2.15632 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10725 -0.00000 0.00000 -0.00000 -0.00000 2.10725 A70 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A71 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A72 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A75 2.08884 0.00000 0.00000 -0.00000 -0.00000 2.08884 A76 2.09973 -0.00000 0.00000 0.00000 0.00000 2.09973 A77 2.09460 -0.00000 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D121 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.001260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708874 2.595367 2 9 0 -3.549900 -0.981838 1.771367 3 9 0 -6.992972 -0.952896 -1.393275 4 8 0 -0.814892 0.231201 -1.270367 5 7 0 -2.111725 2.017696 0.699438 6 7 0 1.553706 -1.055947 0.250851 7 7 0 -1.844006 2.724646 -0.423021 8 7 0 -3.651481 3.571086 0.626995 9 7 0 8.626132 1.001718 -1.667483 10 6 0 -1.512629 -0.224610 -0.138027 11 6 0 -0.879756 -1.584672 0.284825 12 6 0 -1.359970 0.815574 0.999490 13 6 0 -2.998396 -0.432612 -0.467549 14 6 0 -0.817423 -2.562688 -0.892873 15 6 0 0.487348 -1.413737 0.896258 16 6 0 -3.943221 -0.796297 0.490265 17 6 0 -3.470648 -0.255257 -1.767951 18 6 0 2.655984 -0.987365 1.076716 19 6 0 -5.286856 -0.977066 0.213082 20 6 0 -4.810282 -0.426565 -2.099272 21 6 0 -3.195491 2.528514 1.301672 22 6 0 2.413457 -1.305268 2.384418 23 6 0 -5.696577 -0.784502 -1.096947 24 6 0 3.950457 -0.574594 0.500785 25 6 0 -2.794240 3.643721 -0.420078 26 6 0 5.148905 -0.723975 1.209464 27 6 0 3.985166 -0.018180 -0.783521 28 6 0 6.353261 -0.318270 0.657506 29 6 0 5.184384 0.389000 -1.346559 30 6 0 6.374172 0.241654 -0.625173 31 6 0 7.619622 0.661812 -1.202080 32 1 0 -1.533295 -2.001969 1.055953 33 1 0 -0.304785 1.077926 1.097324 34 1 0 -1.724093 0.427696 1.949759 35 1 0 -0.155895 -2.177025 -1.669257 36 1 0 -1.812401 -2.713204 -1.318440 37 1 0 -0.436372 -3.529170 -0.554813 38 1 0 -1.006741 1.179333 -1.369375 39 1 0 -2.756409 0.018027 -2.534814 40 1 0 -5.984389 -1.255927 0.992387 41 1 0 -5.164693 -0.286489 -3.113114 42 1 0 -3.603695 2.118373 2.213978 43 1 0 3.097933 -1.312028 3.219590 44 1 0 -2.863486 4.390501 -1.197682 45 1 0 5.150330 -1.171951 2.196979 46 1 0 3.058052 0.092318 -1.333327 47 1 0 7.277075 -0.438579 1.211713 48 1 0 5.203454 0.821580 -2.340411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446704 0.000000 3 F 8.750545 4.676596 0.000000 4 O 4.602669 4.266600 6.291730 0.000000 5 N 5.071713 3.494936 6.085264 2.958627 0.000000 6 N 2.560236 5.325810 8.703992 3.095337 4.804571 7 N 5.961695 4.632865 6.401372 2.827427 1.353280 8 N 7.155682 4.695639 5.976075 4.775045 2.188405 9 N 9.349481 12.806871 15.743320 9.480735 11.042468 10 C 3.851526 2.893035 5.669234 1.405986 2.467428 11 C 2.835343 3.114945 6.370759 2.391700 3.829714 12 C 3.661858 2.936371 6.370520 2.406419 1.449229 13 C 5.012729 2.370349 4.133316 2.419267 2.855180 14 C 3.921933 4.130822 6.401503 2.819277 5.019023 15 C 1.745798 4.153519 7.836423 3.015943 4.309136 16 C 5.232021 1.352905 3.587928 3.733901 3.364028 17 C 6.248238 3.613997 3.610243 2.745409 3.619529 18 C 2.534929 6.244643 9.960141 4.363563 5.648343 19 C 6.539250 2.333515 2.343459 4.864051 4.391651 20 C 7.395916 4.108375 2.353634 4.133145 4.592320 21 C 5.938535 3.559325 5.814105 4.190499 1.340958 22 C 1.716103 6.003504 10.142783 5.112771 5.861615 23 C 7.494039 3.588090 1.340450 4.989246 4.891879 24 C 3.982462 7.618108 11.112570 5.147313 6.596172 25 C 7.097033 5.173901 6.301219 4.035604 2.088803 26 C 4.707763 8.720747 12.419816 6.529073 7.777766 27 C 4.968322 8.014568 11.034718 4.831124 6.596669 28 C 6.081624 9.987673 13.517781 7.443187 8.781486 29 C 6.286884 9.374880 12.251158 6.001835 7.750610 30 C 6.760762 10.282390 13.442377 7.217966 8.770369 31 C 8.192099 11.674810 14.702780 8.445775 10.007662 32 H 2.776650 2.370481 6.075141 3.303773 4.076689 33 H 3.337931 3.902272 7.420186 2.565758 2.075214 34 H 3.338700 2.313477 6.390852 3.351786 2.059529 35 H 4.386685 4.978517 6.951279 2.528426 5.199199 36 H 4.789370 3.945052 5.471983 3.109156 5.151974 37 H 3.829589 4.646942 7.094309 3.846516 5.928548 38 H 5.213286 4.582857 6.354678 0.972400 2.490749 39 H 6.454319 4.491387 4.493804 2.326749 3.856771 40 H 6.945966 2.570734 2.607767 5.835693 5.079365 41 H 8.348575 5.191265 2.597027 4.752314 5.400503 42 H 5.815959 3.132109 5.825132 4.845565 2.128366 43 H 2.453220 6.811758 11.101075 6.152354 6.676733 44 H 8.044325 6.176442 6.755946 4.637003 3.129602 45 H 4.442049 8.712708 12.664822 7.040966 8.071798 46 H 4.895416 7.379563 10.105402 3.875944 5.879269 47 H 6.783432 10.855032 14.514983 8.490539 9.718296 48 H 7.107693 9.837694 12.361175 6.141175 8.011443 6 7 8 9 10 6 N 0.000000 7 N 5.127518 0.000000 8 N 6.974589 2.255207 0.000000 9 N 7.611386 10.683677 12.751708 0.000000 10 C 3.200743 2.981467 4.423489 10.326548 0.000000 11 C 2.490470 4.472253 5.863564 10.043049 1.558557 12 C 3.542959 2.429483 3.603140 10.337777 1.548945 13 C 4.650407 3.361976 4.201684 11.773988 1.536019 14 C 3.033254 5.406528 6.925682 10.123525 2.553373 15 C 1.296797 4.929698 6.484664 8.868314 2.546306 16 C 5.508262 4.199742 4.379251 12.879339 2.574754 17 C 5.473646 3.651660 4.517673 12.162326 2.547829 18 C 1.379048 6.023135 7.795245 6.865111 4.408483 19 C 6.841121 5.095146 4.850924 14.178270 3.864487 20 C 6.813190 4.640986 4.975597 13.519011 3.842108 21 C 6.042141 2.199896 1.322903 12.284045 3.533334 22 C 2.313750 6.499840 7.978148 7.767716 4.790063 23 C 7.379489 5.254579 5.111315 14.444933 4.328791 24 C 2.457353 6.731583 8.659795 5.389627 5.511431 25 C 6.437520 1.321988 1.355175 11.788176 4.084858 26 C 3.735585 7.966103 9.809873 4.831765 6.814773 27 C 2.838817 6.452310 8.555159 4.833234 5.539406 28 C 4.872912 8.810339 10.734192 3.509114 7.906571 29 C 4.221542 7.463674 9.596514 3.510562 6.832792 30 C 5.068341 8.587466 10.637987 2.595271 7.915576 31 C 6.469702 9.717122 11.783342 1.159827 9.236663 32 H 3.327570 4.962338 5.977429 10.938611 2.141266 33 H 2.953628 2.718885 4.199694 9.349398 2.163695 34 H 3.978876 3.304610 3.917324 10.979121 2.197514 35 H 2.804705 5.331904 7.108633 9.339615 2.827952 36 H 4.066921 5.511169 6.830756 11.085371 2.770620 37 H 3.275109 6.411632 7.883352 10.192937 3.500308 38 H 3.765302 1.996145 4.086640 9.639121 1.934734 39 H 5.243134 3.552174 4.839671 11.457843 2.711172 40 H 7.577120 5.915329 5.373642 15.021292 4.726319 41 H 7.552829 5.227858 5.582035 13.926098 4.710897 42 H 6.366236 3.227667 2.152016 12.879492 3.923525 43 H 3.356132 7.347524 8.724731 7.732910 5.806319 44 H 7.160561 2.101074 2.149842 11.988156 4.924118 45 H 4.091036 8.424287 10.120925 5.633836 7.123533 46 H 2.468034 5.638083 7.807849 5.651742 4.735008 47 H 5.836210 9.791448 11.655584 3.490585 8.895306 48 H 4.853907 7.547498 9.735253 3.492851 7.144982 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526251 2.528757 0.000000 14 C 1.532114 3.909994 3.078111 0.000000 15 C 1.507329 2.897080 3.869495 2.494696 0.000000 16 C 3.169946 3.087171 1.393689 3.847574 4.491771 17 C 3.562857 3.641479 1.394819 3.623479 4.909767 18 C 3.672237 4.402777 5.887658 4.292491 2.217508 19 C 4.449366 4.387759 2.448824 4.869616 5.830853 20 C 4.740693 4.801030 2.438337 4.686293 6.165436 21 C 4.828551 2.528758 3.455034 6.032543 5.410084 22 C 3.915560 4.544750 6.179272 4.770779 2.436449 23 C 5.074577 5.075574 2.792875 5.197089 6.527613 24 C 4.939419 5.511979 7.017435 5.350466 3.585203 25 C 5.612329 3.474294 4.081719 6.530762 6.170854 26 C 6.159587 6.691768 8.323207 6.587698 4.722709 27 C 5.221372 5.696030 7.002980 5.436115 4.123586 28 C 7.352497 7.803621 9.419784 7.672015 5.972101 29 C 6.582598 6.965234 8.270767 6.703729 5.508379 30 C 7.535453 7.923754 9.398113 7.723668 6.301569 31 C 8.916109 9.246817 10.699514 9.037518 7.718825 32 H 1.093567 2.823434 2.632577 2.150535 2.110573 33 H 2.842565 1.091703 3.462094 4.180640 2.622268 34 H 2.744911 1.089057 2.864849 4.224335 3.064509 35 H 2.166401 4.186604 3.544981 1.090471 2.752859 36 H 2.171144 4.246147 2.707710 1.092585 3.447077 37 H 2.163944 4.705921 4.019982 1.092507 2.726522 38 H 3.223698 2.422522 2.716311 3.776985 3.753585 39 H 3.747111 3.882967 2.129605 3.621565 4.933981 40 H 5.163913 5.067190 3.424240 5.653262 6.474375 41 H 5.620673 5.709989 3.422457 5.386030 7.020778 42 H 4.985380 2.864710 3.750266 6.271217 5.563166 43 H 4.950675 5.415573 7.178690 5.814337 3.496194 44 H 6.468053 4.457379 4.879930 7.254386 7.021528 45 H 6.339449 6.911458 8.605119 6.862610 4.847034 46 H 4.575701 5.048173 6.140495 4.718301 3.721259 47 H 8.288941 8.730205 10.411785 8.629138 6.866646 48 H 7.048926 7.364340 8.505936 7.056883 6.141199 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627967 6.794389 0.000000 19 C 1.383785 2.782824 7.989661 0.000000 20 C 2.755757 1.390590 8.133052 2.424285 0.000000 21 C 3.503120 4.153032 6.830210 4.224681 4.786070 22 C 6.652386 7.277869 1.367467 8.007324 8.547398 23 C 2.365087 2.384347 8.633148 1.386048 1.385025 24 C 7.896798 7.766720 1.475716 9.250552 9.139626 25 C 4.675750 4.180469 7.307003 5.288261 4.842660 26 C 9.120813 9.131341 2.510309 10.486274 10.498648 27 C 8.067671 7.524258 2.483249 9.374597 8.902690 28 C 10.308930 10.119091 3.780646 11.667213 11.499403 29 C 9.385735 8.689201 3.762904 10.674525 10.056097 30 C 10.429293 9.923374 4.269876 11.754469 11.300952 31 C 11.776649 11.142500 5.705295 13.086855 12.509678 32 H 2.753433 3.844316 4.310442 3.981215 4.814145 33 H 4.137565 4.473238 3.609987 5.461309 5.725489 34 H 2.924519 4.163921 4.685049 4.205078 5.162265 35 H 4.573159 3.832821 4.106376 5.595521 4.991226 36 H 3.389150 2.998890 5.355535 4.175113 3.850416 37 H 4.567141 4.625693 4.322653 5.534446 5.580556 38 H 3.998035 2.878845 4.908512 5.047139 4.192682 39 H 3.350037 1.083006 6.583917 3.865787 2.146102 40 H 2.151686 3.865191 8.644957 1.082420 3.409505 41 H 3.838781 2.163384 8.899938 3.399324 1.083099 42 H 3.403199 4.637626 7.079728 4.051957 5.151377 43 H 7.569217 8.314961 2.211930 8.913808 9.571531 44 H 5.560383 4.719843 8.034854 6.055885 5.273235 45 H 9.259950 9.533219 2.740588 10.625850 10.873232 46 H 7.289235 6.552375 2.671270 8.554089 7.922537 47 H 11.249155 11.154620 4.655520 12.615054 12.532636 48 H 9.710402 8.759413 4.630188 10.945412 10.094103 21 22 23 24 25 21 C 0.000000 22 C 6.879719 0.000000 23 C 4.794255 8.841027 0.000000 24 C 7.831684 2.538568 9.780699 0.000000 25 C 2.090241 7.712185 5.337684 8.008315 0.000000 26 C 8.956346 3.033330 11.088178 1.400292 9.210088 27 C 7.899083 3.763337 9.717080 1.400087 7.713750 28 C 9.984879 4.413439 12.185815 2.421515 10.026731 29 C 9.045051 4.946591 10.946905 2.421522 8.666603 30 C 10.026012 5.209402 12.123472 2.794358 9.781406 31 C 11.256998 6.620915 13.394926 4.229801 10.860562 32 H 4.832034 4.222211 4.842533 5.693606 5.970131 33 H 3.240701 3.837326 6.111864 4.603669 3.883709 34 H 2.645462 4.506819 5.150968 5.941770 4.135717 35 H 6.340951 4.877890 5.741587 4.913145 6.511712 36 H 6.021090 5.792350 4.342324 6.410442 6.494733 37 H 6.910486 4.659007 5.957925 5.393336 7.551693 38 H 3.707480 5.653491 5.091702 5.581001 3.188970 39 H 4.605862 7.257925 3.369882 7.385670 4.197523 40 H 4.711222 8.512580 2.161109 9.970309 6.014870 41 H 5.593955 9.417491 2.143793 9.809650 5.321470 42 H 1.080347 6.925063 4.875352 8.200751 3.149628 43 H 7.618094 1.079845 9.810921 2.943214 8.516121 44 H 3.134324 8.550986 5.900611 8.600394 1.080344 45 H 9.173208 2.746521 11.342639 2.161853 9.651729 46 H 7.210067 4.023727 8.801603 2.145956 6.906215 47 H 10.885144 5.077515 13.182004 3.404454 10.989053 48 H 9.312393 5.884860 11.087668 3.404658 8.695703 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454035 2.454727 1.435444 32 H 6.805045 6.145933 8.074118 7.524361 8.389760 33 H 5.744751 4.810687 6.817066 6.047988 6.948009 34 H 7.008030 6.345492 8.214015 7.654689 8.499811 35 H 6.208002 4.753265 7.158067 5.933566 7.041442 36 H 7.668579 6.415689 8.736024 7.653722 8.731082 37 H 6.494391 5.650607 7.607806 6.897233 7.785087 38 H 6.940098 5.166855 7.779505 6.241408 7.477363 39 H 8.778621 6.965427 9.658680 8.037771 9.330823 40 H 11.148109 10.201857 12.377761 11.529005 12.553617 41 H 11.191353 9.445576 12.119483 10.520476 11.815846 42 H 9.257213 8.434492 10.368260 9.638386 10.542328 43 H 2.931365 4.299549 4.260164 5.300612 5.284872 44 H 9.805642 8.155491 10.514879 8.989015 10.142733 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871745 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261757 3.316128 0.000000 34 H 9.863768 2.595875 1.778730 0.000000 35 H 8.290712 3.058536 4.274440 4.726636 0.000000 36 H 10.018349 2.494292 4.741464 4.533671 1.776111 37 H 9.103973 2.475914 4.896142 4.856737 1.774528 38 H 8.643492 4.034867 2.566637 3.477959 3.475486 39 H 10.481062 4.297674 4.508467 4.620055 3.511427 40 H 13.912675 4.513630 6.141318 4.679879 6.473339 41 H 12.961097 5.788873 6.573289 6.162830 5.544990 42 H 11.821754 4.754450 3.634866 2.541870 6.739234 43 H 6.625171 5.158063 4.668445 5.281197 5.936029 44 H 11.126486 6.907384 4.773589 5.187333 7.119398 45 H 4.584070 6.830938 6.002456 7.062414 6.641836 46 H 4.598855 5.583472 4.264758 5.810339 3.948699 47 H 2.674808 8.949361 7.732883 9.072826 8.159119 48 H 2.675666 8.055527 6.498033 8.157917 6.177759 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975364 4.812362 0.000000 39 H 3.135338 4.678204 2.401712 0.000000 40 H 4.986889 6.192089 6.023736 4.948128 0.000000 41 H 4.510839 6.278289 4.741079 2.495394 4.297308 42 H 6.247466 7.042221 4.523979 5.261214 4.306494 43 H 6.831426 5.626113 6.641823 8.315981 9.351585 44 H 7.182059 8.308150 3.713298 4.573611 6.813119 45 H 7.950676 6.658835 7.493794 9.290988 11.200003 46 H 5.620719 5.092372 4.207783 5.937764 9.433581 47 H 9.705368 8.495271 8.826169 10.719877 13.288438 48 H 7.922206 7.343366 6.295825 8.002681 11.857125 41 42 43 44 45 41 H 0.000000 42 H 6.049627 0.000000 43 H 10.460682 7.595440 0.000000 44 H 5.553257 4.165320 9.357865 0.000000 45 H 11.635328 9.351977 2.297322 10.328884 0.000000 46 H 8.421679 7.814546 4.764749 7.318291 4.294074 47 H 13.172883 11.222018 4.718020 11.487218 2.455937 48 H 10.455781 9.999500 6.316575 8.894860 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479676 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833380 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6017412911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5596023413 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 594. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000272 -0.000002892 -0.000002029 2 9 0.000000216 -0.000001902 -0.000000378 3 9 -0.000000590 0.000001543 0.000000056 4 8 -0.000000241 0.000001404 0.000000314 5 7 -0.000000517 -0.000000541 0.000002664 6 7 -0.000000109 -0.000000461 -0.000000989 7 7 0.000000070 0.000000251 0.000002979 8 7 0.000000093 -0.000000952 0.000004252 9 7 -0.000000497 0.000001596 -0.000000119 10 6 0.000000013 0.000000136 0.000000347 11 6 0.000000148 -0.000000224 -0.000001430 12 6 0.000000231 -0.000001156 0.000000804 13 6 -0.000000293 0.000000459 0.000000097 14 6 -0.000000187 0.000000918 -0.000002590 15 6 0.000000131 -0.000000879 -0.000001522 16 6 0.000000511 -0.000000453 -0.000000107 17 6 -0.000000305 0.000002017 0.000000310 18 6 0.000000310 -0.000001049 -0.000001285 19 6 -0.000000481 -0.000000194 -0.000000457 20 6 -0.000000326 0.000002246 0.000000340 21 6 0.000000642 -0.000001434 0.000003503 22 6 0.000000483 -0.000002611 -0.000001731 23 6 0.000000356 0.000001190 0.000000493 24 6 0.000000114 -0.000000749 -0.000001182 25 6 0.000000168 0.000000593 0.000004940 26 6 0.000000172 -0.000001224 -0.000001635 27 6 -0.000000142 0.000000752 -0.000000526 28 6 -0.000000154 -0.000000858 -0.000001307 29 6 -0.000000076 0.000001294 -0.000000093 30 6 -0.000000102 0.000000608 -0.000000727 31 6 0.000000173 0.000001340 -0.000000447 32 1 0.000000253 -0.000001307 -0.000001734 33 1 0.000000222 -0.000001162 0.000001346 34 1 0.000000245 -0.000002068 0.000000764 35 1 -0.000000314 0.000001744 -0.000002165 36 1 -0.000000264 0.000001395 -0.000002571 37 1 -0.000000108 0.000000546 -0.000003677 38 1 -0.000000093 0.000001532 0.000001572 39 1 -0.000000354 0.000002775 0.000000636 40 1 0.000000242 -0.000001056 -0.000000260 41 1 -0.000000496 0.000003394 0.000000622 42 1 0.000000239 -0.000002271 0.000002951 43 1 0.000000515 -0.000003537 -0.000001829 44 1 -0.000000160 0.000001289 0.000005284 45 1 0.000000336 -0.000002477 -0.000001854 46 1 -0.000000198 0.000001386 -0.000000300 47 1 0.000000212 -0.000001408 -0.000001469 48 1 -0.000000360 0.000002458 0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005284 RMS 0.000001459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000081 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -4.55D-12 DEPred=-2.00D-11 R= 2.27D-01 Trust test= 2.27D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-7.79053036D-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= 1.63056409D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53309 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 -0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 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0.00000 1.87569 A3 2.09721 -0.00000 0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 -0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 -0.00000 0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92178 -0.00000 0.00000 -0.00001 -0.00001 1.92177 A15 1.94445 -0.00000 0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 -0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85629 0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 -0.00000 0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 0.00000 -0.00000 -0.00000 1.87471 A21 1.93250 0.00000 0.00000 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0.00000 0.00000 3.13339 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.414837D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758881 -1.708877 2.595359 2 9 0 -3.549898 -0.981902 1.771355 3 9 0 -6.992982 -0.952888 -1.393276 4 8 0 -0.814900 0.231205 -1.270365 5 7 0 -2.111735 2.017687 0.699444 6 7 0 1.553708 -1.055949 0.250847 7 7 0 -1.843998 2.724644 -0.423007 8 7 0 -3.651452 3.571114 0.627020 9 7 0 8.626135 1.001708 -1.667494 10 6 0 -1.512635 -0.224617 -0.138027 11 6 0 -0.879755 -1.584679 0.284816 12 6 0 -1.359987 0.815560 0.999496 13 6 0 -2.998403 -0.432621 -0.467551 14 6 0 -0.817419 -2.562685 -0.892891 15 6 0 0.487349 -1.413740 0.896249 16 6 0 -3.943223 -0.796331 0.490258 17 6 0 -3.470660 -0.255231 -1.767946 18 6 0 2.655984 -0.987362 1.076714 19 6 0 -5.286859 -0.977096 0.213075 20 6 0 -4.810295 -0.426535 -2.099267 21 6 0 -3.195485 2.528526 1.301686 22 6 0 2.413454 -1.305266 2.384415 23 6 0 -5.696585 -0.784500 -1.096947 24 6 0 3.950458 -0.574593 0.500782 25 6 0 -2.794209 3.643743 -0.420050 26 6 0 5.148895 -0.723895 1.209496 27 6 0 3.985179 -0.018259 -0.783558 28 6 0 6.353252 -0.318194 0.657536 29 6 0 5.184399 0.388916 -1.346596 30 6 0 6.374177 0.241648 -0.625177 31 6 0 7.619626 0.661804 -1.202087 32 1 0 -1.533288 -2.001988 1.055941 33 1 0 -0.304803 1.077910 1.097348 34 1 0 -1.724126 0.427676 1.949756 35 1 0 -0.155894 -2.177012 -1.669273 36 1 0 -1.812397 -2.713200 -1.318458 37 1 0 -0.436363 -3.529169 -0.554841 38 1 0 -1.006734 1.179342 -1.369355 39 1 0 -2.756424 0.018077 -2.534804 40 1 0 -5.984387 -1.255980 0.992376 41 1 0 -5.164711 -0.286431 -3.113104 42 1 0 -3.603700 2.118386 2.213988 43 1 0 3.097927 -1.312029 3.219589 44 1 0 -2.863439 4.390533 -1.197646 45 1 0 5.150313 -1.171803 2.197042 46 1 0 3.058074 0.092181 -1.333391 47 1 0 7.277056 -0.438442 1.211773 48 1 0 5.203477 0.821434 -2.340476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446691 0.000000 3 F 8.750549 4.676596 0.000000 4 O 4.602665 4.266603 6.291731 0.000000 5 N 5.071707 3.494974 6.085257 2.958622 0.000000 6 N 2.560234 5.325807 8.704002 3.095343 4.804575 7 N 5.961680 4.632904 6.401382 2.827419 1.353280 8 N 7.155677 4.695719 5.976120 4.775049 2.188404 9 N 9.349485 12.806880 15.743330 9.480745 11.042484 10 C 3.851521 2.893037 5.669235 1.405986 2.467429 11 C 2.835342 3.114933 6.370769 2.391699 3.829717 12 C 3.661853 2.936383 6.370509 2.406420 1.449229 13 C 5.012727 2.370349 4.133316 2.419268 2.855182 14 C 3.921938 4.130802 6.401516 2.819275 5.019023 15 C 1.745797 4.153511 7.836431 3.015943 4.309137 16 C 5.232015 1.352905 3.587929 3.733902 3.364045 17 C 6.248242 3.613997 3.610243 2.745408 3.619509 18 C 2.534929 6.244640 9.960149 4.363567 5.648344 19 C 6.539248 2.333515 2.343459 4.864052 4.391662 20 C 7.395920 4.108375 2.353634 4.133144 4.592301 21 C 5.938534 3.559396 5.814125 4.190503 1.340957 22 C 1.716104 6.003498 10.142788 5.112771 5.861611 23 C 7.494040 3.588090 1.340451 4.989246 4.891873 24 C 3.982463 7.618110 11.112580 5.147320 6.596178 25 C 7.097019 5.173965 6.301260 4.035605 2.088802 26 C 4.707763 8.720738 12.419824 6.529071 7.777736 27 C 4.968327 8.014586 11.034732 4.831146 6.596722 28 C 6.081623 9.987667 13.517789 7.443188 8.781464 29 C 6.286888 9.374898 12.251172 6.001856 7.750661 30 C 6.760765 10.282398 13.442389 7.217977 8.770384 31 C 8.192103 11.674819 14.702792 8.445786 10.007679 32 H 2.776646 2.370466 6.075157 3.303775 4.076700 33 H 3.337910 3.902275 7.420180 2.565769 2.075214 34 H 3.338710 2.313478 6.390826 3.351786 2.059528 35 H 4.386690 4.978501 6.951290 2.528424 5.199195 36 H 4.789373 3.945028 5.471998 3.109153 5.151973 37 H 3.829599 4.646919 7.094325 3.846514 5.928550 38 H 5.213268 4.582872 6.354694 0.972401 2.490738 39 H 6.454325 4.491387 4.493805 2.326746 3.856737 40 H 6.945958 2.570732 2.607770 5.835693 5.079384 41 H 8.348583 5.191265 2.597026 4.752314 5.400476 42 H 5.815970 3.132189 5.825145 4.845573 2.128367 43 H 2.453220 6.811751 11.101078 6.152355 6.676730 44 H 8.044308 6.176508 6.756000 4.637004 3.129602 45 H 4.442047 8.712689 12.664830 7.040959 8.071740 46 H 4.895424 7.379594 10.105418 3.875981 5.879364 47 H 6.783430 10.855019 14.514989 8.490535 9.718254 48 H 7.107698 9.837721 12.361190 6.141203 8.011521 6 7 8 9 10 6 N 0.000000 7 N 5.127510 0.000000 8 N 6.974590 2.255207 0.000000 9 N 7.611387 10.683677 12.751697 0.000000 10 C 3.200749 2.981468 4.423506 10.326558 0.000000 11 C 2.490471 4.472252 5.863583 10.043049 1.558558 12 C 3.542970 2.429482 3.603142 10.337800 1.548944 13 C 4.650413 3.361986 4.201720 11.773998 1.536020 14 C 3.033254 5.406524 6.925703 10.123518 2.553372 15 C 1.296796 4.929689 6.484669 8.868315 2.546307 16 C 5.508263 4.199769 4.379316 12.879348 2.574754 17 C 5.473659 3.651649 4.517684 12.162336 2.547829 18 C 1.379048 6.023121 7.795234 6.865113 4.408487 19 C 6.841126 5.095171 4.850992 14.178280 3.864488 20 C 6.813202 4.640979 4.975616 13.519021 3.842108 21 C 6.042148 2.199897 1.322903 12.284051 3.533349 22 C 2.313749 6.499823 7.978133 7.767721 4.790062 23 C 7.379497 5.254589 5.111360 14.444942 4.328791 24 C 2.457353 6.731573 8.659784 5.389629 5.511438 25 C 6.437513 1.321988 1.355174 11.788160 4.084871 26 C 3.735591 7.966056 9.809816 4.831767 6.814769 27 C 2.838811 6.452350 8.555201 4.833233 5.539428 28 C 4.872916 8.810298 10.734140 3.509117 7.906571 29 C 4.221538 7.463713 9.596552 3.510560 6.832813 30 C 5.068343 8.587464 10.637978 2.595271 7.915587 31 C 6.469703 9.717122 11.783332 1.159827 9.236675 32 H 3.327568 4.962346 5.977463 10.938609 2.141270 33 H 2.953638 2.718885 4.199683 9.349429 2.163697 34 H 3.978897 3.304608 3.917323 10.979158 2.197510 35 H 2.804707 5.331895 7.108646 9.339608 2.827951 36 H 4.066923 5.511169 6.830785 11.085365 2.770618 37 H 3.275108 6.411629 7.883375 10.192924 3.500308 38 H 3.765294 1.996132 4.086639 9.639118 1.934736 39 H 5.243149 3.552142 4.839657 11.457853 2.711171 40 H 7.577120 5.915361 5.373724 15.021299 4.726319 41 H 7.552845 5.227841 5.582037 13.926109 4.710898 42 H 6.366253 3.227668 2.152015 12.879509 3.923544 43 H 3.356131 7.347507 8.724713 7.732919 5.806318 44 H 7.160550 2.101074 2.149841 11.988127 4.924131 45 H 4.091047 8.424212 10.120835 5.633838 7.123524 46 H 2.468022 5.638172 7.807940 5.651740 4.735044 47 H 5.836216 9.791387 11.655504 3.490591 8.895300 48 H 4.853899 7.547570 9.735324 3.492848 7.145010 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526255 2.528752 0.000000 14 C 1.532115 3.909993 3.078113 0.000000 15 C 1.507330 2.897083 3.869497 2.494698 0.000000 16 C 3.169943 3.087171 1.393688 3.847566 4.491769 17 C 3.562871 3.641464 1.394819 3.623500 4.909777 18 C 3.672239 4.402785 5.887663 4.292495 2.217509 19 C 4.449368 4.387755 2.448824 4.869615 5.830854 20 C 4.740706 4.801016 2.438337 4.686314 6.165446 21 C 4.828570 2.528759 3.455059 6.032561 5.410093 22 C 3.915560 4.544751 6.179273 4.770784 2.436449 23 C 5.074585 5.075563 2.792874 5.197100 6.527619 24 C 4.939420 5.511993 7.017442 5.350466 3.585204 25 C 5.612340 3.474294 4.081751 6.530775 6.170850 26 C 6.159594 6.691754 8.323208 6.587722 4.722714 27 C 5.221367 5.696081 7.002998 5.436084 4.123583 28 C 7.352502 7.803615 9.419786 7.672033 5.972104 29 C 6.582594 6.965283 8.270785 6.703702 5.508376 30 C 7.535455 7.923776 9.398124 7.723665 6.301571 31 C 8.916111 9.246841 10.699526 9.037514 7.718826 32 H 1.093567 2.823437 2.632585 2.150534 2.110571 33 H 2.842561 1.091703 3.462093 4.180641 2.622263 34 H 2.744915 1.089057 2.864832 4.224337 3.064524 35 H 2.166401 4.186604 3.544982 1.090471 2.752862 36 H 2.171145 4.246143 2.707711 1.092585 3.447079 37 H 2.163946 4.705923 4.019985 1.092507 2.726526 38 H 3.223695 2.422515 2.716324 3.776986 3.753574 39 H 3.747128 3.882948 2.129605 3.621595 4.933993 40 H 5.163909 5.067189 3.424239 5.653254 6.474372 41 H 5.620690 5.709972 3.422457 5.386058 7.020791 42 H 4.985407 2.864716 3.750290 6.271244 5.563186 43 H 4.950675 5.415575 7.178690 5.814341 3.496194 44 H 6.468064 4.457379 4.879965 7.254399 7.021521 45 H 6.339463 6.911421 8.605116 6.862657 4.847044 46 H 4.575691 5.048258 6.140522 4.718241 3.721253 47 H 8.288949 8.730184 10.411783 8.629168 6.866651 48 H 7.048918 7.364408 8.505959 7.056837 6.141194 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627968 6.794399 0.000000 19 C 1.383786 2.782825 7.989664 0.000000 20 C 2.755758 1.390590 8.133062 2.424285 0.000000 21 C 3.503170 4.153031 6.830210 4.224726 4.786071 22 C 6.652383 7.277875 1.367467 8.007324 8.547404 23 C 2.365087 2.384346 8.633155 1.386047 1.385025 24 C 7.896802 7.766730 1.475716 9.250557 9.139637 25 C 4.675805 4.180479 7.306985 5.288318 4.842678 26 C 9.120810 9.131349 2.510309 10.486274 10.498657 27 C 8.067687 7.524275 2.483250 9.374612 8.902704 28 C 10.308928 10.119099 3.780647 11.667215 11.499412 29 C 9.385752 8.689218 3.762905 10.674541 10.056112 30 C 10.429302 9.923387 4.269878 11.754479 11.300965 31 C 11.776658 11.142513 5.705298 13.086865 12.509690 32 H 2.753433 3.844334 4.310441 3.981221 4.814163 33 H 4.137564 4.473233 3.609991 5.461307 5.725483 34 H 2.924503 4.163898 4.685072 4.205058 5.162238 35 H 4.573152 3.832839 4.106381 5.595520 4.991244 36 H 3.389139 2.998914 5.355538 4.175110 3.850441 37 H 4.567133 4.625716 4.322657 5.534445 5.580580 38 H 3.998051 2.878855 4.908498 5.047156 4.192694 39 H 3.350037 1.083006 6.583929 3.865787 2.146103 40 H 2.151686 3.865191 8.644957 1.082420 3.409506 41 H 3.838781 2.163385 8.899951 3.399324 1.083099 42 H 3.403248 4.637624 7.079740 4.051999 5.151375 43 H 7.569213 8.314966 2.211931 8.913807 9.571536 44 H 5.560441 4.719860 8.034830 6.055951 5.273263 45 H 9.259940 9.533226 2.740590 10.625846 10.873243 46 H 7.289260 6.552397 2.671272 8.554112 7.922554 47 H 11.249149 11.154626 4.655520 12.615052 12.532645 48 H 9.710425 8.759432 4.630189 10.945433 10.094119 21 22 23 24 25 21 C 0.000000 22 C 6.879714 0.000000 23 C 4.794276 8.841030 0.000000 24 C 7.831685 2.538569 9.780707 0.000000 25 C 2.090241 7.712164 5.337725 8.008296 0.000000 26 C 8.956306 3.033326 11.088182 1.400292 9.210026 27 C 7.899133 3.763344 9.717093 1.400087 7.713786 28 C 9.984845 4.413437 12.185821 2.421515 10.026673 29 C 9.045097 4.946598 10.946919 2.421522 8.666635 30 C 10.026018 5.209406 12.123483 2.794360 9.781391 31 C 11.257005 6.620920 13.394937 4.229803 10.860548 32 H 4.832065 4.222208 4.842545 5.693604 5.970155 33 H 3.240692 3.837316 6.111858 4.603684 3.883701 34 H 2.645461 4.506838 5.150942 5.941798 4.135716 35 H 6.340962 4.877896 5.741595 4.913146 6.511716 36 H 6.021111 5.792354 4.342335 6.410442 6.494753 37 H 6.910507 4.659015 5.957938 5.393334 7.551706 38 H 3.707477 5.653473 5.091717 5.580990 3.188968 39 H 4.605842 7.257933 3.369882 7.385682 4.197507 40 H 4.711277 8.512576 2.161110 9.970311 6.014937 41 H 5.593943 9.417501 2.143793 9.809664 5.321474 42 H 1.080347 6.925070 4.875368 8.200763 3.149627 43 H 7.618087 1.079845 9.810923 2.943218 8.516097 44 H 3.134324 8.550958 5.900662 8.600368 1.080344 45 H 9.173137 2.746510 11.342644 2.161853 9.651636 46 H 7.210160 4.023739 8.801621 2.145956 6.906301 47 H 10.885086 5.077509 13.182007 3.404453 10.988970 48 H 9.312469 5.884868 11.087684 3.404658 8.695771 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385542 2.788276 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408308 1.399720 1.399180 0.000000 31 C 3.720269 3.721136 2.454037 2.454726 1.435444 32 H 6.805048 6.145927 8.074120 7.524356 8.389760 33 H 5.744728 4.810753 6.817056 6.048051 6.948036 34 H 7.008032 6.345552 8.214024 7.654748 8.499847 35 H 6.208030 4.753229 7.158088 5.933535 7.041439 36 H 7.668603 6.415662 8.736042 7.653697 8.731080 37 H 6.494425 5.650560 7.607831 6.897190 7.785079 38 H 6.940068 5.166876 7.779480 6.241428 7.477360 39 H 8.778631 6.965443 9.658691 8.037787 9.330837 40 H 11.148104 10.201870 12.377759 11.529018 12.553624 41 H 11.191368 9.445591 12.119497 10.520490 11.815861 42 H 9.257186 8.434550 10.368239 9.638440 10.542345 43 H 2.931356 4.299563 4.260160 5.300625 5.284880 44 H 9.805570 8.155519 10.514809 8.989039 10.142707 45 H 1.084376 3.401791 2.132085 3.872258 3.385352 46 H 3.391723 1.083530 3.871743 2.146971 3.394178 47 H 2.147221 3.872254 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261787 3.316121 0.000000 34 H 9.863804 2.595880 1.778730 0.000000 35 H 8.290708 3.058535 4.274445 4.726640 0.000000 36 H 10.018346 2.494292 4.741463 4.533665 1.776111 37 H 9.103962 2.475913 4.896142 4.856744 1.774527 38 H 8.643490 4.034870 2.566635 3.477952 3.475484 39 H 10.481075 4.297694 4.508460 4.620031 3.511455 40 H 13.912683 4.513630 6.141314 4.679861 6.473331 41 H 12.961111 5.788894 6.573281 6.162801 5.545015 42 H 11.821771 4.754489 3.634859 2.541874 6.739254 43 H 6.625179 5.158059 4.668435 5.281216 5.936035 44 H 11.126459 6.907408 4.773582 5.187332 7.119402 45 H 4.584070 6.830948 6.002402 7.062393 6.641887 46 H 4.598855 5.583463 4.264868 5.810426 3.948625 47 H 2.674811 8.949365 7.732853 9.072820 8.159154 48 H 2.675666 8.055518 6.498120 8.157991 6.177706 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975370 4.812362 0.000000 39 H 3.135372 4.678235 2.401712 0.000000 40 H 4.986878 6.192079 6.023753 4.948128 0.000000 41 H 4.510873 6.278322 4.741089 2.495396 4.297308 42 H 6.247494 7.042253 4.523979 5.261198 4.306548 43 H 6.831429 5.626121 6.641805 8.315987 9.351580 44 H 7.182082 8.308162 3.713298 4.573600 6.813195 45 H 7.950722 6.658902 7.493751 9.290999 11.199994 46 H 5.620665 5.092288 4.207836 5.937784 9.433602 47 H 9.705398 8.495313 8.826133 10.719887 13.288431 48 H 7.922162 7.343298 6.295864 8.002698 11.857144 41 42 43 44 45 41 H 0.000000 42 H 6.049612 0.000000 43 H 10.460690 7.595445 0.000000 44 H 5.553271 4.165319 9.357834 0.000000 45 H 11.635345 9.351919 2.297293 10.328781 0.000000 46 H 8.421693 7.814644 4.764768 7.318373 4.294074 47 H 13.172898 11.221973 4.718008 11.487121 2.455934 48 H 10.455795 9.999580 6.316591 8.894923 4.956298 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479674 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833368 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.5998272536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5576884523 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 -0.000004 -0.000001 Rot= 1.000000 -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3611 233. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000564 -0.000002791 -0.000001653 2 9 0.000000349 -0.000001915 -0.000000485 3 9 0.000000177 0.000001546 0.000000282 4 8 -0.000000086 0.000001334 0.000000626 5 7 0.000000891 -0.000000975 0.000002646 6 7 0.000000263 -0.000000091 -0.000001645 7 7 -0.000000095 0.000000761 0.000003778 8 7 0.000000141 -0.000000348 0.000004857 9 7 0.000000107 0.000001797 -0.000000254 10 6 -0.000000139 0.000000213 -0.000000193 11 6 -0.000000100 -0.000000499 -0.000001508 12 6 0.000000037 -0.000001007 0.000001634 13 6 0.000000188 0.000000528 0.000000150 14 6 -0.000000138 0.000001007 -0.000002449 15 6 0.000000024 -0.000001135 -0.000001457 16 6 -0.000000444 -0.000000591 -0.000000213 17 6 -0.000000247 0.000001766 0.000000393 18 6 0.000000063 -0.000001453 -0.000001488 19 6 0.000000653 -0.000000231 0.000000315 20 6 -0.000000291 0.000002362 0.000000437 21 6 -0.000000288 -0.000001457 0.000003169 22 6 0.000000199 -0.000002572 -0.000001687 23 6 -0.000000811 0.000001251 -0.000000274 24 6 0.000000011 -0.000000445 -0.000001090 25 6 -0.000000186 0.000000288 0.000003776 26 6 0.000000161 -0.000001572 -0.000001284 27 6 -0.000000071 0.000000783 -0.000000521 28 6 0.000000451 -0.000000750 -0.000001142 29 6 -0.000000396 0.000001499 -0.000000567 30 6 -0.000000078 0.000000543 -0.000000536 31 6 -0.000000630 0.000001023 -0.000000273 32 1 0.000000006 -0.000000955 -0.000001919 33 1 0.000000157 -0.000001273 0.000001245 34 1 0.000000422 -0.000002132 0.000000912 35 1 -0.000000236 0.000001807 -0.000002309 36 1 -0.000000178 0.000001439 -0.000002515 37 1 -0.000000133 0.000000615 -0.000003582 38 1 -0.000000314 0.000001323 0.000001477 39 1 -0.000000437 0.000002707 0.000000480 40 1 0.000000023 -0.000001010 -0.000000387 41 1 -0.000000471 0.000003369 0.000000566 42 1 0.000000577 -0.000002509 0.000002923 43 1 0.000000457 -0.000003533 -0.000001769 44 1 -0.000000112 0.000001307 0.000005248 45 1 0.000000346 -0.000002436 -0.000002126 46 1 -0.000000201 0.000001406 -0.000000242 47 1 0.000000163 -0.000001441 -0.000001569 48 1 -0.000000349 0.000002448 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005248 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000110 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= 5.00D-11 DEPred=-3.41D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26071 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.90621947D-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: 0.33066 0.66934 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 -0.00000 0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 0.00000 2.55662 R4 2.53309 -0.00000 -0.00000 0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 0.00000 -0.00000 2.60602 R12 2.49819 0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 -0.00000 0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 -0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 -0.00000 0.00000 2.19176 R16 2.94525 -0.00000 -0.00000 0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 -0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 0.00000 -0.00000 2.06302 R23 2.05802 0.00000 -0.00000 0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 -0.00000 0.00000 2.63369 R25 2.63583 0.00000 -0.00000 0.00000 -0.00000 2.63583 R26 2.06069 0.00000 0.00000 -0.00000 0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 -0.00000 0.00000 2.62783 R31 2.04658 0.00000 0.00000 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2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 -0.00000 0.00000 -0.00000 2.71260 A1 1.56136 -0.00000 -0.00000 0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 -0.00000 0.00000 -0.00000 1.87569 A3 2.09721 0.00000 0.00000 -0.00000 0.00000 2.09721 A4 1.91070 -0.00000 -0.00000 0.00000 -0.00000 1.91070 A5 2.26821 -0.00000 -0.00000 0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 -0.00000 0.00000 -0.00000 1.95297 A7 1.79173 0.00000 0.00000 -0.00000 0.00000 1.79173 A8 1.79082 -0.00000 -0.00000 0.00000 -0.00000 1.79082 A9 1.87538 -0.00000 0.00000 -0.00000 0.00000 1.87538 A10 1.90163 0.00000 -0.00000 0.00000 -0.00000 1.90163 A11 1.92960 0.00000 -0.00000 0.00000 0.00000 1.92960 A12 1.92490 0.00000 -0.00000 0.00000 -0.00000 1.92490 A13 1.91008 -0.00000 -0.00000 0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 -0.00000 0.00000 1.92177 A15 1.94445 -0.00000 0.00000 -0.00000 0.00000 1.94445 A16 1.95992 0.00000 -0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 -0.00000 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0.00000 1.92810 A55 2.14125 -0.00000 -0.00000 0.00000 -0.00000 2.14125 A56 2.21382 0.00000 0.00000 -0.00000 0.00000 2.21382 A57 1.92114 0.00000 -0.00000 -0.00000 -0.00000 1.92114 A58 2.11133 -0.00000 0.00000 0.00000 0.00000 2.11133 A59 2.25062 0.00000 -0.00000 -0.00000 -0.00000 2.25062 A60 2.06846 -0.00000 -0.00000 0.00000 -0.00000 2.06846 A61 2.08445 0.00000 0.00000 -0.00000 0.00000 2.08445 A62 2.13027 -0.00000 -0.00000 0.00000 -0.00000 2.13027 A63 2.12162 0.00000 -0.00000 -0.00000 -0.00000 2.12162 A64 2.08393 -0.00000 -0.00000 0.00000 -0.00000 2.08392 A65 2.07764 0.00000 0.00000 -0.00000 0.00000 2.07764 A66 2.00330 -0.00000 -0.00000 0.00000 -0.00000 2.00330 A67 2.12355 0.00000 -0.00000 -0.00000 -0.00000 2.12355 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10725 -0.00000 -0.00000 0.00000 -0.00000 2.10725 A70 2.10143 0.00000 -0.00000 -0.00000 -0.00000 2.10143 A71 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A72 2.10697 0.00000 -0.00000 0.00000 -0.00000 2.10697 A73 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0.00000 0.00000 -0.00000 0.00000 3.13973 D98 -0.00241 -0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00193 0.00000 -0.00000 0.00000 -0.00000 -0.00193 D100 3.13912 -0.00000 -0.00000 0.00000 -0.00000 3.13912 D101 -3.13027 -0.00000 0.00000 -0.00000 0.00000 -3.13027 D102 0.02489 0.00000 0.00000 0.00000 0.00000 0.02489 D103 0.00963 -0.00000 0.00000 -0.00000 0.00000 0.00963 D104 -3.11840 0.00000 0.00000 0.00000 0.00000 -3.11839 D105 3.13232 0.00000 0.00000 -0.00000 0.00000 3.13232 D106 -0.00718 0.00000 -0.00000 0.00000 -0.00000 -0.00718 D107 -0.00762 -0.00000 -0.00000 -0.00000 -0.00000 -0.00762 D108 3.13607 0.00000 -0.00000 0.00000 -0.00000 3.13607 D109 -0.00514 0.00000 -0.00000 0.00000 -0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D111 3.12309 -0.00000 -0.00000 -0.00000 -0.00000 3.12309 D112 -0.01174 -0.00000 -0.00000 -0.00000 -0.00000 -0.01174 D113 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D114 -3.13860 0.00000 -0.00000 0.00000 0.00000 -3.13860 D115 3.14063 0.00000 0.00000 -0.00000 0.00000 3.14063 D116 0.00087 -0.00000 0.00000 -0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 0.00000 -0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D119 3.13339 -0.00000 -0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 -0.00000 0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.851081D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708873 2.595366 2 9 0 -3.549899 -0.981870 1.771362 3 9 0 -6.992976 -0.952895 -1.393275 4 8 0 -0.814895 0.231202 -1.270365 5 7 0 -2.111730 2.017693 0.699439 6 7 0 1.553707 -1.055947 0.250851 7 7 0 -1.843999 2.724647 -0.423015 8 7 0 -3.651472 3.571096 0.626996 9 7 0 8.626133 1.001713 -1.667490 10 6 0 -1.512632 -0.224613 -0.138025 11 6 0 -0.879755 -1.584674 0.284824 12 6 0 -1.359979 0.815569 0.999493 13 6 0 -2.998399 -0.432616 -0.467549 14 6 0 -0.817421 -2.562688 -0.892877 15 6 0 0.487349 -1.413737 0.896256 16 6 0 -3.943222 -0.796314 0.490262 17 6 0 -3.470653 -0.255245 -1.767947 18 6 0 2.655984 -0.987363 1.076716 19 6 0 -5.286857 -0.977082 0.213079 20 6 0 -4.810288 -0.426551 -2.099269 21 6 0 -3.195493 2.528518 1.301671 22 6 0 2.413457 -1.305265 2.384418 23 6 0 -5.696580 -0.784503 -1.096947 24 6 0 3.950458 -0.574593 0.500784 25 6 0 -2.794224 3.643730 -0.420071 26 6 0 5.148903 -0.723950 1.209473 27 6 0 3.985170 -0.018204 -0.783533 28 6 0 6.353259 -0.318248 0.657514 29 6 0 5.184389 0.388974 -1.346571 30 6 0 6.374174 0.241651 -0.625175 31 6 0 7.619624 0.661808 -1.202084 32 1 0 -1.533292 -2.001976 1.055951 33 1 0 -0.304794 1.077920 1.097336 34 1 0 -1.724110 0.427689 1.949758 35 1 0 -0.155895 -2.177021 -1.669260 36 1 0 -1.812399 -2.713203 -1.318443 37 1 0 -0.436368 -3.529170 -0.554820 38 1 0 -1.006736 1.179336 -1.369365 39 1 0 -2.756416 0.018052 -2.534808 40 1 0 -5.984388 -1.255955 0.992382 41 1 0 -5.164701 -0.286461 -3.113109 42 1 0 -3.603705 2.118377 2.213973 43 1 0 3.097932 -1.312026 3.219590 44 1 0 -2.863462 4.390514 -1.197672 45 1 0 5.150326 -1.171906 2.196998 46 1 0 3.058059 0.092277 -1.333346 47 1 0 7.277070 -0.438539 1.211730 48 1 0 5.203461 0.821536 -2.340432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446698 0.000000 3 F 8.750548 4.676596 0.000000 4 O 4.602667 4.266601 6.291731 0.000000 5 N 5.071712 3.494957 6.085262 2.958624 0.000000 6 N 2.560235 5.325808 8.703996 3.095339 4.804573 7 N 5.961688 4.632888 6.401381 2.827423 1.353280 8 N 7.155682 4.695677 5.976089 4.775043 2.188404 9 N 9.349482 12.806875 15.743324 9.480739 11.042476 10 C 3.851524 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114937 6.370764 2.391699 3.829715 12 C 3.661857 2.936378 6.370515 2.406420 1.449229 13 C 5.012729 2.370349 4.133316 2.419268 2.855181 14 C 3.921935 4.130809 6.401508 2.819277 5.019023 15 C 1.745798 4.153515 7.836427 3.015942 4.309136 16 C 5.232019 1.352905 3.587928 3.733902 3.364038 17 C 6.248241 3.613997 3.610243 2.745409 3.619518 18 C 2.534929 6.244642 9.960144 4.363564 5.648345 19 C 6.539250 2.333515 2.343459 4.864052 4.391658 20 C 7.395919 4.108375 2.353634 4.133145 4.592310 21 C 5.938538 3.559359 5.814108 4.190498 1.340958 22 C 1.716103 6.003502 10.142786 5.112771 5.861615 23 C 7.494041 3.588090 1.340451 4.989247 4.891876 24 C 3.982462 7.618109 11.112574 5.147316 6.596175 25 C 7.097028 5.173934 6.301238 4.035603 2.088803 26 C 4.707763 8.720745 12.419820 6.529073 7.777758 27 C 4.968324 8.014574 11.034723 4.831132 6.596686 28 C 6.081623 9.987672 13.517785 7.443188 8.781482 29 C 6.286885 9.374887 12.251163 6.001842 7.750628 30 C 6.760763 10.282394 13.442381 7.217970 8.770376 31 C 8.192100 11.674814 14.702785 8.445779 10.007670 32 H 2.776648 2.370471 6.075149 3.303774 4.076694 33 H 3.337922 3.902275 7.420184 2.565763 2.075214 34 H 3.338707 2.313480 6.390840 3.351786 2.059529 35 H 4.386686 4.978507 6.951283 2.528426 5.199197 36 H 4.789371 3.945037 5.471989 3.109156 5.151973 37 H 3.829592 4.646927 7.094315 3.846515 5.928549 38 H 5.213277 4.582865 6.354687 0.972400 2.490743 39 H 6.454323 4.491387 4.493804 2.326747 3.856752 40 H 6.945963 2.570733 2.607769 5.835693 5.079377 41 H 8.348580 5.191265 2.597027 4.752314 5.400489 42 H 5.815968 3.132144 5.825127 4.845565 2.128366 43 H 2.453220 6.811756 11.101078 6.152354 6.676733 44 H 8.044318 6.176476 6.755972 4.637002 3.129602 45 H 4.442048 8.712702 12.664825 7.040964 8.071783 46 H 4.895419 7.379573 10.105408 3.875956 5.879299 47 H 6.783432 10.855028 14.514986 8.490538 9.718286 48 H 7.107695 9.837704 12.361180 6.141184 8.011468 6 7 8 9 10 6 N 0.000000 7 N 5.127513 0.000000 8 N 6.974589 2.255207 0.000000 9 N 7.611387 10.683674 12.751705 0.000000 10 C 3.200745 2.981469 4.423494 10.326552 0.000000 11 C 2.490471 4.472253 5.863571 10.043049 1.558557 12 C 3.542965 2.429482 3.603141 10.337789 1.548945 13 C 4.650409 3.361983 4.201696 11.773993 1.536020 14 C 3.033254 5.406527 6.925688 10.123522 2.553373 15 C 1.296797 4.929693 6.484666 8.868315 2.546306 16 C 5.508262 4.199759 4.379279 12.879343 2.574754 17 C 5.473651 3.651657 4.517669 12.162330 2.547829 18 C 1.379048 6.023127 7.795242 6.865112 4.408485 19 C 6.841123 5.095163 4.850952 14.178274 3.864487 20 C 6.813195 4.640985 4.975596 13.519015 3.842108 21 C 6.042144 2.199896 1.322903 12.284050 3.533338 22 C 2.313750 6.499831 7.978145 7.767718 4.790063 23 C 7.379492 5.254588 5.111329 14.444937 4.328791 24 C 2.457353 6.731576 8.659792 5.389628 5.511434 25 C 6.437515 1.321988 1.355175 11.788167 4.084863 26 C 3.735587 7.966085 9.809857 4.831766 6.814773 27 C 2.838816 6.452318 8.555171 4.833234 5.539414 28 C 4.872913 8.810323 10.734178 3.509116 7.906573 29 C 4.221541 7.463682 9.596525 3.510561 6.832800 30 C 5.068342 8.587462 10.637984 2.595271 7.915581 31 C 6.469702 9.717119 11.783339 1.159827 9.236669 32 H 3.327569 4.962342 5.977443 10.938610 2.141268 33 H 2.953633 2.718884 4.199690 9.349413 2.163696 34 H 3.978887 3.304609 3.917324 10.979140 2.197513 35 H 2.804705 5.331901 7.108636 9.339612 2.827952 36 H 4.066922 5.511171 6.830764 11.085368 2.770619 37 H 3.275108 6.411631 7.883359 10.192931 3.500308 38 H 3.765296 1.996139 4.086637 9.639118 1.934735 39 H 5.243141 3.552158 4.839654 11.457846 2.711172 40 H 7.577120 5.915349 5.373679 15.021295 4.726319 41 H 7.552836 5.227852 5.582024 13.926102 4.710898 42 H 6.366245 3.227668 2.152016 12.879505 3.923530 43 H 3.356132 7.347515 8.724728 7.732913 5.806319 44 H 7.160554 2.101074 2.149841 11.988140 4.924123 45 H 4.091039 8.424261 10.120900 5.633837 7.123531 46 H 2.468030 5.638106 7.807875 5.651741 4.735021 47 H 5.836212 9.791426 11.655561 3.490588 8.895305 48 H 4.853905 7.547517 9.735273 3.492850 7.144992 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078111 0.000000 15 C 1.507329 2.897081 3.869496 2.494696 0.000000 16 C 3.169944 3.087172 1.393689 3.847568 4.491770 17 C 3.562865 3.641471 1.394819 3.623490 4.909772 18 C 3.672238 4.402782 5.887661 4.292492 2.217508 19 C 4.449366 4.387758 2.448824 4.869614 5.830853 20 C 4.740700 4.801023 2.438337 4.686304 6.165441 21 C 4.828558 2.528758 3.455040 6.032548 5.410088 22 C 3.915560 4.544752 6.179273 4.770780 2.436449 23 C 5.074581 5.075569 2.792874 5.197093 6.527616 24 C 4.939419 5.511987 7.017438 5.350465 3.585204 25 C 5.612333 3.474294 4.081732 6.530767 6.170852 26 C 6.159589 6.691767 8.323209 6.587704 4.722711 27 C 5.221371 5.696049 7.002986 5.436105 4.123586 28 C 7.352498 7.803623 9.419785 7.672019 5.972102 29 C 6.582597 6.965253 8.270774 6.703721 5.508378 30 C 7.535453 7.923765 9.398117 7.723667 6.301570 31 C 8.916110 9.246829 10.699519 9.037516 7.718825 32 H 1.093567 2.823435 2.632581 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180640 2.622265 34 H 2.744913 1.089057 2.864841 4.224336 3.064517 35 H 2.166401 4.186605 3.544981 1.090471 2.752860 36 H 2.171144 4.246145 2.707710 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223696 2.422518 2.716318 3.776986 3.753579 39 H 3.747121 3.882957 2.129605 3.621582 4.933987 40 H 5.163910 5.067191 3.424239 5.653255 6.474373 41 H 5.620682 5.709980 3.422457 5.386044 7.020785 42 H 4.985389 2.864713 3.750270 6.271225 5.563176 43 H 4.950675 5.415575 7.178691 5.814338 3.496194 44 H 6.468057 4.457379 4.879946 7.254391 7.021523 45 H 6.339453 6.911450 8.605119 6.862624 4.847037 46 H 4.575699 5.048202 6.140505 4.718283 3.721257 47 H 8.288943 8.730203 10.411785 8.629146 6.866648 48 H 7.048924 7.364365 8.505944 7.056869 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627967 6.794394 0.000000 19 C 1.383786 2.782825 7.989662 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503140 4.153023 6.830213 4.224698 4.786062 22 C 6.652385 7.277873 1.367467 8.007325 8.547402 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896800 7.766724 1.475716 9.250554 9.139631 25 C 4.675777 4.180470 7.306994 5.288289 4.842665 26 C 9.120813 9.131344 2.510309 10.486275 10.498652 27 C 8.067677 7.524264 2.483250 9.374602 8.902695 28 C 10.308930 10.119095 3.780646 11.667214 11.499407 29 C 9.385741 8.689207 3.762905 10.674531 10.056102 30 C 10.429297 9.923379 4.269876 11.754473 11.300957 31 C 11.776653 11.142505 5.705296 13.086859 12.509682 32 H 2.753432 3.844326 4.310442 3.981217 4.814154 33 H 4.137565 4.473235 3.609990 5.461309 5.725486 34 H 2.924512 4.163910 4.685061 4.205069 5.162252 35 H 4.573154 3.832830 4.106377 5.595519 4.991235 36 H 3.389142 2.998903 5.355536 4.175109 3.850429 37 H 4.567135 4.625705 4.322654 5.534443 5.580568 38 H 3.998044 2.878850 4.908504 5.047148 4.192689 39 H 3.350037 1.083006 6.583923 3.865787 2.146102 40 H 2.151686 3.865191 8.644957 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403215 4.637615 7.079738 4.051968 5.151365 43 H 7.569216 8.314964 2.211930 8.913808 9.571534 44 H 5.560412 4.719848 8.034842 6.055919 5.273246 45 H 9.259947 9.533222 2.740589 10.625849 10.873237 46 H 7.289243 6.552383 2.671270 8.554097 7.922543 47 H 11.249154 11.154623 4.655520 12.615054 12.532640 48 H 9.710410 8.759420 4.630188 10.945420 10.094109 21 22 23 24 25 21 C 0.000000 22 C 6.879721 0.000000 23 C 4.794258 8.841029 0.000000 24 C 7.831687 2.538568 9.780703 0.000000 25 C 2.090241 7.712176 5.337703 8.008306 0.000000 26 C 8.956338 3.033329 11.088180 1.400292 9.210066 27 C 7.899100 3.763339 9.717085 1.400087 7.713757 28 C 9.984873 4.413439 12.185818 2.421515 10.026710 29 C 9.045068 4.946593 10.946911 2.421522 8.666609 30 C 10.026018 5.209403 12.123476 2.794359 9.781398 31 C 11.257004 6.620917 13.394930 4.229802 10.860554 32 H 4.832046 4.222210 4.842539 5.693605 5.970141 33 H 3.240699 3.837323 6.111861 4.603677 3.883705 34 H 2.645462 4.506831 5.150956 5.941785 4.135717 35 H 6.340953 4.877892 5.741589 4.913145 6.511712 36 H 6.021095 5.792351 4.342328 6.410442 6.494740 37 H 6.910493 4.659010 5.957930 5.393335 7.551697 38 H 3.707476 5.653481 5.091710 5.580994 3.188967 39 H 4.605844 7.257929 3.369882 7.385675 4.197509 40 H 4.711245 8.512579 2.161110 9.970310 6.014905 41 H 5.593940 9.417496 2.143793 9.809656 5.321467 42 H 1.080347 6.925072 4.875349 8.200761 3.149627 43 H 7.618096 1.079845 9.810923 2.943215 8.516111 44 H 3.134324 8.550973 5.900635 8.600380 1.080344 45 H 9.173191 2.746518 11.342642 2.161853 9.651698 46 H 7.210097 4.023730 8.801610 2.145956 6.906237 47 H 10.885132 5.077513 13.182006 3.404453 10.989025 48 H 9.312418 5.884862 11.087674 3.404658 8.695719 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805045 6.145932 8.074118 7.524360 8.389760 33 H 5.744747 4.810712 6.817067 6.048013 6.948022 34 H 7.008038 6.345516 8.214025 7.654713 8.499829 35 H 6.208010 4.753254 7.158072 5.933556 7.041441 36 H 7.668586 6.415681 8.736029 7.653714 8.731081 37 H 6.494400 5.650592 7.607812 6.897219 7.785083 38 H 6.940086 5.166858 7.779494 6.241411 7.477360 39 H 8.778625 6.965433 9.658685 8.037778 9.330829 40 H 11.148108 10.201862 12.377761 11.529010 12.553620 41 H 11.191359 9.445582 12.119489 10.520481 11.815852 42 H 9.257213 8.434515 10.368262 9.638408 10.542341 43 H 2.931362 4.299554 4.260163 5.300616 5.284875 44 H 9.805614 8.155492 10.514851 8.989015 10.142718 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261772 3.316124 0.000000 34 H 9.863786 2.595877 1.778730 0.000000 35 H 8.290711 3.058536 4.274443 4.726638 0.000000 36 H 10.018348 2.494292 4.741463 4.533668 1.776111 37 H 9.103968 2.475913 4.896142 4.856740 1.774528 38 H 8.643489 4.034869 2.566636 3.477956 3.475486 39 H 10.481067 4.297685 4.508463 4.620043 3.511443 40 H 13.912678 4.513629 6.141317 4.679872 6.473332 41 H 12.961102 5.788884 6.573284 6.162816 5.545003 42 H 11.821766 4.754465 3.634865 2.541872 6.739239 43 H 6.625173 5.158061 4.668442 5.281209 5.936031 44 H 11.126470 6.907394 4.773585 5.187333 7.119398 45 H 4.584070 6.830940 6.002442 7.062414 6.641851 46 H 4.598855 5.583470 4.264796 5.810371 3.948677 47 H 2.674809 8.949362 7.732878 9.072831 8.159129 48 H 2.675666 8.055524 6.498065 8.157946 6.177743 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975368 4.812362 0.000000 39 H 3.135358 4.678222 2.401711 0.000000 40 H 4.986880 6.192081 6.023745 4.948128 0.000000 41 H 4.510857 6.278306 4.741084 2.495395 4.297308 42 H 6.247472 7.042232 4.523976 5.261196 4.306513 43 H 6.831427 5.626115 6.641814 8.315984 9.351584 44 H 7.182069 8.308154 3.713296 4.573599 6.813158 45 H 7.950689 6.658854 7.493777 9.290993 11.200000 46 H 5.620703 5.092347 4.207796 5.937772 9.433588 47 H 9.705376 8.495282 8.826155 10.719881 13.288436 48 H 7.922192 7.343345 6.295835 8.002687 11.857132 41 42 43 44 45 41 H 0.000000 42 H 6.049608 0.000000 43 H 10.460686 7.595450 0.000000 44 H 5.553260 4.165320 9.357851 0.000000 45 H 11.635335 9.351968 2.297313 10.328847 0.000000 46 H 8.421685 7.814580 4.764755 7.318309 4.294074 47 H 13.172889 11.222013 4.718016 11.487182 2.455936 48 H 10.455786 9.999529 6.316580 8.894872 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833375 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6009580465 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5588191530 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1647 1488. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2245 2121. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000393 -0.000002848 -0.000001872 2 9 0.000000272 -0.000001904 -0.000000379 3 9 -0.000000229 0.000001545 0.000000157 4 8 -0.000000206 0.000001336 0.000000475 5 7 0.000000088 -0.000000746 0.000002587 6 7 -0.000000031 -0.000000330 -0.000001265 7 7 -0.000000046 0.000000423 0.000003326 8 7 0.000000161 -0.000000671 0.000004521 9 7 -0.000000288 0.000001671 -0.000000150 10 6 -0.000000019 0.000000141 0.000000124 11 6 0.000000043 -0.000000304 -0.000001476 12 6 0.000000175 -0.000001094 0.000001177 13 6 -0.000000056 0.000000506 0.000000103 14 6 -0.000000159 0.000000943 -0.000002542 15 6 0.000000183 -0.000000974 -0.000001525 16 6 0.000000097 -0.000000507 -0.000000154 17 6 -0.000000285 0.000001922 0.000000350 18 6 0.000000164 -0.000001211 -0.000001389 19 6 -0.000000016 -0.000000203 -0.000000161 20 6 -0.000000332 0.000002283 0.000000392 21 6 0.000000269 -0.000001396 0.000003325 22 6 0.000000363 -0.000002633 -0.000001657 23 6 -0.000000144 0.000001220 0.000000170 24 6 0.000000099 -0.000000616 -0.000001124 25 6 -0.000000017 0.000000451 0.000004480 26 6 0.000000201 -0.000001388 -0.000001496 27 6 -0.000000134 0.000000791 -0.000000548 28 6 0.000000065 -0.000000807 -0.000001235 29 6 -0.000000169 0.000001371 -0.000000284 30 6 -0.000000091 0.000000587 -0.000000647 31 6 -0.000000129 0.000001207 -0.000000397 32 1 0.000000146 -0.000001153 -0.000001814 33 1 0.000000186 -0.000001202 0.000001315 34 1 0.000000309 -0.000002110 0.000000827 35 1 -0.000000282 0.000001774 -0.000002219 36 1 -0.000000236 0.000001413 -0.000002547 37 1 -0.000000118 0.000000576 -0.000003642 38 1 -0.000000192 0.000001483 0.000001524 39 1 -0.000000392 0.000002731 0.000000544 40 1 0.000000156 -0.000001035 -0.000000319 41 1 -0.000000484 0.000003387 0.000000600 42 1 0.000000365 -0.000002372 0.000002950 43 1 0.000000497 -0.000003529 -0.000001795 44 1 -0.000000143 0.000001297 0.000005280 45 1 0.000000336 -0.000002434 -0.000001964 46 1 -0.000000209 0.000001370 -0.000000289 47 1 0.000000194 -0.000001398 -0.000001501 48 1 -0.000000355 0.000002437 0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005280 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000052 RMS 0.000000011 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= -2.27D-11 DEPred=-6.85D-11 R= 3.32D-01 Trust test= 3.32D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-2.71631917D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.88254 0.11746 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 -0.00000 0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 -0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 -0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 -0.00000 0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 0.00000 2.05802 R24 2.63369 0.00000 -0.00000 0.00000 -0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 0.00000 -0.00000 2.62783 R31 2.04658 0.00000 -0.00000 0.00000 -0.00000 2.04658 R32 2.58414 0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 -0.00000 0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 -0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 0.00000 0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 0.00000 -0.00000 2.61830 R44 2.04917 -0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 -0.00000 0.00000 -0.00000 2.04757 R47 2.64509 0.00000 -0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 -0.00000 -0.00000 0.00000 -0.00000 2.64407 R50 2.04862 0.00000 0.00000 -0.00000 0.00000 2.04862 R51 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 0.00000 0.00000 -0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 -0.00000 -0.00000 0.00000 0.00000 2.09721 A4 1.91070 0.00000 0.00000 -0.00000 0.00000 1.91070 A5 2.26821 0.00000 0.00000 -0.00000 0.00000 2.26821 A6 1.95297 0.00000 0.00000 -0.00000 0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 0.00000 -0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 0.00000 -0.00000 0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 0.00000 -0.00000 0.00000 1.90163 A11 1.92960 -0.00000 -0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 0.00000 -0.00000 0.00000 1.92490 A13 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 -0.00000 0.00000 0.00000 1.92177 A15 1.94445 0.00000 -0.00000 0.00000 -0.00000 1.94445 A16 1.95992 -0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85630 0.00000 0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 0.00000 -0.00000 0.00000 1.92548 A19 1.89944 -0.00000 -0.00000 0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 -0.00000 0.00000 -0.00000 1.87472 A21 1.93250 0.00000 0.00000 -0.00000 -0.00000 1.93250 A22 1.89715 -0.00000 -0.00000 0.00000 0.00000 1.89715 A23 1.87827 -0.00000 -0.00000 0.00000 -0.00000 1.87827 A24 1.89912 -0.00000 0.00000 -0.00000 0.00000 1.89912 A25 1.94837 0.00000 -0.00000 0.00000 0.00000 1.94837 A26 1.90769 0.00000 -0.00000 0.00000 0.00000 1.90769 A27 2.14558 0.00000 -0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 -0.00000 -0.00000 0.00000 0.00000 2.10632 A29 2.03128 -0.00000 0.00000 -0.00000 0.00000 2.03128 A30 1.92431 -0.00000 -0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 0.00000 -0.00000 0.00000 -0.00000 1.92868 A32 1.91882 0.00000 0.00000 -0.00000 0.00000 1.91882 A33 1.90060 0.00000 -0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 -0.00000 0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 -0.00000 0.00000 0.00000 1.89261 A36 1.98573 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.123163D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708876 2.595364 2 9 0 -3.549899 -0.981870 1.771362 3 9 0 -6.992976 -0.952894 -1.393276 4 8 0 -0.814895 0.231202 -1.270365 5 7 0 -2.111730 2.017693 0.699440 6 7 0 1.553707 -1.055947 0.250851 7 7 0 -1.844001 2.724645 -0.423015 8 7 0 -3.651469 3.571098 0.627001 9 7 0 8.626133 1.001714 -1.667489 10 6 0 -1.512632 -0.224613 -0.138026 11 6 0 -0.879755 -1.584675 0.284823 12 6 0 -1.359979 0.815568 0.999493 13 6 0 -2.998399 -0.432616 -0.467549 14 6 0 -0.817422 -2.562687 -0.892879 15 6 0 0.487348 -1.413738 0.896255 16 6 0 -3.943222 -0.796314 0.490262 17 6 0 -3.470653 -0.255244 -1.767948 18 6 0 2.655984 -0.987363 1.076715 19 6 0 -5.286857 -0.977082 0.213079 20 6 0 -4.810288 -0.426551 -2.099269 21 6 0 -3.195490 2.528519 1.301675 22 6 0 2.413457 -1.305267 2.384417 23 6 0 -5.696580 -0.784502 -1.096947 24 6 0 3.950457 -0.574593 0.500784 25 6 0 -2.794225 3.643730 -0.420069 26 6 0 5.148901 -0.723944 1.209476 27 6 0 3.985171 -0.018211 -0.783536 28 6 0 6.353258 -0.318241 0.657517 29 6 0 5.184390 0.388968 -1.346574 30 6 0 6.374174 0.241651 -0.625175 31 6 0 7.619623 0.661808 -1.202084 32 1 0 -1.533292 -2.001977 1.055950 33 1 0 -0.304794 1.077919 1.097336 34 1 0 -1.724109 0.427688 1.949758 35 1 0 -0.155895 -2.177020 -1.669262 36 1 0 -1.812399 -2.713202 -1.318445 37 1 0 -0.436368 -3.529169 -0.554823 38 1 0 -1.006737 1.179337 -1.369365 39 1 0 -2.756416 0.018052 -2.534808 40 1 0 -5.984388 -1.255955 0.992382 41 1 0 -5.164701 -0.286461 -3.113109 42 1 0 -3.603701 2.118379 2.213978 43 1 0 3.097931 -1.312028 3.219590 44 1 0 -2.863463 4.390514 -1.197670 45 1 0 5.150324 -1.171893 2.197004 46 1 0 3.058060 0.092265 -1.333352 47 1 0 7.277068 -0.438526 1.211736 48 1 0 5.203462 0.821523 -2.340437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446698 0.000000 3 F 8.750548 4.676596 0.000000 4 O 4.602667 4.266602 6.291731 0.000000 5 N 5.071712 3.494956 6.085261 2.958624 0.000000 6 N 2.560235 5.325808 8.703997 3.095339 4.804573 7 N 5.961689 4.632886 6.401379 2.827423 1.353280 8 N 7.155682 4.695678 5.976093 4.775045 2.188404 9 N 9.349483 12.806875 15.743324 9.480739 11.042475 10 C 3.851524 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114938 6.370763 2.391699 3.829715 12 C 3.661857 2.936378 6.370515 2.406420 1.449229 13 C 5.012729 2.370349 4.133316 2.419268 2.855181 14 C 3.921935 4.130810 6.401508 2.819276 5.019023 15 C 1.745798 4.153515 7.836427 3.015943 4.309136 16 C 5.232019 1.352905 3.587928 3.733902 3.364038 17 C 6.248241 3.613997 3.610243 2.745409 3.619519 18 C 2.534929 6.244641 9.960144 4.363564 5.648344 19 C 6.539250 2.333515 2.343459 4.864052 4.391657 20 C 7.395919 4.108375 2.353634 4.133145 4.592310 21 C 5.938537 3.559360 5.814112 4.190499 1.340958 22 C 1.716103 6.003502 10.142786 5.112771 5.861615 23 C 7.494041 3.588090 1.340451 4.989247 4.891876 24 C 3.982463 7.618109 11.112574 5.147316 6.596175 25 C 7.097028 5.173933 6.301238 4.035603 2.088803 26 C 4.707763 8.720743 12.419820 6.529072 7.777755 27 C 4.968324 8.014575 11.034724 4.831133 6.596690 28 C 6.081624 9.987671 13.517785 7.443187 8.781478 29 C 6.286885 9.374887 12.251164 6.001843 7.750631 30 C 6.760763 10.282394 13.442382 7.217970 8.770376 31 C 8.192100 11.674814 14.702785 8.445779 10.007670 32 H 2.776648 2.370472 6.075148 3.303774 4.076694 33 H 3.337922 3.902274 7.420184 2.565763 2.075214 34 H 3.338707 2.313479 6.390840 3.351786 2.059529 35 H 4.386686 4.978507 6.951283 2.528425 5.199197 36 H 4.789371 3.945038 5.471989 3.109155 5.151973 37 H 3.829592 4.646928 7.094315 3.846515 5.928549 38 H 5.213277 4.582865 6.354687 0.972400 2.490744 39 H 6.454323 4.491387 4.493804 2.326747 3.856753 40 H 6.945963 2.570733 2.607769 5.835693 5.079376 41 H 8.348580 5.191265 2.597027 4.752314 5.400489 42 H 5.815967 3.132147 5.825134 4.845567 2.128366 43 H 2.453220 6.811755 11.101077 6.152354 6.676733 44 H 8.044318 6.176475 6.755971 4.637002 3.129602 45 H 4.442048 8.712701 12.664825 7.040963 8.071777 46 H 4.895419 7.379575 10.105408 3.875959 5.879306 47 H 6.783431 10.855027 14.514986 8.490537 9.718281 48 H 7.107695 9.837705 12.361180 6.141186 8.011473 6 7 8 9 10 6 N 0.000000 7 N 5.127513 0.000000 8 N 6.974589 2.255207 0.000000 9 N 7.611387 10.683675 12.751703 0.000000 10 C 3.200746 2.981468 4.423495 10.326552 0.000000 11 C 2.490471 4.472253 5.863572 10.043049 1.558557 12 C 3.542965 2.429482 3.603141 10.337788 1.548945 13 C 4.650409 3.361982 4.201698 11.773992 1.536020 14 C 3.033254 5.406526 6.925690 10.123522 2.553372 15 C 1.296797 4.929694 6.484666 8.868315 2.546306 16 C 5.508262 4.199757 4.379281 12.879343 2.574754 17 C 5.473651 3.651655 4.517673 12.162330 2.547829 18 C 1.379048 6.023128 7.795241 6.865112 4.408485 19 C 6.841123 5.095160 4.850955 14.178274 3.864487 20 C 6.813195 4.640983 4.975601 13.519015 3.842108 21 C 6.042144 2.199896 1.322903 12.284048 3.533340 22 C 2.313750 6.499832 7.978144 7.767718 4.790063 23 C 7.379492 5.254586 5.111333 14.444937 4.328791 24 C 2.457353 6.731577 8.659791 5.389628 5.511434 25 C 6.437516 1.321988 1.355175 11.788167 4.084863 26 C 3.735588 7.966083 9.809851 4.831766 6.814772 27 C 2.838815 6.452323 8.555175 4.833234 5.539415 28 C 4.872913 8.810321 10.734172 3.509116 7.906572 29 C 4.221540 7.463687 9.596528 3.510561 6.832801 30 C 5.068342 8.587463 10.637983 2.595271 7.915581 31 C 6.469702 9.717120 11.783338 1.159827 9.236668 32 H 3.327569 4.962342 5.977444 10.938610 2.141267 33 H 2.953633 2.718884 4.199689 9.349413 2.163696 34 H 3.978887 3.304609 3.917324 10.979139 2.197513 35 H 2.804706 5.331900 7.108637 9.339612 2.827952 36 H 4.066922 5.511169 6.830766 11.085368 2.770619 37 H 3.275108 6.411630 7.883361 10.192931 3.500308 38 H 3.765297 1.996138 4.086638 9.639118 1.934735 39 H 5.243141 3.552157 4.839658 11.457847 2.711172 40 H 7.577120 5.915347 5.373681 15.021295 4.726319 41 H 7.552836 5.227850 5.582029 13.926102 4.710898 42 H 6.366245 3.227668 2.152016 12.879502 3.923532 43 H 3.356132 7.347516 8.724726 7.732914 5.806319 44 H 7.160554 2.101074 2.149841 11.988140 4.924123 45 H 4.091040 8.424256 10.120891 5.633837 7.123530 46 H 2.468029 5.638115 7.807884 5.651741 4.735023 47 H 5.836212 9.791423 11.655553 3.490588 8.895304 48 H 4.853904 7.547524 9.735279 3.492850 7.144994 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078111 0.000000 15 C 1.507329 2.897081 3.869496 2.494696 0.000000 16 C 3.169944 3.087171 1.393689 3.847568 4.491770 17 C 3.562864 3.641472 1.394819 3.623489 4.909772 18 C 3.672238 4.402781 5.887661 4.292493 2.217508 19 C 4.449366 4.387758 2.448824 4.869614 5.830853 20 C 4.740699 4.801023 2.438337 4.686303 6.165440 21 C 4.828559 2.528758 3.455043 6.032550 5.410088 22 C 3.915560 4.544752 6.179273 4.770781 2.436449 23 C 5.074581 5.075569 2.792874 5.197093 6.527616 24 C 4.939419 5.511986 7.017438 5.350466 3.585204 25 C 5.612333 3.474294 4.081733 6.530767 6.170852 26 C 6.159590 6.691764 8.323208 6.587707 4.722711 27 C 5.221370 5.696051 7.002987 5.436102 4.123585 28 C 7.352499 7.803620 9.419785 7.672021 5.972102 29 C 6.582596 6.965255 8.270775 6.703718 5.508378 30 C 7.535453 7.923765 9.398117 7.723667 6.301570 31 C 8.916110 9.246828 10.699519 9.037516 7.718825 32 H 1.093567 2.823435 2.632581 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180640 2.622266 34 H 2.744913 1.089057 2.864841 4.224336 3.064517 35 H 2.166401 4.186604 3.544981 1.090471 2.752860 36 H 2.171144 4.246145 2.707710 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223697 2.422518 2.716318 3.776986 3.753579 39 H 3.747120 3.882957 2.129605 3.621581 4.933987 40 H 5.163910 5.067190 3.424239 5.653256 6.474373 41 H 5.620681 5.709980 3.422457 5.386044 7.020785 42 H 4.985391 2.864713 3.750274 6.271227 5.563176 43 H 4.950675 5.415575 7.178691 5.814339 3.496194 44 H 6.468057 4.457379 4.879945 7.254391 7.021524 45 H 6.339454 6.911445 8.605118 6.862628 4.847038 46 H 4.575697 5.048208 6.140506 4.718278 3.721257 47 H 8.288944 8.730199 10.411784 8.629149 6.866648 48 H 7.048923 7.364369 8.505945 7.056865 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627967 6.794394 0.000000 19 C 1.383786 2.782825 7.989662 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503143 4.153027 6.830212 4.224701 4.786066 22 C 6.652385 7.277873 1.367467 8.007325 8.547402 23 C 2.365087 2.384347 8.633151 1.386047 1.385025 24 C 7.896800 7.766724 1.475716 9.250554 9.139631 25 C 4.675776 4.180471 7.306995 5.288289 4.842666 26 C 9.120812 9.131344 2.510309 10.486274 10.498652 27 C 8.067677 7.524265 2.483250 9.374603 8.902696 28 C 10.308930 10.119095 3.780646 11.667214 11.499407 29 C 9.385742 8.689208 3.762905 10.674531 10.056103 30 C 10.429297 9.923379 4.269877 11.754473 11.300957 31 C 11.776653 11.142505 5.705296 13.086859 12.509683 32 H 2.753432 3.844325 4.310442 3.981217 4.814154 33 H 4.137565 4.473236 3.609990 5.461309 5.725486 34 H 2.924512 4.163910 4.685061 4.205069 5.162252 35 H 4.573154 3.832829 4.106378 5.595519 4.991234 36 H 3.389143 2.998902 5.355536 4.175109 3.850428 37 H 4.567135 4.625704 4.322654 5.534444 5.580567 38 H 3.998043 2.878850 4.908505 5.047148 4.192688 39 H 3.350037 1.083006 6.583923 3.865787 2.146102 40 H 2.151686 3.865191 8.644957 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403220 4.637620 7.079736 4.051974 5.151371 43 H 7.569216 8.314964 2.211930 8.913808 9.571534 44 H 5.560411 4.719848 8.034842 6.055917 5.273246 45 H 9.259946 9.533222 2.740589 10.625849 10.873237 46 H 7.289245 6.552384 2.671270 8.554098 7.922544 47 H 11.249153 11.154623 4.655520 12.615053 12.532640 48 H 9.710411 8.759421 4.630188 10.945420 10.094109 21 22 23 24 25 21 C 0.000000 22 C 6.879720 0.000000 23 C 4.794262 8.841029 0.000000 24 C 7.831686 2.538568 9.780703 0.000000 25 C 2.090241 7.712176 5.337703 8.008306 0.000000 26 C 8.956333 3.033328 11.088180 1.400292 9.210062 27 C 7.899103 3.763340 9.717085 1.400087 7.713762 28 C 9.984868 4.413439 12.185818 2.421515 10.026707 29 C 9.045070 4.946594 10.946911 2.421522 8.666613 30 C 10.026016 5.209404 12.123476 2.794359 9.781398 31 C 11.257002 6.620917 13.394930 4.229802 10.860554 32 H 4.832047 4.222210 4.842539 5.693605 5.970142 33 H 3.240697 3.837323 6.111861 4.603677 3.883705 34 H 2.645461 4.506830 5.150956 5.941785 4.135717 35 H 6.340954 4.877892 5.741589 4.913146 6.511712 36 H 6.021098 5.792351 4.342328 6.410442 6.494740 37 H 6.910494 4.659010 5.957930 5.393335 7.551697 38 H 3.707477 5.653482 5.091710 5.580994 3.188967 39 H 4.605848 7.257929 3.369882 7.385675 4.197510 40 H 4.711248 8.512578 2.161110 9.970310 6.014904 41 H 5.593945 9.417496 2.143793 9.809656 5.321468 42 H 1.080347 6.925070 4.875355 8.200759 3.149627 43 H 7.618094 1.079845 9.810923 2.943215 8.516112 44 H 3.134324 8.550974 5.900634 8.600381 1.080344 45 H 9.173183 2.746517 11.342642 2.161853 9.651692 46 H 7.210104 4.023731 8.801610 2.145956 6.906246 47 H 10.885124 5.077513 13.182005 3.404453 10.989019 48 H 9.312423 5.884863 11.087674 3.404658 8.695727 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805046 6.145931 8.074119 7.524359 8.389760 33 H 5.744744 4.810715 6.817064 6.048015 6.948022 34 H 7.008035 6.345518 8.214022 7.654715 8.499829 35 H 6.208013 4.753251 7.158075 5.933554 7.041441 36 H 7.668588 6.415679 8.736031 7.653712 8.731081 37 H 6.494403 5.650588 7.607815 6.897216 7.785083 38 H 6.940085 5.166861 7.779493 6.241414 7.477360 39 H 8.778626 6.965433 9.658685 8.037778 9.330829 40 H 11.148107 10.201862 12.377760 11.529010 12.553620 41 H 11.191360 9.445582 12.119489 10.520481 11.815852 42 H 9.257207 8.434517 10.368256 9.638409 10.542338 43 H 2.931362 4.299555 4.260162 5.300617 5.284875 44 H 9.805611 8.155498 10.514849 8.989020 10.142719 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261772 3.316124 0.000000 34 H 9.863786 2.595877 1.778730 0.000000 35 H 8.290711 3.058536 4.274443 4.726638 0.000000 36 H 10.018348 2.494292 4.741463 4.533668 1.776111 37 H 9.103968 2.475914 4.896142 4.856740 1.774527 38 H 8.643489 4.034869 2.566636 3.477956 3.475485 39 H 10.481067 4.297685 4.508463 4.620043 3.511442 40 H 13.912678 4.513629 6.141316 4.679871 6.473333 41 H 12.961103 5.788884 6.573285 6.162816 5.545002 42 H 11.821763 4.754467 3.634864 2.541872 6.739241 43 H 6.625174 5.158061 4.668442 5.281208 5.936031 44 H 11.126471 6.907394 4.773586 5.187332 7.119398 45 H 4.584070 6.830942 6.002436 7.062409 6.641856 46 H 4.598855 5.583469 4.264803 5.810376 3.948670 47 H 2.674809 8.949363 7.732873 9.072827 8.159132 48 H 2.675666 8.055523 6.498070 8.157949 6.177738 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975367 4.812362 0.000000 39 H 3.135356 4.678220 2.401711 0.000000 40 H 4.986881 6.192081 6.023745 4.948128 0.000000 41 H 4.510856 6.278306 4.741084 2.495395 4.297308 42 H 6.247476 7.042234 4.523978 5.261201 4.306518 43 H 6.831427 5.626116 6.641814 8.315984 9.351584 44 H 7.182069 8.308154 3.713297 4.573600 6.813157 45 H 7.950694 6.658861 7.493775 9.290993 11.200000 46 H 5.620698 5.092339 4.207802 5.937772 9.433589 47 H 9.705379 8.495287 8.826153 10.719881 13.288435 48 H 7.922189 7.343339 6.295838 8.002688 11.857132 41 42 43 44 45 41 H 0.000000 42 H 6.049614 0.000000 43 H 10.460686 7.595448 0.000000 44 H 5.553260 4.165320 9.357852 0.000000 45 H 11.635335 9.351959 2.297311 10.328841 0.000000 46 H 8.421685 7.814586 4.764757 7.318319 4.294074 47 H 13.172890 11.222005 4.718015 11.487177 2.455936 48 H 10.455786 9.999533 6.316581 8.894880 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833374 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6009022603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5587633742 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1329 231. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000382 -0.000002815 -0.000001858 2 9 0.000000279 -0.000001906 -0.000000388 3 9 -0.000000213 0.000001552 0.000000168 4 8 -0.000000195 0.000001335 0.000000471 5 7 0.000000160 -0.000000739 0.000002627 6 7 -0.000000005 -0.000000327 -0.000001265 7 7 -0.000000004 0.000000493 0.000003341 8 7 0.000000088 -0.000000712 0.000004489 9 7 -0.000000279 0.000001671 -0.000000154 10 6 -0.000000010 0.000000136 0.000000096 11 6 0.000000041 -0.000000331 -0.000001462 12 6 0.000000178 -0.000001087 0.000001179 13 6 -0.000000039 0.000000515 0.000000095 14 6 -0.000000159 0.000000939 -0.000002539 15 6 0.000000178 -0.000001001 -0.000001528 16 6 0.000000038 -0.000000522 -0.000000144 17 6 -0.000000297 0.000001921 0.000000342 18 6 0.000000131 -0.000001210 -0.000001412 19 6 0.000000012 -0.000000200 -0.000000145 20 6 -0.000000341 0.000002281 0.000000408 21 6 0.000000197 -0.000001390 0.000003301 22 6 0.000000366 -0.000002630 -0.000001661 23 6 -0.000000159 0.000001212 0.000000139 24 6 0.000000124 -0.000000612 -0.000001112 25 6 0.000000001 0.000000461 0.000004489 26 6 0.000000176 -0.000001406 -0.000001498 27 6 -0.000000133 0.000000802 -0.000000540 28 6 0.000000099 -0.000000864 -0.000001210 29 6 -0.000000240 0.000001423 -0.000000303 30 6 -0.000000131 0.000000568 -0.000000611 31 6 -0.000000062 0.000001230 -0.000000428 32 1 0.000000148 -0.000001150 -0.000001820 33 1 0.000000185 -0.000001211 0.000001310 34 1 0.000000313 -0.000002114 0.000000833 35 1 -0.000000280 0.000001775 -0.000002221 36 1 -0.000000230 0.000001414 -0.000002544 37 1 -0.000000120 0.000000578 -0.000003637 38 1 -0.000000203 0.000001472 0.000001534 39 1 -0.000000382 0.000002740 0.000000553 40 1 0.000000151 -0.000001033 -0.000000320 41 1 -0.000000481 0.000003383 0.000000601 42 1 0.000000368 -0.000002385 0.000002943 43 1 0.000000498 -0.000003530 -0.000001798 44 1 -0.000000133 0.000001297 0.000005284 45 1 0.000000342 -0.000002487 -0.000001997 46 1 -0.000000211 0.000001425 -0.000000260 47 1 0.000000206 -0.000001451 -0.000001533 48 1 -0.000000355 0.000002492 0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005284 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000061 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -9.55D-12 DEPred=-1.12D-12 R= 8.50D+00 Trust test= 8.50D+00 RLast= 1.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-9.82614940D-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: 0.14534 0.85466 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 -0.00000 0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 -0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 -0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 -0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 -0.00000 0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 -0.00000 0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 -0.00000 0.00000 -0.00000 2.84844 R21 2.06654 0.00000 -0.00000 0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 0.00000 -0.00000 2.06302 R23 2.05802 0.00000 -0.00000 0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 -0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.421955D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708874 2.595366 2 9 0 -3.549899 -0.981869 1.771362 3 9 0 -6.992976 -0.952895 -1.393276 4 8 0 -0.814895 0.231202 -1.270364 5 7 0 -2.111730 2.017693 0.699439 6 7 0 1.553707 -1.055947 0.250851 7 7 0 -1.843999 2.724646 -0.423016 8 7 0 -3.651470 3.571097 0.626997 9 7 0 8.626132 1.001714 -1.667490 10 6 0 -1.512632 -0.224613 -0.138025 11 6 0 -0.879755 -1.584674 0.284824 12 6 0 -1.359979 0.815569 0.999493 13 6 0 -2.998399 -0.432616 -0.467549 14 6 0 -0.817422 -2.562688 -0.892877 15 6 0 0.487348 -1.413737 0.896257 16 6 0 -3.943222 -0.796314 0.490262 17 6 0 -3.470653 -0.255245 -1.767947 18 6 0 2.655984 -0.987363 1.076716 19 6 0 -5.286857 -0.977082 0.213079 20 6 0 -4.810287 -0.426552 -2.099269 21 6 0 -3.195492 2.528519 1.301671 22 6 0 2.413457 -1.305267 2.384418 23 6 0 -5.696580 -0.784503 -1.096947 24 6 0 3.950457 -0.574593 0.500784 25 6 0 -2.794224 3.643730 -0.420071 26 6 0 5.148902 -0.723950 1.209473 27 6 0 3.985170 -0.018203 -0.783533 28 6 0 6.353259 -0.318247 0.657514 29 6 0 5.184388 0.388975 -1.346571 30 6 0 6.374174 0.241652 -0.625175 31 6 0 7.619623 0.661809 -1.202084 32 1 0 -1.533292 -2.001976 1.055952 33 1 0 -0.304794 1.077920 1.097336 34 1 0 -1.724110 0.427689 1.949758 35 1 0 -0.155895 -2.177021 -1.669260 36 1 0 -1.812400 -2.713204 -1.318443 37 1 0 -0.436368 -3.529170 -0.554820 38 1 0 -1.006736 1.179336 -1.369365 39 1 0 -2.756415 0.018051 -2.534808 40 1 0 -5.984388 -1.255955 0.992382 41 1 0 -5.164700 -0.286462 -3.113109 42 1 0 -3.603704 2.118379 2.213974 43 1 0 3.097932 -1.312027 3.219590 44 1 0 -2.863461 4.390514 -1.197672 45 1 0 5.150326 -1.171906 2.196998 46 1 0 3.058058 0.092277 -1.333346 47 1 0 7.277070 -0.438538 1.211730 48 1 0 5.203460 0.821536 -2.340432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446699 0.000000 3 F 8.750548 4.676596 0.000000 4 O 4.602667 4.266602 6.291731 0.000000 5 N 5.071713 3.494957 6.085262 2.958624 0.000000 6 N 2.560235 5.325808 8.703996 3.095339 4.804572 7 N 5.961689 4.632887 6.401380 2.827423 1.353280 8 N 7.155683 4.695678 5.976091 4.775044 2.188404 9 N 9.349482 12.806875 15.743323 9.480738 11.042475 10 C 3.851524 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114937 6.370763 2.391699 3.829715 12 C 3.661858 2.936378 6.370515 2.406420 1.449229 13 C 5.012729 2.370349 4.133316 2.419268 2.855181 14 C 3.921935 4.130809 6.401507 2.819277 5.019023 15 C 1.745798 4.153515 7.836427 3.015942 4.309137 16 C 5.232020 1.352905 3.587928 3.733902 3.364038 17 C 6.248241 3.613997 3.610243 2.745409 3.619518 18 C 2.534929 6.244642 9.960144 4.363564 5.648345 19 C 6.539250 2.333515 2.343459 4.864052 4.391658 20 C 7.395919 4.108375 2.353634 4.133145 4.592310 21 C 5.938538 3.559360 5.814110 4.190499 1.340958 22 C 1.716103 6.003503 10.142786 5.112771 5.861615 23 C 7.494041 3.588090 1.340451 4.989247 4.891877 24 C 3.982462 7.618109 11.112574 5.147315 6.596175 25 C 7.097028 5.173934 6.301239 4.035603 2.088803 26 C 4.707763 8.720745 12.419820 6.529072 7.777758 27 C 4.968324 8.014574 11.034723 4.831131 6.596686 28 C 6.081624 9.987672 13.517784 7.443187 8.781481 29 C 6.286885 9.374886 12.251163 6.001841 7.750627 30 C 6.760763 10.282394 13.442381 7.217970 8.770375 31 C 8.192100 11.674814 14.702784 8.445779 10.007669 32 H 2.776648 2.370471 6.075149 3.303774 4.076694 33 H 3.337922 3.902274 7.420184 2.565763 2.075214 34 H 3.338708 2.313479 6.390840 3.351786 2.059529 35 H 4.386686 4.978507 6.951282 2.528426 5.199197 36 H 4.789371 3.945037 5.471988 3.109156 5.151973 37 H 3.829592 4.646928 7.094315 3.846515 5.928549 38 H 5.213277 4.582865 6.354687 0.972400 2.490743 39 H 6.454323 4.491387 4.493804 2.326747 3.856752 40 H 6.945964 2.570733 2.607769 5.835693 5.079377 41 H 8.348580 5.191265 2.597027 4.752314 5.400489 42 H 5.815969 3.132146 5.825130 4.845566 2.128366 43 H 2.453220 6.811757 11.101078 6.152354 6.676734 44 H 8.044318 6.176477 6.755973 4.637002 3.129602 45 H 4.442048 8.712703 12.664825 7.040964 8.071783 46 H 4.895419 7.379573 10.105407 3.875956 5.879298 47 H 6.783432 10.855029 14.514986 8.490538 9.718285 48 H 7.107695 9.837704 12.361179 6.141184 8.011467 6 7 8 9 10 6 N 0.000000 7 N 5.127512 0.000000 8 N 6.974589 2.255207 0.000000 9 N 7.611387 10.683673 12.751703 0.000000 10 C 3.200745 2.981468 4.423495 10.326552 0.000000 11 C 2.490471 4.472253 5.863571 10.043049 1.558557 12 C 3.542965 2.429482 3.603141 10.337788 1.548945 13 C 4.650409 3.361983 4.201697 11.773992 1.536020 14 C 3.033254 5.406526 6.925689 10.123522 2.553372 15 C 1.296797 4.929693 6.484666 8.868315 2.546306 16 C 5.508262 4.199758 4.379280 12.879343 2.574754 17 C 5.473651 3.651656 4.517671 12.162329 2.547829 18 C 1.379048 6.023127 7.795242 6.865112 4.408485 19 C 6.841123 5.095162 4.850954 14.178274 3.864487 20 C 6.813195 4.640985 4.975599 13.519014 3.842108 21 C 6.042144 2.199896 1.322903 12.284049 3.533339 22 C 2.313750 6.499832 7.978145 7.767718 4.790063 23 C 7.379492 5.254587 5.111332 14.444936 4.328791 24 C 2.457353 6.731576 8.659791 5.389628 5.511434 25 C 6.437515 1.321988 1.355175 11.788165 4.084863 26 C 3.735587 7.966085 9.809856 4.831766 6.814773 27 C 2.838816 6.452318 8.555170 4.833234 5.539414 28 C 4.872913 8.810323 10.734176 3.509116 7.906572 29 C 4.221541 7.463682 9.596524 3.510561 6.832800 30 C 5.068342 8.587462 10.637983 2.595271 7.915581 31 C 6.469702 9.717118 11.783337 1.159827 9.236668 32 H 3.327569 4.962342 5.977443 10.938610 2.141267 33 H 2.953633 2.718884 4.199690 9.349413 2.163696 34 H 3.978887 3.304609 3.917324 10.979140 2.197513 35 H 2.804706 5.331900 7.108636 9.339613 2.827952 36 H 4.066922 5.511170 6.830765 11.085369 2.770619 37 H 3.275109 6.411631 7.883360 10.192932 3.500308 38 H 3.765296 1.996139 4.086637 9.639117 1.934735 39 H 5.243140 3.552158 4.839656 11.457846 2.711172 40 H 7.577119 5.915349 5.373681 15.021295 4.726319 41 H 7.552836 5.227851 5.582027 13.926101 4.710898 42 H 6.366245 3.227668 2.152016 12.879503 3.923531 43 H 3.356132 7.347516 8.724728 7.732913 5.806320 44 H 7.160553 2.101074 2.149841 11.988138 4.924123 45 H 4.091039 8.424261 10.120899 5.633837 7.123531 46 H 2.468030 5.638106 7.807875 5.651741 4.735020 47 H 5.836212 9.791426 11.655560 3.490588 8.895305 48 H 4.853905 7.547516 9.735271 3.492850 7.144992 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078111 0.000000 15 C 1.507329 2.897082 3.869496 2.494696 0.000000 16 C 3.169944 3.087171 1.393689 3.847567 4.491770 17 C 3.562864 3.641471 1.394819 3.623489 4.909772 18 C 3.672238 4.402782 5.887661 4.292493 2.217508 19 C 4.449366 4.387758 2.448824 4.869613 5.830853 20 C 4.740700 4.801023 2.438337 4.686303 6.165440 21 C 4.828558 2.528758 3.455042 6.032549 5.410089 22 C 3.915560 4.544753 6.179273 4.770780 2.436449 23 C 5.074581 5.075569 2.792874 5.197093 6.527616 24 C 4.939419 5.511986 7.017438 5.350466 3.585204 25 C 5.612333 3.474294 4.081733 6.530767 6.170852 26 C 6.159589 6.691767 8.323208 6.587705 4.722711 27 C 5.221371 5.696049 7.002986 5.436105 4.123586 28 C 7.352499 7.803623 9.419785 7.672020 5.972102 29 C 6.582597 6.965252 8.270774 6.703721 5.508378 30 C 7.535453 7.923765 9.398117 7.723667 6.301570 31 C 8.916110 9.246828 10.699519 9.037517 7.718825 32 H 1.093567 2.823435 2.632581 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180641 2.622266 34 H 2.744913 1.089057 2.864841 4.224336 3.064517 35 H 2.166401 4.186605 3.544980 1.090471 2.752860 36 H 2.171144 4.246145 2.707710 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223697 2.422518 2.716318 3.776986 3.753579 39 H 3.747120 3.882957 2.129605 3.621581 4.933987 40 H 5.163910 5.067191 3.424239 5.653255 6.474373 41 H 5.620681 5.709980 3.422457 5.386044 7.020785 42 H 4.985390 2.864713 3.750272 6.271226 5.563176 43 H 4.950675 5.415576 7.178691 5.814338 3.496194 44 H 6.468057 4.457379 4.879946 7.254391 7.021523 45 H 6.339453 6.911450 8.605119 6.862624 4.847037 46 H 4.575699 5.048202 6.140504 4.718283 3.721257 47 H 8.288943 8.730202 10.411785 8.629147 6.866648 48 H 7.048924 7.364364 8.505944 7.056869 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627967 6.794394 0.000000 19 C 1.383786 2.782825 7.989662 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503142 4.153025 6.830213 4.224699 4.786064 22 C 6.652385 7.277873 1.367467 8.007325 8.547402 23 C 2.365087 2.384347 8.633151 1.386047 1.385025 24 C 7.896800 7.766724 1.475716 9.250554 9.139630 25 C 4.675777 4.180470 7.306994 5.288290 4.842666 26 C 9.120813 9.131344 2.510309 10.486275 10.498651 27 C 8.067676 7.524264 2.483250 9.374602 8.902695 28 C 10.308930 10.119094 3.780646 11.667214 11.499407 29 C 9.385741 8.689207 3.762905 10.674531 10.056102 30 C 10.429297 9.923379 4.269876 11.754473 11.300957 31 C 11.776652 11.142504 5.705296 13.086859 12.509682 32 H 2.753432 3.844326 4.310442 3.981217 4.814154 33 H 4.137565 4.473236 3.609990 5.461309 5.725486 34 H 2.924512 4.163910 4.685062 4.205069 5.162252 35 H 4.573153 3.832829 4.106378 5.595518 4.991234 36 H 3.389142 2.998903 5.355536 4.175108 3.850428 37 H 4.567135 4.625705 4.322654 5.534443 5.580567 38 H 3.998044 2.878850 4.908504 5.047148 4.192689 39 H 3.350037 1.083006 6.583922 3.865787 2.146102 40 H 2.151686 3.865191 8.644957 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403218 4.637617 7.079738 4.051971 5.151367 43 H 7.569217 8.314964 2.211930 8.913809 9.571534 44 H 5.560412 4.719849 8.034842 6.055919 5.273247 45 H 9.259947 9.533222 2.740589 10.625849 10.873237 46 H 7.289243 6.552382 2.671270 8.554097 7.922543 47 H 11.249154 11.154623 4.655520 12.615054 12.532640 48 H 9.710410 8.759419 4.630188 10.945419 10.094108 21 22 23 24 25 21 C 0.000000 22 C 6.879721 0.000000 23 C 4.794260 8.841030 0.000000 24 C 7.831687 2.538568 9.780703 0.000000 25 C 2.090241 7.712177 5.337704 8.008305 0.000000 26 C 8.956337 3.033329 11.088180 1.400292 9.210065 27 C 7.899099 3.763339 9.717084 1.400087 7.713756 28 C 9.984872 4.413439 12.185818 2.421515 10.026709 29 C 9.045067 4.946594 10.946910 2.421522 8.666607 30 C 10.026016 5.209403 12.123476 2.794359 9.781397 31 C 11.257003 6.620917 13.394930 4.229802 10.860553 32 H 4.832047 4.222210 4.842539 5.693605 5.970142 33 H 3.240698 3.837323 6.111861 4.603677 3.883705 34 H 2.645462 4.506831 5.150956 5.941785 4.135717 35 H 6.340954 4.877892 5.741589 4.913146 6.511712 36 H 6.021096 5.792351 4.342327 6.410442 6.494741 37 H 6.910494 4.659009 5.957930 5.393335 7.551697 38 H 3.707477 5.653482 5.091710 5.580994 3.188967 39 H 4.605845 7.257929 3.369882 7.385675 4.197510 40 H 4.711247 8.512579 2.161110 9.970310 6.014905 41 H 5.593942 9.417496 2.143793 9.809656 5.321468 42 H 1.080347 6.925072 4.875352 8.200760 3.149627 43 H 7.618096 1.079845 9.810924 2.943215 8.516112 44 H 3.134324 8.550974 5.900636 8.600379 1.080344 45 H 9.173191 2.746518 11.342642 2.161853 9.651698 46 H 7.210096 4.023730 8.801609 2.145956 6.906236 47 H 10.885130 5.077513 13.182005 3.404453 10.989024 48 H 9.312416 5.884862 11.087673 3.404658 8.695718 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805045 6.145932 8.074118 7.524360 8.389760 33 H 5.744747 4.810711 6.817067 6.048012 6.948022 34 H 7.008038 6.345516 8.214025 7.654713 8.499829 35 H 6.208011 4.753254 7.158073 5.933557 7.041441 36 H 7.668586 6.415681 8.736029 7.653715 8.731081 37 H 6.494400 5.650592 7.607813 6.897219 7.785084 38 H 6.940085 5.166858 7.779493 6.241411 7.477359 39 H 8.778625 6.965432 9.658684 8.037777 9.330828 40 H 11.148108 10.201862 12.377761 11.529009 12.553620 41 H 11.191359 9.445582 12.119488 10.520481 11.815851 42 H 9.257212 8.434514 10.368260 9.638407 10.542339 43 H 2.931362 4.299554 4.260163 5.300616 5.284875 44 H 9.805614 8.155492 10.514850 8.989014 10.142717 45 H 1.084376 3.401791 2.132086 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261772 3.316124 0.000000 34 H 9.863786 2.595877 1.778730 0.000000 35 H 8.290711 3.058536 4.274443 4.726638 0.000000 36 H 10.018348 2.494292 4.741463 4.533668 1.776111 37 H 9.103969 2.475914 4.896142 4.856740 1.774528 38 H 8.643488 4.034869 2.566636 3.477956 3.475486 39 H 10.481066 4.297685 4.508463 4.620043 3.511442 40 H 13.912678 4.513629 6.141317 4.679871 6.473332 41 H 12.961102 5.788884 6.573285 6.162816 5.545002 42 H 11.821765 4.754466 3.634864 2.541872 6.739240 43 H 6.625173 5.158061 4.668442 5.281210 5.936031 44 H 11.126469 6.907394 4.773586 5.187333 7.119398 45 H 4.584070 6.830941 6.002442 7.062415 6.641851 46 H 4.598855 5.583470 4.264796 5.810371 3.948677 47 H 2.674809 8.949362 7.732877 9.072831 8.159129 48 H 2.675666 8.055524 6.498065 8.157945 6.177743 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975368 4.812362 0.000000 39 H 3.135357 4.678221 2.401711 0.000000 40 H 4.986880 6.192081 6.023745 4.948128 0.000000 41 H 4.510856 6.278306 4.741084 2.495395 4.297308 42 H 6.247474 7.042233 4.523977 5.261198 4.306515 43 H 6.831427 5.626115 6.641814 8.315984 9.351585 44 H 7.182069 8.308154 3.713296 4.573600 6.813159 45 H 7.950690 6.658855 7.493777 9.290993 11.200001 46 H 5.620703 5.092347 4.207796 5.937771 9.433587 47 H 9.705376 8.495283 8.826154 10.719881 13.288436 48 H 7.922193 7.343345 6.295834 8.002686 11.857131 41 42 43 44 45 41 H 0.000000 42 H 6.049610 0.000000 43 H 10.460686 7.595451 0.000000 44 H 5.553261 4.165320 9.357852 0.000000 45 H 11.635335 9.351967 2.297313 10.328847 0.000000 46 H 8.421684 7.814579 4.764755 7.318308 4.294074 47 H 13.172889 11.222012 4.718016 11.487181 2.455936 48 H 10.455785 9.999528 6.316580 8.894870 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833374 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6009208315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5587819419 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3594 839. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1295 818. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000373 -0.000002853 -0.000001862 2 9 0.000000281 -0.000001909 -0.000000388 3 9 -0.000000223 0.000001553 0.000000167 4 8 -0.000000198 0.000001350 0.000000471 5 7 0.000000135 -0.000000771 0.000002576 6 7 -0.000000003 -0.000000328 -0.000001219 7 7 -0.000000066 0.000000423 0.000003278 8 7 0.000000151 -0.000000649 0.000004533 9 7 -0.000000356 0.000001645 -0.000000116 10 6 -0.000000000 0.000000124 0.000000109 11 6 0.000000035 -0.000000317 -0.000001455 12 6 0.000000185 -0.000001101 0.000001169 13 6 -0.000000041 0.000000519 0.000000094 14 6 -0.000000161 0.000000944 -0.000002536 15 6 0.000000203 -0.000000974 -0.000001550 16 6 0.000000038 -0.000000522 -0.000000134 17 6 -0.000000302 0.000001919 0.000000336 18 6 0.000000127 -0.000001204 -0.000001439 19 6 -0.000000001 -0.000000195 -0.000000165 20 6 -0.000000353 0.000002277 0.000000417 21 6 0.000000241 -0.000001356 0.000003359 22 6 0.000000375 -0.000002617 -0.000001675 23 6 -0.000000128 0.000001222 0.000000148 24 6 0.000000118 -0.000000612 -0.000001122 25 6 -0.000000015 0.000000446 0.000004487 26 6 0.000000139 -0.000001299 -0.000001478 27 6 -0.000000138 0.000000685 -0.000000547 28 6 0.000000054 -0.000000820 -0.000001031 29 6 -0.000000357 0.000001316 -0.000000406 30 6 -0.000000250 0.000000524 -0.000000552 31 6 0.000000251 0.000001338 -0.000000575 32 1 0.000000149 -0.000001155 -0.000001821 33 1 0.000000184 -0.000001206 0.000001311 34 1 0.000000308 -0.000002114 0.000000836 35 1 -0.000000278 0.000001778 -0.000002223 36 1 -0.000000234 0.000001413 -0.000002548 37 1 -0.000000119 0.000000577 -0.000003643 38 1 -0.000000199 0.000001474 0.000001532 39 1 -0.000000385 0.000002734 0.000000551 40 1 0.000000155 -0.000001031 -0.000000318 41 1 -0.000000478 0.000003383 0.000000603 42 1 0.000000374 -0.000002375 0.000002964 43 1 0.000000499 -0.000003532 -0.000001791 44 1 -0.000000144 0.000001291 0.000005277 45 1 0.000000338 -0.000002406 -0.000001960 46 1 -0.000000183 0.000001348 -0.000000292 47 1 0.000000222 -0.000001365 -0.000001500 48 1 -0.000000325 0.000002425 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005277 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000079 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -2.27D-12 DEPred=-7.42D-12 R= 3.06D-01 Trust test= 3.06D-01 RLast= 1.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.48024352D-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: 0.45447 0.54553 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 -0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 -0.00000 0.00000 -0.00000 2.92708 R18 2.90266 0.00000 -0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 -0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 -0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 -0.00000 0.00000 0.00000 2.63583 R26 2.06069 0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 -0.00000 0.00000 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2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 -0.00000 0.00000 0.00000 2.71260 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 -0.00000 0.00000 0.00000 1.87569 A3 2.09721 0.00000 0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 0.00000 0.00000 -0.00000 0.00000 1.91070 A5 2.26821 -0.00000 0.00000 -0.00000 0.00000 2.26821 A6 1.95297 -0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 -0.00000 0.00000 -0.00000 0.00000 1.79082 A9 1.87538 0.00000 -0.00000 0.00000 0.00000 1.87538 A10 1.90163 0.00000 -0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 0.00000 -0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 -0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85630 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 0.00000 -0.00000 -0.00000 -0.00000 0.00088 D117 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.695103D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708874 2.595365 2 9 0 -3.549899 -0.981871 1.771361 3 9 0 -6.992976 -0.952893 -1.393276 4 8 0 -0.814895 0.231203 -1.270364 5 7 0 -2.111731 2.017693 0.699440 6 7 0 1.553707 -1.055947 0.250851 7 7 0 -1.844000 2.724646 -0.423014 8 7 0 -3.651472 3.571096 0.626998 9 7 0 8.626134 1.001712 -1.667491 10 6 0 -1.512632 -0.224613 -0.138025 11 6 0 -0.879755 -1.584674 0.284824 12 6 0 -1.359979 0.815569 0.999494 13 6 0 -2.998399 -0.432616 -0.467549 14 6 0 -0.817421 -2.562687 -0.892878 15 6 0 0.487349 -1.413737 0.896256 16 6 0 -3.943222 -0.796315 0.490261 17 6 0 -3.470653 -0.255244 -1.767947 18 6 0 2.655985 -0.987363 1.076716 19 6 0 -5.286857 -0.977082 0.213078 20 6 0 -4.810287 -0.426550 -2.099269 21 6 0 -3.195493 2.528518 1.301672 22 6 0 2.413457 -1.305266 2.384417 23 6 0 -5.696580 -0.784502 -1.096947 24 6 0 3.950458 -0.574593 0.500784 25 6 0 -2.794225 3.643730 -0.420070 26 6 0 5.148902 -0.723946 1.209475 27 6 0 3.985171 -0.018209 -0.783535 28 6 0 6.353259 -0.318244 0.657516 29 6 0 5.184390 0.388969 -1.346573 30 6 0 6.374175 0.241651 -0.625176 31 6 0 7.619624 0.661807 -1.202085 32 1 0 -1.533292 -2.001976 1.055951 33 1 0 -0.304795 1.077920 1.097337 34 1 0 -1.724110 0.427688 1.949759 35 1 0 -0.155895 -2.177020 -1.669261 36 1 0 -1.812399 -2.713203 -1.318444 37 1 0 -0.436368 -3.529169 -0.554822 38 1 0 -1.006736 1.179337 -1.369364 39 1 0 -2.756415 0.018054 -2.534808 40 1 0 -5.984388 -1.255956 0.992381 41 1 0 -5.164701 -0.286459 -3.113109 42 1 0 -3.603706 2.118376 2.213975 43 1 0 3.097932 -1.312026 3.219590 44 1 0 -2.863463 4.390514 -1.197670 45 1 0 5.150325 -1.171897 2.197002 46 1 0 3.058060 0.092269 -1.333350 47 1 0 7.277069 -0.438531 1.211733 48 1 0 5.203462 0.821527 -2.340436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446698 0.000000 3 F 8.750548 4.676596 0.000000 4 O 4.602667 4.266602 6.291731 0.000000 5 N 5.071712 3.494958 6.085261 2.958624 0.000000 6 N 2.560235 5.325808 8.703997 3.095339 4.804573 7 N 5.961688 4.632888 6.401379 2.827423 1.353280 8 N 7.155682 4.695678 5.976089 4.775043 2.188404 9 N 9.349483 12.806876 15.743324 9.480739 11.042477 10 C 3.851524 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114937 6.370764 2.391699 3.829715 12 C 3.661857 2.936378 6.370515 2.406420 1.449229 13 C 5.012729 2.370349 4.133316 2.419268 2.855181 14 C 3.921935 4.130809 6.401508 2.819277 5.019023 15 C 1.745798 4.153515 7.836427 3.015942 4.309137 16 C 5.232019 1.352905 3.587928 3.733902 3.364038 17 C 6.248241 3.613997 3.610243 2.745409 3.619518 18 C 2.534929 6.244642 9.960145 4.363564 5.648345 19 C 6.539250 2.333515 2.343459 4.864052 4.391657 20 C 7.395919 4.108375 2.353634 4.133144 4.592309 21 C 5.938538 3.559360 5.814107 4.190498 1.340958 22 C 1.716103 6.003502 10.142787 5.112770 5.861615 23 C 7.494041 3.588090 1.340451 4.989246 4.891876 24 C 3.982463 7.618110 11.112575 5.147316 6.596176 25 C 7.097027 5.173935 6.301237 4.035603 2.088803 26 C 4.707763 8.720744 12.419820 6.529072 7.777757 27 C 4.968324 8.014576 11.034724 4.831132 6.596690 28 C 6.081623 9.987672 13.517785 7.443188 8.781481 29 C 6.286885 9.374888 12.251164 6.001843 7.750631 30 C 6.760763 10.282394 13.442382 7.217971 8.770378 31 C 8.192101 11.674815 14.702785 8.445780 10.007672 32 H 2.776648 2.370471 6.075149 3.303774 4.076694 33 H 3.337921 3.902275 7.420183 2.565763 2.075214 34 H 3.338708 2.313480 6.390840 3.351786 2.059529 35 H 4.386686 4.978506 6.951282 2.528426 5.199197 36 H 4.789371 3.945036 5.471989 3.109156 5.151973 37 H 3.829593 4.646927 7.094316 3.846515 5.928549 38 H 5.213276 4.582865 6.354687 0.972400 2.490743 39 H 6.454323 4.491387 4.493804 2.326747 3.856752 40 H 6.945964 2.570733 2.607769 5.835693 5.079376 41 H 8.348580 5.191265 2.597027 4.752314 5.400488 42 H 5.815969 3.132146 5.825128 4.845566 2.128366 43 H 2.453220 6.811756 11.101078 6.152354 6.676733 44 H 8.044318 6.176477 6.755971 4.637002 3.129602 45 H 4.442048 8.712702 12.664826 7.040963 8.071779 46 H 4.895419 7.379575 10.105408 3.875958 5.879305 47 H 6.783431 10.855028 14.514986 8.490538 9.718284 48 H 7.107695 9.837706 12.361180 6.141186 8.011473 6 7 8 9 10 6 N 0.000000 7 N 5.127513 0.000000 8 N 6.974589 2.255207 0.000000 9 N 7.611387 10.683676 12.751706 0.000000 10 C 3.200746 2.981468 4.423494 10.326553 0.000000 11 C 2.490471 4.472253 5.863571 10.043050 1.558557 12 C 3.542965 2.429482 3.603141 10.337790 1.548945 13 C 4.650409 3.361983 4.201696 11.773993 1.536020 14 C 3.033254 5.406527 6.925688 10.123522 2.553372 15 C 1.296797 4.929693 6.484666 8.868315 2.546306 16 C 5.508262 4.199759 4.379280 12.879344 2.574754 17 C 5.473652 3.651656 4.517669 12.162330 2.547829 18 C 1.379048 6.023127 7.795242 6.865112 4.408485 19 C 6.841123 5.095162 4.850953 14.178275 3.864487 20 C 6.813195 4.640984 4.975596 13.519015 3.842108 21 C 6.042145 2.199896 1.322903 12.284052 3.533338 22 C 2.313750 6.499831 7.978145 7.767719 4.790063 23 C 7.379492 5.254587 5.111329 14.444937 4.328791 24 C 2.457353 6.731577 8.659792 5.389628 5.511434 25 C 6.437516 1.321988 1.355175 11.788168 4.084863 26 C 3.735587 7.966084 9.809855 4.831766 6.814772 27 C 2.838815 6.452322 8.555175 4.833234 5.539415 28 C 4.872913 8.810322 10.734176 3.509116 7.906572 29 C 4.221541 7.463686 9.596529 3.510562 6.832801 30 C 5.068342 8.587464 10.637986 2.595271 7.915582 31 C 6.469703 9.717121 11.783341 1.159827 9.236669 32 H 3.327569 4.962342 5.977443 10.938610 2.141268 33 H 2.953634 2.718884 4.199690 9.349415 2.163696 34 H 3.978888 3.304609 3.917324 10.979142 2.197513 35 H 2.804706 5.331900 7.108636 9.339613 2.827952 36 H 4.066922 5.511170 6.830764 11.085369 2.770619 37 H 3.275108 6.411631 7.883360 10.192931 3.500308 38 H 3.765296 1.996139 4.086637 9.639119 1.934735 39 H 5.243141 3.552157 4.839654 11.457847 2.711172 40 H 7.577120 5.915349 5.373679 15.021296 4.726319 41 H 7.552836 5.227850 5.582024 13.926102 4.710898 42 H 6.366246 3.227668 2.152016 12.879506 3.923531 43 H 3.356132 7.347515 8.724727 7.732914 5.806319 44 H 7.160554 2.101074 2.149841 11.988141 4.924123 45 H 4.091040 8.424258 10.120895 5.633837 7.123530 46 H 2.468030 5.638113 7.807882 5.651741 4.735022 47 H 5.836212 9.791424 11.655558 3.490588 8.895305 48 H 4.853904 7.547522 9.735279 3.492850 7.144994 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078111 0.000000 15 C 1.507329 2.897082 3.869496 2.494696 0.000000 16 C 3.169944 3.087171 1.393689 3.847567 4.491770 17 C 3.562865 3.641471 1.394819 3.623490 4.909772 18 C 3.672238 4.402782 5.887661 4.292493 2.217508 19 C 4.449367 4.387758 2.448824 4.869614 5.830854 20 C 4.740700 4.801023 2.438337 4.686304 6.165441 21 C 4.828558 2.528758 3.455041 6.032549 5.410089 22 C 3.915560 4.544753 6.179273 4.770781 2.436449 23 C 5.074581 5.075569 2.792874 5.197093 6.527616 24 C 4.939419 5.511987 7.017438 5.350466 3.585204 25 C 5.612333 3.474294 4.081732 6.530767 6.170852 26 C 6.159589 6.691766 8.323208 6.587706 4.722711 27 C 5.221371 5.696052 7.002987 5.436103 4.123586 28 C 7.352499 7.803622 9.419785 7.672021 5.972102 29 C 6.582597 6.965256 8.270775 6.703719 5.508378 30 C 7.535454 7.923766 9.398118 7.723667 6.301570 31 C 8.916110 9.246830 10.699520 9.037517 7.718826 32 H 1.093567 2.823435 2.632581 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180641 2.622266 34 H 2.744913 1.089057 2.864841 4.224336 3.064518 35 H 2.166401 4.186605 3.544980 1.090471 2.752860 36 H 2.171145 4.246145 2.707710 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223696 2.422518 2.716318 3.776986 3.753579 39 H 3.747121 3.882957 2.129605 3.621582 4.933987 40 H 5.163910 5.067190 3.424239 5.653255 6.474373 41 H 5.620682 5.709980 3.422457 5.386045 7.020785 42 H 4.985390 2.864713 3.750271 6.271225 5.563177 43 H 4.950675 5.415576 7.178691 5.814339 3.496194 44 H 6.468057 4.457379 4.879946 7.254391 7.021524 45 H 6.339454 6.911447 8.605119 6.862627 4.847037 46 H 4.575698 5.048207 6.140506 4.718280 3.721257 47 H 8.288944 8.730201 10.411785 8.629148 6.866648 48 H 7.048924 7.364369 8.505945 7.056867 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627968 6.794394 0.000000 19 C 1.383786 2.782825 7.989663 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503141 4.153024 6.830213 4.224698 4.786062 22 C 6.652385 7.277873 1.367467 8.007325 8.547402 23 C 2.365087 2.384347 8.633151 1.386047 1.385025 24 C 7.896800 7.766724 1.475716 9.250555 9.139631 25 C 4.675777 4.180469 7.306995 5.288289 4.842664 26 C 9.120813 9.131344 2.510309 10.486275 10.498652 27 C 8.067678 7.524265 2.483250 9.374603 8.902695 28 C 10.308930 10.119095 3.780646 11.667215 11.499407 29 C 9.385742 8.689207 3.762905 10.674532 10.056102 30 C 10.429297 9.923379 4.269877 11.754473 11.300957 31 C 11.776653 11.142505 5.705297 13.086860 12.509683 32 H 2.753432 3.844326 4.310442 3.981218 4.814155 33 H 4.137565 4.473235 3.609991 5.461309 5.725485 34 H 2.924512 4.163910 4.685062 4.205069 5.162252 35 H 4.573153 3.832830 4.106378 5.595518 4.991235 36 H 3.389141 2.998903 5.355536 4.175108 3.850429 37 H 4.567135 4.625705 4.322654 5.534444 5.580568 38 H 3.998044 2.878850 4.908504 5.047148 4.192689 39 H 3.350037 1.083006 6.583923 3.865787 2.146102 40 H 2.151686 3.865191 8.644958 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403217 4.637616 7.079738 4.051969 5.151365 43 H 7.569217 8.314964 2.211930 8.913809 9.571534 44 H 5.560412 4.719847 8.034842 6.055918 5.273245 45 H 9.259947 9.533222 2.740589 10.625849 10.873237 46 H 7.289245 6.552383 2.671270 8.554098 7.922544 47 H 11.249154 11.154623 4.655520 12.615054 12.532640 48 H 9.710411 8.759421 4.630188 10.945421 10.094109 21 22 23 24 25 21 C 0.000000 22 C 6.879721 0.000000 23 C 4.794258 8.841030 0.000000 24 C 7.831688 2.538568 9.780703 0.000000 25 C 2.090241 7.712176 5.337702 8.008306 0.000000 26 C 8.956336 3.033328 11.088180 1.400292 9.210064 27 C 7.899104 3.763339 9.717085 1.400087 7.713761 28 C 9.984871 4.413438 12.185818 2.421515 10.026709 29 C 9.045071 4.946594 10.946911 2.421522 8.666613 30 C 10.026019 5.209403 12.123476 2.794359 9.781399 31 C 11.257006 6.620918 13.394931 4.229802 10.860556 32 H 4.832046 4.222210 4.842539 5.693605 5.970142 33 H 3.240698 3.837323 6.111861 4.603678 3.883705 34 H 2.645462 4.506831 5.150955 5.941786 4.135717 35 H 6.340953 4.877892 5.741589 4.913146 6.511712 36 H 6.021096 5.792351 4.342328 6.410442 6.494740 37 H 6.910493 4.659010 5.957931 5.393335 7.551697 38 H 3.707476 5.653481 5.091710 5.580994 3.188967 39 H 4.605844 7.257929 3.369882 7.385675 4.197508 40 H 4.711245 8.512579 2.161110 9.970310 6.014904 41 H 5.593940 9.417496 2.143793 9.809656 5.321466 42 H 1.080347 6.925072 4.875349 8.200762 3.149627 43 H 7.618096 1.079845 9.810923 2.943215 8.516111 44 H 3.134324 8.550973 5.900634 8.600381 1.080344 45 H 9.173187 2.746517 11.342642 2.161853 9.651694 46 H 7.210103 4.023731 8.801610 2.145956 6.906243 47 H 10.885129 5.077513 13.182006 3.404453 10.989022 48 H 9.312423 5.884863 11.087674 3.404658 8.695725 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720269 3.721136 2.454036 2.454727 1.435444 32 H 6.805046 6.145931 8.074118 7.524360 8.389760 33 H 5.744746 4.810716 6.817067 6.048016 6.948024 34 H 7.008037 6.345519 8.214025 7.654716 8.499831 35 H 6.208012 4.753252 7.158074 5.933554 7.041441 36 H 7.668587 6.415679 8.736030 7.653713 8.731081 37 H 6.494402 5.650589 7.607814 6.897216 7.785083 38 H 6.940084 5.166860 7.779493 6.241413 7.477360 39 H 8.778625 6.965433 9.658685 8.037778 9.330829 40 H 11.148108 10.201863 12.377761 11.529010 12.553620 41 H 11.191359 9.445582 12.119489 10.520481 11.815852 42 H 9.257211 8.434519 10.368260 9.638411 10.542342 43 H 2.931362 4.299554 4.260162 5.300617 5.284875 44 H 9.805612 8.155497 10.514850 8.989019 10.142720 45 H 1.084376 3.401791 2.132086 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261774 3.316124 0.000000 34 H 9.863788 2.595877 1.778730 0.000000 35 H 8.290711 3.058536 4.274443 4.726638 0.000000 36 H 10.018348 2.494292 4.741464 4.533667 1.776111 37 H 9.103968 2.475914 4.896142 4.856740 1.774527 38 H 8.643489 4.034869 2.566636 3.477956 3.475486 39 H 10.481067 4.297686 4.508463 4.620042 3.511442 40 H 13.912679 4.513629 6.141316 4.679871 6.473332 41 H 12.961103 5.788885 6.573284 6.162816 5.545002 42 H 11.821768 4.754465 3.634865 2.541872 6.739240 43 H 6.625174 5.158061 4.668442 5.281209 5.936031 44 H 11.126472 6.907394 4.773586 5.187333 7.119398 45 H 4.584070 6.830941 6.002439 7.062412 6.641854 46 H 4.598856 5.583470 4.264803 5.810376 3.948672 47 H 2.674810 8.949362 7.732876 9.072830 8.159131 48 H 2.675666 8.055524 6.498070 8.157950 6.177740 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975368 4.812362 0.000000 39 H 3.135358 4.678222 2.401711 0.000000 40 H 4.986880 6.192081 6.023745 4.948128 0.000000 41 H 4.510857 6.278307 4.741084 2.495395 4.297308 42 H 6.247473 7.042232 4.523976 5.261197 4.306513 43 H 6.831427 5.626116 6.641813 8.315984 9.351585 44 H 7.182069 8.308154 3.713296 4.573599 6.813158 45 H 7.950692 6.658858 7.493775 9.290993 11.200000 46 H 5.620700 5.092342 4.207800 5.937772 9.433589 47 H 9.705378 8.495285 8.826153 10.719881 13.288436 48 H 7.922190 7.343341 6.295838 8.002687 11.857133 41 42 43 44 45 41 H 0.000000 42 H 6.049608 0.000000 43 H 10.460686 7.595450 0.000000 44 H 5.553258 4.165320 9.357851 0.000000 45 H 11.635335 9.351964 2.297312 10.328843 0.000000 46 H 8.421684 7.814586 4.764756 7.318316 4.294074 47 H 13.172889 11.222010 4.718016 11.487179 2.455936 48 H 10.455786 9.999534 6.316581 8.894878 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833375 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6008949005 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5587560095 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3698 253. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1329 231. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.34D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000401 -0.000002836 -0.000001864 2 9 0.000000266 -0.000001890 -0.000000426 3 9 -0.000000230 0.000001543 0.000000160 4 8 -0.000000183 0.000001365 0.000000475 5 7 0.000000136 -0.000000762 0.000002600 6 7 0.000000077 -0.000000300 -0.000001304 7 7 -0.000000034 0.000000433 0.000003333 8 7 0.000000149 -0.000000633 0.000004552 9 7 -0.000000144 0.000001724 -0.000000212 10 6 -0.000000028 0.000000131 0.000000080 11 6 0.000000016 -0.000000324 -0.000001470 12 6 0.000000163 -0.000001086 0.000001207 13 6 -0.000000102 0.000000508 0.000000109 14 6 -0.000000164 0.000000947 -0.000002533 15 6 0.000000074 -0.000001003 -0.000001482 16 6 0.000000088 -0.000000509 -0.000000151 17 6 -0.000000257 0.000001910 0.000000391 18 6 0.000000177 -0.000001222 -0.000001348 19 6 0.000000059 -0.000000200 -0.000000097 20 6 -0.000000309 0.000002292 0.000000377 21 6 0.000000239 -0.000001412 0.000003327 22 6 0.000000365 -0.000002625 -0.000001706 23 6 -0.000000199 0.000001216 0.000000135 24 6 0.000000045 -0.000000602 -0.000001157 25 6 -0.000000036 0.000000446 0.000004434 26 6 0.000000220 -0.000001417 -0.000001494 27 6 -0.000000087 0.000000822 -0.000000549 28 6 0.000000153 -0.000000751 -0.000001383 29 6 -0.000000090 0.000001387 -0.000000218 30 6 -0.000000001 0.000000614 -0.000000675 31 6 -0.000000514 0.000001073 -0.000000225 32 1 0.000000153 -0.000001142 -0.000001827 33 1 0.000000186 -0.000001206 0.000001311 34 1 0.000000314 -0.000002112 0.000000829 35 1 -0.000000275 0.000001776 -0.000002230 36 1 -0.000000223 0.000001416 -0.000002541 37 1 -0.000000117 0.000000575 -0.000003637 38 1 -0.000000196 0.000001449 0.000001524 39 1 -0.000000395 0.000002728 0.000000549 40 1 0.000000141 -0.000001033 -0.000000319 41 1 -0.000000487 0.000003379 0.000000591 42 1 0.000000378 -0.000002373 0.000002942 43 1 0.000000492 -0.000003531 -0.000001805 44 1 -0.000000136 0.000001295 0.000005281 45 1 0.000000332 -0.000002471 -0.000001966 46 1 -0.000000209 0.000001391 -0.000000271 47 1 0.000000160 -0.000001425 -0.000001523 48 1 -0.000000366 0.000002447 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005281 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000037 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 2.73D-12 DEPred=-5.70D-12 R=-4.79D-01 Trust test=-4.79D-01 RLast= 8.89D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.82483499D-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: 0.72392 0.27608 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 -0.00000 0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 -0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 -0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 -0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 -0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 -0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 0.00000 -0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 0.00000 0.00000 -0.00000 0.00000 2.04917 R45 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 0.00000 0.00000 -0.00000 0.00000 2.04757 R47 2.64509 -0.00000 -0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 -0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 -0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 0.00000 -0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 -0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 -0.00000 -0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 0.00000 -0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 -0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 -0.00000 -0.00000 0.00000 0.00000 1.87538 A10 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 0.00000 -0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 -0.00000 -0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A15 1.94445 -0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 0.00000 -0.00000 0.00000 0.00000 1.95992 A17 1.85630 0.00000 -0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 -0.00000 -0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87472 -0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 -0.00000 -0.00000 0.00000 0.00000 1.93250 A22 1.89715 0.00000 -0.00000 0.00000 0.00000 1.89715 A23 1.87827 0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 -0.00000 -0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 -0.00000 0.00000 0.00000 0.00000 1.90769 A27 2.14558 -0.00000 -0.00000 0.00000 0.00000 2.14558 A28 2.10632 0.00000 -0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 0.00000 0.00000 -0.00000 0.00000 2.03128 A30 1.92431 0.00000 0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 -0.00000 0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 -0.00000 -0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 0.00000 -0.00000 0.00000 0.00000 1.89261 A36 1.98573 -0.00000 -0.00000 0.00000 0.00000 1.98573 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18366 0.00000 -0.00000 0.00000 0.00000 2.18366 A39 2.08228 -0.00000 -0.00000 -0.00000 -0.00000 2.08228 A40 2.04210 -0.00000 -0.00000 0.00000 0.00000 2.04210 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13251 0.00000 0.00000 0.00000 0.00000 2.13251 A43 2.05890 0.00000 0.00000 -0.00000 0.00000 2.05890 A44 2.09175 -0.00000 -0.00000 -0.00000 -0.00000 2.09175 A45 2.00355 0.00000 0.00000 0.00000 0.00000 2.00355 A46 2.07296 -0.00000 -0.00000 0.00000 0.00000 2.07296 A47 2.20659 -0.00000 -0.00000 -0.00000 -0.00000 2.20659 A48 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 A49 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A50 2.12443 -0.00000 -0.00000 -0.00000 -0.00000 2.12443 A51 2.06676 -0.00000 -0.00000 -0.00000 -0.00000 2.06676 A52 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A53 2.09606 0.00000 -0.00000 0.00000 0.00000 2.09606 A54 1.92810 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.021312D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758883 -1.708878 2.595364 2 9 0 -3.549898 -0.981864 1.771363 3 9 0 -6.992977 -0.952894 -1.393273 4 8 0 -0.814896 0.231200 -1.270367 5 7 0 -2.111728 2.017693 0.699438 6 7 0 1.553706 -1.055948 0.250850 7 7 0 -1.844002 2.724644 -0.423019 8 7 0 -3.651466 3.571099 0.627002 9 7 0 8.626132 1.001718 -1.667485 10 6 0 -1.512631 -0.224614 -0.138027 11 6 0 -0.879756 -1.584675 0.284822 12 6 0 -1.359976 0.815569 0.999491 13 6 0 -2.998399 -0.432616 -0.467550 14 6 0 -0.817422 -2.562688 -0.892879 15 6 0 0.487348 -1.413739 0.896255 16 6 0 -3.943222 -0.796311 0.490263 17 6 0 -3.470654 -0.255248 -1.767948 18 6 0 2.655984 -0.987364 1.076715 19 6 0 -5.286857 -0.977078 0.213081 20 6 0 -4.810289 -0.426554 -2.099269 21 6 0 -3.195486 2.528521 1.301675 22 6 0 2.413456 -1.305269 2.384416 23 6 0 -5.696581 -0.784502 -1.096945 24 6 0 3.950457 -0.574593 0.500784 25 6 0 -2.794225 3.643729 -0.420071 26 6 0 5.148901 -0.723948 1.209475 27 6 0 3.985170 -0.018205 -0.783533 28 6 0 6.353258 -0.318244 0.657516 29 6 0 5.184389 0.388974 -1.346570 30 6 0 6.374174 0.241653 -0.625173 31 6 0 7.619623 0.661812 -1.202081 32 1 0 -1.533293 -2.001977 1.055949 33 1 0 -0.304792 1.077919 1.097331 34 1 0 -1.724106 0.427689 1.949757 35 1 0 -0.155895 -2.177022 -1.669262 36 1 0 -1.812400 -2.713204 -1.318446 37 1 0 -0.436369 -3.529171 -0.554823 38 1 0 -1.006738 1.179334 -1.369369 39 1 0 -2.756416 0.018046 -2.534810 40 1 0 -5.984388 -1.255948 0.992385 41 1 0 -5.164702 -0.286467 -3.113109 42 1 0 -3.603694 2.118382 2.213981 43 1 0 3.097931 -1.312030 3.219589 44 1 0 -2.863465 4.390512 -1.197673 45 1 0 5.150324 -1.171903 2.197000 46 1 0 3.058059 0.092274 -1.333348 47 1 0 7.277068 -0.438534 1.211734 48 1 0 5.203461 0.821535 -2.340431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446698 0.000000 3 F 8.750546 4.676596 0.000000 4 O 4.602669 4.266601 6.291731 0.000000 5 N 5.071713 3.494953 6.085262 2.958625 0.000000 6 N 2.560235 5.325808 8.703996 3.095340 4.804571 7 N 5.961691 4.632882 6.401376 2.827423 1.353280 8 N 7.155682 4.695674 5.976095 4.775046 2.188404 9 N 9.349482 12.806873 15.743325 9.480739 11.042471 10 C 3.851525 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114939 6.370763 2.391699 3.829715 12 C 3.661858 2.936376 6.370516 2.406420 1.449229 13 C 5.012729 2.370349 4.133316 2.419268 2.855181 14 C 3.921934 4.130813 6.401508 2.819276 5.019023 15 C 1.745798 4.153515 7.836426 3.015943 4.309136 16 C 5.232019 1.352905 3.587928 3.733902 3.364036 17 C 6.248240 3.613997 3.610243 2.745409 3.619521 18 C 2.534929 6.244641 9.960144 4.363565 5.648343 19 C 6.539249 2.333515 2.343459 4.864052 4.391656 20 C 7.395918 4.108375 2.353634 4.133145 4.592312 21 C 5.938536 3.559356 5.814115 4.190501 1.340958 22 C 1.716103 6.003501 10.142785 5.112772 5.861614 23 C 7.494040 3.588090 1.340451 4.989246 4.891877 24 C 3.982462 7.618108 11.112574 5.147316 6.596173 25 C 7.097029 5.173928 6.301237 4.035605 2.088803 26 C 4.707763 8.720743 12.419819 6.529073 7.777755 27 C 4.968324 8.014573 11.034724 4.831132 6.596684 28 C 6.081623 9.987670 13.517785 7.443188 8.781477 29 C 6.286885 9.374885 12.251164 6.001842 7.750625 30 C 6.760763 10.282392 13.442382 7.217971 8.770372 31 C 8.192100 11.674812 14.702785 8.445779 10.007666 32 H 2.776648 2.370474 6.075147 3.303774 4.076693 33 H 3.337924 3.902274 7.420184 2.565762 2.075214 34 H 3.338706 2.313478 6.390842 3.351786 2.059529 35 H 4.386686 4.978510 6.951284 2.528425 5.199197 36 H 4.789371 3.945042 5.471989 3.109154 5.151973 37 H 3.829591 4.646932 7.094315 3.846515 5.928549 38 H 5.213280 4.582863 6.354685 0.972400 2.490744 39 H 6.454322 4.491387 4.493804 2.326747 3.856756 40 H 6.945962 2.570733 2.607769 5.835693 5.079374 41 H 8.348579 5.191265 2.597027 4.752314 5.400492 42 H 5.815965 3.132144 5.825139 4.845568 2.128366 43 H 2.453220 6.811754 11.101076 6.152356 6.676733 44 H 8.044320 6.176470 6.755969 4.637003 3.129602 45 H 4.442048 8.712701 12.664825 7.040965 8.071779 46 H 4.895419 7.379573 10.105409 3.875957 5.879298 47 H 6.783432 10.855026 14.514986 8.490539 9.718281 48 H 7.107695 9.837703 12.361181 6.141184 8.011466 6 7 8 9 10 6 N 0.000000 7 N 5.127513 0.000000 8 N 6.974588 2.255207 0.000000 9 N 7.611387 10.683674 12.751699 0.000000 10 C 3.200745 2.981467 4.423496 10.326551 0.000000 11 C 2.490471 4.472253 5.863572 10.043050 1.558557 12 C 3.542962 2.429482 3.603141 10.337784 1.548945 13 C 4.650409 3.361980 4.201699 11.773992 1.536020 14 C 3.033255 5.406525 6.925691 10.123524 2.553372 15 C 1.296797 4.929694 6.484666 8.868315 2.546306 16 C 5.508262 4.199753 4.379279 12.879342 2.574754 17 C 5.473651 3.651655 4.517677 12.162331 2.547829 18 C 1.379048 6.023129 7.795240 6.865112 4.408485 19 C 6.841123 5.095157 4.850954 14.178274 3.864487 20 C 6.813195 4.640983 4.975606 13.519016 3.842108 21 C 6.042142 2.199896 1.322903 12.284043 3.533340 22 C 2.313750 6.499834 7.978143 7.767718 4.790063 23 C 7.379492 5.254583 5.111335 14.444937 4.328791 24 C 2.457353 6.731577 8.659788 5.389628 5.511434 25 C 6.437516 1.321988 1.355175 11.788165 4.084863 26 C 3.735587 7.966086 9.809851 4.831766 6.814772 27 C 2.838815 6.452320 8.555169 4.833234 5.539413 28 C 4.872913 8.810323 10.734171 3.509116 7.906571 29 C 4.221541 7.463684 9.596522 3.510561 6.832799 30 C 5.068342 8.587463 10.637979 2.595271 7.915580 31 C 6.469702 9.717119 11.783333 1.159827 9.236668 32 H 3.327569 4.962341 5.977444 10.938610 2.141267 33 H 2.953630 2.718885 4.199689 9.349408 2.163696 34 H 3.978884 3.304609 3.917324 10.979134 2.197513 35 H 2.804706 5.331900 7.108639 9.339614 2.827952 36 H 4.066922 5.511168 6.830768 11.085370 2.770619 37 H 3.275109 6.411630 7.883362 10.192934 3.500308 38 H 3.765298 1.996139 4.086639 9.639119 1.934735 39 H 5.243141 3.552159 4.839665 11.457848 2.711172 40 H 7.577119 5.915343 5.373678 15.021294 4.726319 41 H 7.552836 5.227850 5.582036 13.926104 4.710898 42 H 6.366242 3.227668 2.152016 12.879494 3.923533 43 H 3.356132 7.347519 8.724725 7.732913 5.806319 44 H 7.160555 2.101074 2.149841 11.988140 4.924123 45 H 4.091040 8.424261 10.120893 5.633837 7.123530 46 H 2.468030 5.638109 7.807876 5.651741 4.735020 47 H 5.836212 9.791426 11.655554 3.490587 8.895304 48 H 4.853904 7.547518 9.735271 3.492850 7.144992 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909993 3.078112 0.000000 15 C 1.507329 2.897081 3.869496 2.494696 0.000000 16 C 3.169945 3.087171 1.393689 3.847570 4.491770 17 C 3.562863 3.641473 1.394819 3.623488 4.909771 18 C 3.672238 4.402779 5.887660 4.292493 2.217508 19 C 4.449367 4.387758 2.448824 4.869616 5.830853 20 C 4.740698 4.801024 2.438337 4.686302 6.165440 21 C 4.828559 2.528758 3.455045 6.032551 5.410088 22 C 3.915560 4.544752 6.179273 4.770780 2.436449 23 C 5.074580 5.075570 2.792875 5.197094 6.527615 24 C 4.939419 5.511983 7.017438 5.350466 3.585204 25 C 5.612333 3.474294 4.081732 6.530767 6.170852 26 C 6.159589 6.691763 8.323208 6.587706 4.722711 27 C 5.221371 5.696046 7.002986 5.436105 4.123586 28 C 7.352499 7.803619 9.419785 7.672021 5.972102 29 C 6.582597 6.965249 8.270774 6.703721 5.508378 30 C 7.535454 7.923761 9.398117 7.723668 6.301570 31 C 8.916110 9.246824 10.699519 9.037518 7.718825 32 H 1.093567 2.823435 2.632580 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180640 2.622265 34 H 2.744913 1.089057 2.864842 4.224336 3.064515 35 H 2.166401 4.186604 3.544982 1.090471 2.752860 36 H 2.171144 4.246145 2.707711 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223697 2.422519 2.716317 3.776985 3.753581 39 H 3.747118 3.882959 2.129605 3.621578 4.933986 40 H 5.163911 5.067190 3.424239 5.653258 6.474373 41 H 5.620680 5.709982 3.422457 5.386042 7.020784 42 H 4.985392 2.864713 3.750277 6.271229 5.563174 43 H 4.950675 5.415575 7.178691 5.814338 3.496194 44 H 6.468057 4.457379 4.879944 7.254391 7.021525 45 H 6.339454 6.911446 8.605118 6.862626 4.847037 46 H 4.575698 5.048200 6.140505 4.718282 3.721257 47 H 8.288943 8.730198 10.411784 8.629148 6.866648 48 H 7.048924 7.364362 8.505944 7.056869 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627967 6.794394 0.000000 19 C 1.383786 2.782825 7.989662 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503142 4.153032 6.830209 4.224701 4.786071 22 C 6.652384 7.277872 1.367467 8.007324 8.547401 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896799 7.766724 1.475716 9.250554 9.139631 25 C 4.675773 4.180473 7.306995 5.288285 4.842667 26 C 9.120812 9.131345 2.510309 10.486274 10.498652 27 C 8.067676 7.524265 2.483250 9.374602 8.902696 28 C 10.308929 10.119095 3.780646 11.667214 11.499407 29 C 9.385741 8.689208 3.762905 10.674531 10.056103 30 C 10.429296 9.923380 4.269876 11.754472 11.300958 31 C 11.776652 11.142506 5.705296 13.086859 12.509683 32 H 2.753432 3.844323 4.310442 3.981217 4.814152 33 H 4.137565 4.473236 3.609988 5.461309 5.725486 34 H 2.924513 4.163912 4.685057 4.205070 5.162254 35 H 4.573156 3.832829 4.106378 5.595521 4.991234 36 H 3.389145 2.998900 5.355536 4.175112 3.850427 37 H 4.567137 4.625703 4.322654 5.534445 5.580566 38 H 3.998042 2.878849 4.908507 5.047146 4.192687 39 H 3.350037 1.083006 6.583923 3.865787 2.146102 40 H 2.151686 3.865191 8.644956 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403221 4.637626 7.079732 4.051976 5.151378 43 H 7.569215 8.314963 2.211930 8.913807 9.571533 44 H 5.560407 4.719849 8.034844 6.055913 5.273246 45 H 9.259946 9.533222 2.740589 10.625848 10.873237 46 H 7.289243 6.552384 2.671270 8.554097 7.922544 47 H 11.249153 11.154623 4.655520 12.615053 12.532640 48 H 9.710410 8.759421 4.630188 10.945420 10.094110 21 22 23 24 25 21 C 0.000000 22 C 6.879718 0.000000 23 C 4.794265 8.841028 0.000000 24 C 7.831682 2.538568 9.780703 0.000000 25 C 2.090241 7.712178 5.337702 8.008306 0.000000 26 C 8.956331 3.033329 11.088180 1.400292 9.210065 27 C 7.899097 3.763339 9.717085 1.400087 7.713758 28 C 9.984865 4.413439 12.185818 2.421515 10.026708 29 C 9.045063 4.946594 10.946911 2.421522 8.666609 30 C 10.026011 5.209403 12.123476 2.794359 9.781397 31 C 11.256997 6.620917 13.394930 4.229802 10.860553 32 H 4.832047 4.222210 4.842537 5.693605 5.970141 33 H 3.240697 3.837323 6.111862 4.603673 3.883706 34 H 2.645461 4.506827 5.150957 5.941780 4.135717 35 H 6.340956 4.877892 5.741590 4.913146 6.511713 36 H 6.021100 5.792351 4.342328 6.410442 6.494741 37 H 6.910495 4.659010 5.957930 5.393336 7.551698 38 H 3.707479 5.653485 5.091708 5.580996 3.188968 39 H 4.605854 7.257929 3.369882 7.385676 4.197515 40 H 4.711247 8.512577 2.161110 9.970309 6.014899 41 H 5.593951 9.417496 2.143793 9.809657 5.321471 42 H 1.080347 6.925066 4.875360 8.200754 3.149627 43 H 7.618092 1.079845 9.810922 2.943215 8.516113 44 H 3.134324 8.550976 5.900632 8.600382 1.080344 45 H 9.173184 2.746517 11.342641 2.161853 9.651696 46 H 7.210095 4.023731 8.801610 2.145956 6.906239 47 H 10.885123 5.077513 13.182005 3.404453 10.989022 48 H 9.312414 5.884862 11.087675 3.404658 8.695720 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805046 6.145932 8.074118 7.524360 8.389760 33 H 5.744743 4.810708 6.817062 6.048008 6.948017 34 H 7.008032 6.345512 8.214019 7.654709 8.499824 35 H 6.208012 4.753254 7.158074 5.933557 7.041442 36 H 7.668588 6.415681 8.736030 7.653715 8.731082 37 H 6.494403 5.650593 7.607815 6.897220 7.785086 38 H 6.940088 5.166861 7.779495 6.241413 7.477361 39 H 8.778626 6.965434 9.658686 8.037779 9.330830 40 H 11.148107 10.201861 12.377760 11.529009 12.553619 41 H 11.191360 9.445583 12.119490 10.520483 11.815853 42 H 9.257203 8.434509 10.368251 9.638401 10.542331 43 H 2.931362 4.299554 4.260162 5.300617 5.284875 44 H 9.805615 8.155495 10.514852 8.989017 10.142719 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261767 3.316125 0.000000 34 H 9.863780 2.595877 1.778730 0.000000 35 H 8.290712 3.058536 4.274442 4.726638 0.000000 36 H 10.018349 2.494292 4.741463 4.533668 1.776111 37 H 9.103971 2.475914 4.896142 4.856740 1.774528 38 H 8.643490 4.034869 2.566637 3.477956 3.475485 39 H 10.481068 4.297682 4.508464 4.620045 3.511440 40 H 13.912677 4.513629 6.141316 4.679872 6.473336 41 H 12.961104 5.788881 6.573286 6.162818 5.545001 42 H 11.821756 4.754467 3.634863 2.541871 6.739243 43 H 6.625173 5.158061 4.668443 5.281206 5.936031 44 H 11.126471 6.907393 4.773586 5.187332 7.119399 45 H 4.584070 6.830941 6.002438 7.062408 6.641853 46 H 4.598855 5.583470 4.264793 5.810368 3.948676 47 H 2.674809 8.949362 7.732872 9.072825 8.159131 48 H 2.675666 8.055524 6.498061 8.157941 6.177743 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975366 4.812362 0.000000 39 H 3.135352 4.678217 2.401711 0.000000 40 H 4.986884 6.192084 6.023743 4.948128 0.000000 41 H 4.510853 6.278303 4.741083 2.495395 4.297308 42 H 6.247479 7.042235 4.523979 5.261208 4.306519 43 H 6.831427 5.626115 6.641817 8.315984 9.351582 44 H 7.182068 8.308154 3.713298 4.573604 6.813151 45 H 7.950691 6.658857 7.493779 9.290993 11.199999 46 H 5.620702 5.092346 4.207799 5.937773 9.433588 47 H 9.705378 8.495286 8.826156 10.719882 13.288435 48 H 7.922193 7.343345 6.295836 8.002689 11.857131 41 42 43 44 45 41 H 0.000000 42 H 6.049622 0.000000 43 H 10.460686 7.595443 0.000000 44 H 5.553262 4.165320 9.357854 0.000000 45 H 11.635335 9.351957 2.297312 10.328847 0.000000 46 H 8.421686 7.814576 4.764755 7.318313 4.294074 47 H 13.172890 11.222001 4.718016 11.487182 2.455936 48 H 10.455788 9.999523 6.316580 8.894875 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833374 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6009556291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5588167424 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3594 839. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1329 231. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 2 cycles NFock= 2 Conv=0.67D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000388 -0.000002825 -0.000001872 2 9 0.000000269 -0.000001928 -0.000000407 3 9 -0.000000243 0.000001552 0.000000155 4 8 -0.000000200 0.000001348 0.000000465 5 7 0.000000094 -0.000000737 0.000002651 6 7 0.000000016 -0.000000324 -0.000001265 7 7 0.000000066 0.000000551 0.000003332 8 7 0.000000075 -0.000000789 0.000004453 9 7 -0.000000208 0.000001680 -0.000000205 10 6 -0.000000012 0.000000136 0.000000088 11 6 0.000000054 -0.000000327 -0.000001465 12 6 0.000000183 -0.000001103 0.000001155 13 6 -0.000000069 0.000000498 0.000000103 14 6 -0.000000166 0.000000948 -0.000002536 15 6 0.000000125 -0.000000997 -0.000001498 16 6 0.000000092 -0.000000525 -0.000000121 17 6 -0.000000300 0.000001940 0.000000334 18 6 0.000000173 -0.000001209 -0.000001370 19 6 -0.000000009 -0.000000225 -0.000000160 20 6 -0.000000335 0.000002302 0.000000399 21 6 0.000000174 -0.000001394 0.000003309 22 6 0.000000359 -0.000002612 -0.000001688 23 6 -0.000000129 0.000001210 0.000000159 24 6 0.000000066 -0.000000621 -0.000001142 25 6 0.000000034 0.000000481 0.000004517 26 6 0.000000221 -0.000001353 -0.000001481 27 6 -0.000000099 0.000000785 -0.000000577 28 6 0.000000097 -0.000000766 -0.000001346 29 6 -0.000000099 0.000001355 -0.000000232 30 6 -0.000000025 0.000000598 -0.000000679 31 6 -0.000000357 0.000001145 -0.000000272 32 1 0.000000154 -0.000001161 -0.000001810 33 1 0.000000195 -0.000001203 0.000001309 34 1 0.000000304 -0.000002110 0.000000835 35 1 -0.000000283 0.000001773 -0.000002220 36 1 -0.000000235 0.000001411 -0.000002548 37 1 -0.000000118 0.000000576 -0.000003642 38 1 -0.000000184 0.000001469 0.000001541 39 1 -0.000000386 0.000002766 0.000000564 40 1 0.000000157 -0.000001050 -0.000000320 41 1 -0.000000486 0.000003401 0.000000608 42 1 0.000000354 -0.000002390 0.000002933 43 1 0.000000499 -0.000003531 -0.000001795 44 1 -0.000000130 0.000001300 0.000005289 45 1 0.000000331 -0.000002445 -0.000001947 46 1 -0.000000210 0.000001379 -0.000000280 47 1 0.000000168 -0.000001410 -0.000001503 48 1 -0.000000366 0.000002429 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005289 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000054 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -3.82D-11 DEPred=-2.02D-12 R= 1.89D+01 Trust test= 1.89D+01 RLast= 1.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-6.90881511D-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= 1.63056410D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53309 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 -0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 0.00000 0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 -0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 0.00000 0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 -0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 -0.00000 0.00000 0.00000 0.00000 1.87570 A3 2.09721 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 -0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 0.00000 0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 0.00000 0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 -0.00000 0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 0.00000 0.00000 -0.00000 -0.00000 1.87472 A21 1.93250 -0.00000 0.00000 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0.00000 3.13338 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.054021D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758888 -1.708862 2.595371 2 9 0 -3.549903 -0.981913 1.771353 3 9 0 -6.992972 -0.952894 -1.393292 4 8 0 -0.814893 0.231211 -1.270349 5 7 0 -2.111741 2.017692 0.699449 6 7 0 1.553709 -1.055943 0.250855 7 7 0 -1.843987 2.724655 -0.422994 8 7 0 -3.651483 3.571093 0.626987 9 7 0 8.626135 1.001689 -1.667514 10 6 0 -1.512634 -0.224611 -0.138016 11 6 0 -0.879753 -1.584672 0.284831 12 6 0 -1.359994 0.815566 0.999508 13 6 0 -2.998399 -0.432618 -0.467547 14 6 0 -0.817418 -2.562682 -0.892873 15 6 0 0.487351 -1.413731 0.896262 16 6 0 -3.943223 -0.796337 0.490255 17 6 0 -3.470651 -0.255223 -1.767943 18 6 0 2.655987 -0.987356 1.076718 19 6 0 -5.286857 -0.977106 0.213065 20 6 0 -4.810284 -0.426529 -2.099271 21 6 0 -3.195517 2.528511 1.301663 22 6 0 2.413461 -1.305254 2.384421 23 6 0 -5.696578 -0.784503 -1.096957 24 6 0 3.950461 -0.574591 0.500782 25 6 0 -2.794213 3.643738 -0.420061 26 6 0 5.148904 -0.723924 1.209479 27 6 0 3.985175 -0.018232 -0.783548 28 6 0 6.353260 -0.318228 0.657515 29 6 0 5.184394 0.388939 -1.346591 30 6 0 6.374178 0.241640 -0.625188 31 6 0 7.619626 0.661790 -1.202102 32 1 0 -1.533287 -2.001978 1.055958 33 1 0 -0.304811 1.077918 1.097365 34 1 0 -1.724137 0.427683 1.949767 35 1 0 -0.155894 -2.177011 -1.669256 36 1 0 -1.812396 -2.713200 -1.318437 37 1 0 -0.436360 -3.529164 -0.554819 38 1 0 -1.006725 1.179348 -1.369339 39 1 0 -2.756414 0.018092 -2.534797 40 1 0 -5.984388 -1.255996 0.992362 41 1 0 -5.164697 -0.286420 -3.113108 42 1 0 -3.603749 2.118362 2.213954 43 1 0 3.097937 -1.312014 3.219593 44 1 0 -2.863436 4.390528 -1.197657 45 1 0 5.150326 -1.171854 2.197016 46 1 0 3.058066 0.092231 -1.333368 47 1 0 7.277069 -0.438501 1.211738 48 1 0 5.203467 0.821477 -2.340462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446700 0.000000 3 F 8.750558 4.676596 0.000000 4 O 4.602659 4.266603 6.291731 0.000000 5 N 5.071710 3.494985 6.085258 2.958620 0.000000 6 N 2.560235 5.325809 8.703999 3.095336 4.804580 7 N 5.961675 4.632921 6.401398 2.827421 1.353280 8 N 7.155686 4.695717 5.976080 4.775033 2.188404 9 N 9.349484 12.806888 15.743319 9.480738 11.042498 10 C 3.851522 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114926 6.370768 2.391699 3.829716 12 C 3.661855 2.936389 6.370509 2.406420 1.449229 13 C 5.012732 2.370349 4.133316 2.419268 2.855182 14 C 3.921938 4.130786 6.401508 2.819279 5.019022 15 C 1.745798 4.153513 7.836432 3.015937 4.309139 16 C 5.232023 1.352905 3.587929 3.733903 3.364052 17 C 6.248247 3.613997 3.610243 2.745409 3.619503 18 C 2.534929 6.244647 9.960149 4.363558 5.648352 19 C 6.539257 2.333515 2.343459 4.864053 4.391667 20 C 7.395927 4.108375 2.353634 4.133145 4.592296 21 C 5.938546 3.559392 5.814089 4.190489 1.340958 22 C 1.716104 6.003508 10.142794 5.112763 5.861618 23 C 7.494049 3.588090 1.340451 4.989247 4.891873 24 C 3.982463 7.618117 11.112576 5.147312 6.596188 25 C 7.097020 5.173974 6.301252 4.035596 2.088803 26 C 4.707763 8.720750 12.419823 6.529066 7.777760 27 C 4.968325 8.014587 11.034723 4.831134 6.596716 28 C 6.081624 9.987680 13.517786 7.443183 8.781488 29 C 6.286887 9.374900 12.251161 6.001845 7.750659 30 C 6.760764 10.282405 13.442380 7.217969 8.770396 31 C 8.192101 11.674827 14.702782 8.445779 10.007691 32 H 2.776648 2.370456 6.075160 3.303775 4.076697 33 H 3.337907 3.902279 7.420180 2.565769 2.075213 34 H 3.338719 2.313485 6.390826 3.351787 2.059529 35 H 4.386689 4.978488 6.951277 2.528427 5.199196 36 H 4.789373 3.945007 5.471988 3.109161 5.151972 37 H 3.829598 4.646903 7.094319 3.846517 5.928549 38 H 5.213260 4.582876 6.354698 0.972400 2.490736 39 H 6.454328 4.491387 4.493804 2.326746 3.856728 40 H 6.945970 2.570732 2.607769 5.835694 5.079392 41 H 8.348589 5.191265 2.597026 4.752314 5.400469 42 H 5.815989 3.132173 5.825090 4.845557 2.128367 43 H 2.453220 6.811764 11.101086 6.152346 6.676736 44 H 8.044306 6.176519 6.755998 4.636995 3.129602 45 H 4.442048 8.712706 12.664831 7.040955 8.071773 46 H 4.895421 7.379588 10.105407 3.875964 5.879341 47 H 6.783431 10.855035 14.514987 8.490531 9.718286 48 H 7.107697 9.837719 12.361176 6.141190 8.011508 6 7 8 9 10 6 N 0.000000 7 N 5.127507 0.000000 8 N 6.974594 2.255207 0.000000 9 N 7.611386 10.683675 12.751725 0.000000 10 C 3.200748 2.981473 4.423491 10.326559 0.000000 11 C 2.490471 4.472255 5.863571 10.043048 1.558558 12 C 3.542978 2.429481 3.603141 10.337815 1.548944 13 C 4.650411 3.361997 4.201693 11.773995 1.536020 14 C 3.033252 5.406530 6.925684 10.123512 2.553372 15 C 1.296796 4.929687 6.484669 8.868314 2.546306 16 C 5.508263 4.199785 4.379298 12.879349 2.574754 17 C 5.473654 3.651657 4.517641 12.162325 2.547829 18 C 1.379048 6.023116 7.795249 6.865112 4.408487 19 C 6.841124 5.095189 4.850968 14.178277 3.864488 20 C 6.813198 4.640990 4.975568 13.519008 3.842108 21 C 6.042156 2.199897 1.322903 12.284081 3.533334 22 C 2.313749 6.499817 7.978151 7.767720 4.790063 23 C 7.379494 5.254605 5.111322 14.444934 4.328791 24 C 2.457353 6.731569 8.659803 5.389629 5.511438 25 C 6.437511 1.321988 1.355174 11.788169 4.084865 26 C 3.735589 7.966065 9.809856 4.831766 6.814773 27 C 2.838814 6.452330 8.555198 4.833233 5.539423 28 C 4.872914 8.810307 10.734181 3.509117 7.906575 29 C 4.221539 7.463695 9.596554 3.510560 6.832810 30 C 5.068342 8.587461 10.638002 2.595271 7.915587 31 C 6.469702 9.717119 11.783358 1.159827 9.236675 32 H 3.327569 4.962348 5.977449 10.938609 2.141269 33 H 2.953648 2.718878 4.199690 9.349447 2.163697 34 H 3.978909 3.304609 3.917326 10.979177 2.197512 35 H 2.804704 5.331900 7.108627 9.339603 2.827951 36 H 4.066920 5.511178 6.830758 11.085359 2.770619 37 H 3.275104 6.411633 7.883358 10.192916 3.500308 38 H 3.765286 1.996134 4.086625 9.639111 1.934736 39 H 5.243144 3.552143 4.839612 11.457838 2.711172 40 H 7.577120 5.915381 5.373707 15.021300 4.726319 41 H 7.552839 5.227849 5.581983 13.926091 4.710898 42 H 6.366266 3.227668 2.152015 12.879550 3.923525 43 H 3.356132 7.347499 8.724735 7.732917 5.806319 44 H 7.160544 2.101074 2.149841 11.988129 4.924126 45 H 4.091043 8.424230 10.120888 5.633837 7.123530 46 H 2.468027 5.638135 7.807914 5.651740 4.735035 47 H 5.836213 9.791403 11.655558 3.490589 8.895305 48 H 4.853902 7.547542 9.735311 3.492848 7.145004 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526255 2.528752 0.000000 14 C 1.532115 3.909994 3.078109 0.000000 15 C 1.507329 2.897086 3.869498 2.494697 0.000000 16 C 3.169940 3.087174 1.393689 3.847554 4.491770 17 C 3.562874 3.641463 1.394819 3.623501 4.909777 18 C 3.672238 4.402794 5.887663 4.292492 2.217508 19 C 4.449365 4.387758 2.448824 4.869603 5.830856 20 C 4.740708 4.801014 2.438337 4.686313 6.165446 21 C 4.828559 2.528759 3.455032 6.032544 5.410096 22 C 3.915560 4.544759 6.179276 4.770782 2.436449 23 C 5.074585 5.075564 2.792874 5.197093 6.527620 24 C 4.939419 5.512005 7.017440 5.350462 3.585204 25 C 5.612334 3.474293 4.081743 6.530767 6.170847 26 C 6.159591 6.691776 8.323210 6.587709 4.722712 27 C 5.221369 5.696082 7.002991 5.436090 4.123585 28 C 7.352500 7.803636 9.419787 7.672020 5.972103 29 C 6.582595 6.965286 8.270779 6.703706 5.508377 30 C 7.535453 7.923789 9.398121 7.723660 6.301570 31 C 8.916110 9.246855 10.699522 9.037508 7.718826 32 H 1.093567 2.823433 2.632587 2.150534 2.110572 33 H 2.842561 1.091703 3.462093 4.180643 2.622265 34 H 2.744916 1.089058 2.864833 4.224337 3.064532 35 H 2.166401 4.186607 3.544975 1.090471 2.752861 36 H 2.171145 4.246143 2.707706 1.092585 3.447078 37 H 2.163945 4.705923 4.019982 1.092507 2.726524 38 H 3.223695 2.422514 2.716327 3.776989 3.753568 39 H 3.747133 3.882945 2.129605 3.621604 4.933993 40 H 5.163906 5.067192 3.424239 5.653239 6.474374 41 H 5.620693 5.709969 3.422457 5.386060 7.020792 42 H 4.985391 2.864715 3.750253 6.271219 5.563191 43 H 4.950675 5.415581 7.178694 5.814340 3.496194 44 H 6.468058 4.457378 4.879960 7.254392 7.021516 45 H 6.339457 6.911449 8.605120 6.862636 4.847040 46 H 4.575695 5.048245 6.140511 4.718259 3.721256 47 H 8.288945 8.730211 10.411786 8.629151 6.866649 48 H 7.048921 7.364405 8.505950 7.056848 6.141196 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627971 6.794396 0.000000 19 C 1.383786 2.782825 7.989667 0.000000 20 C 2.755757 1.390590 8.133059 2.424285 0.000000 21 C 3.503150 4.152993 6.830229 4.224700 4.786030 22 C 6.652390 7.277876 1.367467 8.007332 8.547406 23 C 2.365087 2.384346 8.633155 1.386047 1.385025 24 C 7.896804 7.766724 1.475716 9.250559 9.139631 25 C 4.675806 4.180460 7.306987 5.288319 4.842660 26 C 9.120816 9.131344 2.510309 10.486279 10.498652 27 C 8.067684 7.524264 2.483250 9.374607 8.902693 28 C 10.308934 10.119093 3.780646 11.667218 11.499405 29 C 9.385749 8.689206 3.762905 10.674535 10.056099 30 C 10.429303 9.923377 4.269877 11.754477 11.300954 31 C 11.776659 11.142502 5.705297 13.086863 12.509678 32 H 2.753431 3.844341 4.310441 3.981221 4.814170 33 H 4.137566 4.473232 3.610001 5.461308 5.725481 34 H 2.924507 4.163897 4.685087 4.205061 5.162237 35 H 4.573140 3.832835 4.106377 5.595506 4.991237 36 H 3.389123 2.998919 5.355535 4.175093 3.850442 37 H 4.567122 4.625719 4.322651 5.534434 5.580581 38 H 3.998055 2.878856 4.908489 5.047161 4.192697 39 H 3.350037 1.083006 6.583923 3.865787 2.146103 40 H 2.151686 3.865191 8.644962 1.082420 3.409506 41 H 3.838781 2.163384 8.899947 3.399324 1.083099 42 H 3.403212 4.637578 7.079766 4.051954 5.151321 43 H 7.569223 8.314967 2.211930 8.913817 9.571539 44 H 5.560446 4.719845 8.034827 6.055956 5.273250 45 H 9.259950 9.533224 2.740590 10.625854 10.873240 46 H 7.289252 6.552383 2.671271 8.554103 7.922541 47 H 11.249157 11.154621 4.655520 12.615057 12.532639 48 H 9.710418 8.759417 4.630189 10.945424 10.094103 21 22 23 24 25 21 C 0.000000 22 C 6.879735 0.000000 23 C 4.794240 8.841036 0.000000 24 C 7.831708 2.538569 9.780705 0.000000 25 C 2.090242 7.712167 5.337717 8.008301 0.000000 26 C 8.956349 3.033328 11.088182 1.400292 9.210048 27 C 7.899136 3.763342 9.717085 1.400087 7.713771 28 C 9.984889 4.413439 12.185819 2.421515 10.026695 29 C 9.045105 4.946596 10.946910 2.421522 8.666623 30 C 10.026046 5.209405 12.123476 2.794359 9.781398 31 C 11.257034 6.620919 13.394929 4.229803 10.860555 32 H 4.832050 4.222210 4.842549 5.693605 5.970149 33 H 3.240700 3.837320 6.111858 4.603698 3.883702 34 H 2.645463 4.506852 5.150942 5.941816 4.135717 35 H 6.340947 4.877894 5.741583 4.913142 6.511707 36 H 6.021086 5.792352 4.342326 6.410439 6.494744 37 H 6.910491 4.659012 5.957933 5.393328 7.551698 38 H 3.707466 5.653463 5.091721 5.580981 3.188959 39 H 4.605805 7.257931 3.369882 7.385673 4.197481 40 H 4.711259 8.512586 2.161110 9.970315 6.014943 41 H 5.593899 9.417501 2.143793 9.809655 5.321450 42 H 1.080347 6.925101 4.875315 8.200795 3.149627 43 H 7.618113 1.079845 9.810930 2.943217 8.516102 44 H 3.134324 8.550957 5.900659 8.600365 1.080344 45 H 9.173192 2.746515 11.342646 2.161853 9.651669 46 H 7.210142 4.023734 8.801610 2.145956 6.906265 47 H 10.885141 5.077512 13.182007 3.404453 10.989002 48 H 9.312464 5.884865 11.087672 3.404658 8.695746 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788276 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805046 6.145930 8.074118 7.524358 8.389759 33 H 5.744755 4.810755 6.817082 6.048057 6.948053 34 H 7.008061 6.345558 8.214052 7.654756 8.499865 35 H 6.208016 4.753237 7.158074 5.933540 7.041434 36 H 7.668590 6.415668 8.736030 7.653701 8.731075 37 H 6.494405 5.650569 7.607812 6.897196 7.785072 38 H 6.940066 5.166858 7.779476 6.241412 7.477351 39 H 8.778623 6.965430 9.658681 8.037773 9.330824 40 H 11.148113 10.201868 12.377766 11.529016 12.553626 41 H 11.191359 9.445577 12.119486 10.520474 11.815846 42 H 9.257239 8.434561 10.368293 9.638456 10.542382 43 H 2.931360 4.299558 4.260163 5.300621 5.284878 44 H 9.805585 8.155497 10.514824 8.989019 10.142706 45 H 1.084376 3.401791 2.132086 3.872258 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261805 3.316116 0.000000 34 H 9.863823 2.595875 1.778730 0.000000 35 H 8.290702 3.058536 4.274451 4.726642 0.000000 36 H 10.018340 2.494292 4.741465 4.533662 1.776111 37 H 9.103955 2.475913 4.896143 4.856743 1.774527 38 H 8.643481 4.034870 2.566633 3.477952 3.475487 39 H 10.481060 4.297702 4.508457 4.620029 3.511458 40 H 13.912684 4.513628 6.141317 4.679865 6.473316 41 H 12.961094 5.788903 6.573279 6.162800 5.545011 42 H 11.821810 4.754469 3.634871 2.541876 6.739232 43 H 6.625177 5.158061 4.668438 5.281231 5.936033 44 H 11.126459 6.907403 4.773581 5.187333 7.119393 45 H 4.584070 6.830944 6.002435 7.062428 6.641865 46 H 4.598855 5.583467 4.264855 5.810419 3.948648 47 H 2.674810 8.949363 7.732885 9.072853 8.159135 48 H 2.675666 8.055521 6.498119 8.157992 6.177719 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975378 4.812364 0.000000 39 H 3.135388 4.678245 2.401712 0.000000 40 H 4.986858 6.192065 6.023758 4.948128 0.000000 41 H 4.510878 6.278327 4.741090 2.495396 4.297308 42 H 6.247458 7.042230 4.523966 5.261155 4.306509 43 H 6.831428 5.626117 6.641794 8.315985 9.351594 44 H 7.182077 8.308156 3.713290 4.573576 6.813205 45 H 7.950702 6.658871 7.493752 9.290993 11.200005 46 H 5.620682 5.092313 4.207807 5.937769 9.433594 47 H 9.705381 8.495288 8.826133 10.719877 13.288441 48 H 7.922173 7.343313 6.295843 8.002681 11.857138 41 42 43 44 45 41 H 0.000000 42 H 6.049556 0.000000 43 H 10.460691 7.595484 0.000000 44 H 5.553251 4.165320 9.357833 0.000000 45 H 11.635338 9.351985 2.297305 10.328808 0.000000 46 H 8.421679 7.814632 4.764761 7.318330 4.294074 47 H 13.172887 11.222040 4.718014 11.487146 2.455935 48 H 10.455776 9.999583 6.316585 8.894889 4.956298 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833372 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6003211959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5581823263 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3450 3027. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000474 -0.000002786 -0.000001727 2 9 0.000000271 -0.000001831 -0.000000478 3 9 -0.000000009 0.000001542 0.000000232 4 8 -0.000000129 0.000001348 0.000000582 5 7 0.000000446 -0.000000914 0.000002640 6 7 0.000000485 -0.000000131 -0.000001558 7 7 -0.000000165 0.000000454 0.000003337 8 7 0.000000381 -0.000000474 0.000004837 9 7 -0.000000128 0.000001754 -0.000000142 10 6 -0.000000048 0.000000116 -0.000000179 11 6 -0.000000147 -0.000000378 -0.000001581 12 6 0.000000168 -0.000001097 0.000001512 13 6 -0.000000057 0.000000561 0.000000099 14 6 -0.000000159 0.000000943 -0.000002517 15 6 -0.000000110 -0.000001163 -0.000001323 16 6 -0.000000081 -0.000000521 -0.000000130 17 6 -0.000000146 0.000001819 0.000000517 18 6 0.000000233 -0.000001305 -0.000001310 19 6 0.000000422 -0.000000170 0.000000204 20 6 -0.000000234 0.000002313 0.000000338 21 6 -0.000000012 -0.000001261 0.000003248 22 6 0.000000311 -0.000002623 -0.000001852 23 6 -0.000000663 0.000001232 -0.000000131 24 6 -0.000000043 -0.000000496 -0.000001143 25 6 -0.000000314 0.000000393 0.000004155 26 6 -0.000000031 -0.000001591 -0.000001442 27 6 -0.000000144 0.000000770 -0.000000359 28 6 0.000000284 -0.000000907 -0.000000891 29 6 -0.000000632 0.000001471 -0.000000525 30 6 -0.000000150 0.000000577 -0.000000563 31 6 0.000000010 0.000001204 -0.000000560 32 1 0.000000094 -0.000001038 -0.000001881 33 1 0.000000196 -0.000001214 0.000001299 34 1 0.000000343 -0.000002157 0.000000888 35 1 -0.000000239 0.000001811 -0.000002275 36 1 -0.000000184 0.000001438 -0.000002505 37 1 -0.000000117 0.000000590 -0.000003610 38 1 -0.000000280 0.000001374 0.000001496 39 1 -0.000000427 0.000002645 0.000000476 40 1 0.000000059 -0.000000999 -0.000000342 41 1 -0.000000485 0.000003344 0.000000556 42 1 0.000000507 -0.000002400 0.000002900 43 1 0.000000437 -0.000003524 -0.000001836 44 1 -0.000000125 0.000001267 0.000005275 45 1 0.000000363 -0.000002457 -0.000002096 46 1 -0.000000157 0.000001403 -0.000000257 47 1 0.000000252 -0.000001431 -0.000001541 48 1 -0.000000319 0.000002499 0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005275 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000473 RMS 0.000000126 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= 5.96D-11 DEPred=-2.05D-11 R=-2.90D+00 Trust test=-2.90D+00 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-3.87265375D-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: 0.15254 0.84746 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 0.00000 -0.00000 2.55662 R4 2.53309 -0.00000 -0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 -0.00000 0.00000 -0.00000 2.55733 R8 2.73865 0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 -0.00000 0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 -0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 -0.00000 0.00000 -0.00000 2.06302 R23 2.05802 0.00000 -0.00000 0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 0.00000 -0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 -0.00000 0.00000 2.62783 R31 2.04658 0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 0.00299 D80 -3.13697 0.00000 0.00000 -0.00000 0.00000 -3.13697 D81 0.00061 0.00000 -0.00000 -0.00000 -0.00000 0.00061 D82 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D83 3.13442 -0.00000 -0.00000 0.00000 -0.00000 3.13442 D84 -0.00711 -0.00000 0.00000 0.00000 0.00000 -0.00711 D85 0.00341 -0.00000 -0.00000 0.00000 0.00000 0.00341 D86 -3.12311 0.00000 0.00000 0.00000 0.00000 -3.12311 D87 3.13051 -0.00000 -0.00000 0.00000 -0.00000 3.13051 D88 0.00399 -0.00000 -0.00000 0.00000 -0.00000 0.00399 D89 -2.92818 0.00000 0.00002 0.00001 0.00002 -2.92815 D90 0.21511 0.00000 0.00002 0.00001 0.00002 0.21514 D91 0.22843 0.00000 0.00002 0.00001 0.00003 0.22845 D92 -2.91147 0.00000 0.00002 0.00001 0.00003 -2.91144 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00069 -0.00000 0.00000 -0.00000 0.00000 0.00069 D95 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D96 3.14063 -0.00000 0.00000 -0.00000 0.00000 3.14063 D97 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00241 -0.00000 -0.00000 0.00000 -0.00000 -0.00241 D99 -0.00193 -0.00000 -0.00000 0.00000 -0.00000 -0.00193 D100 3.13912 -0.00000 -0.00000 0.00000 -0.00000 3.13912 D101 -3.13027 0.00000 0.00000 -0.00000 0.00000 -3.13027 D102 0.02489 0.00000 0.00000 -0.00000 0.00000 0.02489 D103 0.00963 0.00000 0.00000 -0.00000 0.00000 0.00963 D104 -3.11839 0.00000 0.00000 0.00000 0.00000 -3.11839 D105 3.13232 -0.00000 -0.00000 0.00000 -0.00000 3.13232 D106 -0.00718 -0.00000 -0.00000 0.00000 -0.00000 -0.00718 D107 -0.00762 -0.00000 -0.00000 -0.00000 -0.00000 -0.00762 D108 3.13607 0.00000 -0.00000 0.00000 -0.00000 3.13607 D109 -0.00514 0.00000 -0.00000 0.00000 -0.00000 -0.00514 D110 -3.13997 0.00000 -0.00000 0.00000 0.00000 -3.13997 D111 3.12309 0.00000 -0.00000 -0.00000 -0.00000 3.12309 D112 -0.01174 0.00000 -0.00000 -0.00000 -0.00000 -0.01174 D113 0.00116 0.00000 -0.00000 0.00000 0.00000 0.00116 D114 -3.13860 0.00000 -0.00000 0.00000 -0.00000 -3.13860 D115 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D116 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 0.00000 -0.00000 0.00000 -0.00146 D118 -3.14010 -0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 -0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 -0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.704561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758888 -1.708864 2.595372 2 9 0 -3.549901 -0.981887 1.771358 3 9 0 -6.992972 -0.952897 -1.393286 4 8 0 -0.814892 0.231207 -1.270355 5 7 0 -2.111736 2.017694 0.699444 6 7 0 1.553708 -1.055943 0.250855 7 7 0 -1.843992 2.724653 -0.423004 8 7 0 -3.651486 3.571088 0.626982 9 7 0 8.626134 1.001698 -1.667504 10 6 0 -1.512632 -0.224611 -0.138019 11 6 0 -0.879754 -1.584671 0.284831 12 6 0 -1.359986 0.815570 0.999502 13 6 0 -2.998398 -0.432616 -0.467547 14 6 0 -0.817420 -2.562685 -0.892869 15 6 0 0.487350 -1.413732 0.896262 16 6 0 -3.943222 -0.796323 0.490259 17 6 0 -3.470650 -0.255235 -1.767945 18 6 0 2.655987 -0.987358 1.076718 19 6 0 -5.286856 -0.977093 0.213072 20 6 0 -4.810283 -0.426542 -2.099271 21 6 0 -3.195511 2.528511 1.301661 22 6 0 2.413461 -1.305258 2.384421 23 6 0 -5.696577 -0.784504 -1.096953 24 6 0 3.950460 -0.574592 0.500783 25 6 0 -2.794223 3.643731 -0.420072 26 6 0 5.148906 -0.723952 1.209469 27 6 0 3.985170 -0.018203 -0.783534 28 6 0 6.353262 -0.318254 0.657507 29 6 0 5.184389 0.388972 -1.346575 30 6 0 6.374176 0.241645 -0.625183 31 6 0 7.619625 0.661797 -1.202095 32 1 0 -1.533289 -2.001973 1.055959 33 1 0 -0.304802 1.077922 1.097351 34 1 0 -1.724122 0.427690 1.949764 35 1 0 -0.155895 -2.177018 -1.669254 36 1 0 -1.812398 -2.713202 -1.318434 37 1 0 -0.436364 -3.529166 -0.554813 38 1 0 -1.006730 1.179342 -1.369352 39 1 0 -2.756412 0.018069 -2.534802 40 1 0 -5.984388 -1.255973 0.992371 41 1 0 -5.164695 -0.286445 -3.113110 42 1 0 -3.603735 2.118365 2.213956 43 1 0 3.097937 -1.312017 3.219592 44 1 0 -2.863452 4.390517 -1.197671 45 1 0 5.150330 -1.171907 2.196994 46 1 0 3.058058 0.092280 -1.333345 47 1 0 7.277074 -0.438547 1.211720 48 1 0 5.203460 0.821532 -2.340436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446702 0.000000 3 F 8.750554 4.676596 0.000000 4 O 4.602663 4.266602 6.291731 0.000000 5 N 5.071712 3.494969 6.085260 2.958623 0.000000 6 N 2.560235 5.325809 8.703996 3.095335 4.804577 7 N 5.961682 4.632903 6.401391 2.827423 1.353280 8 N 7.155687 4.695690 5.976074 4.775035 2.188404 9 N 9.349483 12.806882 15.743319 9.480737 11.042488 10 C 3.851524 2.893036 5.669235 1.405986 2.467428 11 C 2.835343 3.114931 6.370765 2.391699 3.829715 12 C 3.661857 2.936383 6.370513 2.406420 1.449229 13 C 5.012732 2.370349 4.133316 2.419268 2.855181 14 C 3.921936 4.130797 6.401506 2.819279 5.019023 15 C 1.745798 4.153515 7.836429 3.015939 4.309138 16 C 5.232023 1.352905 3.587928 3.733902 3.364044 17 C 6.248244 3.613997 3.610243 2.745409 3.619512 18 C 2.534929 6.244646 9.960146 4.363560 5.648350 19 C 6.539255 2.333515 2.343459 4.864052 4.391662 20 C 7.395924 4.108375 2.353634 4.133145 4.592304 21 C 5.938545 3.559368 5.814090 4.190491 1.340958 22 C 1.716103 6.003508 10.142791 5.112766 5.861618 23 C 7.494047 3.588090 1.340451 4.989247 4.891875 24 C 3.982462 7.618114 11.112574 5.147312 6.596183 25 C 7.097025 5.173950 6.301240 4.035598 2.088803 26 C 4.707763 8.720751 12.419820 6.529069 7.777768 27 C 4.968324 8.014579 11.034720 4.831129 6.596694 28 C 6.081624 9.987679 13.517784 7.443185 8.781492 29 C 6.286885 9.374892 12.251159 6.001839 7.750637 30 C 6.760763 10.282400 13.442379 7.217968 8.770387 31 C 8.192100 11.674821 14.702781 8.445777 10.007681 32 H 2.776649 2.370463 6.075154 3.303774 4.076694 33 H 3.337916 3.902277 7.420182 2.565765 2.075213 34 H 3.338714 2.313483 6.390835 3.351787 2.059529 35 H 4.386687 4.978497 6.951277 2.528427 5.199197 36 H 4.789372 3.945021 5.471985 3.109160 5.151972 37 H 3.829594 4.646915 7.094315 3.846517 5.928549 38 H 5.213269 4.582870 6.354692 0.972400 2.490740 39 H 6.454325 4.491387 4.493804 2.326747 3.856742 40 H 6.945969 2.570733 2.607769 5.835693 5.079384 41 H 8.348585 5.191265 2.597027 4.752314 5.400480 42 H 5.815981 3.132148 5.825098 4.845558 2.128366 43 H 2.453220 6.811763 11.101083 6.152349 6.676737 44 H 8.044313 6.176494 6.755980 4.636997 3.129602 45 H 4.442048 8.712709 12.664828 7.040960 8.071792 46 H 4.895419 7.379576 10.105404 3.875953 5.879304 47 H 6.783432 10.855036 14.514986 8.490535 9.718297 48 H 7.107695 9.837708 12.361174 6.141182 8.011477 6 7 8 9 10 6 N 0.000000 7 N 5.127510 0.000000 8 N 6.974592 2.255207 0.000000 9 N 7.611386 10.683674 12.751721 0.000000 10 C 3.200746 2.981472 4.423489 10.326555 0.000000 11 C 2.490471 4.472255 5.863567 10.043049 1.558557 12 C 3.542972 2.429482 3.603140 10.337802 1.548945 13 C 4.650409 3.361992 4.201687 11.773992 1.536020 14 C 3.033253 5.406530 6.925681 10.123517 2.553372 15 C 1.296797 4.929690 6.484667 8.868314 2.546306 16 C 5.508262 4.199773 4.379279 12.879345 2.574754 17 C 5.473651 3.651660 4.517647 12.162325 2.547829 18 C 1.379048 6.023122 7.795249 6.865112 4.408486 19 C 6.841123 5.095177 4.850950 14.178275 3.864487 20 C 6.813195 4.640990 4.975573 13.519009 3.842108 21 C 6.042151 2.199897 1.322903 12.284071 3.533332 22 C 2.313750 6.499825 7.978153 7.767718 4.790063 23 C 7.379492 5.254598 5.111315 14.444933 4.328791 24 C 2.457353 6.731573 8.659802 5.389628 5.511436 25 C 6.437514 1.321988 1.355175 11.788171 4.084862 26 C 3.735587 7.966082 9.809870 4.831766 6.814774 27 C 2.838816 6.452316 8.555179 4.833233 5.539416 28 C 4.872912 8.810321 10.734193 3.509116 7.906575 29 C 4.221541 7.463681 9.596535 3.510561 6.832802 30 C 5.068342 8.587461 10.637998 2.595271 7.915583 31 C 6.469702 9.717119 11.783354 1.159827 9.236671 32 H 3.327569 4.962345 5.977440 10.938610 2.141268 33 H 2.953641 2.718880 4.199692 9.349431 2.163696 34 H 3.978898 3.304609 3.917325 10.979159 2.197513 35 H 2.804704 5.331903 7.108627 9.339608 2.827951 36 H 4.066921 5.511176 6.830754 11.085364 2.770619 37 H 3.275106 6.411633 7.883353 10.192924 3.500308 38 H 3.765290 1.996138 4.086629 9.639114 1.934736 39 H 5.243140 3.552154 4.839627 11.457839 2.711172 40 H 7.577120 5.915366 5.373683 15.021297 4.726319 41 H 7.552835 5.227853 5.581994 13.926093 4.710898 42 H 6.366256 3.227668 2.152016 12.879533 3.923522 43 H 3.356132 7.347508 8.724737 7.732914 5.806319 44 H 7.160549 2.101074 2.149842 11.988137 4.924123 45 H 4.091039 8.424258 10.120914 5.633837 7.123533 46 H 2.468031 5.638103 7.807878 5.651741 4.735022 47 H 5.836211 9.791425 11.655579 3.490588 8.895307 48 H 4.853905 7.547515 9.735281 3.492849 7.144994 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909994 3.078109 0.000000 15 C 1.507329 2.897084 3.869497 2.494696 0.000000 16 C 3.169941 3.087173 1.393689 3.847560 4.491771 17 C 3.562868 3.641468 1.394819 3.623494 4.909774 18 C 3.672238 4.402789 5.887662 4.292491 2.217508 19 C 4.449365 4.387758 2.448824 4.869607 5.830854 20 C 4.740703 4.801019 2.438337 4.686306 6.165443 21 C 4.828555 2.528758 3.455029 6.032541 5.410092 22 C 3.915560 4.544757 6.179275 4.770780 2.436449 23 C 5.074582 5.075567 2.792874 5.197091 6.527618 24 C 4.939419 5.511996 7.017438 5.350463 3.585204 25 C 5.612332 3.474293 4.081734 6.530764 6.170849 26 C 6.159589 6.691778 8.323210 6.587701 4.722710 27 C 5.221371 5.696059 7.002986 5.436103 4.123586 28 C 7.352498 7.803635 9.419786 7.672015 5.972102 29 C 6.582597 6.965264 8.270774 6.703718 5.508378 30 C 7.535453 7.923778 9.398118 7.723663 6.301570 31 C 8.916110 9.246842 10.699519 9.037512 7.718825 32 H 1.093566 2.823433 2.632584 2.150535 2.110573 33 H 2.842562 1.091703 3.462093 4.180642 2.622266 34 H 2.744914 1.089057 2.864839 4.224336 3.064525 35 H 2.166401 4.186606 3.544976 1.090471 2.752860 36 H 2.171145 4.246144 2.707707 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726523 38 H 3.223696 2.422516 2.716322 3.776988 3.753573 39 H 3.747126 3.882952 2.129605 3.621591 4.933989 40 H 5.163908 5.067192 3.424239 5.653245 6.474374 41 H 5.620686 5.709976 3.422457 5.386050 7.020787 42 H 4.985385 2.864713 3.750253 6.271215 5.563182 43 H 4.950675 5.415580 7.178693 5.814338 3.496194 44 H 6.468056 4.457378 4.879950 7.254390 7.021519 45 H 6.339452 6.911460 8.605121 6.862620 4.847037 46 H 4.575699 5.048211 6.140503 4.718282 3.721258 47 H 8.288942 8.730215 10.411786 8.629142 6.866647 48 H 7.048924 7.364376 8.505943 7.056867 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627970 6.794394 0.000000 19 C 1.383786 2.782825 7.989665 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503137 4.153002 6.830224 4.224690 4.786039 22 C 6.652389 7.277874 1.367467 8.007330 8.547404 23 C 2.365087 2.384347 8.633152 1.386047 1.385025 24 C 7.896802 7.766723 1.475716 9.250556 9.139629 25 C 4.675787 4.180461 7.306993 5.288299 4.842658 26 C 9.120816 9.131343 2.510309 10.486278 10.498650 27 C 8.067678 7.524261 2.483250 9.374602 8.902691 28 C 10.308934 10.119093 3.780646 11.667217 11.499404 29 C 9.385743 8.689203 3.762905 10.674531 10.056097 30 C 10.429299 9.923376 4.269876 11.754474 11.300953 31 C 11.776655 11.142501 5.705296 13.086860 12.509677 32 H 2.753431 3.844333 4.310442 3.981219 4.814161 33 H 4.137566 4.473234 3.609997 5.461309 5.725484 34 H 2.924511 4.163906 4.685075 4.205067 5.162247 35 H 4.573145 3.832830 4.106376 5.595510 4.991233 36 H 3.389131 2.998910 5.355535 4.175098 3.850433 37 H 4.567128 4.625711 4.322651 5.534437 5.580573 38 H 3.998049 2.878853 4.908496 5.047154 4.192692 39 H 3.350037 1.083006 6.583921 3.865787 2.146102 40 H 2.151686 3.865191 8.644960 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403203 4.637588 7.079756 4.051949 5.151334 43 H 7.569222 8.314965 2.211930 8.913815 9.571537 44 H 5.560425 4.719843 8.034836 6.055933 5.273244 45 H 9.259951 9.533222 2.740589 10.625853 10.873237 46 H 7.289243 6.552379 2.671270 8.554096 7.922538 47 H 11.249158 11.154621 4.655520 12.615057 12.532638 48 H 9.710411 8.759415 4.630188 10.945418 10.094102 21 22 23 24 25 21 C 0.000000 22 C 6.879733 0.000000 23 C 4.794241 8.841033 0.000000 24 C 7.831702 2.538568 9.780703 0.000000 25 C 2.090242 7.712175 5.337705 8.008306 0.000000 26 C 8.956356 3.033329 11.088181 1.400292 9.210068 27 C 7.899113 3.763339 9.717082 1.400087 7.713756 28 C 9.984893 4.413439 12.185818 2.421515 10.026713 29 C 9.045082 4.946593 10.946907 2.421522 8.666609 30 C 10.026036 5.209403 12.123474 2.794359 9.781400 31 C 11.257024 6.620917 13.394927 4.229802 10.860558 32 H 4.832043 4.222210 4.842544 5.693605 5.970142 33 H 3.240702 3.837323 6.111860 4.603689 3.883704 34 H 2.645463 4.506843 5.150951 5.941801 4.135717 35 H 6.340946 4.877892 5.741584 4.913143 6.511708 36 H 6.021085 5.792351 4.342324 6.410440 6.494739 37 H 6.910487 4.659009 5.957930 5.393331 7.551695 38 H 3.707469 5.653472 5.091715 5.580987 3.188962 39 H 4.605820 7.257929 3.369882 7.385672 4.197492 40 H 4.711243 8.512585 2.161110 9.970313 6.014919 41 H 5.593913 9.417498 2.143793 9.809653 5.321455 42 H 1.080347 6.925092 4.875321 8.200782 3.149627 43 H 7.618110 1.079845 9.810928 2.943215 8.516110 44 H 3.134324 8.550968 5.900643 8.600375 1.080344 45 H 9.173210 2.746518 11.342644 2.161853 9.651701 46 H 7.210104 4.023730 8.801606 2.145956 6.906233 47 H 10.885153 5.077514 13.182006 3.404453 10.989029 48 H 9.312430 5.884862 11.087669 3.404658 8.695719 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805045 6.145932 8.074118 7.524360 8.389760 33 H 5.744759 4.810726 6.817081 6.048029 6.948038 34 H 7.008055 6.345531 8.214043 7.654730 8.499847 35 H 6.208007 4.753252 7.158069 5.933553 7.041437 36 H 7.668583 6.415679 8.736025 7.653712 8.731077 37 H 6.494394 5.650588 7.607806 6.897214 7.785077 38 H 6.940079 5.166852 7.779488 6.241406 7.477354 39 H 8.778622 6.965428 9.658681 8.037771 9.330823 40 H 11.148112 10.201863 12.377765 11.529011 12.553622 41 H 11.191357 9.445576 12.119484 10.520474 11.815845 42 H 9.257239 8.434533 10.368290 9.638429 10.542366 43 H 2.931363 4.299553 4.260164 5.300616 5.284875 44 H 9.805611 8.155486 10.514848 8.989009 10.142715 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261789 3.316119 0.000000 34 H 9.863804 2.595875 1.778730 0.000000 35 H 8.290706 3.058536 4.274448 4.726640 0.000000 36 H 10.018344 2.494292 4.741465 4.533665 1.776111 37 H 9.103961 2.475914 4.896143 4.856741 1.774527 38 H 8.643484 4.034869 2.566634 3.477954 3.475487 39 H 10.481060 4.297693 4.508460 4.620038 3.511448 40 H 13.912681 4.513628 6.141317 4.679870 6.473322 41 H 12.961095 5.788893 6.573282 6.162810 5.545003 42 H 11.821793 4.754459 3.634870 2.541874 6.739230 43 H 6.625174 5.158062 4.668442 5.281221 5.936031 44 H 11.126467 6.907396 4.773584 5.187333 7.119394 45 H 4.584070 6.830940 6.002451 7.062431 6.641848 46 H 4.598855 5.583471 4.264810 5.810384 3.948676 47 H 2.674809 8.949361 7.732891 9.072850 8.159125 48 H 2.675666 8.055524 6.498082 8.157961 6.177740 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975374 4.812363 0.000000 39 H 3.135372 4.678232 2.401712 0.000000 40 H 4.986866 6.192071 6.023751 4.948128 0.000000 41 H 4.510865 6.278315 4.741087 2.495395 4.297308 42 H 6.247456 7.042224 4.523969 5.261169 4.306499 43 H 6.831427 5.626115 6.641804 8.315983 9.351592 44 H 7.182070 8.308153 3.713292 4.573585 6.813177 45 H 7.950686 6.658849 7.493770 9.290991 11.200006 46 H 5.620703 5.092345 4.207790 5.937766 9.433587 47 H 9.705372 8.495275 8.826149 10.719877 13.288441 48 H 7.922190 7.343340 6.295831 8.002680 11.857131 41 42 43 44 45 41 H 0.000000 42 H 6.049573 0.000000 43 H 10.460688 7.595474 0.000000 44 H 5.553252 4.165320 9.357845 0.000000 45 H 11.635334 9.351996 2.297315 10.328844 0.000000 46 H 8.421678 7.814592 4.764754 7.318301 4.294074 47 H 13.172885 11.222044 4.718017 11.487180 2.455936 48 H 10.455777 9.999547 6.316579 8.894866 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833376 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6008763836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5587374768 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2452 691. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3470 3240. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000369 -0.000002828 -0.000001864 2 9 0.000000270 -0.000001885 -0.000000382 3 9 -0.000000220 0.000001545 0.000000164 4 8 -0.000000205 0.000001345 0.000000501 5 7 0.000000189 -0.000000816 0.000002442 6 7 -0.000000053 -0.000000368 -0.000001259 7 7 -0.000000111 0.000000366 0.000003441 8 7 0.000000154 -0.000000521 0.000004513 9 7 -0.000000290 0.000001676 -0.000000137 10 6 -0.000000002 0.000000102 0.000000148 11 6 0.000000015 -0.000000281 -0.000001471 12 6 0.000000183 -0.000001053 0.000001244 13 6 -0.000000084 0.000000522 0.000000071 14 6 -0.000000152 0.000000934 -0.000002543 15 6 0.000000253 -0.000000960 -0.000001574 16 6 0.000000071 -0.000000502 -0.000000182 17 6 -0.000000240 0.000001926 0.000000435 18 6 0.000000071 -0.000001207 -0.000001433 19 6 0.000000040 -0.000000194 -0.000000149 20 6 -0.000000355 0.000002278 0.000000395 21 6 0.000000357 -0.000001436 0.000003320 22 6 0.000000387 -0.000002662 -0.000001610 23 6 -0.000000158 0.000001219 0.000000161 24 6 0.000000082 -0.000000583 -0.000001135 25 6 -0.000000079 0.000000422 0.000004459 26 6 0.000000256 -0.000001413 -0.000001464 27 6 -0.000000150 0.000000814 -0.000000595 28 6 0.000000095 -0.000000776 -0.000001232 29 6 -0.000000195 0.000001351 -0.000000280 30 6 -0.000000099 0.000000577 -0.000000602 31 6 -0.000000098 0.000001205 -0.000000431 32 1 0.000000155 -0.000001141 -0.000001842 33 1 0.000000149 -0.000001208 0.000001320 34 1 0.000000312 -0.000002121 0.000000811 35 1 -0.000000274 0.000001779 -0.000002225 36 1 -0.000000229 0.000001414 -0.000002540 37 1 -0.000000116 0.000000577 -0.000003649 38 1 -0.000000195 0.000001481 0.000001505 39 1 -0.000000406 0.000002719 0.000000525 40 1 0.000000152 -0.000001039 -0.000000324 41 1 -0.000000486 0.000003390 0.000000587 42 1 0.000000332 -0.000002387 0.000002969 43 1 0.000000507 -0.000003522 -0.000001791 44 1 -0.000000144 0.000001303 0.000005289 45 1 0.000000321 -0.000002438 -0.000001960 46 1 -0.000000210 0.000001353 -0.000000280 47 1 0.000000186 -0.000001391 -0.000001503 48 1 -0.000000356 0.000002433 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005289 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000029 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= -5.28D-11 DEPred=-5.70D-11 R= 9.25D-01 Trust test= 9.25D-01 RLast= 6.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.62857944D-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: 0.82281 0.17719 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001103 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 -0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 0.00000 -0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 -0.00000 0.00000 0.00000 2.62783 R31 2.04658 0.00000 -0.00000 0.00000 0.00000 2.04658 R32 2.58414 0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 -0.00000 0.00000 0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 -0.00000 0.00000 0.00000 2.61732 R37 2.04676 0.00000 -0.00000 0.00000 0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 0.00000 -0.00000 2.61830 R44 2.04917 0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 -0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 -0.00000 0.00000 0.00000 2.64509 R48 2.04846 -0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 0.00000 -0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 0.00000 0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 0.00000 -0.00000 0.00000 0.00000 2.09721 A4 1.91070 -0.00000 0.00000 -0.00000 0.00000 1.91070 A5 2.26821 -0.00000 0.00000 -0.00000 0.00000 2.26821 A6 1.95297 -0.00000 0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 0.00000 -0.00000 0.00000 0.00000 1.79173 A8 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 0.00000 -0.00000 0.00000 0.00000 1.87538 A10 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 -0.00000 0.00000 0.00000 1.92177 A15 1.94445 0.00000 -0.00000 0.00000 0.00000 1.94445 A16 1.95992 -0.00000 -0.00000 0.00000 0.00000 1.95992 A17 1.85630 -0.00000 0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 0.00000 -0.00000 0.00000 1.92548 A19 1.89944 -0.00000 -0.00000 0.00000 0.00000 1.89944 A20 1.87472 0.00000 -0.00000 -0.00000 -0.00000 1.87472 A21 1.93250 0.00000 0.00000 -0.00000 -0.00000 1.93250 A22 1.89715 -0.00000 -0.00000 0.00000 0.00000 1.89715 A23 1.87827 -0.00000 -0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 0.00000 -0.00000 0.00000 0.00000 1.94837 A26 1.90769 0.00000 -0.00000 0.00000 0.00000 1.90769 A27 2.14558 -0.00000 -0.00000 0.00000 0.00000 2.14558 A28 2.10632 0.00000 -0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 -0.00000 0.00000 -0.00000 0.00000 2.03128 A30 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 -0.00000 -0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 0.00000 -0.00000 0.00000 0.00000 1.90060 A34 1.89820 -0.00000 -0.00000 0.00000 0.00000 1.89820 A35 1.89261 -0.00000 -0.00000 0.00000 0.00000 1.89261 A36 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0.00000 0.00000 1.92810 A55 2.14125 0.00000 0.00000 -0.00000 0.00000 2.14125 A56 2.21382 -0.00000 -0.00000 -0.00000 -0.00000 2.21382 A57 1.92114 -0.00000 0.00000 -0.00000 -0.00000 1.92114 A58 2.11133 0.00000 -0.00000 -0.00000 -0.00000 2.11133 A59 2.25062 0.00000 0.00000 0.00000 0.00000 2.25062 A60 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 A61 2.08445 0.00000 -0.00000 0.00000 0.00000 2.08445 A62 2.13027 -0.00000 0.00000 -0.00000 -0.00000 2.13027 A63 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A64 2.08392 0.00000 0.00000 -0.00000 0.00000 2.08392 A65 2.07764 0.00000 -0.00000 0.00000 -0.00000 2.07764 A66 2.00330 0.00000 0.00000 -0.00000 -0.00000 2.00330 A67 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A68 2.15632 -0.00000 -0.00000 0.00000 -0.00000 2.15632 A69 2.10725 -0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10143 -0.00000 0.00000 -0.00000 0.00000 2.10143 A71 2.07443 0.00000 -0.00000 -0.00000 -0.00000 2.07443 A72 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A73 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3.14063 -0.00000 -0.00000 0.00000 -0.00000 3.14063 D116 0.00088 0.00000 -0.00000 0.00000 0.00000 0.00088 D117 -0.00146 0.00000 -0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 -0.00000 0.00000 0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 -0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 0.00000 -0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 -0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.702440D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708872 2.595365 2 9 0 -3.549899 -0.981870 1.771361 3 9 0 -6.992975 -0.952895 -1.393278 4 8 0 -0.814895 0.231205 -1.270364 5 7 0 -2.111732 2.017693 0.699441 6 7 0 1.553707 -1.055946 0.250851 7 7 0 -1.844003 2.724647 -0.423013 8 7 0 -3.651473 3.571096 0.627001 9 7 0 8.626135 1.001708 -1.667491 10 6 0 -1.512632 -0.224612 -0.138025 11 6 0 -0.879755 -1.584673 0.284823 12 6 0 -1.359980 0.815569 0.999495 13 6 0 -2.998399 -0.432616 -0.467550 14 6 0 -0.817421 -2.562685 -0.892879 15 6 0 0.487349 -1.413736 0.896256 16 6 0 -3.943222 -0.796314 0.490261 17 6 0 -3.470652 -0.255244 -1.767948 18 6 0 2.655985 -0.987362 1.076715 19 6 0 -5.286857 -0.977083 0.213078 20 6 0 -4.810287 -0.426551 -2.099270 21 6 0 -3.195494 2.528518 1.301675 22 6 0 2.413457 -1.305265 2.384417 23 6 0 -5.696580 -0.784503 -1.096948 24 6 0 3.950458 -0.574593 0.500784 25 6 0 -2.794228 3.643730 -0.420067 26 6 0 5.148902 -0.723944 1.209476 27 6 0 3.985172 -0.018211 -0.783536 28 6 0 6.353259 -0.318243 0.657516 29 6 0 5.184391 0.388966 -1.346575 30 6 0 6.374176 0.241649 -0.625176 31 6 0 7.619625 0.661804 -1.202086 32 1 0 -1.533291 -2.001976 1.055950 33 1 0 -0.304796 1.077921 1.097338 34 1 0 -1.724111 0.427688 1.949759 35 1 0 -0.155894 -2.177018 -1.669262 36 1 0 -1.812398 -2.713201 -1.318445 37 1 0 -0.436366 -3.529167 -0.554823 38 1 0 -1.006737 1.179339 -1.369363 39 1 0 -2.756415 0.018053 -2.534809 40 1 0 -5.984388 -1.255956 0.992380 41 1 0 -5.164700 -0.286461 -3.113110 42 1 0 -3.603705 2.118376 2.213978 43 1 0 3.097932 -1.312025 3.219590 44 1 0 -2.863467 4.390514 -1.197668 45 1 0 5.150325 -1.171894 2.197003 46 1 0 3.058061 0.092265 -1.333352 47 1 0 7.277069 -0.438529 1.211735 48 1 0 5.203464 0.821521 -2.340438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446698 0.000000 3 F 8.750548 4.676596 0.000000 4 O 4.602666 4.266601 6.291731 0.000000 5 N 5.071711 3.494955 6.085261 2.958624 0.000000 6 N 2.560235 5.325809 8.703997 3.095340 4.804575 7 N 5.961687 4.632885 6.401378 2.827423 1.353280 8 N 7.155681 4.695677 5.976091 4.775044 2.188404 9 N 9.349483 12.806877 15.743324 9.480740 11.042481 10 C 3.851523 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114938 6.370763 2.391699 3.829715 12 C 3.661856 2.936377 6.370515 2.406420 1.449229 13 C 5.012729 2.370349 4.133316 2.419268 2.855181 14 C 3.921935 4.130810 6.401507 2.819277 5.019023 15 C 1.745798 4.153516 7.836427 3.015942 4.309137 16 C 5.232019 1.352905 3.587928 3.733902 3.364037 17 C 6.248241 3.613997 3.610243 2.745409 3.619518 18 C 2.534929 6.244643 9.960145 4.363564 5.648346 19 C 6.539250 2.333515 2.343459 4.864052 4.391656 20 C 7.395919 4.108375 2.353634 4.133145 4.592310 21 C 5.938536 3.559358 5.814110 4.190499 1.340958 22 C 1.716103 6.003503 10.142786 5.112770 5.861615 23 C 7.494041 3.588090 1.340451 4.989247 4.891875 24 C 3.982462 7.618110 11.112575 5.147316 6.596178 25 C 7.097027 5.173932 6.301236 4.035603 2.088803 26 C 4.707763 8.720745 12.419820 6.529073 7.777758 27 C 4.968324 8.014576 11.034724 4.831133 6.596693 28 C 6.081624 9.987672 13.517785 7.443188 8.781482 29 C 6.286885 9.374889 12.251164 6.001844 7.750635 30 C 6.760763 10.282395 13.442382 7.217971 8.770381 31 C 8.192100 11.674816 14.702785 8.445780 10.007675 32 H 2.776648 2.370472 6.075149 3.303774 4.076693 33 H 3.337921 3.902274 7.420183 2.565763 2.075214 34 H 3.338707 2.313478 6.390840 3.351786 2.059529 35 H 4.386687 4.978507 6.951282 2.528425 5.199197 36 H 4.789371 3.945037 5.471988 3.109156 5.151973 37 H 3.829593 4.646929 7.094315 3.846515 5.928549 38 H 5.213276 4.582865 6.354686 0.972400 2.490744 39 H 6.454322 4.491387 4.493804 2.326748 3.856753 40 H 6.945963 2.570733 2.607769 5.835693 5.079375 41 H 8.348580 5.191265 2.597027 4.752315 5.400489 42 H 5.815967 3.132145 5.825131 4.845567 2.128366 43 H 2.453220 6.811756 11.101077 6.152354 6.676733 44 H 8.044317 6.176474 6.755970 4.637002 3.129602 45 H 4.442048 8.712702 12.664826 7.040963 8.071779 46 H 4.895419 7.379577 10.105409 3.875959 5.879310 47 H 6.783432 10.855028 14.514986 8.490538 9.718285 48 H 7.107695 9.837707 12.361181 6.141187 8.011478 6 7 8 9 10 6 N 0.000000 7 N 5.127515 0.000000 8 N 6.974591 2.255207 0.000000 9 N 7.611387 10.683681 12.751711 0.000000 10 C 3.200746 2.981468 4.423495 10.326554 0.000000 11 C 2.490471 4.472253 5.863571 10.043049 1.558557 12 C 3.542967 2.429482 3.603141 10.337792 1.548945 13 C 4.650410 3.361981 4.201697 11.773994 1.536020 14 C 3.033254 5.406526 6.925689 10.123520 2.553372 15 C 1.296797 4.929694 6.484667 8.868314 2.546306 16 C 5.508263 4.199756 4.379279 12.879344 2.574754 17 C 5.473651 3.651655 4.517672 12.162330 2.547829 18 C 1.379048 6.023129 7.795243 6.865112 4.408486 19 C 6.841123 5.095160 4.850953 14.178275 3.864487 20 C 6.813195 4.640983 4.975599 13.519016 3.842108 21 C 6.042146 2.199896 1.322903 12.284055 3.533339 22 C 2.313750 6.499832 7.978145 7.767718 4.790063 23 C 7.379492 5.254585 5.111331 14.444938 4.328791 24 C 2.457353 6.731580 8.659794 5.389628 5.511435 25 C 6.437518 1.321988 1.355175 11.788174 4.084863 26 C 3.735587 7.966086 9.809855 4.831766 6.814773 27 C 2.838815 6.452327 8.555179 4.833234 5.539416 28 C 4.872913 8.810325 10.734178 3.509116 7.906573 29 C 4.221540 7.463692 9.596534 3.510561 6.832802 30 C 5.068342 8.587468 10.637989 2.595271 7.915582 31 C 6.469702 9.717126 11.783344 1.159827 9.236670 32 H 3.327569 4.962341 5.977443 10.938610 2.141267 33 H 2.953636 2.718884 4.199689 9.349418 2.163696 34 H 3.978889 3.304609 3.917324 10.979144 2.197513 35 H 2.804705 5.331900 7.108636 9.339611 2.827952 36 H 4.066922 5.511169 6.830765 11.085367 2.770619 37 H 3.275107 6.411631 7.883360 10.192928 3.500308 38 H 3.765298 1.996139 4.086638 9.639121 1.934735 39 H 5.243141 3.552158 4.839658 11.457847 2.711172 40 H 7.577120 5.915346 5.373679 15.021296 4.726319 41 H 7.552836 5.227850 5.582028 13.926102 4.710898 42 H 6.366247 3.227668 2.152016 12.879509 3.923532 43 H 3.356132 7.347516 8.724727 7.732914 5.806319 44 H 7.160556 2.101074 2.149841 11.988148 4.924123 45 H 4.091040 8.424258 10.120895 5.633837 7.123531 46 H 2.468029 5.638119 7.807888 5.651741 4.735024 47 H 5.836212 9.791426 11.655559 3.490588 8.895305 48 H 4.853904 7.547529 9.735285 3.492850 7.144995 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078111 0.000000 15 C 1.507330 2.897082 3.869496 2.494696 0.000000 16 C 3.169944 3.087171 1.393689 3.847568 4.491770 17 C 3.562864 3.641472 1.394819 3.623489 4.909772 18 C 3.672238 4.402783 5.887661 4.292492 2.217508 19 C 4.449366 4.387757 2.448824 4.869614 5.830853 20 C 4.740699 4.801023 2.438337 4.686303 6.165440 21 C 4.828559 2.528758 3.455042 6.032549 5.410089 22 C 3.915560 4.544753 6.179273 4.770781 2.436449 23 C 5.074581 5.075569 2.792875 5.197093 6.527616 24 C 4.939419 5.511989 7.017438 5.350465 3.585204 25 C 5.612333 3.474294 4.081732 6.530766 6.170852 26 C 6.159590 6.691767 8.323209 6.587706 4.722711 27 C 5.221370 5.696054 7.002988 5.436102 4.123585 28 C 7.352499 7.803623 9.419786 7.672020 5.972102 29 C 6.582596 6.965258 8.270776 6.703717 5.508378 30 C 7.535453 7.923768 9.398118 7.723665 6.301570 31 C 8.916110 9.246832 10.699520 9.037515 7.718825 32 H 1.093566 2.823435 2.632581 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180641 2.622266 34 H 2.744913 1.089057 2.864841 4.224336 3.064518 35 H 2.166401 4.186605 3.544980 1.090471 2.752861 36 H 2.171144 4.246145 2.707709 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223697 2.422519 2.716318 3.776986 3.753579 39 H 3.747120 3.882958 2.129605 3.621580 4.933987 40 H 5.163910 5.067190 3.424239 5.653255 6.474373 41 H 5.620681 5.709980 3.422457 5.386043 7.020785 42 H 4.985391 2.864713 3.750273 6.271226 5.563177 43 H 4.950675 5.415575 7.178691 5.814339 3.496194 44 H 6.468057 4.457379 4.879945 7.254391 7.021524 45 H 6.339454 6.911447 8.605119 6.862627 4.847038 46 H 4.575698 5.048211 6.140507 4.718277 3.721257 47 H 8.288944 8.730202 10.411785 8.629148 6.866648 48 H 7.048923 7.364372 8.505946 7.056864 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627968 6.794394 0.000000 19 C 1.383786 2.782825 7.989663 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503141 4.153026 6.830214 4.224699 4.786065 22 C 6.652385 7.277872 1.367467 8.007325 8.547401 23 C 2.365087 2.384347 8.633151 1.386047 1.385025 24 C 7.896800 7.766724 1.475716 9.250555 9.139631 25 C 4.675775 4.180470 7.306996 5.288287 4.842665 26 C 9.120813 9.131344 2.510309 10.486275 10.498652 27 C 8.067678 7.524265 2.483250 9.374604 8.902696 28 C 10.308931 10.119095 3.780646 11.667215 11.499407 29 C 9.385743 8.689208 3.762905 10.674532 10.056103 30 C 10.429298 9.923380 4.269877 11.754474 11.300957 31 C 11.776654 11.142505 5.705296 13.086860 12.509683 32 H 2.753432 3.844325 4.310442 3.981218 4.814154 33 H 4.137565 4.473236 3.609992 5.461308 5.725486 34 H 2.924512 4.163910 4.685063 4.205069 5.162252 35 H 4.573153 3.832828 4.106378 5.595518 4.991233 36 H 3.389142 2.998902 5.355536 4.175108 3.850428 37 H 4.567135 4.625704 4.322653 5.534444 5.580567 38 H 3.998043 2.878850 4.908505 5.047148 4.192688 39 H 3.350037 1.083006 6.583923 3.865787 2.146102 40 H 2.151686 3.865191 8.644958 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403218 4.637619 7.079739 4.051971 5.151369 43 H 7.569216 8.314963 2.211930 8.913808 9.571534 44 H 5.560410 4.719848 8.034844 6.055916 5.273245 45 H 9.259947 9.533222 2.740589 10.625849 10.873237 46 H 7.289246 6.552384 2.671270 8.554099 7.922544 47 H 11.249154 11.154623 4.655520 12.615054 12.532640 48 H 9.710412 8.759421 4.630188 10.945421 10.094109 21 22 23 24 25 21 C 0.000000 22 C 6.879721 0.000000 23 C 4.794260 8.841029 0.000000 24 C 7.831689 2.538568 9.780703 0.000000 25 C 2.090241 7.712177 5.337702 8.008309 0.000000 26 C 8.956336 3.033328 11.088180 1.400292 9.210066 27 C 7.899107 3.763340 9.717085 1.400087 7.713766 28 C 9.984872 4.413439 12.185818 2.421515 10.026711 29 C 9.045075 4.946594 10.946911 2.421522 8.666618 30 C 10.026021 5.209404 12.123477 2.794359 9.781404 31 C 11.257009 6.620917 13.394931 4.229802 10.860561 32 H 4.832046 4.222210 4.842539 5.693605 5.970141 33 H 3.240698 3.837323 6.111861 4.603680 3.883706 34 H 2.645462 4.506831 5.150955 5.941787 4.135717 35 H 6.340954 4.877893 5.741588 4.913145 6.511712 36 H 6.021097 5.792351 4.342327 6.410441 6.494740 37 H 6.910494 4.659010 5.957930 5.393333 7.551697 38 H 3.707477 5.653482 5.091710 5.580996 3.188967 39 H 4.605848 7.257929 3.369882 7.385675 4.197511 40 H 4.711246 8.512579 2.161110 9.970310 6.014902 41 H 5.593943 9.417496 2.143793 9.809656 5.321467 42 H 1.080347 6.925071 4.875352 8.200763 3.149627 43 H 7.618095 1.079845 9.810923 2.943215 8.516112 44 H 3.134324 8.550974 5.900633 8.600384 1.080344 45 H 9.173186 2.746517 11.342642 2.161853 9.651695 46 H 7.210107 4.023731 8.801610 2.145956 6.906250 47 H 10.885129 5.077513 13.182006 3.404453 10.989024 48 H 9.312428 5.884863 11.087675 3.404658 8.695733 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805046 6.145931 8.074118 7.524359 8.389760 33 H 5.744747 4.810719 6.817068 6.048020 6.948026 34 H 7.008038 6.345521 8.214026 7.654719 8.499832 35 H 6.208013 4.753250 7.158074 5.933552 7.041440 36 H 7.668588 6.415678 8.736030 7.653711 8.731080 37 H 6.494402 5.650586 7.607813 6.897213 7.785081 38 H 6.940086 5.166863 7.779495 6.241416 7.477362 39 H 8.778625 6.965433 9.658685 8.037778 9.330829 40 H 11.148108 10.201863 12.377761 11.529011 12.553621 41 H 11.191359 9.445582 12.119489 10.520481 11.815852 42 H 9.257211 8.434522 10.368261 9.638414 10.542344 43 H 2.931362 4.299555 4.260163 5.300617 5.284875 44 H 9.805615 8.155502 10.514853 8.989025 10.142725 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261777 3.316124 0.000000 34 H 9.863790 2.595876 1.778730 0.000000 35 H 8.290709 3.058536 4.274444 4.726638 0.000000 36 H 10.018347 2.494292 4.741464 4.533667 1.776111 37 H 9.103965 2.475914 4.896142 4.856740 1.774527 38 H 8.643492 4.034869 2.566636 3.477956 3.475485 39 H 10.481067 4.297685 4.508464 4.620043 3.511440 40 H 13.912679 4.513629 6.141316 4.679871 6.473332 41 H 12.961103 5.788884 6.573285 6.162816 5.545001 42 H 11.821770 4.754466 3.634864 2.541872 6.739240 43 H 6.625174 5.158061 4.668442 5.281209 5.936032 44 H 11.126478 6.907394 4.773586 5.187332 7.119398 45 H 4.584070 6.830942 6.002439 7.062412 6.641855 46 H 4.598855 5.583469 4.264807 5.810379 3.948669 47 H 2.674809 8.949362 7.732877 9.072831 8.159132 48 H 2.675666 8.055523 6.498074 8.157953 6.177737 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975368 4.812362 0.000000 39 H 3.135356 4.678220 2.401712 0.000000 40 H 4.986880 6.192081 6.023745 4.948128 0.000000 41 H 4.510855 6.278305 4.741084 2.495395 4.297308 42 H 6.247474 7.042233 4.523977 5.261201 4.306515 43 H 6.831427 5.626116 6.641814 8.315984 9.351585 44 H 7.182068 8.308154 3.713297 4.573601 6.813155 45 H 7.950693 6.658859 7.493776 9.290993 11.200000 46 H 5.620698 5.092338 4.207804 5.937772 9.433590 47 H 9.705378 8.495284 8.826155 10.719881 13.288436 48 H 7.922188 7.343337 6.295841 8.002688 11.857133 41 42 43 44 45 41 H 0.000000 42 H 6.049612 0.000000 43 H 10.460686 7.595449 0.000000 44 H 5.553259 4.165320 9.357852 0.000000 45 H 11.635335 9.351963 2.297311 10.328844 0.000000 46 H 8.421684 7.814590 4.764756 7.318323 4.294074 47 H 13.172889 11.222010 4.718015 11.487181 2.455936 48 H 10.455786 9.999538 6.316581 8.894886 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833375 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6008640568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5587251676 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3594 839. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2335 2227. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000427 -0.000002805 -0.000001867 2 9 0.000000259 -0.000001925 -0.000000441 3 9 -0.000000240 0.000001553 0.000000158 4 8 -0.000000176 0.000001385 0.000000461 5 7 0.000000066 -0.000000702 0.000002728 6 7 0.000000171 -0.000000265 -0.000001352 7 7 0.000000073 0.000000535 0.000003367 8 7 0.000000034 -0.000000820 0.000004434 9 7 -0.000000150 0.000001702 -0.000000236 10 6 -0.000000067 0.000000170 0.000000058 11 6 0.000000033 -0.000000355 -0.000001500 12 6 0.000000136 -0.000001056 0.000001144 13 6 -0.000000132 0.000000480 0.000000108 14 6 -0.000000168 0.000000946 -0.000002543 15 6 -0.000000075 -0.000001064 -0.000001388 16 6 0.000000139 -0.000000505 -0.000000155 17 6 -0.000000246 0.000001931 0.000000398 18 6 0.000000291 -0.000001211 -0.000001240 19 6 0.000000044 -0.000000230 -0.000000085 20 6 -0.000000286 0.000002314 0.000000356 21 6 0.000000237 -0.000001482 0.000003312 22 6 0.000000341 -0.000002595 -0.000001786 23 6 -0.000000226 0.000001188 0.000000138 24 6 0.000000050 -0.000000629 -0.000001159 25 6 0.000000040 0.000000556 0.000004477 26 6 0.000000133 -0.000001365 -0.000001517 27 6 -0.000000074 0.000000768 -0.000000491 28 6 0.000000124 -0.000000794 -0.000001369 29 6 -0.000000105 0.000001394 -0.000000221 30 6 0.000000027 0.000000621 -0.000000716 31 6 -0.000000494 0.000001104 -0.000000200 32 1 0.000000163 -0.000001172 -0.000001798 33 1 0.000000219 -0.000001219 0.000001303 34 1 0.000000323 -0.000002105 0.000000822 35 1 -0.000000280 0.000001775 -0.000002224 36 1 -0.000000222 0.000001414 -0.000002545 37 1 -0.000000115 0.000000572 -0.000003632 38 1 -0.000000188 0.000001422 0.000001550 39 1 -0.000000388 0.000002777 0.000000574 40 1 0.000000140 -0.000001053 -0.000000323 41 1 -0.000000497 0.000003400 0.000000600 42 1 0.000000367 -0.000002380 0.000002911 43 1 0.000000472 -0.000003536 -0.000001833 44 1 -0.000000125 0.000001302 0.000005286 45 1 0.000000343 -0.000002482 -0.000001974 46 1 -0.000000209 0.000001423 -0.000000271 47 1 0.000000174 -0.000001443 -0.000001524 48 1 -0.000000362 0.000002464 0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005286 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000074 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 2.36D-11 DEPred=-3.70D-12 R=-6.39D+00 Trust test=-6.39D+00 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.16495667D-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: 0.31300 0.68700 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000995 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 -0.00000 0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 -0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 0.00000 2.45059 R11 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49992 0.00000 -0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 0.00000 -0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 -0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 -0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 0.00000 -0.00000 0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 0.00000 -0.00000 0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -3.13860 D115 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D116 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D117 -0.00146 -0.00000 -0.00000 0.00000 -0.00000 -0.00146 D118 -3.14010 0.00000 -0.00000 0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 0.00000 0.00000 -0.00525 D121 0.00344 -0.00000 -0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 -0.00000 -0.00000 0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.830381D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758887 -1.708863 2.595371 2 9 0 -3.549901 -0.981889 1.771358 3 9 0 -6.992972 -0.952898 -1.393286 4 8 0 -0.814893 0.231208 -1.270355 5 7 0 -2.111737 2.017694 0.699444 6 7 0 1.553708 -1.055943 0.250854 7 7 0 -1.843994 2.724653 -0.423004 8 7 0 -3.651484 3.571091 0.626986 9 7 0 8.626135 1.001696 -1.667503 10 6 0 -1.512632 -0.224610 -0.138019 11 6 0 -0.879754 -1.584671 0.284830 12 6 0 -1.359987 0.815570 0.999501 13 6 0 -2.998398 -0.432616 -0.467548 14 6 0 -0.817419 -2.562684 -0.892871 15 6 0 0.487350 -1.413731 0.896261 16 6 0 -3.943222 -0.796324 0.490258 17 6 0 -3.470651 -0.255235 -1.767945 18 6 0 2.655987 -0.987358 1.076717 19 6 0 -5.286856 -0.977095 0.213072 20 6 0 -4.810284 -0.426542 -2.099271 21 6 0 -3.195510 2.528513 1.301663 22 6 0 2.413460 -1.305257 2.384420 23 6 0 -5.696578 -0.784505 -1.096953 24 6 0 3.950460 -0.574592 0.500783 25 6 0 -2.794223 3.643732 -0.420069 26 6 0 5.148905 -0.723948 1.209471 27 6 0 3.985172 -0.018207 -0.783536 28 6 0 6.353262 -0.318250 0.657509 29 6 0 5.184391 0.388966 -1.346577 30 6 0 6.374177 0.241644 -0.625182 31 6 0 7.619626 0.661795 -1.202095 32 1 0 -1.533289 -2.001974 1.055957 33 1 0 -0.304804 1.077922 1.097351 34 1 0 -1.724124 0.427689 1.949764 35 1 0 -0.155894 -2.177016 -1.669256 36 1 0 -1.812397 -2.713202 -1.318436 37 1 0 -0.436363 -3.529165 -0.554816 38 1 0 -1.006731 1.179343 -1.369352 39 1 0 -2.756413 0.018070 -2.534803 40 1 0 -5.984387 -1.255976 0.992371 41 1 0 -5.164696 -0.286445 -3.113110 42 1 0 -3.603733 2.118367 2.213959 43 1 0 3.097936 -1.312016 3.219592 44 1 0 -2.863453 4.390519 -1.197668 45 1 0 5.150329 -1.171900 2.196998 46 1 0 3.058060 0.092273 -1.333349 47 1 0 7.277073 -0.438541 1.211725 48 1 0 5.203462 0.821524 -2.340439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446700 0.000000 3 F 8.750553 4.676596 0.000000 4 O 4.602662 4.266602 6.291731 0.000000 5 N 5.071711 3.494969 6.085260 2.958622 0.000000 6 N 2.560235 5.325809 8.703997 3.095337 4.804578 7 N 5.961681 4.632903 6.401391 2.827423 1.353280 8 N 7.155685 4.695693 5.976079 4.775036 2.188404 9 N 9.349483 12.806882 15.743321 9.480738 11.042491 10 C 3.851523 2.893035 5.669235 1.405986 2.467428 11 C 2.835342 3.114931 6.370765 2.391699 3.829715 12 C 3.661856 2.936383 6.370513 2.406420 1.449229 13 C 5.012731 2.370349 4.133316 2.419268 2.855181 14 C 3.921936 4.130797 6.401506 2.819278 5.019022 15 C 1.745798 4.153514 7.836429 3.015939 4.309138 16 C 5.232022 1.352905 3.587928 3.733902 3.364045 17 C 6.248244 3.613997 3.610243 2.745409 3.619511 18 C 2.534929 6.244645 9.960146 4.363561 5.648350 19 C 6.539254 2.333515 2.343459 4.864052 4.391662 20 C 7.395923 4.108375 2.353634 4.133145 4.592304 21 C 5.938543 3.559371 5.814094 4.190492 1.340958 22 C 1.716104 6.003507 10.142790 5.112766 5.861618 23 C 7.494046 3.588090 1.340451 4.989247 4.891875 24 C 3.982463 7.618114 11.112575 5.147313 6.596184 25 C 7.097024 5.173951 6.301243 4.035599 2.088803 26 C 4.707763 8.720750 12.419821 6.529070 7.777767 27 C 4.968324 8.014580 11.034722 4.831131 6.596698 28 C 6.081624 9.987678 13.517785 7.443186 8.781492 29 C 6.286885 9.374893 12.251161 6.001842 7.750641 30 C 6.760763 10.282400 13.442380 7.217970 8.770389 31 C 8.192100 11.674821 14.702783 8.445779 10.007684 32 H 2.776649 2.370463 6.075154 3.303774 4.076694 33 H 3.337915 3.902276 7.420182 2.565765 2.075213 34 H 3.338713 2.313482 6.390834 3.351787 2.059529 35 H 4.386688 4.978497 6.951277 2.528427 5.199197 36 H 4.789372 3.945021 5.471986 3.109160 5.151972 37 H 3.829595 4.646915 7.094315 3.846516 5.928549 38 H 5.213269 4.582870 6.354692 0.972400 2.490740 39 H 6.454325 4.491387 4.493804 2.326747 3.856741 40 H 6.945967 2.570733 2.607769 5.835693 5.079384 41 H 8.348585 5.191265 2.597027 4.752315 5.400480 42 H 5.815980 3.132152 5.825103 4.845559 2.128366 43 H 2.453220 6.811762 11.101082 6.152349 6.676736 44 H 8.044312 6.176495 6.755983 4.636998 3.129602 45 H 4.442048 8.712708 12.664828 7.040961 8.071789 46 H 4.895419 7.379578 10.105406 3.875956 5.879311 47 H 6.783432 10.855035 14.514986 8.490536 9.718296 48 H 7.107695 9.837710 12.361177 6.141185 8.011483 6 7 8 9 10 6 N 0.000000 7 N 5.127511 0.000000 8 N 6.974593 2.255207 0.000000 9 N 7.611386 10.683678 12.751722 0.000000 10 C 3.200747 2.981471 4.423491 10.326556 0.000000 11 C 2.490471 4.472254 5.863569 10.043049 1.558557 12 C 3.542973 2.429482 3.603141 10.337804 1.548945 13 C 4.650410 3.361991 4.201690 11.773994 1.536020 14 C 3.033252 5.406529 6.925683 10.123516 2.553372 15 C 1.296797 4.929690 6.484667 8.868314 2.546306 16 C 5.508263 4.199772 4.379284 12.879346 2.574753 17 C 5.473652 3.651658 4.517651 12.162327 2.547829 18 C 1.379048 6.023123 7.795249 6.865112 4.408487 19 C 6.841123 5.095177 4.850955 14.178276 3.864487 20 C 6.813195 4.640989 4.975577 13.519011 3.842108 21 C 6.042152 2.199896 1.322903 12.284072 3.533334 22 C 2.313750 6.499825 7.978151 7.767718 4.790063 23 C 7.379492 5.254597 5.111320 14.444935 4.328791 24 C 2.457353 6.731574 8.659802 5.389628 5.511437 25 C 6.437515 1.321988 1.355175 11.788174 4.084863 26 C 3.735587 7.966082 9.809868 4.831766 6.814775 27 C 2.838816 6.452321 8.555183 4.833233 5.539417 28 C 4.872913 8.810322 10.734191 3.509116 7.906575 29 C 4.221541 7.463686 9.596539 3.510561 6.832804 30 C 5.068342 8.587464 10.637999 2.595271 7.915585 31 C 6.469702 9.717123 11.783355 1.159827 9.236672 32 H 3.327569 4.962344 5.977443 10.938609 2.141268 33 H 2.953643 2.718880 4.199691 9.349433 2.163696 34 H 3.978899 3.304609 3.917325 10.979161 2.197512 35 H 2.804704 5.331902 7.108629 9.339607 2.827951 36 H 4.066921 5.511176 6.830757 11.085363 2.770619 37 H 3.275105 6.411633 7.883356 10.192922 3.500308 38 H 3.765292 1.996138 4.086630 9.639116 1.934736 39 H 5.243141 3.552153 4.839630 11.457842 2.711172 40 H 7.577120 5.915365 5.373688 15.021298 4.726319 41 H 7.552836 5.227852 5.581999 13.926095 4.710898 42 H 6.366257 3.227668 2.152016 12.879534 3.923524 43 H 3.356132 7.347508 8.724735 7.732914 5.806319 44 H 7.160550 2.101074 2.149841 11.988140 4.924123 45 H 4.091039 8.424256 10.120910 5.633837 7.123533 46 H 2.468030 5.638110 7.807885 5.651741 4.735025 47 H 5.836211 9.791425 11.655575 3.490588 8.895308 48 H 4.853904 7.547523 9.735287 3.492849 7.144997 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909994 3.078109 0.000000 15 C 1.507329 2.897084 3.869497 2.494696 0.000000 16 C 3.169941 3.087173 1.393689 3.847560 4.491770 17 C 3.562868 3.641468 1.394819 3.623494 4.909774 18 C 3.672238 4.402790 5.887662 4.292491 2.217508 19 C 4.449365 4.387758 2.448824 4.869607 5.830854 20 C 4.740703 4.801019 2.438337 4.686307 6.165443 21 C 4.828556 2.528758 3.455032 6.032543 5.410092 22 C 3.915560 4.544757 6.179275 4.770780 2.436449 23 C 5.074582 5.075567 2.792874 5.197091 6.527618 24 C 4.939419 5.511998 7.017439 5.350463 3.585204 25 C 5.612332 3.474293 4.081735 6.530765 6.170850 26 C 6.159589 6.691777 8.323210 6.587702 4.722711 27 C 5.221371 5.696063 7.002988 5.436101 4.123586 28 C 7.352498 7.803635 9.419787 7.672016 5.972102 29 C 6.582597 6.965268 8.270776 6.703716 5.508378 30 C 7.535453 7.923779 9.398119 7.723662 6.301570 31 C 8.916110 9.246844 10.699520 9.037511 7.718825 32 H 1.093566 2.823433 2.632583 2.150534 2.110572 33 H 2.842562 1.091703 3.462093 4.180642 2.622266 34 H 2.744915 1.089057 2.864838 4.224336 3.064525 35 H 2.166401 4.186606 3.544977 1.090471 2.752861 36 H 2.171145 4.246144 2.707707 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726523 38 H 3.223696 2.422517 2.716322 3.776988 3.753574 39 H 3.747126 3.882952 2.129605 3.621592 4.933990 40 H 5.163907 5.067192 3.424239 5.653246 6.474374 41 H 5.620687 5.709976 3.422457 5.386051 7.020788 42 H 4.985387 2.864713 3.750256 6.271218 5.563183 43 H 4.950675 5.415579 7.178693 5.814339 3.496194 44 H 6.468056 4.457378 4.879951 7.254390 7.021520 45 H 6.339453 6.911458 8.605121 6.862623 4.847037 46 H 4.575699 5.048217 6.140506 4.718279 3.721257 47 H 8.288943 8.730214 10.411787 8.629143 6.866647 48 H 7.048924 7.364381 8.505945 7.056864 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627970 6.794394 0.000000 19 C 1.383786 2.782825 7.989665 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503140 4.153005 6.830224 4.224694 4.786042 22 C 6.652389 7.277874 1.367467 8.007329 8.547404 23 C 2.365087 2.384347 8.633153 1.386047 1.385025 24 C 7.896802 7.766724 1.475716 9.250556 9.139630 25 C 4.675789 4.180463 7.306993 5.288301 4.842660 26 C 9.120816 9.131344 2.510309 10.486277 10.498651 27 C 8.067679 7.524263 2.483250 9.374604 8.902693 28 C 10.308934 10.119094 3.780646 11.667217 11.499406 29 C 9.385744 8.689205 3.762905 10.674532 10.056099 30 C 10.429300 9.923378 4.269877 11.754475 11.300955 31 C 11.776656 11.142503 5.705296 13.086861 12.509679 32 H 2.753431 3.844332 4.310442 3.981218 4.814161 33 H 4.137566 4.473234 3.609998 5.461309 5.725484 34 H 2.924510 4.163905 4.685076 4.205066 5.162246 35 H 4.573146 3.832830 4.106376 5.595510 4.991234 36 H 3.389131 2.998910 5.355535 4.175099 3.850434 37 H 4.567128 4.625711 4.322651 5.534437 5.580573 38 H 3.998049 2.878853 4.908497 5.047154 4.192693 39 H 3.350037 1.083006 6.583922 3.865787 2.146102 40 H 2.151686 3.865191 8.644960 1.082420 3.409506 41 H 3.838781 2.163384 8.899945 3.399324 1.083099 42 H 3.403207 4.637592 7.079755 4.051954 5.151338 43 H 7.569221 8.314965 2.211930 8.913814 9.571537 44 H 5.560426 4.719845 8.034837 6.055935 5.273246 45 H 9.259951 9.533223 2.740589 10.625853 10.873238 46 H 7.289245 6.552381 2.671270 8.554098 7.922540 47 H 11.249157 11.154622 4.655520 12.615057 12.532639 48 H 9.710413 8.759417 4.630188 10.945420 10.094105 21 22 23 24 25 21 C 0.000000 22 C 6.879731 0.000000 23 C 4.794245 8.841033 0.000000 24 C 7.831702 2.538568 9.780703 0.000000 25 C 2.090241 7.712174 5.337707 8.008307 0.000000 26 C 8.956354 3.033329 11.088181 1.400292 9.210067 27 C 7.899116 3.763339 9.717084 1.400087 7.713761 28 C 9.984891 4.413439 12.185818 2.421515 10.026713 29 C 9.045086 4.946594 10.946909 2.421522 8.666614 30 C 10.026037 5.209404 12.123476 2.794359 9.781403 31 C 11.257025 6.620917 13.394929 4.229802 10.860560 32 H 4.832045 4.222210 4.842543 5.693605 5.970143 33 H 3.240701 3.837323 6.111860 4.603690 3.883704 34 H 2.645463 4.506843 5.150950 5.941802 4.135717 35 H 6.340948 4.877892 5.741584 4.913143 6.511709 36 H 6.021087 5.792351 4.342325 6.410439 6.494740 37 H 6.910489 4.659009 5.957930 5.393330 7.551696 38 H 3.707470 5.653473 5.091715 5.580988 3.188962 39 H 4.605822 7.257930 3.369882 7.385673 4.197494 40 H 4.711247 8.512583 2.161110 9.970313 6.014921 41 H 5.593916 9.417498 2.143793 9.809655 5.321457 42 H 1.080347 6.925090 4.875326 8.200782 3.149627 43 H 7.618108 1.079845 9.810927 2.943215 8.516109 44 H 3.134324 8.550967 5.900645 8.600376 1.080344 45 H 9.173206 2.746518 11.342644 2.161853 9.651697 46 H 7.210111 4.023731 8.801608 2.145956 6.906241 47 H 10.885150 5.077513 13.182007 3.404453 10.989027 48 H 9.312436 5.884862 11.087671 3.404658 8.695726 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805045 6.145932 8.074118 7.524360 8.389760 33 H 5.744758 4.810730 6.817081 6.048033 6.948040 34 H 7.008055 6.345534 8.214043 7.654733 8.499849 35 H 6.208009 4.753250 7.158070 5.933551 7.041437 36 H 7.668584 6.415678 8.736026 7.653710 8.731077 37 H 6.494395 5.650585 7.607806 6.897211 7.785076 38 H 6.940079 5.166856 7.779489 6.241410 7.477357 39 H 8.778624 6.965430 9.658682 8.037774 9.330826 40 H 11.148112 10.201864 12.377765 11.529012 12.553623 41 H 11.191358 9.445579 12.119486 10.520476 11.815848 42 H 9.257237 8.434536 10.368288 9.638432 10.542367 43 H 2.931363 4.299554 4.260163 5.300617 5.284875 44 H 9.805610 8.155491 10.514848 8.989015 10.142717 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261792 3.316119 0.000000 34 H 9.863806 2.595875 1.778730 0.000000 35 H 8.290706 3.058536 4.274448 4.726640 0.000000 36 H 10.018343 2.494292 4.741465 4.533665 1.776111 37 H 9.103959 2.475914 4.896143 4.856741 1.774527 38 H 8.643487 4.034869 2.566635 3.477954 3.475487 39 H 10.481063 4.297693 4.508461 4.620037 3.511449 40 H 13.912681 4.513627 6.141317 4.679869 6.473322 41 H 12.961097 5.788893 6.573282 6.162809 5.545004 42 H 11.821794 4.754462 3.634869 2.541874 6.739233 43 H 6.625174 5.158062 4.668441 5.281221 5.936031 44 H 11.126471 6.907397 4.773583 5.187333 7.119394 45 H 4.584070 6.830940 6.002449 7.062429 6.641851 46 H 4.598855 5.583470 4.264817 5.810389 3.948671 47 H 2.674809 8.949361 7.732890 9.072850 8.159126 48 H 2.675666 8.055524 6.498087 8.157965 6.177736 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975374 4.812363 0.000000 39 H 3.135372 4.678232 2.401712 0.000000 40 H 4.986867 6.192071 6.023751 4.948128 0.000000 41 H 4.510866 6.278315 4.741087 2.495395 4.297308 42 H 6.247460 7.042227 4.523970 5.261172 4.306504 43 H 6.831427 5.626115 6.641804 8.315984 9.351591 44 H 7.182071 8.308154 3.713293 4.573587 6.813179 45 H 7.950688 6.658852 7.493769 9.290992 11.200004 46 H 5.620700 5.092339 4.207795 5.937768 9.433589 47 H 9.705373 8.495276 8.826149 10.719879 13.288440 48 H 7.922188 7.343335 6.295835 8.002683 11.857133 41 42 43 44 45 41 H 0.000000 42 H 6.049577 0.000000 43 H 10.460688 7.595471 0.000000 44 H 5.553254 4.165320 9.357844 0.000000 45 H 11.635335 9.351991 2.297313 10.328841 0.000000 46 H 8.421680 7.814598 4.764755 7.318309 4.294074 47 H 13.172887 11.222040 4.718017 11.487178 2.455936 48 H 10.455780 9.999552 6.316580 8.894874 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833375 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6007351364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5585962408 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 814 242. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000387 -0.000002848 -0.000001846 2 9 0.000000269 -0.000001858 -0.000000400 3 9 -0.000000187 0.000001550 0.000000179 4 8 -0.000000180 0.000001360 0.000000495 5 7 0.000000160 -0.000000769 0.000002582 6 7 0.000000110 -0.000000275 -0.000001295 7 7 -0.000000187 0.000000317 0.000003182 8 7 0.000000286 -0.000000585 0.000004624 9 7 -0.000000253 0.000001702 -0.000000131 10 6 0.000000001 0.000000128 0.000000049 11 6 -0.000000000 -0.000000322 -0.000001491 12 6 0.000000172 -0.000001123 0.000001237 13 6 -0.000000075 0.000000540 0.000000093 14 6 -0.000000159 0.000000946 -0.000002541 15 6 0.000000105 -0.000001020 -0.000001481 16 6 0.000000041 -0.000000506 -0.000000124 17 6 -0.000000243 0.000001870 0.000000383 18 6 0.000000174 -0.000001224 -0.000001388 19 6 0.000000071 -0.000000157 -0.000000078 20 6 -0.000000313 0.000002258 0.000000380 21 6 0.000000229 -0.000001316 0.000003407 22 6 0.000000365 -0.000002624 -0.000001723 23 6 -0.000000248 0.000001230 0.000000091 24 6 0.000000060 -0.000000598 -0.000001149 25 6 -0.000000083 0.000000450 0.000004430 26 6 0.000000137 -0.000001393 -0.000001488 27 6 -0.000000120 0.000000747 -0.000000511 28 6 0.000000110 -0.000000807 -0.000001144 29 6 -0.000000305 0.000001365 -0.000000332 30 6 -0.000000128 0.000000582 -0.000000613 31 6 -0.000000058 0.000001218 -0.000000462 32 1 0.000000143 -0.000001143 -0.000001824 33 1 0.000000204 -0.000001205 0.000001309 34 1 0.000000315 -0.000002118 0.000000841 35 1 -0.000000273 0.000001782 -0.000002229 36 1 -0.000000223 0.000001417 -0.000002542 37 1 -0.000000117 0.000000579 -0.000003638 38 1 -0.000000225 0.000001442 0.000001525 39 1 -0.000000389 0.000002686 0.000000529 40 1 0.000000130 -0.000001002 -0.000000319 41 1 -0.000000477 0.000003352 0.000000589 42 1 0.000000420 -0.000002348 0.000002964 43 1 0.000000489 -0.000003529 -0.000001804 44 1 -0.000000152 0.000001272 0.000005270 45 1 0.000000339 -0.000002444 -0.000001979 46 1 -0.000000190 0.000001365 -0.000000281 47 1 0.000000207 -0.000001390 -0.000001505 48 1 -0.000000339 0.000002447 0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005270 RMS 0.000001447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000091 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -2.27D-11 DEPred=-1.83D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.93353677D-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: 0.60496 0.39504 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 -0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 -0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 -0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 -0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 -0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 0.00000 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1.89261 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11377 -0.00000 -0.00000 0.00000 0.00000 2.11377 A38 2.18366 0.00000 0.00000 -0.00000 -0.00000 2.18366 A39 2.08228 0.00000 -0.00000 -0.00000 -0.00000 2.08228 A40 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 A41 2.15878 -0.00000 -0.00000 0.00000 0.00000 2.15878 A42 2.13251 0.00000 0.00000 0.00000 0.00000 2.13251 A43 2.05890 -0.00000 0.00000 0.00000 0.00000 2.05890 A44 2.09175 -0.00000 -0.00000 -0.00000 -0.00000 2.09175 A45 2.00355 0.00000 0.00000 0.00000 0.00000 2.00355 A46 2.07296 0.00000 0.00000 0.00000 0.00000 2.07296 A47 2.20659 -0.00000 -0.00000 -0.00000 -0.00000 2.20659 A48 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 A49 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A50 2.12443 -0.00000 -0.00000 -0.00000 -0.00000 2.12443 A51 2.06676 -0.00000 -0.00000 0.00000 0.00000 2.06676 A52 2.12037 -0.00000 -0.00000 -0.00000 -0.00000 2.12037 A53 2.09606 0.00000 0.00000 0.00000 0.00000 2.09606 A54 1.92810 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13696 D81 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00060 D82 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D83 3.13442 -0.00000 -0.00000 -0.00000 -0.00000 3.13442 D84 -0.00711 -0.00000 -0.00000 0.00000 0.00000 -0.00711 D85 0.00341 -0.00000 -0.00000 -0.00000 -0.00000 0.00341 D86 -3.12311 0.00000 0.00000 0.00000 0.00000 -3.12311 D87 3.13051 -0.00000 -0.00000 -0.00000 -0.00000 3.13050 D88 0.00399 -0.00000 -0.00000 -0.00000 -0.00000 0.00399 D89 -2.92816 -0.00000 -0.00000 0.00002 0.00001 -2.92814 D90 0.21513 -0.00000 -0.00000 0.00002 0.00001 0.21515 D91 0.22845 -0.00000 -0.00000 0.00002 0.00002 0.22847 D92 -2.91145 0.00000 -0.00000 0.00002 0.00002 -2.91143 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 D95 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D96 3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D97 3.13973 -0.00000 -0.00000 0.00000 0.00000 3.13973 D98 -0.00241 -0.00000 -0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00193 -0.00000 -0.00000 -0.00000 -0.00000 -0.00193 D100 3.13912 -0.00000 -0.00000 -0.00000 -0.00000 3.13912 D101 -3.13027 0.00000 0.00000 0.00000 0.00000 -3.13027 D102 0.02489 0.00000 -0.00000 0.00000 0.00000 0.02489 D103 0.00963 0.00000 0.00000 0.00000 0.00000 0.00963 D104 -3.11839 -0.00000 -0.00000 0.00000 0.00000 -3.11839 D105 3.13232 -0.00000 -0.00000 -0.00000 -0.00000 3.13232 D106 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D107 -0.00762 -0.00000 -0.00000 -0.00000 -0.00000 -0.00762 D108 3.13607 0.00000 -0.00000 -0.00000 -0.00000 3.13607 D109 -0.00514 -0.00000 -0.00000 -0.00000 -0.00000 -0.00514 D110 -3.13997 -0.00000 -0.00000 -0.00000 -0.00000 -3.13997 D111 3.12309 0.00000 0.00000 -0.00000 -0.00000 3.12309 D112 -0.01174 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D113 0.00116 -0.00000 -0.00000 0.00000 -0.00000 0.00116 D114 -3.13860 0.00000 -0.00000 0.00000 -0.00000 -3.13860 D115 3.14063 -0.00000 -0.00000 0.00000 0.00000 3.14063 D116 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 -0.00000 -0.00000 0.00000 0.00000 -3.14010 D119 3.13338 0.00000 0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.403767D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758883 -1.708876 2.595364 2 9 0 -3.549898 -0.981845 1.771367 3 9 0 -6.992976 -0.952895 -1.393270 4 8 0 -0.814895 0.231199 -1.270370 5 7 0 -2.111726 2.017694 0.699435 6 7 0 1.553706 -1.055948 0.250850 7 7 0 -1.844007 2.724644 -0.423024 8 7 0 -3.651473 3.571093 0.626999 9 7 0 8.626133 1.001720 -1.667480 10 6 0 -1.512630 -0.224612 -0.138029 11 6 0 -0.879756 -1.584674 0.284822 12 6 0 -1.359972 0.815572 0.999487 13 6 0 -2.998398 -0.432615 -0.467550 14 6 0 -0.817422 -2.562689 -0.892877 15 6 0 0.487348 -1.413738 0.896255 16 6 0 -3.943221 -0.796301 0.490265 17 6 0 -3.470652 -0.255256 -1.767950 18 6 0 2.655984 -0.987365 1.076715 19 6 0 -5.286857 -0.977069 0.213085 20 6 0 -4.810287 -0.426563 -2.099270 21 6 0 -3.195486 2.528519 1.301674 22 6 0 2.413456 -1.305269 2.384417 23 6 0 -5.696580 -0.784502 -1.096943 24 6 0 3.950457 -0.574594 0.500785 25 6 0 -2.794235 3.643724 -0.420076 26 6 0 5.148903 -0.723967 1.209468 27 6 0 3.985168 -0.018187 -0.783524 28 6 0 6.353260 -0.318262 0.657511 29 6 0 5.184386 0.388993 -1.346561 30 6 0 6.374173 0.241655 -0.625171 31 6 0 7.619623 0.661813 -1.202078 32 1 0 -1.533294 -2.001973 1.055949 33 1 0 -0.304787 1.077923 1.097323 34 1 0 -1.724096 0.427694 1.949756 35 1 0 -0.155895 -2.177024 -1.669261 36 1 0 -1.812400 -2.713204 -1.318444 37 1 0 -0.436370 -3.529171 -0.554819 38 1 0 -1.006742 1.179332 -1.369376 39 1 0 -2.756414 0.018031 -2.534814 40 1 0 -5.984388 -1.255932 0.992390 41 1 0 -5.164700 -0.286484 -3.113111 42 1 0 -3.603689 2.118379 2.213981 43 1 0 3.097931 -1.312029 3.219589 44 1 0 -2.863481 4.390505 -1.197679 45 1 0 5.150327 -1.171937 2.196986 46 1 0 3.058055 0.092306 -1.333333 47 1 0 7.277072 -0.438566 1.211722 48 1 0 5.203457 0.821568 -2.340415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446699 0.000000 3 F 8.750544 4.676596 0.000000 4 O 4.602670 4.266601 6.291730 0.000000 5 N 5.071712 3.494941 6.085262 2.958626 0.000000 6 N 2.560236 5.325809 8.703995 3.095340 4.804571 7 N 5.961694 4.632869 6.401371 2.827425 1.353280 8 N 7.155681 4.695651 5.976085 4.775047 2.188405 9 N 9.349481 12.806870 15.743325 9.480739 11.042469 10 C 3.851525 2.893035 5.669234 1.405986 2.467428 11 C 2.835343 3.114944 6.370761 2.391700 3.829714 12 C 3.661858 2.936372 6.370518 2.406419 1.449229 13 C 5.012728 2.370349 4.133316 2.419268 2.855180 14 C 3.921934 4.130821 6.401507 2.819276 5.019023 15 C 1.745798 4.153517 7.836424 3.015944 4.309136 16 C 5.232019 1.352905 3.587928 3.733902 3.364030 17 C 6.248238 3.613997 3.610243 2.745409 3.619526 18 C 2.534929 6.244641 9.960142 4.363566 5.648343 19 C 6.539248 2.333515 2.343459 4.864051 4.391651 20 C 7.395915 4.108375 2.353634 4.133144 4.592317 21 C 5.938534 3.559336 5.814112 4.190501 1.340958 22 C 1.716103 6.003501 10.142783 5.112774 5.861614 23 C 7.494038 3.588090 1.340450 4.989246 4.891877 24 C 3.982462 7.618107 11.112573 5.147317 6.596172 25 C 7.097032 5.173909 6.301225 4.035606 2.088803 26 C 4.707763 8.720744 12.419818 6.529076 7.777762 27 C 4.968323 8.014569 11.034723 4.831129 6.596673 28 C 6.081623 9.987670 13.517784 7.443190 8.781483 29 C 6.286884 9.374881 12.251163 6.001840 7.750614 30 C 6.760762 10.282389 13.442381 7.217970 8.770370 31 C 8.192099 11.674809 14.702785 8.445779 10.007663 32 H 2.776649 2.370480 6.075143 3.303774 4.076691 33 H 3.337929 3.902272 7.420185 2.565760 2.075214 34 H 3.338701 2.313476 6.390848 3.351786 2.059529 35 H 4.386685 4.978517 6.951283 2.528425 5.199198 36 H 4.789370 3.945052 5.471988 3.109154 5.151974 37 H 3.829590 4.646941 7.094313 3.846515 5.928548 38 H 5.213285 4.582859 6.354680 0.972400 2.490748 39 H 6.454320 4.491387 4.493804 2.326748 3.856766 40 H 6.945962 2.570734 2.607768 5.835693 5.079367 41 H 8.348576 5.191265 2.597027 4.752314 5.400499 42 H 5.815958 3.132122 5.825139 4.845568 2.128366 43 H 2.453220 6.811754 11.101074 6.152357 6.676732 44 H 8.044324 6.176451 6.755954 4.637004 3.129602 45 H 4.442048 8.712704 12.664823 7.040968 8.071792 46 H 4.895417 7.379566 10.105407 3.875951 5.879277 47 H 6.783432 10.855028 14.514985 8.490541 9.718291 48 H 7.107694 9.837697 12.361181 6.141180 8.011449 6 7 8 9 10 6 N 0.000000 7 N 5.127517 0.000000 8 N 6.974588 2.255207 0.000000 9 N 7.611387 10.683678 12.751703 0.000000 10 C 3.200744 2.981467 4.423493 10.326550 0.000000 11 C 2.490471 4.472253 5.863568 10.043050 1.558557 12 C 3.542960 2.429482 3.603141 10.337778 1.548945 13 C 4.650408 3.361976 4.201692 11.773991 1.536019 14 C 3.033255 5.406526 6.925687 10.123525 2.553373 15 C 1.296797 4.929697 6.484665 8.868314 2.546306 16 C 5.508262 4.199744 4.379263 12.879340 2.574754 17 C 5.473649 3.651657 4.517679 12.162330 2.547829 18 C 1.379048 6.023134 7.795242 6.865111 4.408484 19 C 6.841122 5.095147 4.850936 14.178273 3.864487 20 C 6.813193 4.640983 4.975605 13.519017 3.842108 21 C 6.042140 2.199896 1.322903 12.284041 3.533338 22 C 2.313750 6.499840 7.978144 7.767717 4.790063 23 C 7.379491 5.254578 5.111326 14.444937 4.328791 24 C 2.457353 6.731582 8.659791 5.389628 5.511432 25 C 6.437519 1.321988 1.355175 11.788172 4.084861 26 C 3.735586 7.966100 9.809864 4.831765 6.814773 27 C 2.838817 6.452314 8.555161 4.833234 5.539409 28 C 4.872912 8.810336 10.734184 3.509115 7.906572 29 C 4.221541 7.463678 9.596515 3.510562 6.832795 30 C 5.068342 8.587467 10.637982 2.595271 7.915578 31 C 6.469702 9.717123 11.783337 1.159827 9.236665 32 H 3.327570 4.962339 5.977436 10.938611 2.141267 33 H 2.953628 2.718886 4.199691 9.349399 2.163695 34 H 3.978877 3.304609 3.917324 10.979123 2.197513 35 H 2.804706 5.331902 7.108637 9.339616 2.827952 36 H 4.066922 5.511168 6.830763 11.085372 2.770620 37 H 3.275109 6.411631 7.883357 10.192936 3.500308 38 H 3.765302 1.996143 4.086641 9.639123 1.934734 39 H 5.243138 3.552168 4.839674 11.457848 2.711172 40 H 7.577120 5.915331 5.373656 15.021293 4.726319 41 H 7.552833 5.227854 5.582040 13.926104 4.710897 42 H 6.366236 3.227667 2.152016 12.879489 3.923530 43 H 3.356132 7.347524 8.724726 7.732911 5.806319 44 H 7.160560 2.101074 2.149842 11.988152 4.924120 45 H 4.091037 8.424281 10.120913 5.633837 7.123533 46 H 2.468033 5.638091 7.807856 5.651742 4.735013 47 H 5.836210 9.791444 11.655572 3.490586 8.895306 48 H 4.853906 7.547505 9.735256 3.492851 7.144986 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526252 2.528756 0.000000 14 C 1.532114 3.909994 3.078112 0.000000 15 C 1.507330 2.897079 3.869495 2.494696 0.000000 16 C 3.169946 3.087170 1.393689 3.847574 4.491770 17 C 3.562859 3.641476 1.394819 3.623482 4.909769 18 C 3.672237 4.402777 5.887659 4.292492 2.217508 19 C 4.449367 4.387758 2.448824 4.869619 5.830853 20 C 4.740695 4.801028 2.438337 4.686297 6.165437 21 C 4.828555 2.528758 3.455041 6.032548 5.410085 22 C 3.915560 4.544750 6.179272 4.770780 2.436449 23 C 5.074578 5.075572 2.792875 5.197093 6.527614 24 C 4.939419 5.511979 7.017436 5.350467 3.585203 25 C 5.612331 3.474294 4.081724 6.530765 6.170854 26 C 6.159588 6.691766 8.323208 6.587701 4.722710 27 C 5.221372 5.696033 7.002983 5.436113 4.123586 28 C 7.352498 7.803619 9.419785 7.672017 5.972101 29 C 6.582598 6.965237 8.270771 6.703728 5.508378 30 C 7.535453 7.923755 9.398116 7.723669 6.301569 31 C 8.916110 9.246818 10.699517 9.037519 7.718825 32 H 1.093567 2.823435 2.632577 2.150535 2.110573 33 H 2.842564 1.091703 3.462093 4.180640 2.622267 34 H 2.744911 1.089057 2.864846 4.224335 3.064510 35 H 2.166401 4.186604 3.544982 1.090471 2.752860 36 H 2.171144 4.246146 2.707711 1.092585 3.447078 37 H 2.163945 4.705921 4.019983 1.092507 2.726523 38 H 3.223697 2.422521 2.716313 3.776984 3.753585 39 H 3.747113 3.882964 2.129605 3.621568 4.933983 40 H 5.163913 5.067189 3.424239 5.653263 6.474374 41 H 5.620675 5.709986 3.422457 5.386034 7.020780 42 H 4.985386 2.864711 3.750274 6.271224 5.563168 43 H 4.950675 5.415573 7.178690 5.814338 3.496194 44 H 6.468055 4.457379 4.879936 7.254389 7.021528 45 H 6.339450 6.911454 8.605119 6.862615 4.847035 46 H 4.575701 5.048180 6.140500 4.718296 3.721258 47 H 8.288942 8.730202 10.411785 8.629141 6.866647 48 H 7.048926 7.364345 8.505941 7.056880 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627966 6.794392 0.000000 19 C 1.383786 2.782824 7.989661 0.000000 20 C 2.755757 1.390590 8.133054 2.424285 0.000000 21 C 3.503130 4.153036 6.830208 4.224690 4.786074 22 C 6.652384 7.277871 1.367467 8.007323 8.547399 23 C 2.365087 2.384347 8.633149 1.386048 1.385025 24 C 7.896798 7.766723 1.475716 9.250553 9.139630 25 C 4.675758 4.180473 7.307001 5.288269 4.842664 26 C 9.120812 9.131344 2.510309 10.486273 10.498651 27 C 8.067673 7.524263 2.483249 9.374600 8.902695 28 C 10.308929 10.119094 3.780646 11.667213 11.499406 29 C 9.385738 8.689206 3.762904 10.674528 10.056102 30 C 10.429294 9.923379 4.269876 11.754471 11.300957 31 C 11.776650 11.142505 5.705296 13.086857 12.509683 32 H 2.753433 3.844318 4.310442 3.981216 4.814146 33 H 4.137565 4.473237 3.609987 5.461309 5.725488 34 H 2.924516 4.163918 4.685050 4.205074 5.162261 35 H 4.573160 3.832825 4.106377 5.595524 4.991231 36 H 3.389151 2.998893 5.355536 4.175116 3.850421 37 H 4.567142 4.625696 4.322654 5.534448 5.580560 38 H 3.998037 2.878846 4.908512 5.047141 4.192684 39 H 3.350037 1.083006 6.583921 3.865787 2.146102 40 H 2.151686 3.865191 8.644956 1.082420 3.409506 41 H 3.838781 2.163384 8.899942 3.399324 1.083099 42 H 3.403210 4.637631 7.079727 4.051967 5.151383 43 H 7.569214 8.314962 2.211930 8.913805 9.571531 44 H 5.560391 4.719847 8.034852 6.055894 5.273240 45 H 9.259948 9.533221 2.740588 10.625848 10.873235 46 H 7.289238 6.552381 2.671270 8.554094 7.922543 47 H 11.249154 11.154623 4.655520 12.615053 12.532640 48 H 9.710406 8.759420 4.630188 10.945417 10.094110 21 22 23 24 25 21 C 0.000000 22 C 6.879716 0.000000 23 C 4.794262 8.841027 0.000000 24 C 7.831681 2.538568 9.780702 0.000000 25 C 2.090241 7.712183 5.337691 8.008312 0.000000 26 C 8.956338 3.033330 11.088179 1.400292 9.210081 27 C 7.899085 3.763337 9.717083 1.400087 7.713753 28 C 9.984872 4.413439 12.185817 2.421515 10.026724 29 C 9.045052 4.946592 10.946910 2.421522 8.666605 30 C 10.026009 5.209402 12.123476 2.794358 9.781403 31 C 11.256995 6.620916 13.394930 4.229802 10.860560 32 H 4.832041 4.222210 4.842534 5.693606 5.970136 33 H 3.240699 3.837325 6.111863 4.603669 3.883708 34 H 2.645461 4.506820 5.150963 5.941771 4.135717 35 H 6.340954 4.877891 5.741590 4.913146 6.511714 36 H 6.021097 5.792350 4.342328 6.410442 6.494737 37 H 6.910491 4.659008 5.957929 5.393337 7.551696 38 H 3.707481 5.653491 5.091704 5.581001 3.188971 39 H 4.605863 7.257928 3.369882 7.385674 4.197523 40 H 4.711231 8.512577 2.161110 9.970308 6.014879 41 H 5.593958 9.417493 2.143793 9.809655 5.321473 42 H 1.080347 6.925060 4.875360 8.200748 3.149627 43 H 7.618090 1.079845 9.810920 2.943214 8.516118 44 H 3.134324 8.550983 5.900618 8.600391 1.080344 45 H 9.173198 2.746520 11.342640 2.161853 9.651719 46 H 7.210074 4.023728 8.801608 2.145956 6.906222 47 H 10.885134 5.077514 13.182005 3.404453 10.989044 48 H 9.312397 5.884860 11.087673 3.404658 8.695709 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805045 6.145933 8.074118 7.524361 8.389760 33 H 5.744747 4.810691 6.817064 6.047992 6.948010 34 H 7.008029 6.345496 8.214014 7.654693 8.499813 35 H 6.208006 4.753263 7.158070 5.933564 7.041443 36 H 7.668582 6.415688 8.736026 7.653721 8.731083 37 H 6.494394 5.650603 7.607809 6.897229 7.785087 38 H 6.940097 5.166859 7.779504 6.241412 7.477365 39 H 8.778625 6.965433 9.658685 8.037778 9.330829 40 H 11.148107 10.201859 12.377760 11.529007 12.553618 41 H 11.191358 9.445582 12.119488 10.520482 11.815852 42 H 9.257206 8.434495 10.368253 9.638387 10.542325 43 H 2.931364 4.299551 4.260163 5.300613 5.284873 44 H 9.805635 8.155493 10.514872 8.989017 10.142730 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261759 3.316128 0.000000 34 H 9.863769 2.595877 1.778730 0.000000 35 H 8.290713 3.058536 4.274440 4.726636 0.000000 36 H 10.018350 2.494292 4.741463 4.533670 1.776111 37 H 9.103972 2.475914 4.896142 4.856738 1.774528 38 H 8.643493 4.034868 2.566637 3.477958 3.475485 39 H 10.481068 4.297676 4.508466 4.620051 3.511431 40 H 13.912676 4.513630 6.141316 4.679876 6.473340 41 H 12.961104 5.788875 6.573288 6.162826 5.544995 42 H 11.821750 4.754459 3.634864 2.541870 6.739239 43 H 6.625171 5.158062 4.668445 5.281198 5.936030 44 H 11.126483 6.907388 4.773588 5.187333 7.119399 45 H 4.584070 6.830939 6.002450 7.062410 6.641842 46 H 4.598855 5.583472 4.264766 5.810346 3.948693 47 H 2.674809 8.949361 7.732879 9.072824 8.159123 48 H 2.675666 8.055526 6.498039 8.157922 6.177755 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975364 4.812362 0.000000 39 H 3.135341 4.678207 2.401712 0.000000 40 H 4.986891 6.192090 6.023738 4.948128 0.000000 41 H 4.510844 6.278294 4.741080 2.495395 4.297308 42 H 6.247475 7.042229 4.523980 5.261216 4.306506 43 H 6.831427 5.626114 6.641823 8.315983 9.351582 44 H 7.182063 8.308153 3.713299 4.573611 6.813129 45 H 7.950681 6.658842 7.493791 9.290991 11.200000 46 H 5.620715 5.092365 4.207790 5.937771 9.433584 47 H 9.705371 8.495275 8.826167 10.719881 13.288436 48 H 7.922203 7.343360 6.295830 8.002688 11.857128 41 42 43 44 45 41 H 0.000000 42 H 6.049630 0.000000 43 H 10.460683 7.595437 0.000000 44 H 5.553261 4.165320 9.357862 0.000000 45 H 11.635332 9.351967 2.297319 10.328874 0.000000 46 H 8.421685 7.814553 4.764751 7.318299 4.294074 47 H 13.172888 11.222008 4.718018 11.487208 2.455937 48 H 10.455789 9.999504 6.316576 8.894866 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833378 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6014009214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5592620007 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3470 3240. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000357 -0.000002866 -0.000001981 2 9 0.000000252 -0.000001966 -0.000000397 3 9 -0.000000413 0.000001547 0.000000099 4 8 -0.000000232 0.000001393 0.000000403 5 7 -0.000000203 -0.000000607 0.000002544 6 7 -0.000000221 -0.000000445 -0.000001137 7 7 0.000000108 0.000000397 0.000003444 8 7 -0.000000096 -0.000000750 0.000004356 9 7 -0.000000307 0.000001635 -0.000000206 10 6 -0.000000051 0.000000141 0.000000292 11 6 0.000000140 -0.000000275 -0.000001417 12 6 0.000000154 -0.000001023 0.000000951 13 6 -0.000000170 0.000000442 0.000000106 14 6 -0.000000174 0.000000937 -0.000002555 15 6 0.000000216 -0.000000889 -0.000001556 16 6 0.000000291 -0.000000496 -0.000000193 17 6 -0.000000314 0.000002015 0.000000346 18 6 0.000000181 -0.000001141 -0.000001351 19 6 -0.000000229 -0.000000253 -0.000000337 20 6 -0.000000365 0.000002303 0.000000388 21 6 0.000000554 -0.000001638 0.000003339 22 6 0.000000390 -0.000002614 -0.000001604 23 6 0.000000158 0.000001190 0.000000357 24 6 0.000000120 -0.000000685 -0.000001158 25 6 0.000000224 0.000000499 0.000004622 26 6 0.000000311 -0.000001235 -0.000001516 27 6 -0.000000099 0.000000781 -0.000000654 28 6 -0.000000024 -0.000000720 -0.000001461 29 6 0.000000079 0.000001281 -0.000000124 30 6 0.000000018 0.000000608 -0.000000728 31 6 -0.000000359 0.000001168 -0.000000216 32 1 0.000000207 -0.000001231 -0.000001784 33 1 0.000000167 -0.000001204 0.000001324 34 1 0.000000293 -0.000002084 0.000000780 35 1 -0.000000303 0.000001753 -0.000002191 36 1 -0.000000250 0.000001401 -0.000002565 37 1 -0.000000115 0.000000563 -0.000003663 38 1 -0.000000112 0.000001513 0.000001544 39 1 -0.000000384 0.000002814 0.000000606 40 1 0.000000206 -0.000001081 -0.000000306 41 1 -0.000000500 0.000003428 0.000000620 42 1 0.000000249 -0.000002345 0.000002955 43 1 0.000000530 -0.000003535 -0.000001784 44 1 -0.000000147 0.000001343 0.000005287 45 1 0.000000319 -0.000002433 -0.000001873 46 1 -0.000000223 0.000001357 -0.000000300 47 1 0.000000145 -0.000001387 -0.000001481 48 1 -0.000000377 0.000002395 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005287 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000115 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 3.41D-11 DEPred=-3.40D-11 R=-1.00D+00 Trust test=-1.00D+00 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-3.57040023D-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: 0.10659 0.89341 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 0.00000 -0.00000 0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 -0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 -0.00000 0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 -0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 -0.00000 0.00000 0.00000 2.06654 R22 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 0.00000 -0.00000 0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 0.00000 -0.00000 2.04658 R32 2.58414 0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 -0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 -0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 -0.00000 0.00000 2.04061 R40 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 0.00000 0.00000 -0.00000 0.00000 2.64578 R42 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 0.00000 0.00000 -0.00000 0.00000 2.04917 R45 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 -0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 -0.00000 0.00000 0.00000 2.64509 R48 2.04846 -0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 -0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 0.00000 0.00000 -0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 -0.00000 -0.00000 0.00000 0.00000 2.09721 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 -0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 0.00000 -0.00000 0.00000 -0.00000 1.87538 A10 1.90163 0.00000 0.00000 -0.00000 0.00000 1.90163 A11 1.92960 0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 0.00000 -0.00000 0.00000 1.92490 A13 1.91008 0.00000 0.00000 -0.00000 0.00000 1.91008 A14 1.92177 -0.00000 -0.00000 0.00000 -0.00000 1.92177 A15 1.94445 0.00000 -0.00000 0.00000 -0.00000 1.94445 A16 1.95992 -0.00000 -0.00000 0.00000 0.00000 1.95992 A17 1.85630 -0.00000 0.00000 -0.00000 0.00000 1.85630 A18 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 -0.00000 -0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 0.00000 -0.00000 -0.00000 -0.00000 1.87471 A21 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 -0.00000 0.00000 0.00000 1.89715 A23 1.87827 0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 0.00000 0.00000 -0.00000 0.00000 1.89912 A25 1.94837 -0.00000 -0.00000 0.00000 -0.00000 1.94837 A26 1.90769 0.00000 -0.00000 0.00000 0.00000 1.90769 A27 2.14558 -0.00000 -0.00000 0.00000 -0.00000 2.14558 A28 2.10632 0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 0.00000 0.00000 0.00000 0.00000 2.03128 A30 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 0.00000 -0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 -0.00000 -0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 -0.00000 0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 -0.00000 0.00000 0.00000 1.89261 A36 1.98573 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D115 3.14063 0.00000 -0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 0.00000 -0.00000 -0.00000 -0.00000 0.00088 D117 -0.00146 0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 -0.00000 0.00000 0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 -0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.021120D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758876 -1.708891 2.595351 2 9 0 -3.549896 -0.981850 1.771364 3 9 0 -6.992984 -0.952884 -1.393262 4 8 0 -0.814900 0.231199 -1.270379 5 7 0 -2.111724 2.017687 0.699438 6 7 0 1.553706 -1.055954 0.250842 7 7 0 -1.844018 2.724634 -0.423026 8 7 0 -3.651444 3.571113 0.627041 9 7 0 8.626134 1.001730 -1.667470 10 6 0 -1.512632 -0.224617 -0.138037 11 6 0 -0.879757 -1.584681 0.284806 12 6 0 -1.359970 0.815562 0.999482 13 6 0 -2.998401 -0.432617 -0.467553 14 6 0 -0.817422 -2.562688 -0.892900 15 6 0 0.487346 -1.413747 0.896242 16 6 0 -3.943222 -0.796302 0.490264 17 6 0 -3.470659 -0.255255 -1.767952 18 6 0 2.655981 -0.987370 1.076711 19 6 0 -5.286859 -0.977066 0.213087 20 6 0 -4.810295 -0.426558 -2.099268 21 6 0 -3.195459 2.528531 1.301704 22 6 0 2.413450 -1.305280 2.384410 23 6 0 -5.696586 -0.784496 -1.096939 24 6 0 3.950455 -0.574596 0.500784 25 6 0 -2.794229 3.643731 -0.420054 26 6 0 5.148893 -0.723908 1.209495 27 6 0 3.985176 -0.018246 -0.783549 28 6 0 6.353250 -0.318201 0.657541 29 6 0 5.184396 0.388936 -1.346583 30 6 0 6.374174 0.241658 -0.625166 31 6 0 7.619624 0.661820 -1.202069 32 1 0 -1.533294 -2.001986 1.055930 33 1 0 -0.304785 1.077913 1.097317 34 1 0 -1.724093 0.427680 1.949749 35 1 0 -0.155894 -2.177018 -1.669280 36 1 0 -1.812399 -2.713200 -1.318469 37 1 0 -0.436370 -3.529172 -0.554848 38 1 0 -1.006748 1.179332 -1.369381 39 1 0 -2.756423 0.018031 -2.534817 40 1 0 -5.984389 -1.255928 0.992395 41 1 0 -5.164711 -0.286476 -3.113107 42 1 0 -3.603650 2.118398 2.214020 43 1 0 3.097921 -1.312044 3.219586 44 1 0 -2.863481 4.390514 -1.197655 45 1 0 5.150310 -1.171830 2.197036 46 1 0 3.058071 0.092201 -1.333380 47 1 0 7.277054 -0.438457 1.211775 48 1 0 5.203475 0.821466 -2.340457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446691 0.000000 3 F 8.750538 4.676596 0.000000 4 O 4.602672 4.266602 6.291730 0.000000 5 N 5.071708 3.494937 6.085259 2.958627 0.000000 6 N 2.560235 5.325808 8.704000 3.095347 4.804569 7 N 5.961694 4.632860 6.401355 2.827421 1.353280 8 N 7.155670 4.695664 5.976124 4.775062 2.188404 9 N 9.349484 12.806868 15.743333 9.480745 11.042464 10 C 3.851523 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114948 6.370763 2.391700 3.829715 12 C 3.661853 2.936370 6.370516 2.406419 1.449229 13 C 5.012723 2.370349 4.133316 2.419268 2.855180 14 C 3.921936 4.130831 6.401515 2.819273 5.019023 15 C 1.745798 4.153516 7.836425 3.015948 4.309135 16 C 5.232011 1.352905 3.587929 3.733901 3.364026 17 C 6.248235 3.613997 3.610243 2.745408 3.619527 18 C 2.534929 6.244636 9.960144 4.363572 5.648337 19 C 6.539241 2.333515 2.343459 4.864051 4.391647 20 C 7.395911 4.108375 2.353634 4.133144 4.592316 21 C 5.938521 3.559351 5.814145 4.190514 1.340958 22 C 1.716104 6.003492 10.142780 5.112778 5.861607 23 C 7.494031 3.588090 1.340451 4.989246 4.891874 24 C 3.982463 7.618103 11.112577 5.147323 6.596166 25 C 7.097027 5.173910 6.301234 4.035614 2.088803 26 C 4.707763 8.720731 12.419820 6.529076 7.777729 27 C 4.968326 8.014576 11.034732 4.831145 6.596702 28 C 6.081623 9.987659 13.517787 7.443191 8.781453 29 C 6.286887 9.374887 12.251173 6.001854 7.750639 30 C 6.760764 10.282387 13.442388 7.217978 8.770366 31 C 8.192101 11.674807 14.702793 8.445786 10.007659 32 H 2.776647 2.370486 6.075144 3.303774 4.076695 33 H 3.337927 3.902270 7.420184 2.565761 2.075214 34 H 3.338694 2.313472 6.390844 3.351786 2.059528 35 H 4.386687 4.978525 6.951294 2.528422 5.199197 36 H 4.789371 3.945064 5.471998 3.109148 5.151974 37 H 3.829594 4.646951 7.094321 3.846513 5.928549 38 H 5.213287 4.582858 6.354678 0.972401 2.490748 39 H 6.454318 4.491387 4.493804 2.326747 3.856769 40 H 6.945953 2.570733 2.607769 5.835692 5.079361 41 H 8.348572 5.191265 2.597027 4.752314 5.400500 42 H 5.815943 3.132151 5.825190 4.845584 2.128367 43 H 2.453220 6.811743 11.101068 6.152362 6.676725 44 H 8.044321 6.176450 6.755957 4.637011 3.129602 45 H 4.442047 8.712685 12.664824 7.040965 8.071739 46 H 4.895422 7.379583 10.105419 3.875977 5.879339 47 H 6.783431 10.855011 14.514987 8.490540 9.718245 48 H 7.107697 9.837709 12.361193 6.141198 8.011494 6 7 8 9 10 6 N 0.000000 7 N 5.127520 0.000000 8 N 6.974587 2.255206 0.000000 9 N 7.611387 10.683684 12.751683 0.000000 10 C 3.200746 2.981462 4.423509 10.326551 0.000000 11 C 2.490471 4.472250 5.863582 10.043050 1.558557 12 C 3.542956 2.429483 3.603141 10.337773 1.548944 13 C 4.650411 3.361966 4.201720 11.773995 1.536020 14 C 3.033256 5.406519 6.925707 10.123526 2.553372 15 C 1.296796 4.929698 6.484666 8.868315 2.546306 16 C 5.508263 4.199731 4.379287 12.879342 2.574754 17 C 5.473654 3.651646 4.517717 12.162339 2.547828 18 C 1.379048 6.023136 7.795228 6.865113 4.408485 19 C 6.841125 5.095133 4.850966 14.178276 3.864487 20 C 6.813198 4.640969 4.975648 13.519026 3.842107 21 C 6.042136 2.199896 1.322903 12.284021 3.533353 22 C 2.313749 6.499841 7.978126 7.767720 4.790061 23 C 7.379495 5.254563 5.111364 14.444944 4.328791 24 C 2.457353 6.731587 8.659775 5.389629 5.511433 25 C 6.437521 1.321988 1.355174 11.788168 4.084868 26 C 3.735590 7.966076 9.809811 4.831766 6.814767 27 C 2.838812 6.452354 8.555187 4.833234 5.539420 28 C 4.872915 8.810316 10.734132 3.509116 7.906567 29 C 4.221538 7.463715 9.596536 3.510561 6.832804 30 C 5.068342 8.587474 10.637965 2.595271 7.915580 31 C 6.469703 9.717130 11.783319 1.159827 9.236667 32 H 3.327569 4.962338 5.977453 10.938610 2.141268 33 H 2.953624 2.718892 4.199683 9.349393 2.163696 34 H 3.978872 3.304609 3.917322 10.979117 2.197512 35 H 2.804708 5.331894 7.108655 9.339617 2.827952 36 H 4.066924 5.511157 6.830790 11.085372 2.770618 37 H 3.275111 6.411625 7.883376 10.192937 3.500308 38 H 3.765308 1.996138 4.086653 9.639129 1.934735 39 H 5.243143 3.552160 4.839711 11.457859 2.711171 40 H 7.577121 5.915316 5.373681 15.021294 4.726319 41 H 7.552839 5.227841 5.582086 13.926117 4.710897 42 H 6.366231 3.227668 2.152015 12.879461 3.923551 43 H 3.356132 7.347526 8.724703 7.732917 5.806317 44 H 7.160565 2.101074 2.149841 11.988153 4.924126 45 H 4.091046 8.424238 10.120834 5.633837 7.123522 46 H 2.468022 5.638166 7.807923 5.651741 4.735034 47 H 5.836215 9.791408 11.655498 3.490588 8.895297 48 H 4.853900 7.547565 9.735306 3.492850 7.145000 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909993 3.078116 0.000000 15 C 1.507330 2.897077 3.869495 2.494697 0.000000 16 C 3.169949 3.087167 1.393689 3.847583 4.491770 17 C 3.562859 3.641476 1.394819 3.623483 4.909770 18 C 3.672238 4.402771 5.887660 4.292496 2.217508 19 C 4.449370 4.387755 2.448824 4.869628 5.830853 20 C 4.740695 4.801027 2.438337 4.686300 6.165438 21 C 4.828568 2.528759 3.455068 6.032566 5.410084 22 C 3.915560 4.544743 6.179269 4.770783 2.436449 23 C 5.074580 5.075570 2.792874 5.197100 6.527614 24 C 4.939419 5.511973 7.017438 5.350469 3.585204 25 C 5.612337 3.474295 4.081734 6.530773 6.170856 26 C 6.159593 6.691739 8.323205 6.587722 4.722713 27 C 5.221367 5.696053 7.002993 5.436092 4.123583 28 C 7.352502 7.803596 9.419783 7.672035 5.972104 29 C 6.582594 6.965254 8.270781 6.703710 5.508376 30 C 7.535454 7.923751 9.398120 7.723670 6.301570 31 C 8.916111 9.246814 10.699522 9.037520 7.718826 32 H 1.093567 2.823439 2.632577 2.150535 2.110572 33 H 2.842564 1.091703 3.462093 4.180638 2.622265 34 H 2.744911 1.089057 2.864843 4.224335 3.064506 35 H 2.166401 4.186601 3.544987 1.090471 2.752861 36 H 2.171144 4.246146 2.707715 1.092585 3.447079 37 H 2.163945 4.705922 4.019986 1.092507 2.726525 38 H 3.223698 2.422521 2.716312 3.776981 3.753588 39 H 3.747111 3.882964 2.129605 3.621564 4.933984 40 H 5.163916 5.067186 3.424239 5.653274 6.474373 41 H 5.620675 5.709986 3.422457 5.386036 7.020782 42 H 4.985404 2.864714 3.750312 6.271251 5.563168 43 H 4.950675 5.415566 7.178686 5.814341 3.496193 44 H 6.468060 4.457380 4.879942 7.254395 7.021531 45 H 6.339462 6.911412 8.605113 6.862653 4.847042 46 H 4.575691 5.048226 6.140517 4.718252 3.721253 47 H 8.288948 8.730167 10.411780 8.629169 6.866650 48 H 7.048918 7.364376 8.505954 7.056849 6.141194 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627964 6.794395 0.000000 19 C 1.383786 2.782824 7.989660 0.000000 20 C 2.755758 1.390590 8.133058 2.424285 0.000000 21 C 3.503155 4.153069 6.830193 4.224719 4.786111 22 C 6.652378 7.277870 1.367467 8.007317 8.547398 23 C 2.365087 2.384346 8.633151 1.386047 1.385025 24 C 7.896797 7.766728 1.475716 9.250553 9.139635 25 C 4.675763 4.180488 7.306996 5.288274 4.842679 26 C 9.120805 9.131347 2.510309 10.486269 10.498655 27 C 8.067681 7.524274 2.483250 9.374608 8.902705 28 C 10.308923 10.119099 3.780647 11.667210 11.499412 29 C 9.385745 8.689218 3.762905 10.674536 10.056114 30 C 10.429296 9.923387 4.269877 11.754474 11.300966 31 C 11.776651 11.142514 5.705297 13.086861 12.509693 32 H 2.753436 3.844316 4.310441 3.981218 4.814144 33 H 4.137562 4.473238 3.609979 5.461306 5.725488 34 H 2.924511 4.163915 4.685042 4.205069 5.162258 35 H 4.573168 3.832829 4.106381 5.595534 4.991237 36 H 3.389162 2.998892 5.355539 4.175129 3.850423 37 H 4.567150 4.625696 4.322658 5.534458 5.580562 38 H 3.998036 2.878846 4.908517 5.047139 4.192683 39 H 3.350037 1.083006 6.583926 3.865787 2.146103 40 H 2.151686 3.865191 8.644953 1.082420 3.409506 41 H 3.838781 2.163384 8.899947 3.399324 1.083099 42 H 3.403251 4.637673 7.079707 4.052014 5.151431 43 H 7.569206 8.314961 2.211931 8.913797 9.571529 44 H 5.560393 4.719859 8.034851 6.055895 5.273251 45 H 9.259937 9.533223 2.740590 10.625841 10.873238 46 H 7.289254 6.552396 2.671271 8.554108 7.922555 47 H 11.249144 11.154625 4.655520 12.615047 12.532644 48 H 9.710418 8.759434 4.630189 10.945429 10.094123 21 22 23 24 25 21 C 0.000000 22 C 6.879695 0.000000 23 C 4.794295 8.841023 0.000000 24 C 7.831664 2.538569 9.780705 0.000000 25 C 2.090241 7.712175 5.337700 8.008308 0.000000 26 C 8.956287 3.033326 11.088179 1.400292 9.210043 27 C 7.899106 3.763343 9.717092 1.400087 7.713789 28 C 9.984822 4.413437 12.185819 2.421515 10.026689 29 C 9.045069 4.946597 10.946919 2.421522 8.666638 30 C 10.025991 5.209405 12.123482 2.794360 9.781400 31 C 11.256976 6.620919 13.394937 4.229803 10.860556 32 H 4.832058 4.222209 4.842533 5.693605 5.970144 33 H 3.240689 3.837318 6.111861 4.603662 3.883706 34 H 2.645459 4.506811 5.150959 5.941764 4.135716 35 H 6.340969 4.877895 5.741600 4.913149 6.511720 36 H 6.021121 5.792353 4.342336 6.410445 6.494746 37 H 6.910508 4.659014 5.957935 5.393340 7.551703 38 H 3.707491 5.653494 5.091702 5.581007 3.188978 39 H 4.605894 7.257929 3.369882 7.385682 4.197542 40 H 4.711256 8.512569 2.161110 9.970307 6.014881 41 H 5.593995 9.417493 2.143793 9.809663 5.321490 42 H 1.080347 6.925033 4.875410 8.200725 3.149627 43 H 7.618065 1.079845 9.810915 2.943217 8.516109 44 H 3.134324 8.550979 5.900623 8.600391 1.080344 45 H 9.173121 2.746511 11.342639 2.161853 9.651658 46 H 7.210132 4.023736 8.801621 2.145956 6.906298 47 H 10.885065 5.077510 13.182005 3.404454 10.988989 48 H 9.312438 5.884867 11.087686 3.404658 8.695769 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720269 3.721136 2.454036 2.454727 1.435444 32 H 6.805049 6.145928 8.074121 7.524357 8.389760 33 H 5.744714 4.810716 6.817035 6.048011 6.948004 34 H 7.008000 6.345513 8.213989 7.654707 8.499807 35 H 6.208030 4.753239 7.158090 5.933544 7.041445 36 H 7.668603 6.415669 8.736044 7.653704 8.731084 37 H 6.494426 5.650573 7.607835 6.897204 7.785089 38 H 6.940089 5.166885 7.779498 6.241435 7.477372 39 H 8.778631 6.965444 9.658692 8.037790 9.330840 40 H 11.148100 10.201866 12.377754 11.529013 12.553618 41 H 11.191366 9.445593 12.119498 10.520495 11.815864 42 H 9.257147 8.434510 10.368196 9.638397 10.542301 43 H 2.931357 4.299561 4.260160 5.300623 5.284878 44 H 9.805601 8.155535 10.514841 8.989056 10.142732 45 H 1.084376 3.401791 2.132086 3.872258 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261753 3.316131 0.000000 34 H 9.863764 2.595881 1.778730 0.000000 35 H 8.290715 3.058536 4.274436 4.726635 0.000000 36 H 10.018352 2.494292 4.741462 4.533671 1.776111 37 H 9.103974 2.475914 4.896141 4.856740 1.774527 38 H 8.643500 4.034869 2.566639 3.477958 3.475482 39 H 10.481079 4.297672 4.508467 4.620049 3.511431 40 H 13.912677 4.513633 6.141313 4.679870 6.473351 41 H 12.961117 5.788872 6.573288 6.162823 5.545001 42 H 11.821724 4.754483 3.634852 2.541869 6.739261 43 H 6.625177 5.158060 4.668439 5.281188 5.936034 44 H 11.126485 6.907395 4.773589 5.187331 7.119405 45 H 4.584070 6.830948 6.002398 7.062366 6.641882 46 H 4.598855 5.583463 4.264823 5.810386 3.948640 47 H 2.674810 8.949366 7.732836 9.072787 8.159154 48 H 2.675666 8.055519 6.498075 8.157949 6.177719 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975358 4.812359 0.000000 39 H 3.135333 4.678202 2.401712 0.000000 40 H 4.986906 6.192101 6.023735 4.948128 0.000000 41 H 4.510844 6.278294 4.741079 2.495395 4.297308 42 H 6.247511 7.042254 4.523993 5.261254 4.306549 43 H 6.831429 5.626120 6.641827 8.315984 9.351570 44 H 7.182070 8.308159 3.713306 4.573627 6.813126 45 H 7.950718 6.658898 7.493774 9.290997 11.199989 46 H 5.620675 5.092306 4.207838 5.937785 9.433597 47 H 9.705398 8.495316 8.826153 10.719888 13.288426 48 H 7.922172 7.343316 6.295865 8.002702 11.857139 41 42 43 44 45 41 H 0.000000 42 H 6.049679 0.000000 43 H 10.460682 7.595403 0.000000 44 H 5.553274 4.165320 9.357857 0.000000 45 H 11.635340 9.351883 2.297296 10.328816 0.000000 46 H 8.421697 7.814605 4.764765 7.318380 4.294074 47 H 13.172898 11.221931 4.718009 11.487156 2.455935 48 H 10.455802 9.999537 6.316589 8.894935 4.956298 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833373 0.0627951 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6006942240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5585553858 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2805 2605. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1635 850. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.95D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000496 -0.000002798 -0.000001788 2 9 0.000000305 -0.000001922 -0.000000491 3 9 -0.000000133 0.000001559 0.000000199 4 8 -0.000000108 0.000001370 0.000000457 5 7 0.000000446 -0.000000753 0.000002902 6 7 0.000000137 -0.000000179 -0.000001447 7 7 0.000000037 0.000000650 0.000003392 8 7 0.000000022 -0.000000645 0.000004541 9 7 -0.000000051 0.000001734 -0.000000262 10 6 -0.000000110 0.000000278 0.000000007 11 6 0.000000084 -0.000000502 -0.000001458 12 6 0.000000034 -0.000001069 0.000001208 13 6 -0.000000002 0.000000452 0.000000198 14 6 -0.000000153 0.000000983 -0.000002490 15 6 -0.000000088 -0.000001095 -0.000001435 16 6 -0.000000095 -0.000000566 -0.000000165 17 6 -0.000000346 0.000001857 0.000000247 18 6 0.000000230 -0.000001279 -0.000001324 19 6 0.000000187 -0.000000225 0.000000006 20 6 -0.000000274 0.000002326 0.000000402 21 6 -0.000000047 -0.000001456 0.000003209 22 6 0.000000293 -0.000002563 -0.000001751 23 6 -0.000000345 0.000001186 0.000000055 24 6 0.000000041 -0.000000594 -0.000001135 25 6 -0.000000015 0.000000438 0.000004287 26 6 0.000000142 -0.000001401 -0.000001424 27 6 -0.000000050 0.000000739 -0.000000494 28 6 0.000000269 -0.000000799 -0.000001282 29 6 -0.000000204 0.000001464 -0.000000375 30 6 -0.000000056 0.000000577 -0.000000655 31 6 -0.000000532 0.000001094 -0.000000208 32 1 0.000000098 -0.000001110 -0.000001822 33 1 0.000000212 -0.000001243 0.000001257 34 1 0.000000389 -0.000002079 0.000000841 35 1 -0.000000277 0.000001769 -0.000002246 36 1 -0.000000215 0.000001421 -0.000002544 37 1 -0.000000133 0.000000586 -0.000003600 38 1 -0.000000237 0.000001371 0.000001548 39 1 -0.000000375 0.000002792 0.000000592 40 1 0.000000104 -0.000001033 -0.000000342 41 1 -0.000000488 0.000003379 0.000000596 42 1 0.000000482 -0.000002421 0.000002944 43 1 0.000000471 -0.000003558 -0.000001804 44 1 -0.000000103 0.000001296 0.000005276 45 1 0.000000351 -0.000002469 -0.000002028 46 1 -0.000000199 0.000001430 -0.000000261 47 1 0.000000159 -0.000001446 -0.000001545 48 1 -0.000000353 0.000002452 0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005276 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000069 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 2.14D-11 DEPred=-2.02D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26071 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.13795923D-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: 0.58856 0.41144 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 0.00000 0.00000 2.53309 R5 2.65693 -0.00000 -0.00000 0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 0.00000 2.45059 R11 2.60602 0.00000 -0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.757182D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758886 -1.708866 2.595369 2 9 0 -3.549900 -0.981900 1.771356 3 9 0 -6.992974 -0.952895 -1.393285 4 8 0 -0.814894 0.231208 -1.270355 5 7 0 -2.111736 2.017693 0.699445 6 7 0 1.553708 -1.055944 0.250853 7 7 0 -1.843990 2.724652 -0.423002 8 7 0 -3.651478 3.571094 0.626989 9 7 0 8.626134 1.001698 -1.667504 10 6 0 -1.512633 -0.224612 -0.138019 11 6 0 -0.879754 -1.584673 0.284828 12 6 0 -1.359988 0.815567 0.999502 13 6 0 -2.998399 -0.432617 -0.467548 14 6 0 -0.817419 -2.562684 -0.892874 15 6 0 0.487350 -1.413733 0.896260 16 6 0 -3.943222 -0.796330 0.490257 17 6 0 -3.470653 -0.255229 -1.767944 18 6 0 2.655986 -0.987358 1.076717 19 6 0 -5.286857 -0.977099 0.213071 20 6 0 -4.810287 -0.426535 -2.099270 21 6 0 -3.195508 2.528514 1.301665 22 6 0 2.413460 -1.305258 2.384420 23 6 0 -5.696579 -0.784503 -1.096953 24 6 0 3.950459 -0.574592 0.500783 25 6 0 -2.794216 3.643735 -0.420066 26 6 0 5.148903 -0.723933 1.209477 27 6 0 3.985173 -0.018222 -0.783543 28 6 0 6.353260 -0.318235 0.657515 29 6 0 5.184392 0.388952 -1.346584 30 6 0 6.374176 0.241644 -0.625183 31 6 0 7.619625 0.661796 -1.202095 32 1 0 -1.533289 -2.001977 1.055955 33 1 0 -0.304804 1.077918 1.097354 34 1 0 -1.724127 0.427685 1.949764 35 1 0 -0.155894 -2.177015 -1.669257 36 1 0 -1.812397 -2.713201 -1.318440 37 1 0 -0.436364 -3.529166 -0.554819 38 1 0 -1.006729 1.179344 -1.369349 39 1 0 -2.756416 0.018081 -2.534800 40 1 0 -5.984387 -1.255984 0.992369 41 1 0 -5.164700 -0.286432 -3.113107 42 1 0 -3.603732 2.118368 2.213960 43 1 0 3.097934 -1.312018 3.219592 44 1 0 -2.863444 4.390523 -1.197664 45 1 0 5.150325 -1.171872 2.197010 46 1 0 3.058063 0.092247 -1.333361 47 1 0 7.277069 -0.438514 1.211735 48 1 0 5.203465 0.821498 -2.340451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446698 0.000000 3 F 8.750554 4.676596 0.000000 4 O 4.602662 4.266602 6.291731 0.000000 5 N 5.071710 3.494977 6.085261 2.958622 0.000000 6 N 2.560235 5.325807 8.703998 3.095337 4.804577 7 N 5.961679 4.632911 6.401393 2.827422 1.353280 8 N 7.155684 4.695706 5.976084 4.775036 2.188404 9 N 9.349483 12.806882 15.743321 9.480738 11.042488 10 C 3.851522 2.893035 5.669235 1.405986 2.467428 11 C 2.835342 3.114928 6.370767 2.391699 3.829716 12 C 3.661855 2.936386 6.370512 2.406420 1.449229 13 C 5.012731 2.370349 4.133316 2.419268 2.855182 14 C 3.921937 4.130793 6.401509 2.819278 5.019023 15 C 1.745798 4.153512 7.836430 3.015939 4.309137 16 C 5.232021 1.352905 3.587929 3.733902 3.364049 17 C 6.248245 3.613997 3.610243 2.745409 3.619508 18 C 2.534929 6.244644 9.960147 4.363560 5.648348 19 C 6.539254 2.333515 2.343459 4.864053 4.391666 20 C 7.395924 4.108375 2.353634 4.133145 4.592301 21 C 5.938543 3.559383 5.814096 4.190492 1.340958 22 C 1.716104 6.003505 10.142791 5.112766 5.861615 23 C 7.494046 3.588090 1.340451 4.989247 4.891876 24 C 3.982463 7.618113 11.112576 5.147313 6.596182 25 C 7.097022 5.173962 6.301248 4.035598 2.088803 26 C 4.707763 8.720747 12.419822 6.529068 7.777758 27 C 4.968325 8.014581 11.034723 4.831133 6.596704 28 C 6.081624 9.987676 13.517786 7.443184 8.781484 29 C 6.286886 9.374894 12.251162 6.001844 7.750646 30 C 6.760764 10.282400 13.442381 7.217970 8.770387 31 C 8.192101 11.674821 14.702783 8.445779 10.007682 32 H 2.776649 2.370459 6.075156 3.303775 4.076696 33 H 3.337911 3.902278 7.420182 2.565766 2.075213 34 H 3.338714 2.313485 6.390832 3.351786 2.059529 35 H 4.386688 4.978494 6.951280 2.528427 5.199197 36 H 4.789373 3.945017 5.471989 3.109159 5.151973 37 H 3.829596 4.646909 7.094317 3.846516 5.928549 38 H 5.213266 4.582872 6.354695 0.972400 2.490739 39 H 6.454327 4.491387 4.493804 2.326747 3.856735 40 H 6.945966 2.570733 2.607769 5.835694 5.079389 41 H 8.348586 5.191265 2.597027 4.752315 5.400476 42 H 5.815981 3.132165 5.825104 4.845559 2.128366 43 H 2.453220 6.811760 11.101083 6.152349 6.676734 44 H 8.044309 6.176506 6.755990 4.636997 3.129602 45 H 4.442048 8.712703 12.664829 7.040958 8.071775 46 H 4.895420 7.379582 10.105407 3.875961 5.879325 47 H 6.783431 10.855031 14.514987 8.490534 9.718284 48 H 7.107696 9.837713 12.361178 6.141188 8.011493 6 7 8 9 10 6 N 0.000000 7 N 5.127508 0.000000 8 N 6.974591 2.255207 0.000000 9 N 7.611386 10.683673 12.751716 0.000000 10 C 3.200747 2.981471 4.423492 10.326556 0.000000 11 C 2.490471 4.472254 5.863571 10.043049 1.558558 12 C 3.542973 2.429481 3.603141 10.337805 1.548944 13 C 4.650410 3.361993 4.201694 11.773994 1.536020 14 C 3.033252 5.406529 6.925685 10.123516 2.553372 15 C 1.296797 4.929688 6.484667 8.868314 2.546306 16 C 5.508262 4.199778 4.379293 12.879346 2.574754 17 C 5.473654 3.651657 4.517649 12.162327 2.547829 18 C 1.379048 6.023119 7.795246 6.865112 4.408487 19 C 6.841123 5.095182 4.850964 14.178276 3.864487 20 C 6.813197 4.640988 4.975577 13.519011 3.842108 21 C 6.042151 2.199896 1.322903 12.284069 3.533335 22 C 2.313749 6.499821 7.978148 7.767719 4.790063 23 C 7.379493 5.254600 5.111325 14.444935 4.328791 24 C 2.457353 6.731570 8.659798 5.389628 5.511437 25 C 6.437512 1.321988 1.355175 11.788166 4.084864 26 C 3.735588 7.966071 9.809855 4.831766 6.814773 27 C 2.838814 6.452325 8.555188 4.833233 5.539420 28 C 4.872914 8.810311 10.734179 3.509116 7.906574 29 C 4.221540 7.463689 9.596543 3.510560 6.832806 30 C 5.068342 8.587460 10.637994 2.595271 7.915585 31 C 6.469702 9.717118 11.783350 1.159827 9.236673 32 H 3.327569 4.962346 5.977447 10.938609 2.141268 33 H 2.953641 2.718880 4.199690 9.349434 2.163696 34 H 3.978901 3.304609 3.917325 10.979163 2.197512 35 H 2.804704 5.331901 7.108630 9.339605 2.827952 36 H 4.066921 5.511176 6.830760 11.085362 2.770619 37 H 3.275106 6.411633 7.883358 10.192922 3.500308 38 H 3.765289 1.996136 4.086629 9.639113 1.934736 39 H 5.243144 3.552146 4.839623 11.457842 2.711172 40 H 7.577119 5.915372 5.373700 15.021298 4.726319 41 H 7.552839 5.227850 5.581995 13.926096 4.710898 42 H 6.366257 3.227668 2.152016 12.879532 3.923526 43 H 3.356132 7.347504 8.724732 7.732915 5.806319 44 H 7.160547 2.101074 2.149841 11.988131 4.924125 45 H 4.091042 8.424240 10.120892 5.633837 7.123530 46 H 2.468028 5.638124 7.807900 5.651740 4.735030 47 H 5.836213 9.791410 11.655558 3.490589 8.895305 48 H 4.853903 7.547532 9.735297 3.492849 7.145000 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526254 2.528753 0.000000 14 C 1.532115 3.909994 3.078110 0.000000 15 C 1.507329 2.897084 3.869497 2.494697 0.000000 16 C 3.169940 3.087174 1.393689 3.847558 4.491769 17 C 3.562871 3.641465 1.394819 3.623499 4.909776 18 C 3.672238 4.402789 5.887662 4.292492 2.217508 19 C 4.449365 4.387759 2.448824 4.869606 5.830854 20 C 4.740706 4.801017 2.438337 4.686311 6.165445 21 C 4.828558 2.528758 3.455034 6.032545 5.410092 22 C 3.915560 4.544756 6.179275 4.770781 2.436449 23 C 5.074583 5.075566 2.792874 5.197093 6.527619 24 C 4.939419 5.511997 7.017440 5.350463 3.585204 25 C 5.612334 3.474293 4.081739 6.530766 6.170848 26 C 6.159590 6.691772 8.323209 6.587707 4.722712 27 C 5.221370 5.696069 7.002990 5.436095 4.123585 28 C 7.352499 7.803631 9.419786 7.672020 5.972103 29 C 6.582596 6.965273 8.270777 6.703711 5.508378 30 C 7.535453 7.923780 9.398120 7.723662 6.301570 31 C 8.916110 9.246844 10.699521 9.037511 7.718825 32 H 1.093566 2.823434 2.632585 2.150534 2.110572 33 H 2.842561 1.091703 3.462093 4.180641 2.622264 34 H 2.744915 1.089057 2.864837 4.224336 3.064526 35 H 2.166401 4.186606 3.544978 1.090471 2.752860 36 H 2.171145 4.246144 2.707708 1.092585 3.447078 37 H 2.163945 4.705923 4.019982 1.092507 2.726524 38 H 3.223695 2.422515 2.716324 3.776988 3.753572 39 H 3.747130 3.882948 2.129605 3.621599 4.933992 40 H 5.163906 5.067193 3.424239 5.653244 6.474373 41 H 5.620690 5.709973 3.422457 5.386057 7.020790 42 H 4.985390 2.864714 3.750259 6.271221 5.563185 43 H 4.950675 5.415579 7.178693 5.814339 3.496194 44 H 6.468058 4.457378 4.879955 7.254392 7.021518 45 H 6.339456 6.911449 8.605120 6.862632 4.847039 46 H 4.575697 5.048229 6.140509 4.718268 3.721256 47 H 8.288944 8.730207 10.411785 8.629149 6.866648 48 H 7.048922 7.364390 8.505948 7.056856 6.141196 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627969 6.794396 0.000000 19 C 1.383786 2.782825 7.989665 0.000000 20 C 2.755757 1.390590 8.133058 2.424285 0.000000 21 C 3.503148 4.153002 6.830222 4.224701 4.786040 22 C 6.652388 7.277875 1.367467 8.007329 8.547405 23 C 2.365087 2.384347 8.633153 1.386047 1.385025 24 C 7.896802 7.766725 1.475716 9.250557 9.139631 25 C 4.675797 4.180462 7.306989 5.288310 4.842661 26 C 9.120815 9.131345 2.510309 10.486277 10.498653 27 C 8.067681 7.524265 2.483250 9.374605 8.902695 28 C 10.308932 10.119094 3.780646 11.667216 11.499407 29 C 9.385746 8.689207 3.762905 10.674534 10.056101 30 C 10.429300 9.923379 4.269877 11.754475 11.300956 31 C 11.776656 11.142503 5.705296 13.086861 12.509680 32 H 2.753430 3.844336 4.310442 3.981219 4.814164 33 H 4.137566 4.473233 3.609996 5.461309 5.725483 34 H 2.924510 4.163902 4.685077 4.205065 5.162243 35 H 4.573145 3.832835 4.106376 5.595511 4.991239 36 H 3.389129 2.998915 5.355535 4.175098 3.850439 37 H 4.567125 4.625716 4.322652 5.534436 5.580578 38 H 3.998051 2.878854 4.908494 5.047157 4.192694 39 H 3.350037 1.083006 6.583924 3.865787 2.146103 40 H 2.151686 3.865191 8.644959 1.082420 3.409506 41 H 3.838781 2.163384 8.899947 3.399324 1.083099 42 H 3.403215 4.637589 7.079755 4.051960 5.151335 43 H 7.569220 8.314966 2.211930 8.913813 9.571537 44 H 5.560435 4.719845 8.034831 6.055945 5.273248 45 H 9.259948 9.533224 2.740589 10.625852 10.873239 46 H 7.289249 6.552384 2.671271 8.554101 7.922542 47 H 11.249155 11.154622 4.655520 12.615056 12.532640 48 H 9.710415 8.759419 4.630188 10.945422 10.094106 21 22 23 24 25 21 C 0.000000 22 C 6.879729 0.000000 23 C 4.794247 8.841033 0.000000 24 C 7.831700 2.538569 9.780704 0.000000 25 C 2.090242 7.712169 5.337713 8.008301 0.000000 26 C 8.956344 3.033328 11.088181 1.400292 9.210053 27 C 7.899122 3.763341 9.717085 1.400087 7.713765 28 C 9.984882 4.413439 12.185819 2.421515 10.026699 29 C 9.045091 4.946595 10.946910 2.421522 8.666617 30 C 10.026034 5.209404 12.123476 2.794359 9.781396 31 C 11.257022 6.620918 13.394929 4.229802 10.860553 32 H 4.832049 4.222210 4.842545 5.693605 5.970146 33 H 3.240700 3.837320 6.111860 4.603689 3.883703 34 H 2.645463 4.506843 5.150948 5.941804 4.135717 35 H 6.340949 4.877892 5.741587 4.913142 6.511709 36 H 6.021089 5.792352 4.342327 6.410439 6.494743 37 H 6.910492 4.659011 5.957932 5.393331 7.551698 38 H 3.707469 5.653469 5.091718 5.580985 3.188961 39 H 4.605816 7.257931 3.369882 7.385675 4.197487 40 H 4.711256 8.512583 2.161110 9.970312 6.014932 41 H 5.593912 9.417500 2.143793 9.809656 5.321454 42 H 1.080347 6.925090 4.875327 8.200782 3.149627 43 H 7.618106 1.079845 9.810928 2.943216 8.516104 44 H 3.134324 8.550962 5.900652 8.600370 1.080344 45 H 9.173191 2.746516 11.342644 2.161853 9.651679 46 H 7.210125 4.023733 8.801610 2.145956 6.906254 47 H 10.885137 5.077512 13.182006 3.404453 10.989009 48 H 9.312446 5.884864 11.087673 3.404658 8.695735 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805046 6.145931 8.074118 7.524359 8.389760 33 H 5.744751 4.810738 6.817075 6.048040 6.948041 34 H 7.008051 6.345542 8.214041 7.654740 8.499851 35 H 6.208013 4.753242 7.158073 5.933545 7.041436 36 H 7.668589 6.415672 8.736029 7.653705 8.731076 37 H 6.494403 5.650578 7.607813 6.897205 7.785076 38 H 6.940073 5.166858 7.779482 6.241412 7.477354 39 H 8.778625 6.965432 9.658683 8.037775 9.330827 40 H 11.148110 10.201865 12.377763 11.529013 12.553623 41 H 11.191360 9.445580 12.119488 10.520478 11.815849 42 H 9.257229 8.434544 10.368281 9.638438 10.542366 43 H 2.931361 4.299557 4.260163 5.300619 5.284877 44 H 9.805594 8.155494 10.514832 8.989016 10.142709 45 H 1.084376 3.401791 2.132086 3.872258 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394177 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261792 3.316119 0.000000 34 H 9.863808 2.595876 1.778730 0.000000 35 H 8.290705 3.058536 4.274447 4.726641 0.000000 36 H 10.018342 2.494292 4.741464 4.533665 1.776111 37 H 9.103960 2.475913 4.896142 4.856742 1.774527 38 H 8.643484 4.034869 2.566633 3.477953 3.475487 39 H 10.481063 4.297697 4.508458 4.620034 3.511456 40 H 13.912681 4.513627 6.141318 4.679869 6.473321 41 H 12.961098 5.788897 6.573280 6.162805 5.545011 42 H 11.821793 4.754467 3.634869 2.541874 6.739235 43 H 6.625175 5.158061 4.668439 5.281222 5.936031 44 H 11.126462 6.907400 4.773583 5.187333 7.119395 45 H 4.584070 6.830943 6.002436 7.062422 6.641859 46 H 4.598855 5.583468 4.264833 5.810401 3.948657 47 H 2.674810 8.949362 7.732881 9.072844 8.159132 48 H 2.675666 8.055522 6.498098 8.157975 6.177727 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975374 4.812363 0.000000 39 H 3.135379 4.678240 2.401710 0.000000 40 H 4.986865 6.192069 6.023754 4.948128 0.000000 41 H 4.510872 6.278322 4.741088 2.495396 4.297308 42 H 6.247463 7.042230 4.523969 5.261167 4.306513 43 H 6.831428 5.626117 6.641801 8.315985 9.351590 44 H 7.182073 8.308155 3.713292 4.573580 6.813191 45 H 7.950697 6.658866 7.493761 9.290994 11.200003 46 H 5.620689 5.092325 4.207803 5.937771 9.433592 47 H 9.705379 8.495286 8.826141 10.719880 13.288438 48 H 7.922179 7.343325 6.295840 8.002684 11.857135 41 42 43 44 45 41 H 0.000000 42 H 6.049573 0.000000 43 H 10.460690 7.595471 0.000000 44 H 5.553252 4.165320 9.357839 0.000000 45 H 11.635338 9.351978 2.297308 10.328821 0.000000 46 H 8.421682 7.814612 4.764759 7.318322 4.294074 47 H 13.172889 11.222029 4.718015 11.487158 2.455935 48 H 10.455780 9.999563 6.316583 8.894881 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833373 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6005714962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5584326188 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000002 -0.000002 -0.000003 Rot= 1.000000 0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3355 2479. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1329 231. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000400 -0.000002815 -0.000001813 2 9 0.000000281 -0.000001891 -0.000000368 3 9 -0.000000100 0.000001533 0.000000190 4 8 -0.000000212 0.000001292 0.000000547 5 7 0.000000229 -0.000000816 0.000002469 6 7 0.000000081 -0.000000277 -0.000001360 7 7 -0.000000107 0.000000435 0.000003386 8 7 0.000000271 -0.000000581 0.000004713 9 7 -0.000000229 0.000001704 -0.000000138 10 6 0.000000001 0.000000083 -0.000000014 11 6 -0.000000057 -0.000000294 -0.000001506 12 6 0.000000217 -0.000001100 0.000001373 13 6 0.000000015 0.000000564 0.000000067 14 6 -0.000000163 0.000000947 -0.000002538 15 6 0.000000226 -0.000001033 -0.000001495 16 6 -0.000000017 -0.000000508 -0.000000140 17 6 -0.000000227 0.000001889 0.000000433 18 6 0.000000104 -0.000001267 -0.000001446 19 6 0.000000176 -0.000000200 -0.000000020 20 6 -0.000000326 0.000002299 0.000000392 21 6 0.000000116 -0.000001335 0.000003291 22 6 0.000000336 -0.000002662 -0.000001650 23 6 -0.000000361 0.000001260 0.000000021 24 6 0.000000064 -0.000000536 -0.000001096 25 6 -0.000000097 0.000000390 0.000004321 26 6 0.000000195 -0.000001498 -0.000001440 27 6 -0.000000160 0.000000831 -0.000000560 28 6 0.000000136 -0.000000805 -0.000001134 29 6 -0.000000299 0.000001386 -0.000000363 30 6 -0.000000081 0.000000593 -0.000000612 31 6 -0.000000131 0.000001172 -0.000000450 32 1 0.000000119 -0.000001083 -0.000001862 33 1 0.000000164 -0.000001200 0.000001324 34 1 0.000000298 -0.000002149 0.000000877 35 1 -0.000000262 0.000001793 -0.000002244 36 1 -0.000000216 0.000001424 -0.000002524 37 1 -0.000000116 0.000000585 -0.000003637 38 1 -0.000000231 0.000001480 0.000001498 39 1 -0.000000415 0.000002673 0.000000483 40 1 0.000000119 -0.000001020 -0.000000329 41 1 -0.000000475 0.000003373 0.000000585 42 1 0.000000405 -0.000002389 0.000002924 43 1 0.000000489 -0.000003515 -0.000001793 44 1 -0.000000144 0.000001293 0.000005279 45 1 0.000000335 -0.000002423 -0.000002012 46 1 -0.000000202 0.000001353 -0.000000283 47 1 0.000000206 -0.000001397 -0.000001502 48 1 -0.000000357 0.000002440 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005279 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000041 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -4.18D-11 DEPred=-2.76D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-3.58781802D-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= 1.63056408D-03 Quartic linear search produced a step of -0.16370. Iteration 1 RMS(Cart)= 0.00002705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 -0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53309 -0.00000 -0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 -0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 -0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 -0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 -0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 -0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 -0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 -0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 -0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 0.00000 0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 0.00000 -0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 0.00000 0.00000 -0.00000 0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 0.00000 -0.00000 0.00000 -0.00000 2.04155 R43 2.61830 0.00000 -0.00000 0.00000 0.00000 2.61830 R44 2.04917 -0.00000 -0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 -0.00000 0.00000 0.00000 2.04757 R47 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 0.00000 0.00000 -0.00000 0.00000 2.71260 A1 1.56136 -0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 0.00000 -0.00000 -0.00000 -0.00000 1.87569 A3 2.09720 0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 -0.00000 0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 -0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 0.00000 -0.00000 0.00000 0.00000 1.79173 A8 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 -0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 0.00000 -0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 -0.00000 -0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 -0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 0.00000 -0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A15 1.94445 -0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 -0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 -0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87472 -0.00000 -0.00000 0.00000 0.00000 1.87472 A21 1.93250 0.00000 0.00000 -0.00000 -0.00000 1.93250 A22 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A23 1.87827 -0.00000 -0.00000 0.00000 0.00000 1.87827 A24 1.89912 -0.00000 -0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A27 2.14558 -0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 0.00000 -0.00000 0.00000 0.00000 2.10632 A29 2.03128 0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 -0.00000 -0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 -0.00000 -0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11377 -0.00000 -0.00000 0.00000 0.00000 2.11377 A38 2.18366 0.00000 0.00000 -0.00000 -0.00000 2.18366 A39 2.08228 0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 2.04210 0.00000 -0.00000 0.00000 0.00000 2.04210 A41 2.15878 -0.00000 -0.00000 0.00000 0.00000 2.15879 A42 2.13251 0.00000 0.00000 0.00000 0.00000 2.13251 A43 2.05890 0.00000 0.00000 0.00000 0.00000 2.05890 A44 2.09175 -0.00000 -0.00000 -0.00000 -0.00000 2.09175 A45 2.00355 0.00000 -0.00000 0.00000 0.00000 2.00355 A46 2.07296 0.00000 -0.00000 0.00000 0.00000 2.07296 A47 2.20659 -0.00000 0.00000 -0.00000 -0.00000 2.20659 A48 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 A49 2.11199 0.00000 -0.00000 0.00000 0.00000 2.11199 A50 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A51 2.06676 -0.00000 -0.00000 0.00000 0.00000 2.06676 A52 2.12037 -0.00000 -0.00000 -0.00000 -0.00000 2.12037 A53 2.09606 0.00000 0.00000 0.00000 0.00000 2.09606 A54 1.92810 0.00000 -0.00000 0.00000 0.00000 1.92810 A55 2.14125 -0.00000 0.00000 -0.00000 -0.00000 2.14124 A56 2.21382 0.00000 -0.00000 0.00000 0.00000 2.21383 A57 1.92114 0.00000 0.00000 -0.00000 -0.00000 1.92114 A58 2.11133 -0.00000 -0.00000 0.00000 0.00000 2.11133 A59 2.25062 0.00000 0.00000 -0.00000 -0.00000 2.25062 A60 2.06846 0.00000 0.00000 -0.00000 -0.00000 2.06846 A61 2.08445 0.00000 0.00000 0.00000 0.00000 2.08445 A62 2.13027 -0.00000 -0.00000 -0.00000 -0.00000 2.13027 A63 2.12162 -0.00000 -0.00000 -0.00000 -0.00000 2.12162 A64 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A65 2.07764 0.00000 -0.00000 0.00000 0.00000 2.07764 A66 2.00330 -0.00000 -0.00000 -0.00000 -0.00000 2.00330 A67 2.12355 0.00000 0.00000 -0.00000 -0.00000 2.12355 A68 2.15632 0.00000 -0.00000 0.00000 0.00000 2.15632 A69 2.10725 -0.00000 0.00000 -0.00000 -0.00000 2.10725 A70 2.10143 0.00000 0.00000 -0.00000 -0.00000 2.10143 A71 2.07443 0.00000 -0.00000 0.00000 0.00000 2.07443 A72 2.10697 -0.00000 -0.00000 -0.00000 -0.00000 2.10697 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A75 2.08884 -0.00000 -0.00000 -0.00000 -0.00000 2.08884 A76 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A77 2.09460 0.00000 -0.00000 -0.00000 -0.00000 2.09460 A78 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A79 2.10003 0.00000 -0.00000 0.00000 0.00000 2.10004 A80 2.09408 0.00000 -0.00000 0.00000 0.00000 2.09408 A81 2.09658 0.00000 -0.00000 0.00000 0.00000 2.09658 A82 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A83 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 A85 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14089 D1 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D3 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00551 D4 3.12242 -0.00000 -0.00000 -0.00000 -0.00000 3.12241 D5 -2.83877 -0.00000 -0.00000 -0.00001 -0.00001 -2.83878 D6 -0.75325 -0.00000 -0.00000 -0.00001 -0.00001 -0.75326 D7 1.36096 -0.00000 -0.00000 -0.00001 -0.00001 1.36095 D8 3.03683 0.00000 0.00000 -0.00001 -0.00001 3.03682 D9 0.01047 -0.00000 -0.00000 0.00000 0.00000 0.01048 D10 -1.02960 0.00000 0.00000 0.00000 0.00000 -1.02959 D11 1.05562 0.00000 0.00000 -0.00000 0.00000 1.05562 D12 3.11982 0.00000 0.00000 -0.00000 0.00000 3.11982 D13 1.97009 0.00000 0.00001 -0.00002 -0.00001 1.97008 D14 -2.22788 0.00000 0.00001 -0.00002 -0.00001 -2.22789 D15 -0.16368 0.00000 0.00001 -0.00002 -0.00001 -0.16370 D16 -0.01670 -0.00000 0.00000 -0.00000 -0.00000 -0.01670 D17 3.13073 0.00000 -0.00000 -0.00000 -0.00000 3.13073 D18 -3.02822 -0.00000 -0.00000 0.00001 0.00001 -3.02821 D19 0.11921 -0.00000 -0.00000 0.00002 0.00001 0.11922 D20 -0.00615 -0.00000 -0.00000 0.00000 0.00000 -0.00615 D21 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D22 0.00176 0.00000 0.00000 -0.00000 -0.00000 0.00176 D23 -3.12652 0.00000 0.00000 0.00000 0.00000 -3.12652 D24 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D25 3.13496 -0.00000 0.00000 -0.00000 -0.00000 3.13496 D26 0.01477 0.00000 -0.00000 0.00000 0.00000 0.01477 D27 -3.13296 0.00000 0.00000 0.00000 0.00000 -3.13295 D28 -0.00840 -0.00000 -0.00000 -0.00000 -0.00000 -0.00841 D29 3.13876 -0.00000 -0.00000 -0.00000 -0.00000 3.13876 D30 -0.91473 0.00000 0.00000 0.00000 0.00000 -0.91473 D31 1.25521 0.00000 0.00000 0.00000 0.00000 1.25522 D32 -2.98206 0.00000 0.00000 0.00000 0.00000 -2.98206 D33 -2.98532 0.00000 0.00000 0.00000 0.00000 -2.98532 D34 -0.81538 0.00000 0.00000 0.00000 0.00000 -0.81537 D35 1.23054 0.00000 0.00000 0.00000 0.00000 1.23054 D36 1.18116 0.00000 0.00000 0.00000 0.00000 1.18117 D37 -2.93208 0.00000 0.00000 -0.00000 0.00000 -2.93208 D38 -0.88617 0.00000 0.00000 -0.00000 0.00000 -0.88616 D39 1.23296 0.00000 0.00000 0.00001 0.00001 1.23296 D40 -0.85107 0.00000 0.00000 0.00001 0.00001 -0.85107 D41 -2.95796 0.00000 0.00000 0.00001 0.00001 -2.95795 D42 -2.99576 -0.00000 0.00000 0.00001 0.00001 -2.99575 D43 1.20340 -0.00000 0.00000 0.00001 0.00001 1.20341 D44 -0.90348 0.00000 0.00000 0.00001 0.00001 -0.90347 D45 -0.88603 0.00000 0.00000 0.00000 0.00001 -0.88602 D46 -2.97006 0.00000 0.00000 0.00001 0.00001 -2.97005 D47 1.20625 0.00000 0.00000 0.00001 0.00001 1.20626 D48 -3.06602 0.00000 0.00000 0.00001 0.00001 -3.06601 D49 0.07038 0.00000 0.00000 0.00001 0.00001 0.07039 D50 1.15479 0.00000 0.00000 0.00001 0.00001 1.15480 D51 -1.99200 0.00000 0.00000 0.00001 0.00001 -1.99198 D52 -0.96381 0.00000 0.00000 0.00001 0.00001 -0.96379 D53 2.17259 0.00000 0.00000 0.00001 0.00001 2.17261 D54 1.11837 -0.00000 0.00000 -0.00000 -0.00000 1.11837 D55 -0.98361 -0.00000 0.00000 -0.00000 -0.00000 -0.98362 D56 -3.07212 -0.00000 0.00000 -0.00000 -0.00000 -3.07213 D57 -1.07085 0.00000 -0.00000 -0.00000 -0.00000 -1.07085 D58 3.11035 0.00000 -0.00000 -0.00000 -0.00000 3.11035 D59 1.02184 0.00000 -0.00000 -0.00000 -0.00000 1.02184 D60 -3.12354 -0.00000 -0.00000 -0.00000 -0.00000 -3.12354 D61 1.05766 -0.00000 0.00000 -0.00000 -0.00000 1.05766 D62 -1.03085 -0.00000 -0.00000 -0.00000 -0.00000 -1.03085 D63 1.93033 0.00000 0.00000 0.00000 0.00000 1.93033 D64 -1.21998 0.00000 0.00000 0.00001 0.00001 -1.21997 D65 -2.17245 -0.00000 0.00000 0.00000 0.00000 -2.17244 D66 0.96043 0.00000 0.00000 0.00001 0.00001 0.96044 D67 -0.10457 0.00000 0.00000 0.00001 0.00001 -0.10456 D68 3.02831 0.00000 0.00000 0.00001 0.00001 3.02832 D69 -0.00322 0.00000 -0.00000 0.00000 0.00000 -0.00322 D70 3.13198 -0.00000 0.00000 0.00000 0.00000 3.13198 D71 -3.13983 0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D72 -0.00463 -0.00000 -0.00000 -0.00000 -0.00000 -0.00463 D73 -3.13399 0.00000 -0.00000 -0.00000 -0.00000 -3.13400 D74 0.01524 0.00000 -0.00000 -0.00000 -0.00000 0.01524 D75 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13122 0.00000 0.00000 0.00000 0.00000 -3.13122 D77 3.13833 -0.00000 0.00000 0.00000 0.00000 3.13833 D78 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00162 D79 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D80 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13696 D81 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00060 D82 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D83 3.13442 -0.00000 -0.00000 -0.00000 -0.00000 3.13441 D84 -0.00711 -0.00000 -0.00000 -0.00000 -0.00000 -0.00711 D85 0.00341 -0.00000 -0.00000 0.00000 -0.00000 0.00341 D86 -3.12311 0.00000 -0.00000 0.00000 0.00000 -3.12310 D87 3.13051 -0.00000 -0.00000 -0.00000 -0.00000 3.13050 D88 0.00399 -0.00000 -0.00000 -0.00000 -0.00000 0.00399 D89 -2.92817 -0.00000 -0.00000 0.00004 0.00004 -2.92813 D90 0.21512 -0.00000 -0.00000 0.00004 0.00004 0.21516 D91 0.22844 0.00000 -0.00000 0.00005 0.00004 0.22848 D92 -2.91146 0.00000 -0.00000 0.00005 0.00004 -2.91142 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00069 -0.00000 0.00000 0.00000 0.00000 0.00069 D95 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D96 3.14063 0.00000 0.00000 -0.00000 0.00000 3.14063 D97 3.13973 0.00000 -0.00000 0.00000 0.00000 3.13973 D98 -0.00241 -0.00000 -0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00193 0.00000 -0.00000 -0.00000 -0.00000 -0.00193 D100 3.13912 -0.00000 -0.00000 -0.00000 -0.00000 3.13912 D101 -3.13027 0.00000 0.00000 0.00000 0.00000 -3.13027 D102 0.02489 0.00000 -0.00000 0.00000 0.00000 0.02489 D103 0.00963 0.00000 0.00000 0.00000 0.00000 0.00963 D104 -3.11839 -0.00000 -0.00000 0.00000 0.00000 -3.11839 D105 3.13232 -0.00000 -0.00000 -0.00000 -0.00000 3.13232 D106 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D107 -0.00762 -0.00000 0.00000 -0.00000 -0.00000 -0.00762 D108 3.13607 -0.00000 -0.00000 -0.00000 -0.00000 3.13607 D109 -0.00514 -0.00000 -0.00000 -0.00000 -0.00000 -0.00514 D110 -3.13997 -0.00000 -0.00000 -0.00000 -0.00000 -3.13997 D111 3.12309 0.00000 0.00000 -0.00000 -0.00000 3.12309 D112 -0.01174 0.00000 0.00000 -0.00000 -0.00000 -0.01174 D113 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D114 -3.13860 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D115 3.14063 -0.00000 -0.00000 0.00000 0.00000 3.14063 D116 0.00087 0.00000 0.00000 0.00000 0.00000 0.00088 D117 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 -0.00000 0.00000 0.00000 -3.14010 D119 3.13338 0.00000 0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 -0.00000 0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.634571D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758885 -1.708871 2.595370 2 9 0 -3.549900 -0.981859 1.771365 3 9 0 -6.992973 -0.952894 -1.393277 4 8 0 -0.814891 0.231198 -1.270363 5 7 0 -2.111724 2.017696 0.699438 6 7 0 1.553706 -1.055949 0.250853 7 7 0 -1.843991 2.724648 -0.423016 8 7 0 -3.651478 3.571086 0.626980 9 7 0 8.626129 1.001720 -1.667489 10 6 0 -1.512630 -0.224613 -0.138023 11 6 0 -0.879756 -1.584674 0.284830 12 6 0 -1.359975 0.815571 0.999494 13 6 0 -2.998397 -0.432615 -0.467548 14 6 0 -0.817424 -2.562691 -0.892868 15 6 0 0.487348 -1.413737 0.896261 16 6 0 -3.943221 -0.796308 0.490263 17 6 0 -3.470649 -0.255248 -1.767947 18 6 0 2.655984 -0.987364 1.076717 19 6 0 -5.286856 -0.977076 0.213080 20 6 0 -4.810283 -0.426555 -2.099270 21 6 0 -3.195497 2.528512 1.301660 22 6 0 2.413458 -1.305264 2.384420 23 6 0 -5.696578 -0.784501 -1.096948 24 6 0 3.950457 -0.574593 0.500784 25 6 0 -2.794225 3.643724 -0.420082 26 6 0 5.148905 -0.723975 1.209461 27 6 0 3.985164 -0.018178 -0.783521 28 6 0 6.353261 -0.318270 0.657502 29 6 0 5.184381 0.389002 -1.346560 30 6 0 6.374171 0.241655 -0.625176 31 6 0 7.619619 0.661813 -1.202085 32 1 0 -1.533294 -2.001971 1.055958 33 1 0 -0.304790 1.077921 1.097333 34 1 0 -1.724104 0.427694 1.949761 35 1 0 -0.155897 -2.177028 -1.669253 36 1 0 -1.812402 -2.713207 -1.318433 37 1 0 -0.436372 -3.529173 -0.554808 38 1 0 -1.006733 1.179332 -1.369366 39 1 0 -2.756411 0.018044 -2.534809 40 1 0 -5.984389 -1.255945 0.992382 41 1 0 -5.164695 -0.286469 -3.113111 42 1 0 -3.603712 2.118369 2.213960 43 1 0 3.097934 -1.312021 3.219591 44 1 0 -2.863461 4.390506 -1.197685 45 1 0 5.150332 -1.171952 2.196977 46 1 0 3.058049 0.092321 -1.333326 47 1 0 7.277075 -0.438580 1.211708 48 1 0 5.203450 0.821583 -2.340412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446702 0.000000 3 F 8.750549 4.676596 0.000000 4 O 4.602666 4.266601 6.291730 0.000000 5 N 5.071711 3.494953 6.085265 2.958625 0.000000 6 N 2.560236 5.325808 8.703993 3.095335 4.804570 7 N 5.961687 4.632885 6.401385 2.827426 1.353280 8 N 7.155684 4.695662 5.976071 4.775038 2.188405 9 N 9.349481 12.806872 15.743317 9.480732 11.042465 10 C 3.851525 2.893035 5.669234 1.405986 2.467428 11 C 2.835343 3.114938 6.370762 2.391699 3.829715 12 C 3.661857 2.936377 6.370517 2.406420 1.449229 13 C 5.012730 2.370349 4.133316 2.419268 2.855182 14 C 3.921934 4.130810 6.401504 2.819278 5.019023 15 C 1.745798 4.153516 7.836425 3.015941 4.309136 16 C 5.232022 1.352905 3.587928 3.733902 3.364038 17 C 6.248241 3.613997 3.610243 2.745409 3.619522 18 C 2.534929 6.244643 9.960142 4.363560 5.648342 19 C 6.539252 2.333515 2.343459 4.864051 4.391658 20 C 7.395919 4.108375 2.353634 4.133144 4.592314 21 C 5.938539 3.559344 5.814095 4.190493 1.340958 22 C 1.716103 6.003505 10.142786 5.112768 5.861613 23 C 7.494043 3.588090 1.340450 4.989247 4.891879 24 C 3.982462 7.618109 11.112571 5.147310 6.596170 25 C 7.097028 5.173925 6.301229 4.035600 2.088803 26 C 4.707764 8.720748 12.419817 6.529070 7.777765 27 C 4.968322 8.014568 11.034717 4.831121 6.596665 28 C 6.081624 9.987674 13.517781 7.443184 8.781485 29 C 6.286883 9.374880 12.251156 6.001832 7.750607 30 C 6.760762 10.282391 13.442375 7.217963 8.770367 31 C 8.192099 11.674811 14.702778 8.445772 10.007660 32 H 2.776650 2.370471 6.075147 3.303773 4.076691 33 H 3.337922 3.902275 7.420185 2.565760 2.075213 34 H 3.338706 2.313481 6.390846 3.351787 2.059530 35 H 4.386686 4.978507 6.951278 2.528427 5.199198 36 H 4.789371 3.945037 5.471984 3.109158 5.151974 37 H 3.829591 4.646928 7.094311 3.846516 5.928548 38 H 5.213277 4.582863 6.354686 0.972400 2.490745 39 H 6.454322 4.491387 4.493804 2.326748 3.856757 40 H 6.945967 2.570734 2.607768 5.835693 5.079377 41 H 8.348580 5.191265 2.597027 4.752314 5.400494 42 H 5.815969 3.132124 5.825110 4.845559 2.128366 43 H 2.453220 6.811759 11.101078 6.152350 6.676730 44 H 8.044318 6.176467 6.755963 4.636999 3.129602 45 H 4.442049 8.712710 12.664823 7.040963 8.071799 46 H 4.895416 7.379563 10.105400 3.875941 5.879265 47 H 6.783432 10.855033 14.514983 8.490536 9.718295 48 H 7.107693 9.837695 12.361171 6.141172 8.011438 6 7 8 9 10 6 N 0.000000 7 N 5.127510 0.000000 8 N 6.974587 2.255207 0.000000 9 N 7.611386 10.683661 12.751701 0.000000 10 C 3.200743 2.981470 4.423487 10.326547 0.000000 11 C 2.490471 4.472254 5.863563 10.043049 1.558557 12 C 3.542963 2.429482 3.603140 10.337781 1.548945 13 C 4.650407 3.361986 4.201682 11.773987 1.536019 14 C 3.033254 5.406529 6.925679 10.123525 2.553373 15 C 1.296797 4.929693 6.484664 8.868314 2.546306 16 C 5.508261 4.199760 4.379262 12.879339 2.574753 17 C 5.473647 3.651663 4.517656 12.162322 2.547829 18 C 1.379048 6.023123 7.795243 6.865111 4.408483 19 C 6.841121 5.095164 4.850933 14.178269 3.864487 20 C 6.813191 4.640991 4.975581 13.519008 3.842108 21 C 6.042143 2.199896 1.322903 12.284046 3.533331 22 C 2.313750 6.499829 7.978148 7.767716 4.790062 23 C 7.379489 5.254592 5.111311 14.444931 4.328791 24 C 2.457353 6.731570 8.659792 5.389627 5.511431 25 C 6.437513 1.321988 1.355175 11.788158 4.084859 26 C 3.735585 7.966090 9.809872 4.831765 6.814773 27 C 2.838818 6.452295 8.555152 4.833234 5.539406 28 C 4.872911 8.810325 10.734190 3.509115 7.906571 29 C 4.221542 7.463659 9.596507 3.510562 6.832792 30 C 5.068341 8.587451 10.637982 2.595271 7.915576 31 C 6.469702 9.717107 11.783335 1.159827 9.236663 32 H 3.327570 4.962342 5.977432 10.938611 2.141267 33 H 2.953630 2.718882 4.199694 9.349404 2.163695 34 H 3.978884 3.304609 3.917325 10.979131 2.197514 35 H 2.804705 5.331904 7.108628 9.339616 2.827952 36 H 4.066922 5.511174 6.830752 11.085371 2.770620 37 H 3.275109 6.411633 7.883350 10.192937 3.500308 38 H 3.765294 1.996142 4.086632 9.639110 1.934735 39 H 5.243136 3.552166 4.839645 11.457838 2.711172 40 H 7.577119 5.915350 5.373660 15.021291 4.726319 41 H 7.552831 5.227859 5.582010 13.926093 4.710897 42 H 6.366243 3.227667 2.152016 12.879502 3.923521 43 H 3.356132 7.347511 8.724731 7.732910 5.806318 44 H 7.160551 2.101074 2.149842 11.988130 4.924119 45 H 4.091035 8.424275 10.120927 5.633836 7.123534 46 H 2.468034 5.638068 7.807840 5.651742 4.735008 47 H 5.836209 9.791435 11.655583 3.490586 8.895306 48 H 4.853907 7.547482 9.735242 3.492851 7.144982 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526252 2.528756 0.000000 14 C 1.532114 3.909994 3.078110 0.000000 15 C 1.507329 2.897081 3.869495 2.494696 0.000000 16 C 3.169944 3.087173 1.393689 3.847567 4.491770 17 C 3.562863 3.641474 1.394819 3.623487 4.909770 18 C 3.672237 4.402779 5.887659 4.292492 2.217508 19 C 4.449365 4.387759 2.448824 4.869612 5.830853 20 C 4.740698 4.801026 2.438337 4.686300 6.165439 21 C 4.828551 2.528758 3.455028 6.032540 5.410086 22 C 3.915560 4.544751 6.179273 4.770780 2.436449 23 C 5.074579 5.075572 2.792875 5.197090 6.527615 24 C 4.939419 5.511982 7.017434 5.350466 3.585203 25 C 5.612329 3.474293 4.081725 6.530762 6.170850 26 C 6.159587 6.691772 8.323207 6.587697 4.722709 27 C 5.221373 5.696032 7.002979 5.436116 4.123587 28 C 7.352497 7.803625 9.419783 7.672014 5.972101 29 C 6.582598 6.965237 8.270766 6.703730 5.508379 30 C 7.535453 7.923758 9.398112 7.723669 6.301569 31 C 8.916109 9.246821 10.699513 9.037519 7.718825 32 H 1.093566 2.823433 2.632580 2.150535 2.110573 33 H 2.842562 1.091703 3.462093 4.180640 2.622265 34 H 2.744913 1.089057 2.864845 4.224336 3.064515 35 H 2.166401 4.186605 3.544979 1.090471 2.752860 36 H 2.171144 4.246146 2.707709 1.092585 3.447078 37 H 2.163944 4.705921 4.019982 1.092507 2.726523 38 H 3.223697 2.422519 2.716317 3.776986 3.753579 39 H 3.747119 3.882960 2.129605 3.621578 4.933985 40 H 5.163910 5.067192 3.424240 5.653254 6.474374 41 H 5.620679 5.709983 3.422457 5.386040 7.020782 42 H 4.985380 2.864711 3.750255 6.271213 5.563172 43 H 4.950675 5.415573 7.178691 5.814338 3.496194 44 H 6.468053 4.457378 4.879939 7.254387 7.021522 45 H 6.339448 6.911462 8.605120 6.862609 4.847034 46 H 4.575702 5.048175 6.140494 4.718303 3.721259 47 H 8.288940 8.730209 10.411785 8.629137 6.866646 48 H 7.048927 7.364343 8.505934 7.056885 6.141199 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627967 6.794390 0.000000 19 C 1.383785 2.782825 7.989661 0.000000 20 C 2.755757 1.390590 8.133053 2.424285 0.000000 21 C 3.503125 4.153013 6.830214 4.224682 4.786051 22 C 6.652386 7.277871 1.367467 8.007326 8.547400 23 C 2.365087 2.384347 8.633149 1.386048 1.385025 24 C 7.896798 7.766719 1.475716 9.250552 9.139626 25 C 4.675768 4.180464 7.306994 5.288279 4.842658 26 C 9.120814 9.131341 2.510309 10.486275 10.498648 27 C 8.067670 7.524256 2.483249 9.374596 8.902688 28 C 10.308930 10.119090 3.780646 11.667213 11.499402 29 C 9.385735 8.689199 3.762904 10.674524 10.056094 30 C 10.429293 9.923372 4.269876 11.754468 11.300950 31 C 11.776648 11.142497 5.705295 13.086854 12.509675 32 H 2.753431 3.844324 4.310442 3.981216 4.814152 33 H 4.137566 4.473236 3.609987 5.461310 5.725486 34 H 2.924517 4.163915 4.685058 4.205074 5.162257 35 H 4.573152 3.832826 4.106376 5.595516 4.991230 36 H 3.389141 2.998900 5.355535 4.175106 3.850425 37 H 4.567134 4.625702 4.322653 5.534442 5.580564 38 H 3.998042 2.878849 4.908502 5.047147 4.192688 39 H 3.350037 1.083006 6.583918 3.865787 2.146102 40 H 2.151686 3.865191 8.644958 1.082420 3.409505 41 H 3.838781 2.163384 8.899940 3.399324 1.083099 42 H 3.403196 4.637602 7.079739 4.051948 5.151350 43 H 7.569218 8.314962 2.211930 8.913810 9.571533 44 H 5.560404 4.719842 8.034841 6.055909 5.273239 45 H 9.259951 9.533219 2.740588 10.625851 10.873233 46 H 7.289233 6.552373 2.671270 8.554088 7.922535 47 H 11.249156 11.154619 4.655520 12.615055 12.532636 48 H 9.710401 8.759410 4.630188 10.945411 10.094100 21 22 23 24 25 21 C 0.000000 22 C 6.879724 0.000000 23 C 4.794244 8.841029 0.000000 24 C 7.831687 2.538568 9.780699 0.000000 25 C 2.090242 7.712177 5.337694 8.008303 0.000000 26 C 8.956351 3.033330 11.088178 1.400292 9.210077 27 C 7.899082 3.763336 9.717078 1.400087 7.713736 28 C 9.984884 4.413439 12.185815 2.421514 10.026718 29 C 9.045051 4.946591 10.946903 2.421522 8.666587 30 C 10.026014 5.209402 12.123471 2.794358 9.781391 31 C 11.257000 6.620915 13.394924 4.229801 10.860546 32 H 4.832036 4.222211 4.842537 5.693606 5.970135 33 H 3.240703 3.837321 6.111863 4.603672 3.883707 34 H 2.645463 4.506827 5.150962 5.941780 4.135718 35 H 6.340946 4.877891 5.741586 4.913146 6.511709 36 H 6.021085 5.792351 4.342324 6.410442 6.494735 37 H 6.910484 4.659009 5.957928 5.393337 7.551693 38 H 3.707473 5.653480 5.091709 5.580989 3.188964 39 H 4.605837 7.257926 3.369882 7.385669 4.197506 40 H 4.711230 8.512581 2.161109 9.970309 6.014895 41 H 5.593931 9.417494 2.143793 9.809650 5.321462 42 H 1.080347 6.925075 4.875331 8.200761 3.149628 43 H 7.618099 1.079845 9.810924 2.943214 8.516112 44 H 3.134324 8.550974 5.900627 8.600377 1.080344 45 H 9.173216 2.746522 11.342641 2.161853 9.651720 46 H 7.210064 4.023726 8.801601 2.145956 6.906199 47 H 10.885151 5.077515 13.182004 3.404453 10.989041 48 H 9.312390 5.884859 11.087665 3.404658 8.695685 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454035 2.454726 1.435444 32 H 6.805044 6.145934 8.074118 7.524362 8.389760 33 H 5.744753 4.810691 6.817070 6.047993 6.948013 34 H 7.008041 6.345500 8.214026 7.654698 8.499821 35 H 6.208002 4.753266 7.158066 5.933567 7.041443 36 H 7.668579 6.415691 8.736024 7.653723 8.731082 37 H 6.494390 5.650608 7.607806 6.897234 7.785087 38 H 6.940087 5.166844 7.779493 6.241397 7.477352 39 H 8.778620 6.965425 9.658679 8.037768 9.330821 40 H 11.148110 10.201857 12.377762 11.529004 12.553617 41 H 11.191353 9.445575 12.119482 10.520473 11.815843 42 H 9.257227 8.434499 10.368273 9.638392 10.542338 43 H 2.931366 4.299549 4.260164 5.300612 5.284872 44 H 9.805625 8.155470 10.514859 8.988992 10.142711 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261763 3.316123 0.000000 34 H 9.863777 2.595875 1.778730 0.000000 35 H 8.290713 3.058536 4.274442 4.726638 0.000000 36 H 10.018350 2.494292 4.741463 4.533669 1.776111 37 H 9.103973 2.475914 4.896141 4.856739 1.774528 38 H 8.643480 4.034868 2.566635 3.477957 3.475486 39 H 10.481058 4.297684 4.508463 4.620047 3.511438 40 H 13.912675 4.513628 6.141318 4.679877 6.473331 41 H 12.961093 5.788882 6.573285 6.162822 5.544997 42 H 11.821763 4.754451 3.634870 2.541872 6.739229 43 H 6.625170 5.158063 4.668440 5.281205 5.936030 44 H 11.126462 6.907389 4.773586 5.187333 7.119395 45 H 4.584070 6.830938 6.002457 7.062425 6.641835 46 H 4.598855 5.583473 4.264762 5.810346 3.948701 47 H 2.674808 8.949361 7.732886 9.072837 8.159118 48 H 2.675666 8.055527 6.498038 8.157924 6.177760 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975369 4.812363 0.000000 39 H 3.135355 4.678218 2.401712 0.000000 40 H 4.986878 6.192080 6.023744 4.948128 0.000000 41 H 4.510852 6.278302 4.741083 2.495395 4.297308 42 H 6.247458 7.042219 4.523972 5.261187 4.306492 43 H 6.831427 5.626115 6.641811 8.315981 9.351588 44 H 7.182064 8.308150 3.713294 4.573596 6.813148 45 H 7.950675 6.658834 7.493783 9.290988 11.200005 46 H 5.620721 5.092375 4.207771 5.937762 9.433579 47 H 9.705367 8.495270 8.826157 10.719875 13.288439 48 H 7.922207 7.343368 6.295814 8.002677 11.857123 41 42 43 44 45 41 H 0.000000 42 H 6.049595 0.000000 43 H 10.460684 7.595455 0.000000 44 H 5.553254 4.165320 9.357851 0.000000 45 H 11.635329 9.351994 2.297324 10.328870 0.000000 46 H 8.421676 7.814549 4.764748 7.318270 4.294074 47 H 13.172883 11.222033 4.718020 11.487198 2.455937 48 H 10.455777 9.999503 6.316574 8.894835 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479676 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833378 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6017227716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5595838265 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 2233 2077. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000271 -0.000002905 -0.000001973 2 9 0.000000252 -0.000001920 -0.000000339 3 9 -0.000000456 0.000001556 0.000000095 4 8 -0.000000241 0.000001380 0.000000382 5 7 -0.000000255 -0.000000859 0.000002410 6 7 -0.000000227 -0.000000464 -0.000000968 7 7 -0.000000014 0.000000300 0.000003126 8 7 0.000000112 -0.000000765 0.000004172 9 7 -0.000000606 0.000001550 -0.000000055 10 6 0.000000097 0.000000133 0.000000338 11 6 0.000000158 -0.000000255 -0.000001426 12 6 0.000000286 -0.000001109 0.000000963 13 6 -0.000000161 0.000000524 0.000000083 14 6 -0.000000157 0.000000924 -0.000002567 15 6 0.000000321 -0.000000834 -0.000001632 16 6 0.000000264 -0.000000456 -0.000000083 17 6 -0.000000327 0.000001982 0.000000272 18 6 0.000000144 -0.000001083 -0.000001430 19 6 -0.000000368 -0.000000195 -0.000000481 20 6 -0.000000416 0.000002236 0.000000412 21 6 0.000000602 -0.000001258 0.000003484 22 6 0.000000484 -0.000002638 -0.000001637 23 6 0.000000303 0.000001189 0.000000448 24 6 0.000000152 -0.000000704 -0.000001166 25 6 0.000000026 0.000000546 0.000004948 26 6 0.000000185 -0.000001208 -0.000001592 27 6 -0.000000169 0.000000706 -0.000000550 28 6 -0.000000128 -0.000000894 -0.000001106 29 6 -0.000000263 0.000001286 -0.000000236 30 6 -0.000000328 0.000000510 -0.000000569 31 6 0.000000631 0.000001494 -0.000000685 32 1 0.000000208 -0.000001273 -0.000001775 33 1 0.000000175 -0.000001150 0.000001368 34 1 0.000000239 -0.000002114 0.000000754 35 1 -0.000000308 0.000001755 -0.000002174 36 1 -0.000000281 0.000001395 -0.000002575 37 1 -0.000000114 0.000000561 -0.000003677 38 1 -0.000000138 0.000001549 0.000001540 39 1 -0.000000368 0.000002778 0.000000590 40 1 0.000000241 -0.000001058 -0.000000293 41 1 -0.000000485 0.000003413 0.000000619 42 1 0.000000209 -0.000002355 0.000003005 43 1 0.000000532 -0.000003537 -0.000001793 44 1 -0.000000146 0.000001276 0.000005317 45 1 0.000000334 -0.000002433 -0.000001863 46 1 -0.000000184 0.000001353 -0.000000304 47 1 0.000000240 -0.000001365 -0.000001473 48 1 -0.000000326 0.000002439 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005317 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000515 RMS 0.000000094 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 2.09D-11 DEPred=-3.63D-12 R=-5.76D+00 Trust test=-5.76D+00 RLast= 9.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.86878749D-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: 0.04991 0.95009 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 -0.00000 0.00000 3.24297 R3 2.55662 0.00000 -0.00000 0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 -0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 0.00000 -0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 -0.00000 0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 -0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 -0.00000 0.00000 2.06302 R23 2.05802 -0.00000 -0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 -0.00000 0.00000 -0.00000 2.63369 R25 2.63583 0.00000 0.00000 -0.00000 0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 0.00000 -0.00000 2.04658 R32 2.58414 0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61925 -0.00000 -0.00000 0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 0.00000 -0.00000 0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 -0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 0.00000 0.00000 2.64617 R41 2.64578 0.00000 -0.00000 0.00000 0.00000 2.64578 R42 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 0.00000 -0.00000 2.61830 R44 2.04917 0.00000 0.00000 -0.00000 0.00000 2.04917 R45 2.61912 0.00000 0.00000 -0.00000 0.00000 2.61912 R46 2.04757 -0.00000 -0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 0.00000 -0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 0.00000 -0.00000 0.00000 -0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 -0.00000 0.00000 0.00000 2.71260 A1 1.56136 0.00000 0.00000 -0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 -0.00000 0.00000 1.87569 A3 2.09721 -0.00000 -0.00000 0.00000 0.00000 2.09721 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 0.00000 0.00000 -0.00000 0.00000 2.26821 A6 1.95297 0.00000 0.00000 -0.00000 0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 0.00000 -0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 0.00000 -0.00000 0.00000 -0.00000 1.87538 A10 1.90163 0.00000 0.00000 -0.00000 0.00000 1.90163 A11 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 0.00000 -0.00000 0.00000 1.92490 A13 1.91008 0.00000 0.00000 -0.00000 0.00000 1.91008 A14 1.92177 -0.00000 -0.00000 0.00000 -0.00000 1.92177 A15 1.94445 0.00000 -0.00000 0.00000 -0.00000 1.94445 A16 1.95992 -0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85630 0.00000 0.00000 -0.00000 0.00000 1.85630 A18 1.92548 0.00000 0.00000 -0.00000 0.00000 1.92548 A19 1.89944 -0.00000 -0.00000 0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 -0.00000 0.00000 -0.00000 1.87472 A21 1.93250 0.00000 0.00000 -0.00000 0.00000 1.93250 A22 1.89715 -0.00000 -0.00000 0.00000 0.00000 1.89715 A23 1.87827 -0.00000 -0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 0.00000 0.00000 -0.00000 0.00000 1.89912 A25 1.94837 -0.00000 -0.00000 0.00000 -0.00000 1.94837 A26 1.90769 0.00000 -0.00000 0.00000 0.00000 1.90769 A27 2.14558 -0.00000 -0.00000 0.00000 -0.00000 2.14558 A28 2.10632 0.00000 -0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 -0.00000 0.00000 -0.00000 0.00000 2.03128 A30 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 0.00000 -0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 -0.00000 -0.00000 0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 -0.00000 0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 -0.00000 0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.773607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758883 -1.708876 2.595364 2 9 0 -3.549900 -0.981870 1.771360 3 9 0 -6.992975 -0.952893 -1.393279 4 8 0 -0.814895 0.231204 -1.270364 5 7 0 -2.111730 2.017691 0.699443 6 7 0 1.553706 -1.055948 0.250850 7 7 0 -1.844002 2.724645 -0.423012 8 7 0 -3.651465 3.571101 0.627010 9 7 0 8.626132 1.001713 -1.667491 10 6 0 -1.512632 -0.224613 -0.138026 11 6 0 -0.879756 -1.584675 0.284821 12 6 0 -1.359979 0.815567 0.999495 13 6 0 -2.998399 -0.432616 -0.467550 14 6 0 -0.817422 -2.562686 -0.892881 15 6 0 0.487348 -1.413739 0.896254 16 6 0 -3.943223 -0.796313 0.490260 17 6 0 -3.470652 -0.255245 -1.767949 18 6 0 2.655984 -0.987364 1.076715 19 6 0 -5.286858 -0.977081 0.213076 20 6 0 -4.810286 -0.426551 -2.099272 21 6 0 -3.195488 2.528520 1.301681 22 6 0 2.413456 -1.305268 2.384417 23 6 0 -5.696580 -0.784501 -1.096950 24 6 0 3.950457 -0.574593 0.500784 25 6 0 -2.794224 3.643732 -0.420062 26 6 0 5.148900 -0.723933 1.209480 27 6 0 3.985172 -0.018222 -0.783541 28 6 0 6.353256 -0.318230 0.657521 29 6 0 5.184390 0.388956 -1.346579 30 6 0 6.374174 0.241651 -0.625177 31 6 0 7.619622 0.661807 -1.202086 32 1 0 -1.533293 -2.001978 1.055948 33 1 0 -0.304795 1.077917 1.097338 34 1 0 -1.724110 0.427685 1.949759 35 1 0 -0.155895 -2.177018 -1.669264 36 1 0 -1.812399 -2.713202 -1.318448 37 1 0 -0.436368 -3.529169 -0.554827 38 1 0 -1.006737 1.179338 -1.369364 39 1 0 -2.756414 0.018051 -2.534810 40 1 0 -5.984389 -1.255953 0.992379 41 1 0 -5.164699 -0.286461 -3.113112 42 1 0 -3.603697 2.118380 2.213985 43 1 0 3.097930 -1.312028 3.219590 44 1 0 -2.863462 4.390517 -1.197662 45 1 0 5.150322 -1.171873 2.197012 46 1 0 3.058062 0.092245 -1.333360 47 1 0 7.277065 -0.438507 1.211743 48 1 0 5.203464 0.821503 -2.340446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446699 0.000000 3 F 8.750548 4.676596 0.000000 4 O 4.602666 4.266602 6.291730 0.000000 5 N 5.071710 3.494954 6.085262 2.958624 0.000000 6 N 2.560235 5.325809 8.703996 3.095339 4.804573 7 N 5.961687 4.632883 6.401377 2.827422 1.353280 8 N 7.155679 4.695678 5.976100 4.775047 2.188404 9 N 9.349483 12.806875 15.743322 9.480737 11.042476 10 C 3.851523 2.893036 5.669234 1.405986 2.467428 11 C 2.835342 3.114939 6.370763 2.391699 3.829715 12 C 3.661855 2.936377 6.370515 2.406420 1.449229 13 C 5.012728 2.370349 4.133316 2.419268 2.855181 14 C 3.921936 4.130812 6.401507 2.819277 5.019023 15 C 1.745798 4.153516 7.836427 3.015942 4.309136 16 C 5.232019 1.352905 3.587928 3.733902 3.364037 17 C 6.248240 3.613997 3.610243 2.745409 3.619521 18 C 2.534929 6.244642 9.960144 4.363563 5.648344 19 C 6.539250 2.333515 2.343459 4.864052 4.391656 20 C 7.395918 4.108375 2.353634 4.133144 4.592312 21 C 5.938534 3.559360 5.814118 4.190501 1.340958 22 C 1.716103 6.003503 10.142786 5.112770 5.861612 23 C 7.494041 3.588090 1.340451 4.989246 4.891877 24 C 3.982463 7.618110 11.112574 5.147315 6.596174 25 C 7.097026 5.173932 6.301240 4.035605 2.088803 26 C 4.707763 8.720743 12.419819 6.529070 7.777749 27 C 4.968324 8.014577 11.034722 4.831133 6.596695 28 C 6.081624 9.987671 13.517784 7.443185 8.781474 29 C 6.286886 9.374889 12.251162 6.001843 7.750636 30 C 6.760764 10.282394 13.442380 7.217969 8.770376 31 C 8.192101 11.674815 14.702783 8.445778 10.007670 32 H 2.776649 2.370473 6.075148 3.303774 4.076693 33 H 3.337919 3.902273 7.420184 2.565763 2.075214 34 H 3.338705 2.313478 6.390840 3.351786 2.059529 35 H 4.386687 4.978509 6.951282 2.528425 5.199197 36 H 4.789372 3.945039 5.471988 3.109156 5.151973 37 H 3.829594 4.646931 7.094315 3.846515 5.928549 38 H 5.213277 4.582864 6.354685 0.972400 2.490744 39 H 6.454321 4.491387 4.493804 2.326747 3.856756 40 H 6.945964 2.570733 2.607769 5.835693 5.079375 41 H 8.348579 5.191265 2.597027 4.752314 5.400491 42 H 5.815964 3.132149 5.825143 4.845569 2.128366 43 H 2.453220 6.811756 11.101077 6.152353 6.676730 44 H 8.044316 6.176473 6.755973 4.637003 3.129602 45 H 4.442048 8.712700 12.664825 7.040961 8.071768 46 H 4.895420 7.379578 10.105407 3.875961 5.879318 47 H 6.783432 10.855026 14.514985 8.490535 9.718273 48 H 7.107696 9.837707 12.361178 6.141186 8.011483 6 7 8 9 10 6 N 0.000000 7 N 5.127514 0.000000 8 N 6.974589 2.255207 0.000000 9 N 7.611386 10.683676 12.751701 0.000000 10 C 3.200746 2.981467 4.423498 10.326552 0.000000 11 C 2.490471 4.472252 5.863574 10.043049 1.558557 12 C 3.542965 2.429482 3.603141 10.337789 1.548945 13 C 4.650409 3.361980 4.201703 11.773991 1.536019 14 C 3.033254 5.406525 6.925693 10.123520 2.553372 15 C 1.296797 4.929693 6.484666 8.868314 2.546306 16 C 5.508263 4.199754 4.379284 12.879342 2.574753 17 C 5.473651 3.651655 4.517681 12.162327 2.547829 18 C 1.379048 6.023127 7.795239 6.865112 4.408485 19 C 6.841123 5.095158 4.850959 14.178273 3.864487 20 C 6.813194 4.640983 4.975610 13.519013 3.842108 21 C 6.042144 2.199896 1.322903 12.284047 3.533342 22 C 2.313749 6.499831 7.978140 7.767719 4.790062 23 C 7.379492 5.254584 5.111340 14.444935 4.328791 24 C 2.457353 6.731577 8.659789 5.389628 5.511434 25 C 6.437516 1.321988 1.355175 11.788166 4.084864 26 C 3.735588 7.966078 9.809843 4.831766 6.814770 27 C 2.838814 6.452330 8.555180 4.833234 5.539416 28 C 4.872914 8.810317 10.734164 3.509116 7.906570 29 C 4.221539 7.463693 9.596533 3.510561 6.832801 30 C 5.068342 8.587464 10.637981 2.595271 7.915580 31 C 6.469702 9.717121 11.783336 1.159827 9.236668 32 H 3.327569 4.962341 5.977445 10.938610 2.141267 33 H 2.953634 2.718885 4.199688 9.349414 2.163696 34 H 3.978887 3.304609 3.917324 10.979140 2.197513 35 H 2.804705 5.331899 7.108640 9.339611 2.827952 36 H 4.066922 5.511168 6.830770 11.085367 2.770619 37 H 3.275108 6.411630 7.883364 10.192929 3.500308 38 H 3.765298 1.996138 4.086640 9.639118 1.934735 39 H 5.243139 3.552159 4.839668 11.457844 2.711172 40 H 7.577120 5.915344 5.373684 15.021294 4.726319 41 H 7.552835 5.227851 5.582040 13.926099 4.710897 42 H 6.366245 3.227668 2.152016 12.879500 3.923535 43 H 3.356132 7.347514 8.724721 7.732915 5.806318 44 H 7.160555 2.101074 2.149842 11.988140 4.924124 45 H 4.091042 8.424247 10.120878 5.633837 7.123528 46 H 2.468027 5.638128 7.807896 5.651741 4.735025 47 H 5.836213 9.791415 11.655541 3.490588 8.895302 48 H 4.853902 7.547535 9.735289 3.492850 7.144995 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909993 3.078111 0.000000 15 C 1.507330 2.897081 3.869496 2.494696 0.000000 16 C 3.169945 3.087171 1.393689 3.847569 4.491770 17 C 3.562863 3.641472 1.394819 3.623487 4.909771 18 C 3.672238 4.402781 5.887660 4.292493 2.217508 19 C 4.449367 4.387757 2.448824 4.869615 5.830854 20 C 4.740699 4.801024 2.438337 4.686301 6.165440 21 C 4.828560 2.528758 3.455047 6.032552 5.410088 22 C 3.915560 4.544751 6.179272 4.770781 2.436449 23 C 5.074580 5.075569 2.792874 5.197093 6.527616 24 C 4.939419 5.511986 7.017437 5.350465 3.585204 25 C 5.612334 3.474294 4.081734 6.530768 6.170852 26 C 6.159591 6.691760 8.323207 6.587710 4.722712 27 C 5.221369 5.696056 7.002987 5.436098 4.123584 28 C 7.352500 7.803617 9.419784 7.672024 5.972103 29 C 6.582595 6.965259 8.270775 6.703714 5.508377 30 C 7.535453 7.923765 9.398117 7.723666 6.301570 31 C 8.916109 9.246829 10.699518 9.037515 7.718825 32 H 1.093567 2.823435 2.632581 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180640 2.622265 34 H 2.744913 1.089057 2.864841 4.224336 3.064517 35 H 2.166401 4.186604 3.544980 1.090471 2.752861 36 H 2.171144 4.246145 2.707710 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223697 2.422519 2.716317 3.776985 3.753580 39 H 3.747118 3.882959 2.129605 3.621577 4.933986 40 H 5.163911 5.067190 3.424239 5.653257 6.474374 41 H 5.620680 5.709981 3.422457 5.386041 7.020784 42 H 4.985393 2.864713 3.750280 6.271231 5.563176 43 H 4.950675 5.415573 7.178690 5.814339 3.496194 44 H 6.468057 4.457379 4.879947 7.254392 7.021524 45 H 6.339457 6.911438 8.605117 6.862635 4.847039 46 H 4.575695 5.048217 6.140507 4.718268 3.721255 47 H 8.288945 8.730193 10.411783 8.629154 6.866649 48 H 7.048921 7.364375 8.505945 7.056858 6.141196 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627968 6.794393 0.000000 19 C 1.383786 2.782825 7.989662 0.000000 20 C 2.755757 1.390590 8.133055 2.424285 0.000000 21 C 3.503146 4.153034 6.830210 4.224704 4.786074 22 C 6.652385 7.277871 1.367467 8.007325 8.547401 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896800 7.766723 1.475716 9.250554 9.139629 25 C 4.675776 4.180475 7.306993 5.288289 4.842670 26 C 9.120812 9.131343 2.510309 10.486274 10.498650 27 C 8.067678 7.524263 2.483250 9.374603 8.902694 28 C 10.308929 10.119093 3.780646 11.667213 11.499405 29 C 9.385742 8.689206 3.762905 10.674531 10.056100 30 C 10.429297 9.923377 4.269877 11.754472 11.300955 31 C 11.776652 11.142503 5.705296 13.086858 12.509680 32 H 2.753433 3.844324 4.310442 3.981218 4.814153 33 H 4.137564 4.473236 3.609989 5.461308 5.725486 34 H 2.924511 4.163911 4.685061 4.205069 5.162253 35 H 4.573154 3.832827 4.106378 5.595519 4.991232 36 H 3.389143 2.998900 5.355536 4.175110 3.850426 37 H 4.567137 4.625703 4.322654 5.534445 5.580566 38 H 3.998042 2.878849 4.908505 5.047146 4.192687 39 H 3.350037 1.083006 6.583921 3.865787 2.146102 40 H 2.151686 3.865191 8.644958 1.082420 3.409506 41 H 3.838781 2.163384 8.899943 3.399324 1.083099 42 H 3.403225 4.637628 7.079734 4.051980 5.151380 43 H 7.569216 8.314962 2.211930 8.913808 9.571533 44 H 5.560410 4.719852 8.034841 6.055917 5.273249 45 H 9.259946 9.533221 2.740589 10.625848 10.873236 46 H 7.289246 6.552383 2.671270 8.554099 7.922542 47 H 11.249152 11.154621 4.655520 12.615052 12.532638 48 H 9.710412 8.759419 4.630188 10.945420 10.094107 21 22 23 24 25 21 C 0.000000 22 C 6.879716 0.000000 23 C 4.794268 8.841029 0.000000 24 C 7.831684 2.538569 9.780702 0.000000 25 C 2.090242 7.712174 5.337705 8.008305 0.000000 26 C 8.956325 3.033328 11.088179 1.400292 9.210055 27 C 7.899108 3.763341 9.717084 1.400087 7.713768 28 C 9.984860 4.413439 12.185817 2.421515 10.026700 29 C 9.045074 4.946595 10.946910 2.421522 8.666619 30 C 10.026014 5.209404 12.123475 2.794359 9.781397 31 C 11.257001 6.620918 13.394928 4.229802 10.860554 32 H 4.832049 4.222210 4.842539 5.693605 5.970142 33 H 3.240696 3.837320 6.111861 4.603676 3.883705 34 H 2.645461 4.506829 5.150956 5.941785 4.135717 35 H 6.340957 4.877893 5.741588 4.913145 6.511714 36 H 6.021101 5.792352 4.342327 6.410442 6.494742 37 H 6.910497 4.659011 5.957930 5.393335 7.551699 38 H 3.707479 5.653481 5.091709 5.580994 3.188969 39 H 4.605856 7.257928 3.369882 7.385673 4.197517 40 H 4.711250 8.512579 2.161110 9.970310 6.014903 41 H 5.593953 9.417495 2.143793 9.809654 5.321474 42 H 1.080347 6.925066 4.875363 8.200756 3.149627 43 H 7.618090 1.079845 9.810922 2.943216 8.516108 44 H 3.134324 8.550971 5.900636 8.600380 1.080344 45 H 9.173171 2.746516 11.342641 2.161853 9.651680 46 H 7.210115 4.023733 8.801609 2.145956 6.906259 47 H 10.885113 5.077512 13.182004 3.404453 10.989009 48 H 9.312432 5.884864 11.087673 3.404658 8.695738 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805047 6.145930 8.074119 7.524358 8.389760 33 H 5.744739 4.810721 6.817060 6.048021 6.948022 34 H 7.008032 6.345523 8.214020 7.654720 8.499830 35 H 6.208017 4.753245 7.158077 5.933548 7.041440 36 H 7.668591 6.415674 8.736033 7.653708 8.731080 37 H 6.494408 5.650582 7.607819 6.897209 7.785082 38 H 6.940082 5.166865 7.779491 6.241417 7.477360 39 H 8.778623 6.965431 9.658683 8.037775 9.330826 40 H 11.148107 10.201863 12.377760 11.529011 12.553620 41 H 11.191358 9.445580 12.119487 10.520479 11.815849 42 H 9.257198 8.434522 10.368248 9.638413 10.542336 43 H 2.931361 4.299557 4.260162 5.300619 5.284877 44 H 9.805604 8.155505 10.514842 8.989026 10.142719 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261773 3.316124 0.000000 34 H 9.863787 2.595876 1.778730 0.000000 35 H 8.290709 3.058536 4.274443 4.726638 0.000000 36 H 10.018346 2.494292 4.741463 4.533668 1.776111 37 H 9.103966 2.475914 4.896142 4.856740 1.774528 38 H 8.643489 4.034869 2.566638 3.477957 3.475485 39 H 10.481064 4.297683 4.508465 4.620044 3.511438 40 H 13.912678 4.513630 6.141316 4.679870 6.473333 41 H 12.961100 5.788883 6.573286 6.162817 5.544999 42 H 11.821761 4.754469 3.634862 2.541871 6.739244 43 H 6.625175 5.158062 4.668439 5.281207 5.936032 44 H 11.126471 6.907394 4.773586 5.187332 7.119399 45 H 4.584070 6.830944 6.002427 7.062403 6.641863 46 H 4.598855 5.583467 4.264815 5.810384 3.948659 47 H 2.674809 8.949364 7.732867 9.072823 8.159137 48 H 2.675666 8.055521 6.498078 8.157956 6.177729 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975367 4.812362 0.000000 39 H 3.135353 4.678217 2.401712 0.000000 40 H 4.986882 6.192083 6.023743 4.948128 0.000000 41 H 4.510853 6.278303 4.741083 2.495395 4.297308 42 H 6.247480 7.042237 4.523979 5.261210 4.306523 43 H 6.831428 5.626117 6.641814 8.315982 9.351584 44 H 7.182070 8.308155 3.713298 4.573607 6.813155 45 H 7.950700 6.658870 7.493771 9.290991 11.200000 46 H 5.620689 5.092327 4.207809 5.937770 9.433590 47 H 9.705383 8.495293 8.826149 10.719879 13.288435 48 H 7.922181 7.343329 6.295843 8.002685 11.857133 41 42 43 44 45 41 H 0.000000 42 H 6.049624 0.000000 43 H 10.460685 7.595442 0.000000 44 H 5.553265 4.165320 9.357849 0.000000 45 H 11.635335 9.351946 2.297307 10.328830 0.000000 46 H 8.421682 7.814596 4.764759 7.318333 4.294074 47 H 13.172888 11.221993 4.718014 11.487166 2.455935 48 H 10.455783 9.999541 6.316584 8.894892 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833372 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6008606699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5587217941 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 -0.000001 0.000000 Rot= 1.000000 -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3367 3148. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3342 2933. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000406 -0.000002827 -0.000001871 2 9 0.000000255 -0.000001881 -0.000000461 3 9 -0.000000262 0.000001565 0.000000167 4 8 -0.000000172 0.000001406 0.000000463 5 7 0.000000127 -0.000000750 0.000002731 6 7 0.000000159 -0.000000291 -0.000001297 7 7 -0.000000012 0.000000485 0.000003289 8 7 0.000000051 -0.000000726 0.000004461 9 7 -0.000000232 0.000001684 -0.000000185 10 6 -0.000000046 0.000000155 0.000000073 11 6 0.000000049 -0.000000353 -0.000001484 12 6 0.000000151 -0.000001096 0.000001135 13 6 -0.000000142 0.000000486 0.000000106 14 6 -0.000000162 0.000000942 -0.000002530 15 6 -0.000000034 -0.000001040 -0.000001421 16 6 0.000000126 -0.000000523 -0.000000133 17 6 -0.000000256 0.000001914 0.000000390 18 6 0.000000234 -0.000001198 -0.000001303 19 6 0.000000030 -0.000000194 -0.000000103 20 6 -0.000000304 0.000002285 0.000000372 21 6 0.000000273 -0.000001390 0.000003327 22 6 0.000000369 -0.000002583 -0.000001780 23 6 -0.000000178 0.000001176 0.000000134 24 6 0.000000058 -0.000000637 -0.000001172 25 6 -0.000000004 0.000000508 0.000004482 26 6 0.000000104 -0.000001343 -0.000001524 27 6 -0.000000090 0.000000728 -0.000000474 28 6 0.000000122 -0.000000845 -0.000001214 29 6 -0.000000272 0.000001394 -0.000000295 30 6 -0.000000125 0.000000567 -0.000000625 31 6 -0.000000123 0.000001223 -0.000000382 32 1 0.000000166 -0.000001172 -0.000001807 33 1 0.000000211 -0.000001209 0.000001299 34 1 0.000000333 -0.000002099 0.000000808 35 1 -0.000000280 0.000001773 -0.000002221 36 1 -0.000000227 0.000001412 -0.000002547 37 1 -0.000000117 0.000000569 -0.000003634 38 1 -0.000000191 0.000001412 0.000001555 39 1 -0.000000388 0.000002761 0.000000578 40 1 0.000000138 -0.000001038 -0.000000319 41 1 -0.000000493 0.000003384 0.000000597 42 1 0.000000381 -0.000002373 0.000002935 43 1 0.000000480 -0.000003539 -0.000001819 44 1 -0.000000133 0.000001294 0.000005288 45 1 0.000000346 -0.000002482 -0.000001974 46 1 -0.000000188 0.000001422 -0.000000263 47 1 0.000000200 -0.000001432 -0.000001532 48 1 -0.000000339 0.000002477 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005288 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000038 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 1.82D-12 DEPred=-5.77D-11 R=-3.15D-02 Trust test=-3.15D-02 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-3.23009458D-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: 0.72582 0.27418 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 -0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 -0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 -0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 -0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 -0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 0.00000 2.92708 R18 2.90266 0.00000 -0.00000 0.00000 0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 0.00000 -0.00000 2.89528 R20 2.84844 0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 -0.00000 0.00000 0.00000 2.06302 R23 2.05802 -0.00000 -0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 -0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 0.00000 -0.00000 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D115 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D117 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.469202D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708870 2.595366 2 9 0 -3.549899 -0.981876 1.771360 3 9 0 -6.992975 -0.952895 -1.393278 4 8 0 -0.814895 0.231204 -1.270363 5 7 0 -2.111732 2.017693 0.699441 6 7 0 1.553707 -1.055946 0.250851 7 7 0 -1.843998 2.724648 -0.423012 8 7 0 -3.651474 3.571096 0.626996 9 7 0 8.626134 1.001708 -1.667493 10 6 0 -1.512632 -0.224612 -0.138024 11 6 0 -0.879755 -1.584674 0.284825 12 6 0 -1.359981 0.815569 0.999495 13 6 0 -2.998399 -0.432617 -0.467549 14 6 0 -0.817421 -2.562686 -0.892877 15 6 0 0.487349 -1.413736 0.896257 16 6 0 -3.943222 -0.796318 0.490261 17 6 0 -3.470653 -0.255241 -1.767947 18 6 0 2.655985 -0.987361 1.076716 19 6 0 -5.286857 -0.977086 0.213077 20 6 0 -4.810287 -0.426548 -2.099269 21 6 0 -3.195497 2.528517 1.301670 22 6 0 2.413458 -1.305263 2.384418 23 6 0 -5.696580 -0.784503 -1.096948 24 6 0 3.950458 -0.574593 0.500784 25 6 0 -2.794224 3.643731 -0.420069 26 6 0 5.148903 -0.723945 1.209474 27 6 0 3.985171 -0.018209 -0.783536 28 6 0 6.353259 -0.318244 0.657515 29 6 0 5.184390 0.388968 -1.346575 30 6 0 6.374175 0.241649 -0.625177 31 6 0 7.619625 0.661804 -1.202087 32 1 0 -1.533291 -2.001976 1.055952 33 1 0 -0.304797 1.077920 1.097340 34 1 0 -1.724113 0.427688 1.949760 35 1 0 -0.155894 -2.177019 -1.669260 36 1 0 -1.812398 -2.713202 -1.318443 37 1 0 -0.436366 -3.529168 -0.554821 38 1 0 -1.006735 1.179339 -1.369361 39 1 0 -2.756416 0.018059 -2.534807 40 1 0 -5.984388 -1.255962 0.992379 41 1 0 -5.164701 -0.286455 -3.113109 42 1 0 -3.603711 2.118374 2.213971 43 1 0 3.097932 -1.312023 3.219591 44 1 0 -2.863459 4.390516 -1.197669 45 1 0 5.150325 -1.171896 2.197002 46 1 0 3.058060 0.092269 -1.333350 47 1 0 7.277070 -0.438532 1.211732 48 1 0 5.203463 0.821524 -2.340437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446698 0.000000 3 F 8.750549 4.676596 0.000000 4 O 4.602666 4.266602 6.291731 0.000000 5 N 5.071710 3.494961 6.085261 2.958624 0.000000 6 N 2.560235 5.325808 8.703997 3.095339 4.804574 7 N 5.961685 4.632892 6.401383 2.827423 1.353280 8 N 7.155682 4.695683 5.976088 4.775042 2.188404 9 N 9.349483 12.806877 15.743324 9.480739 11.042480 10 C 3.851523 2.893035 5.669235 1.405986 2.467428 11 C 2.835342 3.114935 6.370764 2.391699 3.829715 12 C 3.661856 2.936380 6.370514 2.406420 1.449229 13 C 5.012729 2.370349 4.133316 2.419268 2.855182 14 C 3.921936 4.130806 6.401508 2.819277 5.019023 15 C 1.745798 4.153514 7.836427 3.015942 4.309137 16 C 5.232019 1.352905 3.587928 3.733902 3.364041 17 C 6.248242 3.613997 3.610243 2.745409 3.619516 18 C 2.534929 6.244642 9.960145 4.363563 5.648346 19 C 6.539250 2.333515 2.343459 4.864052 4.391659 20 C 7.395920 4.108375 2.353634 4.133145 4.592308 21 C 5.938538 3.559364 5.814105 4.190497 1.340958 22 C 1.716103 6.003502 10.142787 5.112770 5.861614 23 C 7.494042 3.588090 1.340451 4.989247 4.891876 24 C 3.982462 7.618110 11.112575 5.147316 6.596178 25 C 7.097026 5.173940 6.301240 4.035602 2.088803 26 C 4.707763 8.720745 12.419820 6.529072 7.777759 27 C 4.968324 8.014576 11.034724 4.831133 6.596692 28 C 6.081624 9.987673 13.517785 7.443188 8.781483 29 C 6.286885 9.374889 12.251164 6.001843 7.750634 30 C 6.760763 10.282395 13.442382 7.217971 8.770380 31 C 8.192100 11.674816 14.702785 8.445780 10.007674 32 H 2.776649 2.370468 6.075150 3.303774 4.076694 33 H 3.337919 3.902275 7.420183 2.565763 2.075214 34 H 3.338708 2.313480 6.390838 3.351786 2.059529 35 H 4.386687 4.978504 6.951282 2.528426 5.199197 36 H 4.789372 3.945033 5.471989 3.109157 5.151973 37 H 3.829594 4.646924 7.094316 3.846516 5.928549 38 H 5.213274 4.582866 6.354688 0.972400 2.490742 39 H 6.454324 4.491387 4.493804 2.326747 3.856749 40 H 6.945964 2.570733 2.607769 5.835693 5.079379 41 H 8.348581 5.191265 2.597027 4.752315 5.400486 42 H 5.815970 3.132149 5.825123 4.845564 2.128366 43 H 2.453220 6.811756 11.101078 6.152353 6.676733 44 H 8.044315 6.176483 6.755976 4.637001 3.129602 45 H 4.442048 8.712702 12.664826 7.040963 8.071781 46 H 4.895419 7.379576 10.105408 3.875958 5.879307 47 H 6.783432 10.855029 14.514986 8.490538 9.718286 48 H 7.107695 9.837706 12.361180 6.141186 8.011476 6 7 8 9 10 6 N 0.000000 7 N 5.127513 0.000000 8 N 6.974590 2.255207 0.000000 9 N 7.611387 10.683676 12.751710 0.000000 10 C 3.200746 2.981469 4.423494 10.326554 0.000000 11 C 2.490471 4.472254 5.863571 10.043049 1.558557 12 C 3.542967 2.429482 3.603141 10.337793 1.548945 13 C 4.650410 3.361985 4.201696 11.773994 1.536020 14 C 3.033254 5.406528 6.925688 10.123520 2.553373 15 C 1.296797 4.929693 6.484666 8.868315 2.546306 16 C 5.508262 4.199763 4.379282 12.879344 2.574753 17 C 5.473652 3.651657 4.517665 12.162330 2.547829 18 C 1.379048 6.023126 7.795243 6.865112 4.408486 19 C 6.841123 5.095167 4.850955 14.178275 3.864487 20 C 6.813196 4.640986 4.975593 13.519015 3.842108 21 C 6.042146 2.199896 1.322903 12.284056 3.533338 22 C 2.313749 6.499829 7.978145 7.767718 4.790063 23 C 7.379492 5.254590 5.111329 14.444937 4.328791 24 C 2.457353 6.731576 8.659794 5.389628 5.511435 25 C 6.437515 1.321988 1.355175 11.788169 4.084863 26 C 3.735587 7.966083 9.809857 4.831766 6.814773 27 C 2.838815 6.452322 8.555177 4.833234 5.539416 28 C 4.872913 8.810322 10.734179 3.509116 7.906573 29 C 4.221540 7.463686 9.596531 3.510561 6.832802 30 C 5.068342 8.587464 10.637988 2.595271 7.915582 31 C 6.469702 9.717121 11.783344 1.159827 9.236670 32 H 3.327569 4.962343 5.977443 10.938610 2.141268 33 H 2.953636 2.718883 4.199690 9.349419 2.163696 34 H 3.978890 3.304609 3.917325 10.979146 2.197513 35 H 2.804705 5.331901 7.108635 9.339611 2.827952 36 H 4.066922 5.511172 6.830764 11.085367 2.770619 37 H 3.275107 6.411632 7.883359 10.192928 3.500308 38 H 3.765295 1.996139 4.086635 9.639118 1.934735 39 H 5.243142 3.552156 4.839648 11.457846 2.711172 40 H 7.577120 5.915354 5.373684 15.021296 4.726319 41 H 7.552837 5.227851 5.582019 13.926101 4.710898 42 H 6.366248 3.227668 2.152016 12.879512 3.923529 43 H 3.356132 7.347512 8.724728 7.732914 5.806319 44 H 7.160553 2.101074 2.149841 11.988141 4.924124 45 H 4.091040 8.424256 10.120897 5.633837 7.123531 46 H 2.468030 5.638113 7.807884 5.651741 4.735023 47 H 5.836212 9.791424 11.655561 3.490588 8.895305 48 H 4.853904 7.547523 9.735281 3.492850 7.144995 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909994 3.078111 0.000000 15 C 1.507329 2.897082 3.869496 2.494696 0.000000 16 C 3.169943 3.087172 1.393689 3.847566 4.491770 17 C 3.562866 3.641470 1.394819 3.623492 4.909773 18 C 3.672238 4.402784 5.887661 4.292492 2.217508 19 C 4.449366 4.387758 2.448824 4.869612 5.830853 20 C 4.740701 4.801022 2.438337 4.686305 6.165441 21 C 4.828558 2.528758 3.455039 6.032548 5.410089 22 C 3.915560 4.544753 6.179273 4.770781 2.436449 23 C 5.074581 5.075568 2.792875 5.197093 6.527617 24 C 4.939419 5.511989 7.017438 5.350465 3.585204 25 C 5.612333 3.474294 4.081734 6.530767 6.170851 26 C 6.159589 6.691768 8.323209 6.587705 4.722711 27 C 5.221371 5.696055 7.002988 5.436102 4.123586 28 C 7.352499 7.803625 9.419786 7.672020 5.972102 29 C 6.582597 6.965259 8.270775 6.703718 5.508378 30 C 7.535453 7.923769 9.398118 7.723665 6.301570 31 C 8.916110 9.246833 10.699520 9.037515 7.718825 32 H 1.093566 2.823435 2.632581 2.150535 2.110572 33 H 2.842562 1.091703 3.462093 4.180641 2.622265 34 H 2.744914 1.089057 2.864840 4.224336 3.064519 35 H 2.166401 4.186605 3.544980 1.090471 2.752860 36 H 2.171144 4.246145 2.707709 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223696 2.422518 2.716319 3.776986 3.753578 39 H 3.747122 3.882955 2.129605 3.621585 4.933988 40 H 5.163909 5.067191 3.424239 5.653253 6.474373 41 H 5.620683 5.709979 3.422457 5.386047 7.020786 42 H 4.985390 2.864713 3.750268 6.271224 5.563178 43 H 4.950675 5.415576 7.178691 5.814339 3.496194 44 H 6.468057 4.457379 4.879948 7.254392 7.021523 45 H 6.339454 6.911449 8.605119 6.862626 4.847037 46 H 4.575698 5.048210 6.140506 4.718279 3.721257 47 H 8.288943 8.730204 10.411785 8.629147 6.866648 48 H 7.048924 7.364372 8.505946 7.056865 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627968 6.794394 0.000000 19 C 1.383786 2.782825 7.989663 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503142 4.153019 6.830215 4.224698 4.786058 22 C 6.652385 7.277873 1.367467 8.007326 8.547402 23 C 2.365087 2.384347 8.633152 1.386048 1.385025 24 C 7.896800 7.766725 1.475716 9.250555 9.139631 25 C 4.675781 4.180469 7.306994 5.288294 4.842664 26 C 9.120813 9.131345 2.510309 10.486275 10.498652 27 C 8.067678 7.524265 2.483250 9.374603 8.902696 28 C 10.308931 10.119095 3.780646 11.667215 11.499407 29 C 9.385743 8.689208 3.762905 10.674532 10.056102 30 C 10.429298 9.923379 4.269876 11.754474 11.300957 31 C 11.776654 11.142505 5.705296 13.086860 12.509682 32 H 2.753431 3.844328 4.310442 3.981217 4.814156 33 H 4.137565 4.473235 3.609992 5.461309 5.725485 34 H 2.924512 4.163908 4.685065 4.205068 5.162250 35 H 4.573152 3.832831 4.106377 5.595517 4.991235 36 H 3.389139 2.998906 5.355536 4.175106 3.850431 37 H 4.567133 4.625707 4.322653 5.534442 5.580570 38 H 3.998045 2.878851 4.908503 5.047150 4.192690 39 H 3.350037 1.083006 6.583923 3.865787 2.146102 40 H 2.151686 3.865191 8.644958 1.082420 3.409506 41 H 3.838781 2.163384 8.899945 3.399324 1.083099 42 H 3.403215 4.637610 7.079742 4.051967 5.151359 43 H 7.569217 8.314964 2.211930 8.913809 9.571535 44 H 5.560417 4.719848 8.034840 6.055924 5.273247 45 H 9.259947 9.533223 2.740589 10.625850 10.873237 46 H 7.289245 6.552384 2.671270 8.554098 7.922544 47 H 11.249154 11.154623 4.655520 12.615054 12.532640 48 H 9.710412 8.759420 4.630188 10.945421 10.094109 21 22 23 24 25 21 C 0.000000 22 C 6.879722 0.000000 23 C 4.794256 8.841030 0.000000 24 C 7.831691 2.538568 9.780703 0.000000 25 C 2.090241 7.712175 5.337705 8.008306 0.000000 26 C 8.956339 3.033328 11.088180 1.400292 9.210064 27 C 7.899107 3.763339 9.717085 1.400087 7.713761 28 C 9.984875 4.413439 12.185818 2.421515 10.026709 29 C 9.045075 4.946594 10.946911 2.421522 8.666613 30 C 10.026023 5.209403 12.123477 2.794359 9.781400 31 C 11.257010 6.620917 13.394930 4.229802 10.860556 32 H 4.832046 4.222210 4.842540 5.693605 5.970142 33 H 3.240699 3.837322 6.111861 4.603680 3.883705 34 H 2.645462 4.506833 5.150954 5.941789 4.135717 35 H 6.340952 4.877892 5.741589 4.913145 6.511712 36 H 6.021094 5.792351 4.342327 6.410441 6.494741 37 H 6.910493 4.659010 5.957931 5.393334 7.551698 38 H 3.707475 5.653479 5.091712 5.580993 3.188966 39 H 4.605839 7.257930 3.369882 7.385675 4.197505 40 H 4.711248 8.512579 2.161110 9.970310 6.014910 41 H 5.593935 9.417497 2.143793 9.809656 5.321465 42 H 1.080347 6.925075 4.875345 8.200766 3.149627 43 H 7.618098 1.079845 9.810924 2.943215 8.516110 44 H 3.134324 8.550971 5.900639 8.600379 1.080344 45 H 9.173190 2.746517 11.342642 2.161853 9.651694 46 H 7.210105 4.023731 8.801610 2.145956 6.906244 47 H 10.885133 5.077513 13.182006 3.404453 10.989022 48 H 9.312427 5.884863 11.087674 3.404658 8.695726 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805045 6.145931 8.074118 7.524359 8.389760 33 H 5.744748 4.810719 6.817069 6.048020 6.948027 34 H 7.008041 6.345523 8.214029 7.654720 8.499835 35 H 6.208011 4.753251 7.158073 5.933553 7.041439 36 H 7.668587 6.415678 8.736029 7.653712 8.731080 37 H 6.494401 5.650588 7.607812 6.897214 7.785081 38 H 6.940083 5.166860 7.779492 6.241413 7.477360 39 H 8.778626 6.965433 9.658685 8.037778 9.330829 40 H 11.148108 10.201863 12.377762 11.529011 12.553621 41 H 11.191360 9.445582 12.119489 10.520481 11.815852 42 H 9.257216 8.434523 10.368266 9.638416 10.542347 43 H 2.931362 4.299554 4.260163 5.300617 5.284875 44 H 9.805611 8.155495 10.514848 8.989018 10.142718 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261778 3.316123 0.000000 34 H 9.863792 2.595877 1.778730 0.000000 35 H 8.290709 3.058536 4.274444 4.726639 0.000000 36 H 10.018346 2.494292 4.741464 4.533667 1.776111 37 H 9.103966 2.475913 4.896142 4.856741 1.774528 38 H 8.643489 4.034869 2.566635 3.477955 3.475486 39 H 10.481067 4.297688 4.508462 4.620041 3.511445 40 H 13.912680 4.513628 6.141317 4.679871 6.473330 41 H 12.961102 5.788887 6.573284 6.162814 5.545004 42 H 11.821773 4.754465 3.634866 2.541872 6.739238 43 H 6.625174 5.158061 4.668441 5.281211 5.936031 44 H 11.126471 6.907395 4.773585 5.187333 7.119398 45 H 4.584070 6.830941 6.002440 7.062415 6.641853 46 H 4.598855 5.583470 4.264806 5.810379 3.948671 47 H 2.674809 8.949362 7.732879 9.072834 8.159130 48 H 2.675666 8.055524 6.498074 8.157953 6.177738 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975369 4.812363 0.000000 39 H 3.135362 4.678225 2.401711 0.000000 40 H 4.986877 6.192078 6.023747 4.948128 0.000000 41 H 4.510860 6.278310 4.741085 2.495395 4.297308 42 H 6.247470 7.042231 4.523975 5.261191 4.306513 43 H 6.831427 5.626116 6.641811 8.315984 9.351585 44 H 7.182070 8.308155 3.713296 4.573596 6.813165 45 H 7.950692 6.658857 7.493773 9.290993 11.200001 46 H 5.620699 5.092340 4.207800 5.937772 9.433589 47 H 9.705377 8.495283 8.826152 10.719881 13.288437 48 H 7.922189 7.343339 6.295838 8.002687 11.857133 41 42 43 44 45 41 H 0.000000 42 H 6.049601 0.000000 43 H 10.460687 7.595454 0.000000 44 H 5.553259 4.165320 9.357848 0.000000 45 H 11.635336 9.351969 2.297312 10.328841 0.000000 46 H 8.421684 7.814589 4.764756 7.318315 4.294074 47 H 13.172889 11.222016 4.718016 11.487177 2.455936 48 H 10.455785 9.999538 6.316581 8.894878 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833375 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6008345688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5586956799 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1295 818. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 814 242. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000375 -0.000002856 -0.000001877 2 9 0.000000282 -0.000001896 -0.000000358 3 9 -0.000000208 0.000001538 0.000000162 4 8 -0.000000194 0.000001324 0.000000482 5 7 0.000000105 -0.000000784 0.000002560 6 7 -0.000000098 -0.000000357 -0.000001238 7 7 -0.000000053 0.000000422 0.000003215 8 7 0.000000272 -0.000000659 0.000004557 9 7 -0.000000232 0.000001697 -0.000000168 10 6 0.000000027 0.000000126 0.000000114 11 6 0.000000046 -0.000000297 -0.000001448 12 6 0.000000201 -0.000001136 0.000001195 13 6 -0.000000028 0.000000538 0.000000102 14 6 -0.000000154 0.000000955 -0.000002541 15 6 0.000000254 -0.000000935 -0.000001577 16 6 0.000000015 -0.000000515 -0.000000123 17 6 -0.000000316 0.000001907 0.000000305 18 6 0.000000077 -0.000001213 -0.000001456 19 6 -0.000000016 -0.000000182 -0.000000184 20 6 -0.000000362 0.000002258 0.000000423 21 6 0.000000170 -0.000001312 0.000003380 22 6 0.000000368 -0.000002653 -0.000001596 23 6 -0.000000116 0.000001253 0.000000160 24 6 0.000000101 -0.000000603 -0.000001129 25 6 -0.000000063 0.000000418 0.000004507 26 6 0.000000285 -0.000001372 -0.000001471 27 6 -0.000000107 0.000000808 -0.000000622 28 6 0.000000092 -0.000000710 -0.000001359 29 6 -0.000000046 0.000001333 -0.000000233 30 6 -0.000000043 0.000000600 -0.000000654 31 6 -0.000000366 0.000001121 -0.000000297 32 1 0.000000140 -0.000001150 -0.000001818 33 1 0.000000186 -0.000001201 0.000001313 34 1 0.000000295 -0.000002110 0.000000842 35 1 -0.000000281 0.000001773 -0.000002222 36 1 -0.000000236 0.000001413 -0.000002549 37 1 -0.000000120 0.000000582 -0.000003645 38 1 -0.000000202 0.000001496 0.000001510 39 1 -0.000000379 0.000002710 0.000000540 40 1 0.000000160 -0.000001021 -0.000000319 41 1 -0.000000473 0.000003370 0.000000603 42 1 0.000000377 -0.000002376 0.000002969 43 1 0.000000513 -0.000003525 -0.000001776 44 1 -0.000000142 0.000001281 0.000005270 45 1 0.000000323 -0.000002430 -0.000001940 46 1 -0.000000222 0.000001343 -0.000000294 47 1 0.000000159 -0.000001381 -0.000001498 48 1 -0.000000364 0.000002408 0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005270 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000056 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 1.59D-11 DEPred=-7.47D-12 R=-2.13D+00 Trust test=-2.13D+00 RLast= 3.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-6.58328507D-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: 0.46106 0.53894 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 -0.00000 0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 -0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 -0.00000 0.00000 1.83757 R7 2.55733 0.00000 -0.00000 0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 -0.00000 0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 -0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 -0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 0.00000 0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 0.00000 0.00000 -0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 -0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 0.00000 0.00000 -0.00000 0.00000 2.04061 R40 2.64617 0.00000 0.00000 -0.00000 0.00000 2.64617 R41 2.64578 0.00000 0.00000 -0.00000 0.00000 2.64578 R42 2.04155 -0.00000 0.00000 -0.00000 0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 0.00000 -0.00000 2.61830 R44 2.04917 0.00000 -0.00000 0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 0.00000 -0.00000 0.00000 0.00000 2.04757 R47 2.64509 -0.00000 -0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 -0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 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-0.00000 3.14063 D116 0.00088 0.00000 0.00000 -0.00000 0.00000 0.00088 D117 -0.00146 0.00000 0.00000 -0.00000 0.00000 -0.00146 D118 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 0.00000 -0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 -0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 -0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.615710D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758882 -1.708877 2.595363 2 9 0 -3.549899 -0.981862 1.771362 3 9 0 -6.992977 -0.952892 -1.393274 4 8 0 -0.814896 0.231202 -1.270367 5 7 0 -2.111728 2.017692 0.699440 6 7 0 1.553707 -1.055949 0.250849 7 7 0 -1.844004 2.724644 -0.423016 8 7 0 -3.651467 3.571098 0.627008 9 7 0 8.626133 1.001716 -1.667486 10 6 0 -1.512631 -0.224613 -0.138028 11 6 0 -0.879756 -1.584676 0.284820 12 6 0 -1.359976 0.815568 0.999491 13 6 0 -2.998399 -0.432616 -0.467550 14 6 0 -0.817422 -2.562687 -0.892882 15 6 0 0.487348 -1.413739 0.896253 16 6 0 -3.943222 -0.796309 0.490262 17 6 0 -3.470653 -0.255248 -1.767949 18 6 0 2.655984 -0.987365 1.076715 19 6 0 -5.286858 -0.977076 0.213080 20 6 0 -4.810288 -0.426554 -2.099270 21 6 0 -3.195486 2.528520 1.301680 22 6 0 2.413456 -1.305269 2.384416 23 6 0 -5.696581 -0.784501 -1.096946 24 6 0 3.950457 -0.574594 0.500784 25 6 0 -2.794227 3.643730 -0.420066 26 6 0 5.148900 -0.723940 1.209478 27 6 0 3.985171 -0.018214 -0.783537 28 6 0 6.353257 -0.318237 0.657520 29 6 0 5.184390 0.388965 -1.346574 30 6 0 6.374174 0.241652 -0.625174 31 6 0 7.619623 0.661810 -1.202082 32 1 0 -1.533293 -2.001978 1.055947 33 1 0 -0.304791 1.077918 1.097331 34 1 0 -1.724104 0.427687 1.949757 35 1 0 -0.155895 -2.177020 -1.669265 36 1 0 -1.812399 -2.713202 -1.318449 37 1 0 -0.436369 -3.529170 -0.554826 38 1 0 -1.006739 1.179335 -1.369368 39 1 0 -2.756416 0.018045 -2.534811 40 1 0 -5.984389 -1.255946 0.992384 41 1 0 -5.164701 -0.286467 -3.113110 42 1 0 -3.603692 2.118380 2.213985 43 1 0 3.097929 -1.312030 3.219589 44 1 0 -2.863468 4.390513 -1.197667 45 1 0 5.150322 -1.171888 2.197007 46 1 0 3.058061 0.092258 -1.333354 47 1 0 7.277066 -0.438519 1.211740 48 1 0 5.203463 0.821518 -2.340438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446698 0.000000 3 F 8.750546 4.676596 0.000000 4 O 4.602668 4.266601 6.291730 0.000000 5 N 5.071710 3.494950 6.085262 2.958625 0.000000 6 N 2.560235 5.325809 8.703997 3.095340 4.804572 7 N 5.961689 4.632879 6.401375 2.827423 1.353280 8 N 7.155679 4.695669 5.976095 4.775047 2.188404 9 N 9.349483 12.806873 15.743324 9.480739 11.042472 10 C 3.851524 2.893036 5.669234 1.405986 2.467428 11 C 2.835342 3.114941 6.370763 2.391699 3.829715 12 C 3.661856 2.936375 6.370516 2.406419 1.449229 13 C 5.012728 2.370349 4.133316 2.419268 2.855181 14 C 3.921935 4.130816 6.401509 2.819276 5.019023 15 C 1.745798 4.153516 7.836426 3.015943 4.309136 16 C 5.232018 1.352905 3.587928 3.733902 3.364034 17 C 6.248239 3.613997 3.610243 2.745409 3.619522 18 C 2.534929 6.244641 9.960144 4.363565 5.648343 19 C 6.539249 2.333515 2.343459 4.864052 4.391655 20 C 7.395917 4.108375 2.353634 4.133144 4.592313 21 C 5.938533 3.559352 5.814116 4.190502 1.340958 22 C 1.716103 6.003501 10.142785 5.112772 5.861612 23 C 7.494039 3.588090 1.340451 4.989246 4.891876 24 C 3.982463 7.618108 11.112574 5.147317 6.596173 25 C 7.097027 5.173925 6.301235 4.035606 2.088803 26 C 4.707763 8.720742 12.419819 6.529073 7.777751 27 C 4.968324 8.014575 11.034724 4.831134 6.596690 28 C 6.081624 9.987669 13.517784 7.443188 8.781474 29 C 6.286885 9.374887 12.251164 6.001843 7.750630 30 C 6.760763 10.282392 13.442382 7.217971 8.770373 31 C 8.192100 11.674812 14.702785 8.445779 10.007667 32 H 2.776648 2.370476 6.075147 3.303774 4.076693 33 H 3.337923 3.902273 7.420184 2.565762 2.075214 34 H 3.338703 2.313478 6.390843 3.351786 2.059529 35 H 4.386687 4.978512 6.951284 2.528425 5.199197 36 H 4.789371 3.945045 5.471990 3.109154 5.151974 37 H 3.829593 4.646935 7.094315 3.846515 5.928549 38 H 5.213279 4.582862 6.354684 0.972400 2.490745 39 H 6.454321 4.491387 4.493804 2.326747 3.856759 40 H 6.945962 2.570733 2.607768 5.835693 5.079372 41 H 8.348578 5.191265 2.597027 4.752314 5.400494 42 H 5.815961 3.132141 5.825142 4.845569 2.128366 43 H 2.453220 6.811754 11.101075 6.152355 6.676730 44 H 8.044318 6.176466 6.755966 4.637004 3.129602 45 H 4.442048 8.712699 12.664825 7.040963 8.071772 46 H 4.895419 7.379576 10.105409 3.875960 5.879309 47 H 6.783431 10.855025 14.514985 8.490537 9.718276 48 H 7.107695 9.837705 12.361181 6.141186 8.011474 6 7 8 9 10 6 N 0.000000 7 N 5.127515 0.000000 8 N 6.974589 2.255207 0.000000 9 N 7.611387 10.683676 12.751701 0.000000 10 C 3.200745 2.981467 4.423497 10.326551 0.000000 11 C 2.490471 4.472253 5.863572 10.043049 1.558557 12 C 3.542963 2.429482 3.603141 10.337784 1.548945 13 C 4.650409 3.361979 4.201700 11.773992 1.536019 14 C 3.033254 5.406526 6.925692 10.123522 2.553373 15 C 1.296797 4.929695 6.484666 8.868314 2.546306 16 C 5.508262 4.199751 4.379277 12.879342 2.574754 17 C 5.473651 3.651656 4.517680 12.162330 2.547829 18 C 1.379048 6.023130 7.795239 6.865112 4.408485 19 C 6.841123 5.095154 4.850952 14.178274 3.864487 20 C 6.813195 4.640982 4.975609 13.519016 3.842108 21 C 6.042142 2.199896 1.322903 12.284044 3.533341 22 C 2.313749 6.499833 7.978140 7.767718 4.790062 23 C 7.379492 5.254582 5.111335 14.444937 4.328791 24 C 2.457353 6.731579 8.659789 5.389628 5.511434 25 C 6.437517 1.321988 1.355175 11.788168 4.084864 26 C 3.735588 7.966083 9.809846 4.831765 6.814771 27 C 2.838815 6.452327 8.555176 4.833234 5.539415 28 C 4.872913 8.810322 10.734168 3.509115 7.906571 29 C 4.221540 7.463691 9.596529 3.510561 6.832800 30 C 5.068342 8.587465 10.637981 2.595271 7.915580 31 C 6.469702 9.717122 11.783335 1.159827 9.236667 32 H 3.327569 4.962341 5.977443 10.938610 2.141267 33 H 2.953631 2.718885 4.199689 9.349408 2.163696 34 H 3.978883 3.304609 3.917324 10.979133 2.197513 35 H 2.804706 5.331900 7.108640 9.339613 2.827952 36 H 4.066922 5.511168 6.830769 11.085369 2.770619 37 H 3.275109 6.411630 7.883362 10.192933 3.500308 38 H 3.765299 1.996140 4.086641 9.639120 1.934735 39 H 5.243140 3.552161 4.839669 11.457847 2.711172 40 H 7.577120 5.915339 5.373675 15.021294 4.726319 41 H 7.552836 5.227851 5.582040 13.926103 4.710897 42 H 6.366241 3.227668 2.152016 12.879494 3.923534 43 H 3.356132 7.347518 8.724722 7.732914 5.806319 44 H 7.160557 2.101074 2.149842 11.988144 4.924123 45 H 4.091041 8.424255 10.120884 5.633837 7.123529 46 H 2.468028 5.638121 7.807888 5.651741 4.735023 47 H 5.836212 9.791422 11.655547 3.490587 8.895303 48 H 4.853903 7.547529 9.735282 3.492850 7.144993 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909993 3.078112 0.000000 15 C 1.507330 2.897080 3.869496 2.494696 0.000000 16 C 3.169945 3.087171 1.393689 3.847572 4.491770 17 C 3.562862 3.641473 1.394819 3.623487 4.909771 18 C 3.672238 4.402779 5.887660 4.292493 2.217508 19 C 4.449367 4.387757 2.448824 4.869617 5.830853 20 C 4.740698 4.801025 2.438337 4.686301 6.165439 21 C 4.828559 2.528758 3.455046 6.032552 5.410087 22 C 3.915560 4.544750 6.179272 4.770781 2.436449 23 C 5.074580 5.075570 2.792875 5.197094 6.527615 24 C 4.939419 5.511983 7.017437 5.350466 3.585204 25 C 5.612333 3.474294 4.081732 6.530768 6.170853 26 C 6.159590 6.691760 8.323207 6.587709 4.722711 27 C 5.221370 5.696050 7.002987 5.436101 4.123585 28 C 7.352499 7.803616 9.419784 7.672023 5.972103 29 C 6.582596 6.965252 8.270775 6.703718 5.508378 30 C 7.535453 7.923761 9.398117 7.723667 6.301570 31 C 8.916110 9.246824 10.699518 9.037517 7.718825 32 H 1.093567 2.823436 2.632580 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180640 2.622265 34 H 2.744912 1.089057 2.864843 4.224335 3.064514 35 H 2.166401 4.186604 3.544982 1.090471 2.752860 36 H 2.171144 4.246145 2.707711 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223697 2.422519 2.716316 3.776985 3.753582 39 H 3.747117 3.882960 2.129605 3.621575 4.933985 40 H 5.163912 5.067190 3.424239 5.653260 6.474374 41 H 5.620679 5.709983 3.422457 5.386040 7.020783 42 H 4.985391 2.864713 3.750279 6.271229 5.563173 43 H 4.950675 5.415572 7.178690 5.814339 3.496194 44 H 6.468057 4.457379 4.879944 7.254392 7.021525 45 H 6.339455 6.911440 8.605117 6.862631 4.847038 46 H 4.575697 5.048207 6.140506 4.718275 3.721256 47 H 8.288944 8.730193 10.411783 8.629152 6.866648 48 H 7.048922 7.364367 8.505946 7.056864 6.141196 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627967 6.794393 0.000000 19 C 1.383786 2.782825 7.989662 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503141 4.153035 6.830208 4.224700 4.786074 22 C 6.652384 7.277871 1.367467 8.007324 8.547400 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896799 7.766724 1.475716 9.250554 9.139631 25 C 4.675771 4.180475 7.306995 5.288282 4.842668 26 C 9.120811 9.131344 2.510309 10.486273 10.498651 27 C 8.067677 7.524265 2.483250 9.374603 8.902696 28 C 10.308929 10.119094 3.780646 11.667213 11.499407 29 C 9.385742 8.689208 3.762905 10.674531 10.056103 30 C 10.429296 9.923379 4.269877 11.754472 11.300958 31 C 11.776652 11.142505 5.705296 13.086859 12.509683 32 H 2.753433 3.844322 4.310442 3.981218 4.814151 33 H 4.137565 4.473236 3.609987 5.461308 5.725487 34 H 2.924513 4.163913 4.685055 4.205071 5.162255 35 H 4.573157 3.832828 4.106378 5.595522 4.991234 36 H 3.389147 2.998899 5.355536 4.175114 3.850426 37 H 4.567139 4.625701 4.322655 5.534447 5.580565 38 H 3.998041 2.878848 4.908508 5.047145 4.192687 39 H 3.350037 1.083006 6.583922 3.865787 2.146102 40 H 2.151686 3.865191 8.644957 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403221 4.637630 7.079730 4.051977 5.151381 43 H 7.569214 8.314962 2.211930 8.913806 9.571532 44 H 5.560405 4.719851 8.034845 6.055910 5.273247 45 H 9.259945 9.533222 2.740589 10.625848 10.873236 46 H 7.289245 6.552384 2.671270 8.554099 7.922544 47 H 11.249152 11.154622 4.655520 12.615052 12.532640 48 H 9.710411 8.759421 4.630188 10.945421 10.094110 21 22 23 24 25 21 C 0.000000 22 C 6.879715 0.000000 23 C 4.794266 8.841028 0.000000 24 C 7.831682 2.538568 9.780703 0.000000 25 C 2.090241 7.712176 5.337701 8.008307 0.000000 26 C 8.956326 3.033328 11.088179 1.400292 9.210061 27 C 7.899102 3.763340 9.717085 1.400087 7.713766 28 C 9.984861 4.413438 12.185817 2.421515 10.026706 29 C 9.045068 4.946594 10.946911 2.421522 8.666617 30 C 10.026012 5.209404 12.123476 2.794359 9.781399 31 C 11.256998 6.620917 13.394930 4.229802 10.860556 32 H 4.832047 4.222210 4.842537 5.693605 5.970141 33 H 3.240697 3.837321 6.111862 4.603673 3.883706 34 H 2.645461 4.506824 5.150958 5.941779 4.135717 35 H 6.340956 4.877893 5.741591 4.913146 6.511714 36 H 6.021100 5.792351 4.342329 6.410442 6.494741 37 H 6.910495 4.659011 5.957931 5.393336 7.551698 38 H 3.707480 5.653484 5.091707 5.580997 3.188970 39 H 4.605858 7.257928 3.369882 7.385675 4.197519 40 H 4.711244 8.512577 2.161110 9.970309 6.014895 41 H 5.593955 9.417495 2.143793 9.809656 5.321474 42 H 1.080347 6.925062 4.875363 8.200752 3.149627 43 H 7.618088 1.079845 9.810921 2.943215 8.516111 44 H 3.134324 8.550975 5.900630 8.600384 1.080344 45 H 9.173175 2.746516 11.342641 2.161853 9.651689 46 H 7.210106 4.023732 8.801611 2.145956 6.906252 47 H 10.885116 5.077512 13.182005 3.404453 10.989017 48 H 9.312423 5.884863 11.087675 3.404658 8.695732 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805046 6.145931 8.074119 7.524359 8.389760 33 H 5.744739 4.810712 6.817059 6.048012 6.948017 34 H 7.008028 6.345514 8.214015 7.654711 8.499823 35 H 6.208015 4.753250 7.158076 5.933553 7.041441 36 H 7.668590 6.415678 8.736032 7.653711 8.731081 37 H 6.494406 5.650587 7.607818 6.897215 7.785084 38 H 6.940086 5.166865 7.779495 6.241417 7.477362 39 H 8.778625 6.965434 9.658685 8.037779 9.330829 40 H 11.148107 10.201863 12.377760 11.529010 12.553619 41 H 11.191359 9.445583 12.119489 10.520482 11.815853 42 H 9.257197 8.434514 10.368246 9.638405 10.542331 43 H 2.931361 4.299555 4.260162 5.300618 5.284875 44 H 9.805612 8.155504 10.514850 8.989026 10.142723 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261767 3.316126 0.000000 34 H 9.863779 2.595877 1.778730 0.000000 35 H 8.290711 3.058536 4.274441 4.726637 0.000000 36 H 10.018348 2.494292 4.741463 4.533669 1.776111 37 H 9.103969 2.475914 4.896142 4.856740 1.774528 38 H 8.643491 4.034869 2.566637 3.477957 3.475485 39 H 10.481068 4.297681 4.508464 4.620046 3.511437 40 H 13.912678 4.513630 6.141316 4.679872 6.473337 41 H 12.961104 5.788880 6.573286 6.162820 5.545000 42 H 11.821756 4.754467 3.634862 2.541871 6.739243 43 H 6.625174 5.158061 4.668441 5.281202 5.936031 44 H 11.126475 6.907393 4.773587 5.187332 7.119400 45 H 4.584070 6.830943 6.002431 7.062401 6.641858 46 H 4.598855 5.583468 4.264802 5.810374 3.948667 47 H 2.674809 8.949363 7.732867 9.072819 8.159135 48 H 2.675666 8.055523 6.498067 8.157945 6.177736 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975366 4.812362 0.000000 39 H 3.135349 4.678215 2.401712 0.000000 40 H 4.986887 6.192086 6.023742 4.948128 0.000000 41 H 4.510851 6.278301 4.741082 2.495395 4.297308 42 H 6.247480 7.042235 4.523980 5.261212 4.306518 43 H 6.831428 5.626116 6.641817 8.315983 9.351582 44 H 7.182069 8.308155 3.713299 4.573608 6.813146 45 H 7.950696 6.658865 7.493776 9.290992 11.199998 46 H 5.620696 5.092336 4.207806 5.937773 9.433590 47 H 9.705381 8.495290 8.826154 10.719881 13.288434 48 H 7.922187 7.343337 6.295842 8.002689 11.857133 41 42 43 44 45 41 H 0.000000 42 H 6.049626 0.000000 43 H 10.460684 7.595438 0.000000 44 H 5.553264 4.165320 9.357853 0.000000 45 H 11.635335 9.351947 2.297310 10.328841 0.000000 46 H 8.421685 7.814585 4.764757 7.318328 4.294074 47 H 13.172890 11.221993 4.718015 11.487177 2.455936 48 H 10.455787 9.999531 6.316582 8.894889 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833375 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6009956675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5588567798 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2285 2027. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000390 -0.000002826 -0.000001877 2 9 0.000000273 -0.000001931 -0.000000410 3 9 -0.000000266 0.000001545 0.000000148 4 8 -0.000000193 0.000001354 0.000000448 5 7 0.000000075 -0.000000716 0.000002625 6 7 -0.000000004 -0.000000326 -0.000001261 7 7 0.000000067 0.000000507 0.000003406 8 7 0.000000038 -0.000000720 0.000004451 9 7 -0.000000302 0.000001649 -0.000000161 10 6 -0.000000042 0.000000159 0.000000149 11 6 0.000000059 -0.000000327 -0.000001466 12 6 0.000000157 -0.000001061 0.000001139 13 6 -0.000000085 0.000000480 0.000000112 14 6 -0.000000165 0.000000943 -0.000002540 15 6 0.000000138 -0.000000984 -0.000001509 16 6 0.000000119 -0.000000518 -0.000000154 17 6 -0.000000296 0.000001949 0.000000346 18 6 0.000000182 -0.000001207 -0.000001376 19 6 -0.000000030 -0.000000235 -0.000000178 20 6 -0.000000333 0.000002309 0.000000390 21 6 0.000000276 -0.000001487 0.000003290 22 6 0.000000372 -0.000002613 -0.000001676 23 6 -0.000000101 0.000001205 0.000000198 24 6 0.000000097 -0.000000620 -0.000001129 25 6 0.000000040 0.000000458 0.000004495 26 6 0.000000171 -0.000001392 -0.000001506 27 6 -0.000000135 0.000000797 -0.000000515 28 6 0.000000078 -0.000000867 -0.000001204 29 6 -0.000000233 0.000001405 -0.000000299 30 6 -0.000000131 0.000000564 -0.000000628 31 6 -0.000000025 0.000001259 -0.000000431 32 1 0.000000154 -0.000001165 -0.000001809 33 1 0.000000180 -0.000001211 0.000001307 34 1 0.000000313 -0.000002103 0.000000822 35 1 -0.000000284 0.000001769 -0.000002218 36 1 -0.000000233 0.000001412 -0.000002547 37 1 -0.000000118 0.000000575 -0.000003640 38 1 -0.000000175 0.000001475 0.000001531 39 1 -0.000000389 0.000002774 0.000000569 40 1 0.000000163 -0.000001058 -0.000000319 41 1 -0.000000491 0.000003406 0.000000604 42 1 0.000000337 -0.000002384 0.000002938 43 1 0.000000495 -0.000003533 -0.000001802 44 1 -0.000000133 0.000001310 0.000005284 45 1 0.000000343 -0.000002466 -0.000001977 46 1 -0.000000205 0.000001409 -0.000000274 47 1 0.000000205 -0.000001436 -0.000001518 48 1 -0.000000351 0.000002470 0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005284 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000068 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= -2.68D-11 DEPred=-9.62D-12 R= 2.79D+00 Trust test= 2.79D+00 RLast= 3.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.04606655D-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: 0.51394 0.48606 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 -0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 -0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 -0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 0.00000 0.00000 2.06302 R23 2.05802 -0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 0.00000 -0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 0.00000 -0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 0.00000 -0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 -0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 -0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 0.00000 -0.00000 2.64617 R41 2.64578 0.00000 -0.00000 0.00000 0.00000 2.64578 R42 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R43 2.61830 0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 -0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 -0.00000 0.00000 0.00000 2.04757 R47 2.64509 0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 0.00000 0.00000 -0.00000 0.00000 2.04846 R49 2.64407 0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 0.00000 0.00000 -0.00000 0.00000 2.04862 R51 2.71260 0.00000 0.00000 -0.00000 0.00000 2.71260 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 0.00000 0.00000 1.87569 A3 2.09721 -0.00000 -0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 0.00000 -0.00000 0.00000 0.00000 1.91070 A5 2.26821 0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 -0.00000 -0.00000 0.00000 0.00000 1.79082 A9 1.87538 -0.00000 -0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 -0.00000 -0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 -0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 0.00000 -0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 0.00000 -0.00000 0.00000 0.00000 1.87472 A21 1.93250 -0.00000 -0.00000 -0.00000 -0.00000 1.93250 A22 1.89715 0.00000 -0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A25 1.94837 -0.00000 -0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 -0.00000 -0.00000 0.00000 -0.00000 1.90769 A27 2.14558 -0.00000 -0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 0.00000 0.00000 0.00000 0.00000 2.10632 A29 2.03128 0.00000 0.00000 0.00000 0.00000 2.03128 A30 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A31 1.92868 -0.00000 -0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 -0.00000 -0.00000 0.00000 0.00000 1.91882 A33 1.90060 0.00000 0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 0.00000 -0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 0.00000 -0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.295993D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758885 -1.708870 2.595367 2 9 0 -3.549900 -0.981883 1.771359 3 9 0 -6.992975 -0.952895 -1.393282 4 8 0 -0.814894 0.231205 -1.270360 5 7 0 -2.111733 2.017692 0.699443 6 7 0 1.553707 -1.055946 0.250852 7 7 0 -1.843996 2.724648 -0.423009 8 7 0 -3.651472 3.571098 0.626997 9 7 0 8.626133 1.001706 -1.667497 10 6 0 -1.512632 -0.224613 -0.138023 11 6 0 -0.879755 -1.584674 0.284826 12 6 0 -1.359983 0.815568 0.999498 13 6 0 -2.998399 -0.432617 -0.467549 14 6 0 -0.817421 -2.562686 -0.892877 15 6 0 0.487349 -1.413735 0.896257 16 6 0 -3.943222 -0.796321 0.490259 17 6 0 -3.470652 -0.255238 -1.767947 18 6 0 2.655985 -0.987361 1.076716 19 6 0 -5.286857 -0.977090 0.213074 20 6 0 -4.810286 -0.426545 -2.099270 21 6 0 -3.195498 2.528518 1.301671 22 6 0 2.413458 -1.305262 2.384418 23 6 0 -5.696580 -0.784503 -1.096951 24 6 0 3.950458 -0.574592 0.500783 25 6 0 -2.794220 3.643733 -0.420066 26 6 0 5.148902 -0.723939 1.209476 27 6 0 3.985172 -0.018216 -0.783539 28 6 0 6.353259 -0.318238 0.657515 29 6 0 5.184390 0.388960 -1.346579 30 6 0 6.374175 0.241648 -0.625179 31 6 0 7.619624 0.661802 -1.202090 32 1 0 -1.533291 -2.001977 1.055952 33 1 0 -0.304799 1.077918 1.097345 34 1 0 -1.724118 0.427686 1.949761 35 1 0 -0.155895 -2.177018 -1.669260 36 1 0 -1.812398 -2.713202 -1.318442 37 1 0 -0.436366 -3.529168 -0.554821 38 1 0 -1.006733 1.179340 -1.369357 39 1 0 -2.756415 0.018064 -2.534805 40 1 0 -5.984388 -1.255968 0.992375 41 1 0 -5.164699 -0.286450 -3.113109 42 1 0 -3.603715 2.118375 2.213971 43 1 0 3.097933 -1.312022 3.219591 44 1 0 -2.863453 4.390519 -1.197666 45 1 0 5.150325 -1.171884 2.197006 46 1 0 3.058061 0.092257 -1.333356 47 1 0 7.277068 -0.438521 1.211735 48 1 0 5.203463 0.821512 -2.340443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446699 0.000000 3 F 8.750551 4.676596 0.000000 4 O 4.602664 4.266602 6.291731 0.000000 5 N 5.071710 3.494965 6.085261 2.958623 0.000000 6 N 2.560235 5.325808 8.703997 3.095338 4.804575 7 N 5.961683 4.632897 6.401386 2.827422 1.353280 8 N 7.155682 4.695691 5.976092 4.775041 2.188404 9 N 9.349483 12.806879 15.743322 9.480738 11.042482 10 C 3.851523 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114934 6.370765 2.391699 3.829715 12 C 3.661856 2.936381 6.370514 2.406420 1.449229 13 C 5.012730 2.370349 4.133316 2.419268 2.855182 14 C 3.921936 4.130803 6.401508 2.819277 5.019023 15 C 1.745798 4.153514 7.836428 3.015941 4.309137 16 C 5.232020 1.352905 3.587928 3.733902 3.364043 17 C 6.248243 3.613997 3.610243 2.745409 3.619515 18 C 2.534929 6.244643 9.960145 4.363562 5.648346 19 C 6.539252 2.333515 2.343459 4.864052 4.391661 20 C 7.395921 4.108375 2.353634 4.133145 4.592307 21 C 5.938539 3.559371 5.814107 4.190497 1.340958 22 C 1.716103 6.003504 10.142788 5.112768 5.861615 23 C 7.494043 3.588090 1.340451 4.989247 4.891876 24 C 3.982463 7.618112 11.112575 5.147314 6.596178 25 C 7.097025 5.173946 6.301244 4.035601 2.088803 26 C 4.707763 8.720746 12.419820 6.529070 7.777757 27 C 4.968324 8.014578 11.034723 4.831132 6.596696 28 C 6.081624 9.987674 13.517785 7.443186 8.781481 29 C 6.286886 9.374891 12.251162 6.001843 7.750638 30 C 6.760764 10.282397 13.442381 7.217970 8.770381 31 C 8.192100 11.674818 14.702783 8.445779 10.007676 32 H 2.776648 2.370467 6.075152 3.303774 4.076694 33 H 3.337916 3.902276 7.420183 2.565765 2.075213 34 H 3.338710 2.313481 6.390836 3.351786 2.059529 35 H 4.386687 4.978501 6.951281 2.528426 5.199197 36 H 4.789372 3.945028 5.471988 3.109157 5.151973 37 H 3.829594 4.646920 7.094316 3.846516 5.928549 38 H 5.213272 4.582868 6.354690 0.972400 2.490741 39 H 6.454324 4.491387 4.493804 2.326747 3.856746 40 H 6.945965 2.570733 2.607769 5.835693 5.079382 41 H 8.348583 5.191265 2.597027 4.752315 5.400484 42 H 5.815973 3.132156 5.825123 4.845564 2.128366 43 H 2.453220 6.811758 11.101080 6.152351 6.676733 44 H 8.044313 6.176489 6.755982 4.637000 3.129602 45 H 4.442048 8.712703 12.664827 7.040960 8.071776 46 H 4.895420 7.379579 10.105407 3.875959 5.879315 47 H 6.783431 10.855030 14.514986 8.490535 9.718283 48 H 7.107696 9.837709 12.361178 6.141186 8.011482 6 7 8 9 10 6 N 0.000000 7 N 5.127511 0.000000 8 N 6.974590 2.255207 0.000000 9 N 7.611386 10.683674 12.751709 0.000000 10 C 3.200746 2.981469 4.423495 10.326554 0.000000 11 C 2.490471 4.472253 5.863572 10.043049 1.558557 12 C 3.542968 2.429482 3.603141 10.337796 1.548944 13 C 4.650410 3.361987 4.201698 11.773993 1.536020 14 C 3.033253 5.406527 6.925689 10.123519 2.553372 15 C 1.296797 4.929691 6.484667 8.868314 2.546306 16 C 5.508262 4.199766 4.379288 12.879344 2.574754 17 C 5.473652 3.651656 4.517665 12.162328 2.547829 18 C 1.379048 6.023123 7.795243 6.865112 4.408486 19 C 6.841123 5.095170 4.850961 14.178275 3.864487 20 C 6.813196 4.640986 4.975593 13.519013 3.842108 21 C 6.042147 2.199896 1.322903 12.284058 3.533338 22 C 2.313749 6.499826 7.978145 7.767719 4.790062 23 C 7.379492 5.254592 5.111332 14.444936 4.328791 24 C 2.457353 6.731574 8.659793 5.389628 5.511435 25 C 6.437514 1.321988 1.355175 11.788166 4.084864 26 C 3.735588 7.966077 9.809853 4.831766 6.814772 27 C 2.838815 6.452324 8.555180 4.833233 5.539417 28 C 4.872913 8.810317 10.734175 3.509116 7.906573 29 C 4.221540 7.463688 9.596534 3.510561 6.832803 30 C 5.068342 8.587462 10.637988 2.595271 7.915583 31 C 6.469702 9.717119 11.783343 1.159827 9.236670 32 H 3.327569 4.962343 5.977446 10.938610 2.141268 33 H 2.953637 2.718883 4.199689 9.349423 2.163696 34 H 3.978894 3.304609 3.917325 10.979151 2.197512 35 H 2.804705 5.331900 7.108635 9.339609 2.827952 36 H 4.066921 5.511172 6.830765 11.085365 2.770619 37 H 3.275107 6.411631 7.883360 10.192927 3.500308 38 H 3.765293 1.996137 4.086634 9.639116 1.934736 39 H 5.243141 3.552153 4.839646 11.457843 2.711172 40 H 7.577120 5.915358 5.373691 15.021296 4.726319 41 H 7.552837 5.227851 5.582018 13.926098 4.710898 42 H 6.366251 3.227668 2.152016 12.879516 3.923530 43 H 3.356132 7.347510 8.724727 7.732915 5.806319 44 H 7.160551 2.101074 2.149841 11.988136 4.924124 45 H 4.091041 8.424249 10.120891 5.633837 7.123530 46 H 2.468029 5.638119 7.807890 5.651741 4.735026 47 H 5.836212 9.791417 11.655555 3.490588 8.895304 48 H 4.853903 7.547527 9.735287 3.492849 7.144996 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909994 3.078111 0.000000 15 C 1.507329 2.897083 3.869496 2.494697 0.000000 16 C 3.169943 3.087172 1.393689 3.847564 4.491770 17 C 3.562867 3.641469 1.394819 3.623493 4.909773 18 C 3.672238 4.402785 5.887661 4.292492 2.217508 19 C 4.449366 4.387758 2.448824 4.869610 5.830854 20 C 4.740702 4.801021 2.438337 4.686306 6.165442 21 C 4.828559 2.528758 3.455041 6.032548 5.410090 22 C 3.915560 4.544754 6.179274 4.770781 2.436449 23 C 5.074582 5.075568 2.792874 5.197093 6.527617 24 C 4.939419 5.511992 7.017438 5.350464 3.585204 25 C 5.612334 3.474294 4.081736 6.530767 6.170850 26 C 6.159590 6.691768 8.323208 6.587707 4.722711 27 C 5.221370 5.696060 7.002988 5.436099 4.123585 28 C 7.352499 7.803626 9.419785 7.672021 5.972102 29 C 6.582596 6.965264 8.270776 6.703715 5.508378 30 C 7.535453 7.923772 9.398118 7.723664 6.301570 31 C 8.916110 9.246836 10.699520 9.037514 7.718825 32 H 1.093567 2.823434 2.632583 2.150535 2.110572 33 H 2.842562 1.091703 3.462093 4.180641 2.622265 34 H 2.744914 1.089057 2.864839 4.224336 3.064521 35 H 2.166401 4.186605 3.544979 1.090471 2.752861 36 H 2.171145 4.246144 2.707709 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726524 38 H 3.223696 2.422517 2.716320 3.776987 3.753576 39 H 3.747124 3.882954 2.129605 3.621587 4.933989 40 H 5.163909 5.067191 3.424239 5.653250 6.474373 41 H 5.620685 5.709977 3.422457 5.386048 7.020787 42 H 4.985392 2.864713 3.750269 6.271225 5.563180 43 H 4.950675 5.415576 7.178692 5.814339 3.496194 44 H 6.468057 4.457379 4.879951 7.254392 7.021521 45 H 6.339455 6.911447 8.605119 6.862630 4.847038 46 H 4.575697 5.048218 6.140507 4.718273 3.721256 47 H 8.288944 8.730203 10.411785 8.629149 6.866648 48 H 7.048923 7.364379 8.505946 7.056861 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627968 6.794394 0.000000 19 C 1.383786 2.782825 7.989663 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503146 4.153018 6.830216 4.224702 4.786057 22 C 6.652386 7.277873 1.367467 8.007327 8.547403 23 C 2.365087 2.384347 8.633152 1.386047 1.385025 24 C 7.896801 7.766724 1.475716 9.250555 9.139630 25 C 4.675786 4.180469 7.306991 5.288299 4.842666 26 C 9.120813 9.131344 2.510309 10.486275 10.498651 27 C 8.067679 7.524264 2.483250 9.374604 8.902694 28 C 10.308931 10.119094 3.780646 11.667215 11.499406 29 C 9.385744 8.689206 3.762905 10.674532 10.056101 30 C 10.429299 9.923378 4.269877 11.754474 11.300956 31 C 11.776654 11.142503 5.705296 13.086860 12.509680 32 H 2.753432 3.844330 4.310442 3.981218 4.814158 33 H 4.137565 4.473235 3.609993 5.461309 5.725485 34 H 2.924511 4.163907 4.685069 4.205067 5.162248 35 H 4.573150 3.832831 4.106377 5.595515 4.991235 36 H 3.389136 2.998907 5.355536 4.175104 3.850432 37 H 4.567131 4.625709 4.322653 5.534441 5.580571 38 H 3.998047 2.878852 4.908500 5.047152 4.192691 39 H 3.350037 1.083006 6.583923 3.865787 2.146102 40 H 2.151686 3.865191 8.644958 1.082420 3.409506 41 H 3.838781 2.163384 8.899945 3.399324 1.083099 42 H 3.403219 4.637609 7.079745 4.051969 5.151358 43 H 7.569218 8.314964 2.211930 8.913811 9.571535 44 H 5.560422 4.719849 8.034837 6.055930 5.273249 45 H 9.259948 9.533222 2.740589 10.625850 10.873238 46 H 7.289246 6.552383 2.671271 8.554099 7.922542 47 H 11.249154 11.154622 4.655520 12.615055 12.532639 48 H 9.710413 8.759419 4.630188 10.945421 10.094107 21 22 23 24 25 21 C 0.000000 22 C 6.879723 0.000000 23 C 4.794257 8.841031 0.000000 24 C 7.831692 2.538568 9.780703 0.000000 25 C 2.090241 7.712172 5.337709 8.008303 0.000000 26 C 8.956337 3.033328 11.088180 1.400292 9.210057 27 C 7.899112 3.763340 9.717084 1.400087 7.713763 28 C 9.984874 4.413439 12.185818 2.421515 10.026703 29 C 9.045079 4.946594 10.946910 2.421522 8.666614 30 C 10.026024 5.209404 12.123476 2.794359 9.781397 31 C 11.257011 6.620918 13.394929 4.229802 10.860554 32 H 4.832048 4.222210 4.842542 5.693605 5.970144 33 H 3.240698 3.837321 6.111861 4.603683 3.883704 34 H 2.645462 4.506836 5.150952 5.941794 4.135717 35 H 6.340953 4.877893 5.741587 4.913144 6.511711 36 H 6.021095 5.792351 4.342327 6.410441 6.494742 37 H 6.910494 4.659011 5.957931 5.393333 7.551698 38 H 3.707474 5.653476 5.091713 5.580990 3.188965 39 H 4.605836 7.257929 3.369882 7.385674 4.197503 40 H 4.711253 8.512581 2.161110 9.970311 6.014917 41 H 5.593933 9.417497 2.143793 9.809655 5.321465 42 H 1.080347 6.925078 4.875345 8.200769 3.149627 43 H 7.618099 1.079845 9.810925 2.943216 8.516107 44 H 3.134324 8.550967 5.900644 8.600375 1.080344 45 H 9.173186 2.746516 11.342643 2.161853 9.651685 46 H 7.210113 4.023732 8.801609 2.145956 6.906249 47 H 10.885130 5.077512 13.182006 3.404453 10.989014 48 H 9.312433 5.884863 11.087673 3.404658 8.695730 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805046 6.145931 8.074118 7.524359 8.389760 33 H 5.744747 4.810726 6.817070 6.048027 6.948031 34 H 7.008043 6.345530 8.214032 7.654727 8.499840 35 H 6.208013 4.753247 7.158074 5.933550 7.041438 36 H 7.668588 6.415676 8.736030 7.653709 8.731079 37 H 6.494403 5.650583 7.607814 6.897210 7.785080 38 H 6.940079 5.166859 7.779488 6.241413 7.477357 39 H 8.778624 6.965432 9.658683 8.037776 9.330827 40 H 11.148109 10.201864 12.377762 11.529012 12.553621 41 H 11.191359 9.445580 12.119487 10.520479 11.815849 42 H 9.257217 8.434529 10.368267 9.638422 10.542351 43 H 2.931361 4.299556 4.260163 5.300618 5.284876 44 H 9.805603 8.155495 10.514841 8.989018 10.142714 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261782 3.316121 0.000000 34 H 9.863797 2.595876 1.778730 0.000000 35 H 8.290708 3.058536 4.274445 4.726639 0.000000 36 H 10.018345 2.494292 4.741464 4.533666 1.776111 37 H 9.103964 2.475913 4.896142 4.856741 1.774527 38 H 8.643487 4.034869 2.566635 3.477955 3.475486 39 H 10.481064 4.297690 4.508462 4.620039 3.511446 40 H 13.912680 4.513628 6.141317 4.679870 6.473327 41 H 12.961099 5.788889 6.573283 6.162811 5.545004 42 H 11.821777 4.754468 3.634865 2.541873 6.739239 43 H 6.625175 5.158061 4.668440 5.281215 5.936031 44 H 11.126466 6.907397 4.773584 5.187333 7.119397 45 H 4.584070 6.830942 6.002436 7.062416 6.641857 46 H 4.598855 5.583469 4.264817 5.810388 3.948664 47 H 2.674809 8.949362 7.732877 9.072836 8.159132 48 H 2.675666 8.055523 6.498084 8.157961 6.177733 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975371 4.812363 0.000000 39 H 3.135366 4.678228 2.401711 0.000000 40 H 4.986873 6.192076 6.023749 4.948128 0.000000 41 H 4.510862 6.278312 4.741086 2.495395 4.297308 42 H 6.247471 7.042233 4.523974 5.261188 4.306517 43 H 6.831428 5.626116 6.641808 8.315984 9.351587 44 H 7.182072 8.308155 3.713295 4.573594 6.813173 45 H 7.950695 6.658863 7.493768 9.290993 11.200001 46 H 5.620694 5.092333 4.207802 5.937770 9.433590 47 H 9.705379 8.495286 8.826147 10.719879 13.288437 48 H 7.922184 7.343332 6.295839 8.002685 11.857133 41 42 43 44 45 41 H 0.000000 42 H 6.049598 0.000000 43 H 10.460687 7.595457 0.000000 44 H 5.553260 4.165320 9.357845 0.000000 45 H 11.635336 9.351968 2.297310 10.328831 0.000000 46 H 8.421682 7.814598 4.764757 7.318319 4.294074 47 H 13.172888 11.222016 4.718015 11.487167 2.455935 48 H 10.455782 9.999546 6.316582 8.894880 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833373 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6007202868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5585814081 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1295 818. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000402 -0.000002832 -0.000001846 2 9 0.000000272 -0.000001854 -0.000000403 3 9 -0.000000182 0.000001553 0.000000183 4 8 -0.000000187 0.000001339 0.000000497 5 7 0.000000231 -0.000000807 0.000002629 6 7 0.000000092 -0.000000270 -0.000001317 7 7 -0.000000136 0.000000405 0.000003251 8 7 0.000000235 -0.000000621 0.000004568 9 7 -0.000000176 0.000001726 -0.000000170 10 6 -0.000000009 0.000000135 0.000000049 11 6 0.000000003 -0.000000327 -0.000001494 12 6 0.000000180 -0.000001116 0.000001255 13 6 -0.000000053 0.000000533 0.000000093 14 6 -0.000000158 0.000000943 -0.000002532 15 6 0.000000105 -0.000001036 -0.000001480 16 6 0.000000027 -0.000000516 -0.000000132 17 6 -0.000000245 0.000001870 0.000000380 18 6 0.000000166 -0.000001242 -0.000001372 19 6 0.000000088 -0.000000159 -0.000000069 20 6 -0.000000313 0.000002262 0.000000383 21 6 0.000000192 -0.000001292 0.000003341 22 6 0.000000358 -0.000002629 -0.000001705 23 6 -0.000000260 0.000001220 0.000000089 24 6 0.000000060 -0.000000595 -0.000001138 25 6 -0.000000120 0.000000447 0.000004432 26 6 0.000000186 -0.000001422 -0.000001472 27 6 -0.000000113 0.000000785 -0.000000546 28 6 0.000000142 -0.000000772 -0.000001279 29 6 -0.000000179 0.000001387 -0.000000279 30 6 -0.000000030 0.000000611 -0.000000652 31 6 -0.000000348 0.000001117 -0.000000327 32 1 0.000000137 -0.000001127 -0.000001833 33 1 0.000000196 -0.000001202 0.000001308 34 1 0.000000322 -0.000002117 0.000000835 35 1 -0.000000272 0.000001782 -0.000002231 36 1 -0.000000224 0.000001418 -0.000002540 37 1 -0.000000119 0.000000578 -0.000003635 38 1 -0.000000228 0.000001447 0.000001526 39 1 -0.000000393 0.000002690 0.000000528 40 1 0.000000129 -0.000001005 -0.000000320 41 1 -0.000000478 0.000003357 0.000000586 42 1 0.000000417 -0.000002373 0.000002955 43 1 0.000000485 -0.000003528 -0.000001806 44 1 -0.000000144 0.000001273 0.000005277 45 1 0.000000334 -0.000002458 -0.000001986 46 1 -0.000000207 0.000001383 -0.000000274 47 1 0.000000180 -0.000001414 -0.000001513 48 1 -0.000000362 0.000002453 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005277 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000063 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= 3.05D-11 DEPred=-1.30D-11 R=-2.35D+00 Trust test=-2.35D+00 RLast= 3.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.07173317D-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= 1.63056409D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 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-0.00525 D121 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.938275D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758880 -1.708889 2.595360 2 9 0 -3.549896 -0.981799 1.771376 3 9 0 -6.992977 -0.952892 -1.393257 4 8 0 -0.814895 0.231191 -1.270383 5 7 0 -2.111715 2.017695 0.699428 6 7 0 1.553704 -1.055952 0.250848 7 7 0 -1.844017 2.724637 -0.423042 8 7 0 -3.651466 3.571091 0.627006 9 7 0 8.626129 1.001745 -1.667460 10 6 0 -1.512627 -0.224613 -0.138036 11 6 0 -0.879758 -1.584677 0.284818 12 6 0 -1.359956 0.815574 0.999476 13 6 0 -2.998396 -0.432612 -0.467551 14 6 0 -0.817427 -2.562695 -0.892879 15 6 0 0.487346 -1.413745 0.896251 16 6 0 -3.943221 -0.796276 0.490272 17 6 0 -3.470650 -0.255277 -1.767954 18 6 0 2.655981 -0.987373 1.076714 19 6 0 -5.286857 -0.977043 0.213096 20 6 0 -4.810287 -0.426584 -2.099269 21 6 0 -3.195466 2.528522 1.301680 22 6 0 2.413454 -1.305282 2.384414 23 6 0 -5.696581 -0.784499 -1.096935 24 6 0 3.950454 -0.574596 0.500787 25 6 0 -2.794247 3.643715 -0.420085 26 6 0 5.148903 -0.723992 1.209462 27 6 0 3.985162 -0.018161 -0.783510 28 6 0 6.353259 -0.318279 0.657508 29 6 0 5.184380 0.389026 -1.346543 30 6 0 6.374169 0.241666 -0.625161 31 6 0 7.619618 0.661832 -1.202063 32 1 0 -1.533300 -2.001970 1.055945 33 1 0 -0.304770 1.077926 1.097296 34 1 0 -1.724069 0.427700 1.949750 35 1 0 -0.155896 -2.177034 -1.669263 36 1 0 -1.812404 -2.713207 -1.318447 37 1 0 -0.436379 -3.529177 -0.554818 38 1 0 -1.006750 1.179320 -1.369398 39 1 0 -2.756412 0.017991 -2.534824 40 1 0 -5.984390 -1.255887 0.992407 41 1 0 -5.164699 -0.286523 -3.113113 42 1 0 -3.603652 2.118388 2.213998 43 1 0 3.097928 -1.312043 3.219587 44 1 0 -2.863507 4.390489 -1.197693 45 1 0 5.150328 -1.171986 2.196969 46 1 0 3.058047 0.092347 -1.333313 47 1 0 7.277073 -0.438600 1.211712 48 1 0 5.203449 0.821623 -2.340388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446702 0.000000 3 F 8.750537 4.676596 0.000000 4 O 4.602677 4.266600 6.291729 0.000000 5 N 5.071716 3.494912 6.085265 2.958630 0.000000 6 N 2.560236 5.325809 8.703992 3.095341 4.804563 7 N 5.961708 4.632835 6.401354 2.827428 1.353280 8 N 7.155680 4.695605 5.976084 4.775055 2.188405 9 N 9.349480 12.806858 15.743325 9.480736 11.042445 10 C 3.851528 2.893035 5.669234 1.405986 2.467428 11 C 2.835343 3.114956 6.370756 2.391700 3.829713 12 C 3.661861 2.936362 6.370524 2.406419 1.449229 13 C 5.012727 2.370348 4.133316 2.419267 2.855179 14 C 3.921930 4.130844 6.401505 2.819275 5.019023 15 C 1.745798 4.153522 7.836420 3.015949 4.309134 16 C 5.232018 1.352905 3.587928 3.733901 3.364015 17 C 6.248233 3.613996 3.610243 2.745408 3.619542 18 C 2.534929 6.244638 9.960138 4.363569 5.648336 19 C 6.539244 2.333515 2.343459 4.864050 4.391640 20 C 7.395909 4.108375 2.353634 4.133144 4.592331 21 C 5.938528 3.559296 5.814123 4.190508 1.340958 22 C 1.716103 6.003499 10.142777 5.112780 5.861613 23 C 7.494032 3.588091 1.340450 4.989246 4.891879 24 C 3.982462 7.618101 11.112570 5.147318 6.596160 25 C 7.097041 5.173866 6.301206 4.035612 2.088803 26 C 4.707763 8.720741 12.419815 6.529080 7.777760 27 C 4.968321 8.014558 11.034721 4.831124 6.596645 28 C 6.081623 9.987665 13.517781 7.443192 8.781476 29 C 6.286883 9.374868 12.251162 6.001834 7.750584 30 C 6.760761 10.282379 13.442379 7.217968 8.770350 31 C 8.192097 11.674798 14.702783 8.445776 10.007641 32 H 2.776649 2.370496 6.075133 3.303773 4.076688 33 H 3.337946 3.902268 7.420188 2.565753 2.075214 34 H 3.338691 2.313472 6.390863 3.351786 2.059529 35 H 4.386682 4.978535 6.951286 2.528425 5.199200 36 H 4.789368 3.945080 5.471987 3.109150 5.151975 37 H 3.829584 4.646967 7.094309 3.846514 5.928548 38 H 5.213301 4.582847 6.354669 0.972400 2.490755 39 H 6.454315 4.491387 4.493804 2.326748 3.856791 40 H 6.945960 2.570735 2.607767 5.835692 5.079350 41 H 8.348567 5.191265 2.597028 4.752314 5.400519 42 H 5.815941 3.132086 5.825167 4.845574 2.128365 43 H 2.453220 6.811750 11.101067 6.152363 6.676731 44 H 8.044337 6.176405 6.755922 4.637010 3.129602 45 H 4.442049 8.712704 12.664818 7.040974 8.071801 46 H 4.895415 7.379552 10.105405 3.875940 5.879238 47 H 6.783432 10.855024 14.514982 8.490545 9.718290 48 H 7.107692 9.837682 12.361180 6.141171 8.011410 6 7 8 9 10 6 N 0.000000 7 N 5.127522 0.000000 8 N 6.974584 2.255207 0.000000 9 N 7.611387 10.683674 12.751684 0.000000 10 C 3.200741 2.981463 4.423493 10.326541 0.000000 11 C 2.490471 4.472252 5.863565 10.043050 1.558557 12 C 3.542947 2.429483 3.603140 10.337751 1.548945 13 C 4.650405 3.361963 4.201689 11.773986 1.536019 14 C 3.033257 5.406524 6.925688 10.123534 2.553373 15 C 1.296797 4.929705 6.484662 8.868314 2.546306 16 C 5.508261 4.199717 4.379236 12.879334 2.574754 17 C 5.473644 3.651659 4.517700 12.162330 2.547828 18 C 1.379047 6.023144 7.795237 6.865110 4.408482 19 C 6.841121 5.095120 4.850911 14.178268 3.864487 20 C 6.813188 4.640980 4.975625 13.519018 3.842107 21 C 6.042129 2.199896 1.322903 12.284012 3.533339 22 C 2.313750 6.499854 7.978142 7.767714 4.790063 23 C 7.379488 5.254562 5.111323 14.444936 4.328791 24 C 2.457353 6.731589 8.659783 5.389627 5.511428 25 C 6.437523 1.321988 1.355175 11.788169 4.084858 26 C 3.735584 7.966117 9.809867 4.831764 6.814771 27 C 2.838819 6.452302 8.555137 4.833234 5.539399 28 C 4.872911 8.810350 10.734182 3.509113 7.906569 29 C 4.221543 7.463665 9.596489 3.510562 6.832784 30 C 5.068341 8.587466 10.637968 2.595271 7.915571 31 C 6.469702 9.717120 11.783320 1.159827 9.236657 32 H 3.327571 4.962334 5.977426 10.938612 2.141265 33 H 2.953614 2.718890 4.199693 9.349365 2.163694 34 H 3.978855 3.304610 3.917323 10.979086 2.197515 35 H 2.804708 5.331903 7.108642 9.339626 2.827953 36 H 4.066924 5.511161 6.830764 11.085380 2.770620 37 H 3.275114 6.411630 7.883355 10.192952 3.500308 38 H 3.765311 1.996148 4.086651 9.639125 1.934733 39 H 5.243131 3.552185 4.839711 11.457851 2.711172 40 H 7.577120 5.915299 5.373617 15.021287 4.726319 41 H 7.552827 5.227858 5.582074 13.926108 4.710897 42 H 6.366217 3.227667 2.152017 12.879447 3.923532 43 H 3.356132 7.347540 8.724723 7.732907 5.806320 44 H 7.160569 2.101074 2.149842 11.988161 4.924116 45 H 4.091034 8.424309 10.120926 5.633836 7.123534 46 H 2.468036 5.638064 7.807821 5.651743 4.734998 47 H 5.836209 9.791464 11.655577 3.490584 8.895304 48 H 4.853908 7.547480 9.735221 3.492852 7.144973 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526250 2.528759 0.000000 14 C 1.532114 3.909993 3.078114 0.000000 15 C 1.507330 2.897075 3.869493 2.494696 0.000000 16 C 3.169951 3.087168 1.393689 3.847587 4.491771 17 C 3.562850 3.641486 1.394819 3.623469 4.909763 18 C 3.672237 4.402765 5.887656 4.292493 2.217507 19 C 4.449369 4.387758 2.448824 4.869628 5.830851 20 C 4.740686 4.801037 2.438337 4.686286 6.165431 21 C 4.828552 2.528757 3.455044 6.032549 5.410078 22 C 3.915560 4.544745 6.179270 4.770778 2.436449 23 C 5.074575 5.075578 2.792875 5.197092 6.527610 24 C 4.939419 5.511962 7.017433 5.350470 3.585203 25 C 5.612329 3.474294 4.081711 6.530763 6.170858 26 C 6.159586 6.691756 8.323206 6.587697 4.722708 27 C 5.221374 5.696002 7.002977 5.436126 4.123587 28 C 7.352496 7.803606 9.419782 7.672017 5.972100 29 C 6.582599 6.965205 8.270765 6.703742 5.508379 30 C 7.535453 7.923731 9.398110 7.723676 6.301569 31 C 8.916110 9.246792 10.699512 9.037527 7.718824 32 H 1.093567 2.823437 2.632572 2.150535 2.110573 33 H 2.842567 1.091703 3.462094 4.180638 2.622268 34 H 2.744908 1.089057 2.864854 4.224334 3.064495 35 H 2.166401 4.186601 3.544986 1.090471 2.752859 36 H 2.171144 4.246148 2.707714 1.092585 3.447077 37 H 2.163944 4.705921 4.019983 1.092507 2.726522 38 H 3.223699 2.422525 2.716304 3.776981 3.753595 39 H 3.747100 3.882976 2.129605 3.621545 4.933976 40 H 5.163918 5.067188 3.424240 5.653279 6.474375 41 H 5.620663 5.709998 3.422457 5.386016 7.020773 42 H 4.985381 2.864709 3.750285 6.271225 5.563154 43 H 4.950675 5.415568 7.178687 5.814336 3.496193 44 H 6.468053 4.457379 4.879919 7.254386 7.021535 45 H 6.339446 6.911454 8.605118 6.862604 4.847032 46 H 4.575704 5.048139 6.140491 4.718318 3.721260 47 H 8.288940 8.730193 10.411783 8.629138 6.866646 48 H 7.048928 7.364307 8.505933 7.056900 6.141200 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627963 6.794388 0.000000 19 C 1.383785 2.782824 7.989657 0.000000 20 C 2.755757 1.390590 8.133050 2.424285 0.000000 21 C 3.503113 4.153061 6.830195 4.224679 4.786101 22 C 6.652381 7.277867 1.367467 8.007318 8.547394 23 C 2.365087 2.384347 8.633146 1.386048 1.385025 24 C 7.896794 7.766720 1.475716 9.250549 9.139627 25 C 4.675726 4.180479 7.307008 5.288234 4.842666 26 C 9.120810 9.131341 2.510309 10.486270 10.498648 27 C 8.067666 7.524260 2.483249 9.374594 8.902693 28 C 10.308926 10.119093 3.780646 11.667210 11.499405 29 C 9.385730 8.689204 3.762904 10.674522 10.056102 30 C 10.429288 9.923377 4.269875 11.754466 11.300956 31 C 11.776643 11.142503 5.705295 13.086852 12.509683 32 H 2.753435 3.844304 4.310442 3.981214 4.814132 33 H 4.137564 4.473241 3.609977 5.461309 5.725492 34 H 2.924522 4.163932 4.685025 4.205084 5.162277 35 H 4.573173 3.832817 4.106378 5.595535 4.991225 36 H 3.389169 2.998876 5.355536 4.175130 3.850406 37 H 4.567155 4.625681 4.322656 5.534458 5.580545 38 H 3.998026 2.878840 4.908526 5.047128 4.192676 39 H 3.350037 1.083006 6.583917 3.865787 2.146102 40 H 2.151686 3.865191 8.644954 1.082420 3.409505 41 H 3.838781 2.163384 8.899937 3.399324 1.083100 42 H 3.403205 4.637662 7.079702 4.051971 5.151419 43 H 7.569211 8.314958 2.211930 8.913800 9.571527 44 H 5.560354 4.719848 8.034866 6.055852 5.273233 45 H 9.259947 9.533218 2.740588 10.625846 10.873230 46 H 7.289229 6.552377 2.671269 8.554087 7.922541 47 H 11.249151 11.154621 4.655520 12.615050 12.532638 48 H 9.710396 8.759417 4.630188 10.945410 10.094110 21 22 23 24 25 21 C 0.000000 22 C 6.879705 0.000000 23 C 4.794272 8.841022 0.000000 24 C 7.831663 2.538567 9.780699 0.000000 25 C 2.090241 7.712193 5.337672 8.008317 0.000000 26 C 8.956330 3.033331 11.088176 1.400292 9.210098 27 C 7.899053 3.763335 9.717081 1.400087 7.713741 28 C 9.984858 4.413439 12.185815 2.421514 10.026738 29 C 9.045018 4.946590 10.946907 2.421522 8.666592 30 C 10.025984 5.209401 12.123473 2.794358 9.781403 31 C 11.256967 6.620914 13.394928 4.229801 10.860557 32 H 4.832033 4.222211 4.842524 5.693606 5.970127 33 H 3.240698 3.837329 6.111866 4.603649 3.883712 34 H 2.645460 4.506800 5.150978 5.941742 4.135717 35 H 6.340958 4.877890 5.741594 4.913150 6.511717 36 H 6.021101 5.792349 4.342328 6.410445 6.494731 37 H 6.910490 4.659006 5.957926 5.393344 7.551693 38 H 3.707490 5.653507 5.091693 5.581012 3.188978 39 H 4.605899 7.257925 3.369882 7.385672 4.197550 40 H 4.711210 8.512573 2.161109 9.970305 6.014836 41 H 5.593993 9.417488 2.143793 9.809653 5.321486 42 H 1.080347 6.925036 4.875385 8.200718 3.149628 43 H 7.618078 1.079845 9.810915 2.943213 8.516130 44 H 3.134324 8.551001 5.900590 8.600406 1.080344 45 H 9.173199 2.746523 11.342636 2.161852 9.651747 46 H 7.210032 4.023724 8.801605 2.145956 6.906196 47 H 10.885127 5.077515 13.182003 3.404453 10.989065 48 H 9.312354 5.884858 11.087671 3.404658 8.695683 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720267 3.721135 2.454035 2.454727 1.435444 32 H 6.805044 6.145935 8.074118 7.524363 8.389761 33 H 5.744740 4.810650 6.817049 6.047950 6.947979 34 H 7.008007 6.345456 8.213988 7.654652 8.499778 35 H 6.208001 4.753278 7.158068 5.933580 7.041450 36 H 7.668579 6.415700 8.736026 7.653733 8.731089 37 H 6.494391 5.650624 7.607811 6.897251 7.785099 38 H 6.940114 5.166857 7.779518 6.241409 7.477370 39 H 8.778623 6.965431 9.658684 8.037777 9.330829 40 H 11.148105 10.201853 12.377756 11.529000 12.553612 41 H 11.191355 9.445583 12.119487 10.520484 11.815853 42 H 9.257183 8.434453 10.368225 9.638343 10.542288 43 H 2.931366 4.299546 4.260164 5.300609 5.284870 44 H 9.805663 8.155490 10.514897 8.989013 10.142741 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391724 1.083530 3.871745 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261726 3.316136 0.000000 34 H 9.863733 2.595877 1.778730 0.000000 35 H 8.290722 3.058536 4.274433 4.726633 0.000000 36 H 10.018357 2.494293 4.741463 4.533675 1.776111 37 H 9.103986 2.475914 4.896141 4.856736 1.774528 38 H 8.643496 4.034867 2.566639 3.477962 3.475483 39 H 10.481068 4.297659 4.508471 4.620065 3.511412 40 H 13.912670 4.513633 6.141316 4.679883 6.473356 41 H 12.961106 5.788857 6.573293 6.162843 5.544983 42 H 11.821710 4.754450 3.634860 2.541867 6.739242 43 H 6.625168 5.158063 4.668449 5.281178 5.936028 44 H 11.126492 6.907378 4.773593 5.187332 7.119403 45 H 4.584070 6.830937 6.002456 7.062397 6.641829 46 H 4.598855 5.583474 4.264711 5.810300 3.948720 47 H 2.674808 8.949361 7.732870 9.072801 8.159118 48 H 2.675667 8.055528 6.497987 8.157877 6.177778 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975355 4.812360 0.000000 39 H 3.135310 4.678182 2.401712 0.000000 40 H 4.986912 6.192106 6.023724 4.948128 0.000000 41 H 4.510821 6.278272 4.741074 2.495394 4.297308 42 H 6.247483 7.042226 4.523989 5.261254 4.306498 43 H 6.831426 5.626112 6.641841 8.315981 9.351576 44 H 7.182054 8.308150 3.713305 4.573634 6.813077 45 H 7.950671 6.658827 7.493813 9.290988 11.199998 46 H 5.620734 5.092397 4.207777 5.937769 9.433577 47 H 9.705367 8.495271 8.826184 10.719881 13.288433 48 H 7.922221 7.343390 6.295820 8.002688 11.857121 41 42 43 44 45 41 H 0.000000 42 H 6.049675 0.000000 43 H 10.460678 7.595409 0.000000 44 H 5.553266 4.165321 9.357881 0.000000 45 H 11.635326 9.351953 2.297327 10.328912 0.000000 46 H 8.421686 7.814505 4.764745 7.318280 4.294074 47 H 13.172887 11.221985 4.718021 11.487241 2.455937 48 H 10.455792 9.999453 6.316571 8.894849 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479676 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833382 0.0627952 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6022258592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5600868972 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1329 231. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000281 -0.000002938 -0.000002078 2 9 0.000000220 -0.000001934 -0.000000371 3 9 -0.000000658 0.000001546 0.000000032 4 8 -0.000000255 0.000001418 0.000000273 5 7 -0.000000605 -0.000000481 0.000002656 6 7 -0.000000286 -0.000000512 -0.000000929 7 7 0.000000166 0.000000227 0.000003029 8 7 -0.000000029 -0.000000931 0.000004178 9 7 -0.000000580 0.000001560 -0.000000109 10 6 0.000000008 0.000000145 0.000000467 11 6 0.000000222 -0.000000201 -0.000001384 12 6 0.000000202 -0.000001125 0.000000662 13 6 -0.000000312 0.000000417 0.000000133 14 6 -0.000000188 0.000000913 -0.000002589 15 6 0.000000207 -0.000000805 -0.000001569 16 6 0.000000561 -0.000000454 -0.000000130 17 6 -0.000000380 0.000002049 0.000000231 18 6 0.000000298 -0.000001021 -0.000001282 19 6 -0.000000622 -0.000000203 -0.000000593 20 6 -0.000000361 0.000002237 0.000000361 21 6 0.000000770 -0.000001515 0.000003464 22 6 0.000000479 -0.000002600 -0.000001671 23 6 0.000000546 0.000001178 0.000000615 24 6 0.000000160 -0.000000802 -0.000001190 25 6 0.000000243 0.000000553 0.000005019 26 6 0.000000211 -0.000001151 -0.000001659 27 6 -0.000000143 0.000000742 -0.000000561 28 6 -0.000000222 -0.000000894 -0.000001303 29 6 -0.000000043 0.000001291 -0.000000077 30 6 -0.000000138 0.000000588 -0.000000722 31 6 0.000000311 0.000001403 -0.000000477 32 1 0.000000269 -0.000001342 -0.000001709 33 1 0.000000210 -0.000001165 0.000001340 34 1 0.000000250 -0.000002050 0.000000740 35 1 -0.000000328 0.000001729 -0.000002145 36 1 -0.000000283 0.000001389 -0.000002585 37 1 -0.000000113 0.000000541 -0.000003680 38 1 -0.000000048 0.000001577 0.000001576 39 1 -0.000000343 0.000002808 0.000000665 40 1 0.000000276 -0.000001067 -0.000000257 41 1 -0.000000503 0.000003403 0.000000637 42 1 0.000000186 -0.000002256 0.000002989 43 1 0.000000535 -0.000003546 -0.000001805 44 1 -0.000000166 0.000001304 0.000005281 45 1 0.000000341 -0.000002473 -0.000001831 46 1 -0.000000198 0.000001396 -0.000000305 47 1 0.000000210 -0.000001408 -0.000001467 48 1 -0.000000358 0.000002458 0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005281 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000450 RMS 0.000000106 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 1.27D-11 DEPred=-3.94D-11 R=-3.23D-01 Trust test=-3.23D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.60766134D-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: 0.35098 0.64902 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 0.00000 2.55733 R8 2.73865 -0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 -0.00000 0.00000 -0.00000 2.84844 R21 2.06654 0.00000 -0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 0.00000 0.00000 -0.00000 0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 -0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 -0.00000 0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 0.00000 0.00000 -0.00000 0.00000 2.64578 R42 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 -0.00000 0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 0.00000 -0.00000 0.00000 2.71260 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 -0.00000 0.00000 1.87569 A3 2.09721 -0.00000 -0.00000 0.00000 -0.00000 2.09721 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 0.00000 -0.00000 0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 0.00000 -0.00000 0.00000 1.90163 A11 1.92960 0.00000 0.00000 -0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 0.00000 0.00000 -0.00000 0.00000 1.91008 A14 1.92178 -0.00000 -0.00000 0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 -0.00000 0.00000 -0.00000 1.94445 A16 1.95992 -0.00000 -0.00000 0.00000 0.00000 1.95992 A17 1.85629 0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 -0.00000 -0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 -0.00000 -0.00000 -0.00000 1.87472 A21 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 -0.00000 0.00000 -0.00000 1.89715 A23 1.87827 -0.00000 -0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 0.00000 0.00000 -0.00000 0.00000 1.89912 A25 1.94837 -0.00000 -0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 0.00000 -0.00000 0.00000 -0.00000 1.90769 A27 2.14558 -0.00000 -0.00000 0.00000 -0.00000 2.14558 A28 2.10632 -0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 0.00000 0.00000 0.00000 0.00000 2.03128 A30 1.92431 -0.00000 0.00000 -0.00000 0.00000 1.92431 A31 1.92868 0.00000 -0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 -0.00000 -0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 -0.00000 0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 -0.00000 0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 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-2.99575 D43 1.20342 -0.00000 -0.00001 0.00000 -0.00001 1.20341 D44 -0.90346 -0.00000 -0.00001 0.00000 -0.00001 -0.90347 D45 -0.88601 -0.00000 -0.00001 0.00000 -0.00001 -0.88602 D46 -2.97004 0.00000 -0.00001 0.00000 -0.00001 -2.97005 D47 1.20627 -0.00000 -0.00001 0.00000 -0.00001 1.20626 D48 -3.06599 -0.00000 -0.00002 0.00001 -0.00001 -3.06600 D49 0.07041 -0.00000 -0.00002 0.00001 -0.00001 0.07040 D50 1.15482 -0.00000 -0.00002 0.00001 -0.00001 1.15481 D51 -1.99196 -0.00000 -0.00002 0.00001 -0.00001 -1.99197 D52 -0.96378 -0.00000 -0.00002 0.00001 -0.00001 -0.96379 D53 2.17263 -0.00000 -0.00002 0.00001 -0.00001 2.17262 D54 1.11837 -0.00000 -0.00000 0.00000 0.00000 1.11837 D55 -0.98361 -0.00000 -0.00000 0.00000 0.00000 -0.98361 D56 -3.07212 -0.00000 -0.00000 0.00000 0.00000 -3.07212 D57 -1.07085 -0.00000 0.00000 0.00000 0.00000 -1.07085 D58 3.11035 -0.00000 0.00000 0.00000 0.00000 3.11035 D59 1.02184 -0.00000 0.00000 0.00000 0.00000 1.02184 D60 -3.12354 0.00000 0.00000 0.00000 0.00000 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-0.00162 D79 0.00299 -0.00000 -0.00000 0.00000 -0.00000 0.00299 D80 -3.13696 -0.00000 -0.00000 0.00000 -0.00000 -3.13696 D81 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00061 D82 -3.14092 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D83 3.13441 0.00000 0.00000 0.00000 0.00000 3.13442 D84 -0.00711 0.00000 -0.00000 0.00000 -0.00000 -0.00711 D85 0.00341 0.00000 0.00000 -0.00000 -0.00000 0.00341 D86 -3.12310 -0.00000 -0.00000 -0.00000 -0.00000 -3.12311 D87 3.13050 0.00000 0.00000 -0.00000 0.00000 3.13050 D88 0.00399 0.00000 0.00000 -0.00000 0.00000 0.00399 D89 -2.92813 -0.00000 -0.00003 -0.00001 -0.00003 -2.92816 D90 0.21516 -0.00000 -0.00003 -0.00001 -0.00003 0.21513 D91 0.22849 -0.00000 -0.00003 -0.00001 -0.00004 0.22845 D92 -2.91141 -0.00000 -0.00003 -0.00001 -0.00004 -2.91144 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00069 0.00000 -0.00000 -0.00000 -0.00000 0.00069 D95 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D96 3.14063 0.00000 -0.00000 0.00000 -0.00000 3.14063 D97 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D98 -0.00241 0.00000 0.00000 -0.00000 0.00000 -0.00241 D99 -0.00193 -0.00000 0.00000 -0.00000 0.00000 -0.00193 D100 3.13912 0.00000 0.00000 -0.00000 0.00000 3.13912 D101 -3.13027 -0.00000 -0.00000 0.00000 -0.00000 -3.13027 D102 0.02490 -0.00000 -0.00000 0.00000 -0.00000 0.02489 D103 0.00963 -0.00000 -0.00000 0.00000 -0.00000 0.00963 D104 -3.11839 -0.00000 -0.00000 -0.00000 -0.00000 -3.11839 D105 3.13232 0.00000 0.00000 -0.00000 -0.00000 3.13232 D106 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D107 -0.00762 0.00000 0.00000 -0.00000 0.00000 -0.00762 D108 3.13607 0.00000 0.00000 0.00000 0.00000 3.13607 D109 -0.00514 0.00000 0.00000 -0.00000 0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 -0.00000 -0.00000 -3.13997 D111 3.12308 0.00000 0.00000 0.00000 0.00000 3.12309 D112 -0.01174 -0.00000 0.00000 0.00000 0.00000 -0.01174 D113 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D114 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13860 D115 3.14063 0.00000 -0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 0.00000 -0.00000 -0.00000 -0.00000 0.00088 D117 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 -0.00000 0.00000 -0.00525 D121 0.00344 -0.00000 -0.00000 0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 -0.00000 0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 -0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.405523D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758880 -1.708888 2.595358 2 9 0 -3.549896 -0.981839 1.771368 3 9 0 -6.992981 -0.952889 -1.393262 4 8 0 -0.814897 0.231194 -1.270377 5 7 0 -2.111721 2.017692 0.699432 6 7 0 1.553705 -1.055952 0.250847 7 7 0 -1.844008 2.724638 -0.423031 8 7 0 -3.651455 3.571103 0.627011 9 7 0 8.626130 1.001736 -1.667470 10 6 0 -1.512630 -0.224616 -0.138034 11 6 0 -0.879757 -1.584679 0.284816 12 6 0 -1.359967 0.815568 0.999481 13 6 0 -2.998399 -0.432616 -0.467551 14 6 0 -0.817424 -2.562692 -0.892885 15 6 0 0.487346 -1.413745 0.896250 16 6 0 -3.943222 -0.796297 0.490267 17 6 0 -3.470655 -0.255260 -1.767950 18 6 0 2.655982 -0.987370 1.076713 19 6 0 -5.286858 -0.977062 0.213090 20 6 0 -4.810291 -0.426565 -2.099267 21 6 0 -3.195469 2.528526 1.301683 22 6 0 2.413453 -1.305279 2.384414 23 6 0 -5.696584 -0.784498 -1.096938 24 6 0 3.950455 -0.574595 0.500785 25 6 0 -2.794229 3.643726 -0.420073 26 6 0 5.148899 -0.723953 1.209476 27 6 0 3.985168 -0.018199 -0.783529 28 6 0 6.353256 -0.318244 0.657521 29 6 0 5.184387 0.388985 -1.346563 30 6 0 6.374171 0.241662 -0.625166 31 6 0 7.619620 0.661825 -1.202070 32 1 0 -1.533296 -2.001979 1.055943 33 1 0 -0.304782 1.077918 1.097314 34 1 0 -1.724090 0.427690 1.949751 35 1 0 -0.155896 -2.177028 -1.669267 36 1 0 -1.812402 -2.713206 -1.318452 37 1 0 -0.436374 -3.529176 -0.554828 38 1 0 -1.006744 1.179327 -1.369383 39 1 0 -2.756418 0.018023 -2.534816 40 1 0 -5.984389 -1.255921 0.992398 41 1 0 -5.164706 -0.286488 -3.113108 42 1 0 -3.603666 2.118391 2.213995 43 1 0 3.097927 -1.312041 3.219587 44 1 0 -2.863478 4.390506 -1.197677 45 1 0 5.150322 -1.171914 2.196998 46 1 0 3.058057 0.092282 -1.333343 47 1 0 7.277065 -0.438535 1.211738 48 1 0 5.203459 0.821551 -2.340421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446697 0.000000 3 F 8.750541 4.676596 0.000000 4 O 4.602674 4.266601 6.291730 0.000000 5 N 5.071714 3.494936 6.085262 2.958627 0.000000 6 N 2.560235 5.325807 8.703996 3.095342 4.804566 7 N 5.961699 4.632862 6.401364 2.827424 1.353280 8 N 7.155679 4.695651 5.976101 4.775053 2.188404 9 N 9.349482 12.806865 15.743327 9.480739 11.042456 10 C 3.851526 2.893036 5.669234 1.405986 2.467428 11 C 2.835342 3.114947 6.370762 2.391700 3.829715 12 C 3.661859 2.936370 6.370518 2.406419 1.449229 13 C 5.012727 2.370349 4.133316 2.419268 2.855180 14 C 3.921933 4.130829 6.401511 2.819274 5.019023 15 C 1.745798 4.153517 7.836424 3.015947 4.309135 16 C 5.232016 1.352905 3.587928 3.733901 3.364027 17 C 6.248237 3.613997 3.610243 2.745408 3.619529 18 C 2.534929 6.244638 9.960142 4.363569 5.648338 19 C 6.539245 2.333515 2.343459 4.864051 4.391649 20 C 7.395913 4.108375 2.353634 4.133144 4.592319 21 C 5.938531 3.559337 5.814126 4.190507 1.340958 22 C 1.716103 6.003497 10.142781 5.112777 5.861612 23 C 7.494035 3.588090 1.340451 4.989246 4.891877 24 C 3.982462 7.618103 11.112574 5.147319 6.596164 25 C 7.097034 5.173906 6.301228 4.035610 2.088803 26 C 4.707763 8.720738 12.419819 6.529077 7.777748 27 C 4.968324 8.014568 11.034726 4.831133 6.596672 28 C 6.081623 9.987664 13.517785 7.443191 8.781468 29 C 6.286885 9.374879 12.251167 6.001842 7.750611 30 C 6.760763 10.282385 13.442383 7.217972 8.770359 31 C 8.192099 11.674805 14.702787 8.445780 10.007651 32 H 2.776648 2.370485 6.075142 3.303774 4.076693 33 H 3.337933 3.902271 7.420185 2.565759 2.075214 34 H 3.338699 2.313474 6.390848 3.351786 2.059529 35 H 4.386685 4.978523 6.951289 2.528424 5.199198 36 H 4.789369 3.945061 5.471993 3.109151 5.151974 37 H 3.829589 4.646949 7.094316 3.846514 5.928549 38 H 5.213289 4.582857 6.354679 0.972400 2.490748 39 H 6.454319 4.491387 4.493804 2.326747 3.856770 40 H 6.945958 2.570733 2.607768 5.835692 5.079363 41 H 8.348574 5.191265 2.597027 4.752314 5.400502 42 H 5.815953 3.132130 5.825162 4.845575 2.128366 43 H 2.453220 6.811749 11.101071 6.152361 6.676730 44 H 8.044327 6.176446 6.755954 4.637008 3.129602 45 H 4.442048 8.712697 12.664822 7.040969 8.071774 46 H 4.895419 7.379568 10.105411 3.875956 5.879284 47 H 6.783431 10.855020 14.514985 8.490541 9.718272 48 H 7.107695 9.837696 12.361185 6.141183 8.011449 6 7 8 9 10 6 N 0.000000 7 N 5.127516 0.000000 8 N 6.974584 2.255207 0.000000 9 N 7.611387 10.683670 12.751682 0.000000 10 C 3.200743 2.981465 4.423499 10.326547 0.000000 11 C 2.490471 4.472252 5.863573 10.043050 1.558557 12 C 3.542954 2.429483 3.603141 10.337767 1.548945 13 C 4.650408 3.361971 4.201703 11.773990 1.536019 14 C 3.033257 5.406523 6.925695 10.123530 2.553373 15 C 1.296797 4.929698 6.484664 8.868315 2.546306 16 C 5.508262 4.199737 4.379270 12.879338 2.574754 17 C 5.473650 3.651654 4.517697 12.162333 2.547828 18 C 1.379048 6.023134 7.795234 6.865111 4.408484 19 C 6.841123 5.095140 4.850946 14.178272 3.864487 20 C 6.813194 4.640979 4.975625 13.519020 3.842108 21 C 6.042134 2.199896 1.322903 12.284020 3.533344 22 C 2.313750 6.499842 7.978137 7.767717 4.790063 23 C 7.379492 5.254572 5.111341 14.444939 4.328791 24 C 2.457353 6.731581 8.659780 5.389628 5.511431 25 C 6.437518 1.321988 1.355175 11.788159 4.084864 26 C 3.735587 7.966091 9.809842 4.831765 6.814770 27 C 2.838816 6.452318 8.555158 4.833234 5.539409 28 C 4.872913 8.810327 10.734160 3.509115 7.906569 29 C 4.221541 7.463680 9.596509 3.510561 6.832795 30 C 5.068342 8.587462 10.637966 2.595271 7.915576 31 C 6.469702 9.717117 11.783318 1.159827 9.236663 32 H 3.327570 4.962339 5.977443 10.938611 2.141267 33 H 2.953621 2.718888 4.199688 9.349386 2.163695 34 H 3.978870 3.304609 3.917323 10.979110 2.197513 35 H 2.804708 5.331899 7.108645 9.339621 2.827952 36 H 4.066924 5.511163 6.830774 11.085376 2.770619 37 H 3.275113 6.411629 7.883365 10.192944 3.500308 38 H 3.765304 1.996141 4.086647 9.639121 1.934734 39 H 5.243139 3.552167 4.839692 11.457852 2.711171 40 H 7.577120 5.915322 5.373662 15.021291 4.726319 41 H 7.552835 5.227851 5.582063 13.926110 4.710897 42 H 6.366229 3.227667 2.152016 12.879464 3.923538 43 H 3.356132 7.347528 8.724718 7.732912 5.806320 44 H 7.160560 2.101074 2.149841 11.988142 4.924123 45 H 4.091039 8.424269 10.120886 5.633837 7.123529 46 H 2.468030 5.638104 7.807864 5.651741 4.735016 47 H 5.836212 9.791431 11.655542 3.490587 8.895302 48 H 4.853905 7.547511 9.735256 3.492850 7.144987 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526252 2.528756 0.000000 14 C 1.532115 3.909993 3.078114 0.000000 15 C 1.507330 2.897078 3.869495 2.494697 0.000000 16 C 3.169948 3.087169 1.393689 3.847580 4.491770 17 C 3.562858 3.641477 1.394819 3.623481 4.909769 18 C 3.672238 4.402771 5.887659 4.292494 2.217508 19 C 4.449369 4.387757 2.448824 4.869624 5.830853 20 C 4.740694 4.801029 2.438337 4.686298 6.165437 21 C 4.828560 2.528758 3.455052 6.032556 5.410084 22 C 3.915560 4.544747 6.179271 4.770780 2.436449 23 C 5.074579 5.075572 2.792875 5.197096 6.527614 24 C 4.939419 5.511972 7.017436 5.350469 3.585204 25 C 5.612334 3.474294 4.081728 6.530768 6.170855 26 C 6.159589 6.691753 8.323207 6.587708 4.722711 27 C 5.221371 5.696031 7.002985 5.436111 4.123586 28 C 7.352499 7.803606 9.419783 7.672024 5.972102 29 C 6.582597 6.965233 8.270773 6.703727 5.508378 30 C 7.535454 7.923746 9.398115 7.723673 6.301570 31 C 8.916110 9.246808 10.699517 9.037523 7.718825 32 H 1.093567 2.823438 2.632577 2.150535 2.110572 33 H 2.842564 1.091703 3.462093 4.180638 2.622265 34 H 2.744911 1.089057 2.864845 4.224335 3.064506 35 H 2.166401 4.186602 3.544985 1.090471 2.752860 36 H 2.171144 4.246146 2.707714 1.092585 3.447078 37 H 2.163945 4.705921 4.019984 1.092507 2.726524 38 H 3.223698 2.422521 2.716312 3.776983 3.753587 39 H 3.747111 3.882965 2.129605 3.621564 4.933983 40 H 5.163915 5.067188 3.424239 5.653270 6.474373 41 H 5.620674 5.709988 3.422457 5.386033 7.020780 42 H 4.985393 2.864712 3.750290 6.271235 5.563166 43 H 4.950675 5.415571 7.178689 5.814338 3.496194 44 H 6.468057 4.457379 4.879938 7.254392 7.021529 45 H 6.339453 6.911439 8.605117 6.862626 4.847037 46 H 4.575699 5.048183 6.140503 4.718289 3.721257 47 H 8.288944 8.730187 10.411783 8.629151 6.866648 48 H 7.048924 7.364343 8.505943 7.056876 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627965 6.794393 0.000000 19 C 1.383786 2.782824 7.989660 0.000000 20 C 2.755757 1.390590 8.133055 2.424285 0.000000 21 C 3.503138 4.153052 6.830198 4.224700 4.786092 22 C 6.652381 7.277871 1.367467 8.007320 8.547398 23 C 2.365087 2.384347 8.633149 1.386048 1.385025 24 C 7.896796 7.766725 1.475716 9.250552 9.139631 25 C 4.675757 4.180480 7.306998 5.288268 4.842672 26 C 9.120809 9.131345 2.510309 10.486271 10.498652 27 C 8.067674 7.524266 2.483250 9.374601 8.902698 28 C 10.308926 10.119096 3.780646 11.667211 11.499408 29 C 9.385738 8.689210 3.762905 10.674529 10.056107 30 C 10.429293 9.923381 4.269876 11.754470 11.300961 31 C 11.776648 11.142508 5.705296 13.086857 12.509687 32 H 2.753435 3.844315 4.310442 3.981217 4.814144 33 H 4.137564 4.473238 3.609980 5.461308 5.725489 34 H 2.924514 4.163918 4.685042 4.205073 5.162261 35 H 4.573166 3.832826 4.106379 5.595530 4.991234 36 H 3.389159 2.998891 5.355538 4.175124 3.850420 37 H 4.567147 4.625695 4.322657 5.534454 5.580559 38 H 3.998036 2.878846 4.908515 5.047139 4.192683 39 H 3.350037 1.083006 6.583923 3.865787 2.146103 40 H 2.151686 3.865191 8.644954 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403226 4.637651 7.079714 4.051986 5.151406 43 H 7.569211 8.314962 2.211930 8.913802 9.571530 44 H 5.560389 4.719853 8.034851 6.055892 5.273246 45 H 9.259943 9.533222 2.740589 10.625845 10.873236 46 H 7.289241 6.552385 2.671270 8.554097 7.922547 47 H 11.249149 11.154624 4.655520 12.615050 12.532641 48 H 9.710407 8.759424 4.630188 10.945419 10.094115 21 22 23 24 25 21 C 0.000000 22 C 6.879707 0.000000 23 C 4.794276 8.841025 0.000000 24 C 7.831668 2.538568 9.780702 0.000000 25 C 2.090241 7.712182 5.337694 8.008306 0.000000 26 C 8.956316 3.033328 11.088179 1.400292 9.210067 27 C 7.899080 3.763339 9.717086 1.400087 7.713755 28 C 9.984848 4.413438 12.185817 2.421515 10.026709 29 C 9.045044 4.946593 10.946913 2.421522 8.666604 30 C 10.025992 5.209403 12.123477 2.794359 9.781394 31 C 11.256976 6.620916 13.394932 4.229802 10.860548 32 H 4.832047 4.222210 4.842533 5.693606 5.970139 33 H 3.240695 3.837324 6.111863 4.603660 3.883707 34 H 2.645460 4.506814 5.150963 5.941762 4.135716 35 H 6.340961 4.877892 5.741596 4.913149 6.511717 36 H 6.021107 5.792351 4.342332 6.410445 6.494740 37 H 6.910498 4.659010 5.957931 5.393341 7.551699 38 H 3.707486 5.653495 5.091702 5.581003 3.188974 39 H 4.605879 7.257928 3.369882 7.385677 4.197534 40 H 4.711239 8.512573 2.161110 9.970306 6.014876 41 H 5.593977 9.417493 2.143793 9.809658 5.321483 42 H 1.080347 6.925047 4.875382 8.200732 3.149627 43 H 7.618080 1.079845 9.810918 2.943215 8.516117 44 H 3.134324 8.550984 5.900619 8.600388 1.080344 45 H 9.173171 2.746517 11.342639 2.161853 9.651701 46 H 7.210079 4.023730 8.801612 2.145956 6.906234 47 H 10.885105 5.077513 13.182005 3.404453 10.989023 48 H 9.312394 5.884862 11.087677 3.404658 8.695713 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805046 6.145932 8.074119 7.524360 8.389760 33 H 5.744732 4.810687 6.817048 6.047986 6.947998 34 H 7.008014 6.345491 8.213999 7.654687 8.499802 35 H 6.208014 4.753260 7.158077 5.933564 7.041448 36 H 7.668589 6.415686 8.736033 7.653720 8.731087 37 H 6.494406 5.650601 7.607821 6.897230 7.785094 38 H 6.940095 5.166864 7.779502 6.241415 7.477365 39 H 8.778627 6.965437 9.658688 8.037782 9.330833 40 H 11.148104 10.201859 12.377756 11.529007 12.553616 41 H 11.191361 9.445587 12.119492 10.520488 11.815858 42 H 9.257179 8.434487 10.368225 9.638376 10.542304 43 H 2.931362 4.299553 4.260162 5.300616 5.284874 44 H 9.805623 8.155498 10.514859 8.989019 10.142723 45 H 1.084376 3.401791 2.132087 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261746 3.316131 0.000000 34 H 9.863757 2.595879 1.778730 0.000000 35 H 8.290718 3.058536 4.274437 4.726635 0.000000 36 H 10.018354 2.494293 4.741462 4.533672 1.776111 37 H 9.103980 2.475914 4.896141 4.856739 1.774528 38 H 8.643492 4.034869 2.566638 3.477958 3.475484 39 H 10.481072 4.297672 4.508467 4.620051 3.511430 40 H 13.912674 4.513632 6.141315 4.679874 6.473348 41 H 12.961110 5.788872 6.573289 6.162827 5.544997 42 H 11.821727 4.754468 3.634859 2.541870 6.739248 43 H 6.625172 5.158061 4.668444 5.281192 5.936031 44 H 11.126474 6.907391 4.773589 5.187332 7.119402 45 H 4.584070 6.830941 6.002433 7.062393 6.641853 46 H 4.598855 5.583470 4.264769 5.810347 3.948684 47 H 2.674809 8.949363 7.732860 9.072806 8.159134 48 H 2.675666 8.055524 6.498035 8.157919 6.177751 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975360 4.812361 0.000000 39 H 3.135334 4.678203 2.401712 0.000000 40 H 4.986901 6.192097 6.023736 4.948128 0.000000 41 H 4.510841 6.278292 4.741080 2.495395 4.297308 42 H 6.247491 7.042239 4.523986 5.261235 4.306522 43 H 6.831427 5.626115 6.641828 8.315984 9.351577 44 H 7.182065 8.308155 3.713303 4.573621 6.813123 45 H 7.950692 6.658858 7.493788 9.290993 11.199995 46 H 5.620708 5.092356 4.207799 5.937776 9.433587 47 H 9.705381 8.495290 8.826163 10.719884 13.288431 48 H 7.922199 7.343356 6.295835 8.002693 11.857129 41 42 43 44 45 41 H 0.000000 42 H 6.049655 0.000000 43 H 10.460683 7.595421 0.000000 44 H 5.553269 4.165320 9.357863 0.000000 45 H 11.635334 9.351935 2.297313 10.328858 0.000000 46 H 8.421690 7.814556 4.764755 7.318314 4.294074 47 H 13.172892 11.221974 4.718015 11.487190 2.455936 48 H 10.455795 9.999498 6.316579 8.894874 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833376 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6012670997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5591282076 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3061 377. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000426 -0.000002868 -0.000001863 2 9 0.000000253 -0.000001898 -0.000000461 3 9 -0.000000284 0.000001537 0.000000143 4 8 -0.000000175 0.000001381 0.000000428 5 7 -0.000000066 -0.000000664 0.000002848 6 7 0.000000246 -0.000000232 -0.000001307 7 7 0.000000144 0.000000543 0.000003124 8 7 0.000000136 -0.000000883 0.000004561 9 7 -0.000000330 0.000001654 -0.000000133 10 6 -0.000000040 0.000000155 0.000000018 11 6 0.000000008 -0.000000337 -0.000001489 12 6 0.000000187 -0.000001156 0.000001117 13 6 -0.000000139 0.000000490 0.000000147 14 6 -0.000000184 0.000000955 -0.000002528 15 6 -0.000000080 -0.000001032 -0.000001368 16 6 0.000000178 -0.000000506 -0.000000086 17 6 -0.000000288 0.000001899 0.000000314 18 6 0.000000325 -0.000001226 -0.000001265 19 6 -0.000000019 -0.000000195 -0.000000105 20 6 -0.000000263 0.000002293 0.000000350 21 6 0.000000145 -0.000001328 0.000003349 22 6 0.000000348 -0.000002560 -0.000001852 23 6 -0.000000159 0.000001220 0.000000156 24 6 0.000000026 -0.000000647 -0.000001171 25 6 0.000000003 0.000000473 0.000004481 26 6 0.000000015 -0.000001398 -0.000001558 27 6 -0.000000109 0.000000755 -0.000000391 28 6 0.000000092 -0.000000984 -0.000001030 29 6 -0.000000475 0.000001453 -0.000000370 30 6 -0.000000255 0.000000538 -0.000000593 31 6 0.000000284 0.000001355 -0.000000576 32 1 0.000000156 -0.000001165 -0.000001789 33 1 0.000000240 -0.000001191 0.000001302 34 1 0.000000303 -0.000002097 0.000000855 35 1 -0.000000279 0.000001773 -0.000002223 36 1 -0.000000227 0.000001418 -0.000002545 37 1 -0.000000118 0.000000568 -0.000003628 38 1 -0.000000178 0.000001436 0.000001549 39 1 -0.000000377 0.000002726 0.000000579 40 1 0.000000144 -0.000001020 -0.000000301 41 1 -0.000000491 0.000003356 0.000000602 42 1 0.000000413 -0.000002340 0.000002897 43 1 0.000000467 -0.000003541 -0.000001817 44 1 -0.000000140 0.000001273 0.000005260 45 1 0.000000378 -0.000002509 -0.000002006 46 1 -0.000000167 0.000001468 -0.000000257 47 1 0.000000255 -0.000001479 -0.000001536 48 1 -0.000000328 0.000002537 0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005260 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000494 RMS 0.000000116 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -3.09D-11 DEPred=-4.41D-11 R= 7.02D-01 Trust test= 7.02D-01 RLast= 9.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.98882949D-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: 0.33829 0.66171 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 0.00000 3.29908 R2 3.24297 0.00000 -0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 -0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 -0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 0.00000 -0.00000 1.83757 R7 2.55733 0.00000 -0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 -0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 0.00000 2.19176 R16 2.94525 0.00000 -0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 0.00000 2.92708 R18 2.90266 0.00000 -0.00000 0.00000 0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 -0.00000 0.00000 -0.00000 2.06302 R23 2.05802 0.00000 -0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 0.00000 -0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 0.00000 -0.00000 2.06469 R28 2.06454 0.00000 -0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 0.00000 0.00000 -0.00000 0.00000 2.61925 R35 2.04548 0.00000 0.00000 -0.00000 0.00000 2.04548 R36 2.61732 0.00000 -0.00000 0.00000 0.00000 2.61732 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 -0.00000 -0.00000 0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R43 2.61830 0.00000 0.00000 -0.00000 0.00000 2.61830 R44 2.04917 -0.00000 -0.00000 0.00000 0.00000 2.04917 R45 2.61912 -0.00000 -0.00000 0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 -0.00000 0.00000 0.00000 2.04846 R49 2.64407 0.00000 0.00000 -0.00000 0.00000 2.64407 R50 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 -0.00000 0.00000 0.00000 2.71260 A1 1.56136 0.00000 -0.00000 0.00000 0.00000 1.56136 A2 1.87569 -0.00000 -0.00000 0.00000 0.00000 1.87569 A3 2.09721 -0.00000 0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 0.00000 -0.00000 0.00000 -0.00000 1.91070 A5 2.26821 0.00000 -0.00000 0.00000 -0.00000 2.26821 A6 1.95297 0.00000 -0.00000 0.00000 -0.00000 1.95297 A7 1.79173 -0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 0.00000 -0.00000 0.00000 -0.00000 1.79082 A9 1.87538 -0.00000 0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 -0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 -0.00000 0.00000 0.00000 1.92960 A12 1.92490 0.00000 -0.00000 0.00000 -0.00000 1.92490 A13 1.91008 -0.00000 -0.00000 0.00000 0.00000 1.91008 A14 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 0.00000 -0.00000 0.00000 1.94445 A16 1.95992 0.00000 -0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 0.00000 -0.00000 0.00000 0.00000 1.85630 A18 1.92548 -0.00000 -0.00000 0.00000 -0.00000 1.92548 A19 1.89944 0.00000 0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 0.00000 -0.00000 0.00000 1.87472 A21 1.93250 -0.00000 -0.00000 0.00000 0.00000 1.93250 A22 1.89715 0.00000 0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 0.00000 -0.00000 0.00000 0.00000 1.89912 A25 1.94837 0.00000 0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 -0.00000 0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 0.00000 0.00000 0.00000 0.00000 2.10632 A29 2.03128 0.00000 -0.00000 0.00000 -0.00000 2.03128 A30 1.92431 0.00000 -0.00000 0.00000 0.00000 1.92431 A31 1.92868 -0.00000 0.00000 -0.00000 0.00000 1.92868 A32 1.91882 -0.00000 -0.00000 0.00000 -0.00000 1.91882 A33 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 0.00000 0.00000 -0.00000 0.00000 1.89820 A35 1.89261 0.00000 0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 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0.00000 1.92810 A55 2.14125 0.00000 -0.00000 0.00000 -0.00000 2.14125 A56 2.21382 0.00000 0.00000 -0.00000 0.00000 2.21383 A57 1.92114 0.00000 -0.00000 -0.00000 -0.00000 1.92114 A58 2.11133 -0.00000 0.00000 0.00000 0.00000 2.11133 A59 2.25062 -0.00000 -0.00000 -0.00000 -0.00000 2.25062 A60 2.06846 0.00000 -0.00000 0.00000 -0.00000 2.06846 A61 2.08445 -0.00000 0.00000 -0.00000 -0.00000 2.08445 A62 2.13027 -0.00000 -0.00000 0.00000 0.00000 2.13027 A63 2.12162 -0.00000 -0.00000 -0.00000 -0.00000 2.12162 A64 2.08392 -0.00000 -0.00000 0.00000 -0.00000 2.08392 A65 2.07764 0.00000 0.00000 -0.00000 0.00000 2.07764 A66 2.00330 0.00000 -0.00000 0.00000 0.00000 2.00330 A67 2.12355 -0.00000 -0.00000 -0.00000 -0.00000 2.12355 A68 2.15632 0.00000 0.00000 -0.00000 0.00000 2.15632 A69 2.10725 0.00000 -0.00000 0.00000 -0.00000 2.10725 A70 2.10143 0.00000 -0.00000 -0.00000 -0.00000 2.10143 A71 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A72 2.10697 0.00000 -0.00000 -0.00000 -0.00000 2.10697 A73 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3.14063 -0.00000 0.00000 0.00000 0.00000 3.14063 D116 0.00088 -0.00000 0.00000 -0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 0.00000 -0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.244919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708882 2.595366 2 9 0 -3.549897 -0.981847 1.771369 3 9 0 -6.992979 -0.952895 -1.393264 4 8 0 -0.814896 0.231191 -1.270373 5 7 0 -2.111721 2.017695 0.699427 6 7 0 1.553705 -1.055948 0.250852 7 7 0 -1.843996 2.724642 -0.423033 8 7 0 -3.651463 3.571098 0.626982 9 7 0 8.626128 1.001735 -1.667476 10 6 0 -1.512630 -0.224616 -0.138029 11 6 0 -0.879757 -1.584677 0.284826 12 6 0 -1.359971 0.815572 0.999483 13 6 0 -2.998399 -0.432617 -0.467548 14 6 0 -0.817425 -2.562695 -0.892871 15 6 0 0.487347 -1.413740 0.896257 16 6 0 -3.943222 -0.796303 0.490268 17 6 0 -3.470654 -0.255258 -1.767948 18 6 0 2.655983 -0.987367 1.076716 19 6 0 -5.286858 -0.977071 0.213089 20 6 0 -4.810290 -0.426565 -2.099266 21 6 0 -3.195481 2.528524 1.301661 22 6 0 2.413457 -1.305274 2.384417 23 6 0 -5.696582 -0.784503 -1.096938 24 6 0 3.950455 -0.574593 0.500786 25 6 0 -2.794221 3.643726 -0.420090 26 6 0 5.148905 -0.723986 1.209460 27 6 0 3.985162 -0.018164 -0.783514 28 6 0 6.353261 -0.318277 0.657504 29 6 0 5.184380 0.389020 -1.346549 30 6 0 6.374170 0.241662 -0.625168 31 6 0 7.619619 0.661825 -1.202074 32 1 0 -1.533295 -2.001974 1.055955 33 1 0 -0.304785 1.077921 1.097319 34 1 0 -1.724097 0.427697 1.949752 35 1 0 -0.155897 -2.177034 -1.669256 36 1 0 -1.812403 -2.713211 -1.318437 37 1 0 -0.436374 -3.529177 -0.554810 38 1 0 -1.006737 1.179325 -1.369379 39 1 0 -2.756417 0.018030 -2.534812 40 1 0 -5.984388 -1.255933 0.992395 41 1 0 -5.164704 -0.286485 -3.113106 42 1 0 -3.603689 2.118388 2.213968 43 1 0 3.097933 -1.312035 3.219589 44 1 0 -2.863462 4.390505 -1.197694 45 1 0 5.150331 -1.171974 2.196970 46 1 0 3.058047 0.092343 -1.333316 47 1 0 7.277075 -0.438596 1.211707 48 1 0 5.203448 0.821613 -2.340396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446700 0.000000 3 F 8.750546 4.676596 0.000000 4 O 4.602673 4.266601 6.291731 0.000000 5 N 5.071719 3.494948 6.085264 2.958625 0.000000 6 N 2.560236 5.325806 8.703995 3.095338 4.804565 7 N 5.961698 4.632878 6.401379 2.827424 1.353280 8 N 7.155689 4.695663 5.976089 4.775045 2.188404 9 N 9.349481 12.806867 15.743324 9.480736 11.042455 10 C 3.851528 2.893035 5.669235 1.405986 2.467428 11 C 2.835342 3.114941 6.370762 2.391700 3.829715 12 C 3.661864 2.936375 6.370517 2.406419 1.449229 13 C 5.012731 2.370349 4.133316 2.419268 2.855182 14 C 3.921931 4.130818 6.401508 2.819276 5.019023 15 C 1.745798 4.153515 7.836425 3.015945 4.309135 16 C 5.232020 1.352905 3.587928 3.733902 3.364035 17 C 6.248241 3.613997 3.610243 2.745409 3.619524 18 C 2.534929 6.244639 9.960143 4.363566 5.648340 19 C 6.539249 2.333515 2.343459 4.864052 4.391656 20 C 7.395918 4.108375 2.353634 4.133144 4.592316 21 C 5.938542 3.559346 5.814111 4.190499 1.340958 22 C 1.716103 6.003501 10.142785 5.112776 5.861617 23 C 7.494040 3.588090 1.340451 4.989246 4.891879 24 C 3.982462 7.618105 11.112573 5.147316 6.596166 25 C 7.097037 5.173921 6.301235 4.035604 2.088803 26 C 4.707763 8.720744 12.419819 6.529077 7.777765 27 C 4.968322 8.014563 11.034722 4.831125 6.596652 28 C 6.081623 9.987670 13.517784 7.443191 8.781483 29 C 6.286883 9.374875 12.251163 6.001835 7.750593 30 C 6.760762 10.282386 13.442381 7.217968 8.770359 31 C 8.192099 11.674806 14.702785 8.445777 10.007650 32 H 2.776648 2.370477 6.075145 3.303774 4.076694 33 H 3.337934 3.902273 7.420185 2.565761 2.075214 34 H 3.338710 2.313478 6.390845 3.351786 2.059529 35 H 4.386683 4.978514 6.951285 2.528426 5.199198 36 H 4.789368 3.945048 5.471989 3.109153 5.151974 37 H 3.829585 4.646936 7.094314 3.846515 5.928549 38 H 5.213286 4.582861 6.354685 0.972400 2.490745 39 H 6.454323 4.491387 4.493804 2.326747 3.856760 40 H 6.945962 2.570734 2.607768 5.835693 5.079373 41 H 8.348579 5.191265 2.597027 4.752314 5.400496 42 H 5.815970 3.132132 5.825134 4.845566 2.128366 43 H 2.453221 6.811755 11.101076 6.152360 6.676737 44 H 8.044328 6.176463 6.755967 4.637003 3.129602 45 H 4.442049 8.712706 12.664823 7.040971 8.071805 46 H 4.895416 7.379558 10.105406 3.875942 5.879246 47 H 6.783432 10.855029 14.514985 8.490543 9.718297 48 H 7.107693 9.837689 12.361180 6.141173 8.011419 6 7 8 9 10 6 N 0.000000 7 N 5.127509 0.000000 8 N 6.974582 2.255207 0.000000 9 N 7.611387 10.683658 12.751683 0.000000 10 C 3.200742 2.981468 4.423493 10.326547 0.000000 11 C 2.490471 4.472254 5.863569 10.043051 1.558557 12 C 3.542956 2.429482 3.603141 10.337770 1.548945 13 C 4.650407 3.361981 4.201694 11.773989 1.536020 14 C 3.033257 5.406527 6.925688 10.123531 2.553373 15 C 1.296797 4.929695 6.484665 8.868315 2.546306 16 C 5.508260 4.199753 4.379271 12.879338 2.574754 17 C 5.473650 3.651659 4.517675 12.162330 2.547829 18 C 1.379048 6.023127 7.795238 6.865111 4.408484 19 C 6.841121 5.095157 4.850945 14.178271 3.864487 20 C 6.813193 4.640987 4.975603 13.519017 3.842108 21 C 6.042136 2.199896 1.322903 12.284027 3.533338 22 C 2.313750 6.499839 7.978148 7.767716 4.790065 23 C 7.379491 5.254586 5.111329 14.444936 4.328791 24 C 2.457353 6.731572 8.659783 5.389628 5.511431 25 C 6.437511 1.321988 1.355175 11.788149 4.084862 26 C 3.735584 7.966098 9.809867 4.831765 6.814774 27 C 2.838819 6.452288 8.555136 4.833234 5.539404 28 C 4.872911 8.810331 10.734182 3.509115 7.906572 29 C 4.221543 7.463651 9.596487 3.510561 6.832790 30 C 5.068342 8.587450 10.637967 2.595271 7.915576 31 C 6.469703 9.717105 11.783319 1.159827 9.236663 32 H 3.327570 4.962342 5.977440 10.938611 2.141267 33 H 2.953623 2.718884 4.199691 9.349391 2.163695 34 H 3.978876 3.304609 3.917324 10.979118 2.197513 35 H 2.804708 5.331902 7.108637 9.339622 2.827953 36 H 4.066924 5.511169 6.830764 11.085377 2.770619 37 H 3.275114 6.411631 7.883358 10.192946 3.500308 38 H 3.765296 1.996141 4.086638 9.639113 1.934735 39 H 5.243139 3.552165 4.839664 11.457848 2.711171 40 H 7.577118 5.915342 5.373668 15.021290 4.726319 41 H 7.552834 5.227856 5.582035 13.926105 4.710898 42 H 6.366235 3.227668 2.152016 12.879478 3.923530 43 H 3.356132 7.347524 8.724732 7.732909 5.806322 44 H 7.160551 2.101074 2.149842 11.988124 4.924122 45 H 4.091034 8.424289 10.120928 5.633837 7.123536 46 H 2.468037 5.638053 7.807819 5.651741 4.735004 47 H 5.836209 9.791444 11.655578 3.490587 8.895308 48 H 4.853909 7.547468 9.735217 3.492850 7.144979 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528756 0.000000 14 C 1.532115 3.909993 3.078113 0.000000 15 C 1.507329 2.897079 3.869495 2.494696 0.000000 16 C 3.169945 3.087171 1.393689 3.847573 4.491770 17 C 3.562862 3.641474 1.394819 3.623486 4.909770 18 C 3.672237 4.402776 5.887660 4.292493 2.217508 19 C 4.449367 4.387758 2.448824 4.869618 5.830852 20 C 4.740697 4.801026 2.438337 4.686300 6.165439 21 C 4.828556 2.528758 3.455040 6.032548 5.410086 22 C 3.915560 4.544754 6.179274 4.770779 2.436449 23 C 5.074579 5.075571 2.792875 5.197094 6.527614 24 C 4.939419 5.511976 7.017436 5.350469 3.585204 25 C 5.612332 3.474294 4.081729 6.530766 6.170852 26 C 6.159586 6.691770 8.323209 6.587696 4.722708 27 C 5.221375 5.696020 7.002980 5.436124 4.123588 28 C 7.352496 7.803621 9.419785 7.672015 5.972101 29 C 6.582600 6.965224 8.270768 6.703739 5.508380 30 C 7.535454 7.923749 9.398114 7.723674 6.301570 31 C 8.916111 9.246811 10.699516 9.037525 7.718825 32 H 1.093567 2.823436 2.632579 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180639 2.622265 34 H 2.744912 1.089057 2.864844 4.224336 3.064512 35 H 2.166401 4.186604 3.544983 1.090471 2.752860 36 H 2.171145 4.246146 2.707712 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223697 2.422519 2.716316 3.776985 3.753582 39 H 3.747116 3.882960 2.129605 3.621575 4.933985 40 H 5.163912 5.067190 3.424239 5.653261 6.474373 41 H 5.620678 5.709984 3.422457 5.386039 7.020783 42 H 4.985387 2.864712 3.750271 6.271225 5.563171 43 H 4.950675 5.415578 7.178692 5.814336 3.496194 44 H 6.468056 4.457379 4.879942 7.254391 7.021525 45 H 6.339446 6.911464 8.605121 6.862604 4.847032 46 H 4.575706 5.048158 6.140495 4.718316 3.721261 47 H 8.288940 8.730208 10.411787 8.629136 6.866645 48 H 7.048930 7.364326 8.505936 7.056897 6.141200 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627965 6.794393 0.000000 19 C 1.383786 2.782825 7.989660 0.000000 20 C 2.755757 1.390590 8.133055 2.424285 0.000000 21 C 3.503135 4.153030 6.830207 4.224694 4.786069 22 C 6.652384 7.277873 1.367467 8.007324 8.547401 23 C 2.365087 2.384347 8.633150 1.386048 1.385025 24 C 7.896797 7.766724 1.475716 9.250552 9.139630 25 C 4.675768 4.180473 7.306994 5.288281 4.842668 26 C 9.120813 9.131345 2.510309 10.486274 10.498651 27 C 8.067669 7.524262 2.483249 9.374597 8.902695 28 C 10.308929 10.119095 3.780646 11.667213 11.499407 29 C 9.385734 8.689206 3.762904 10.674526 10.056102 30 C 10.429293 9.923379 4.269876 11.754470 11.300958 31 C 11.776648 11.142505 5.705296 13.086856 12.509683 32 H 2.753433 3.844321 4.310442 3.981216 4.814149 33 H 4.137565 4.473237 3.609984 5.461309 5.725487 34 H 2.924514 4.163914 4.685051 4.205072 5.162257 35 H 4.573159 3.832829 4.106378 5.595524 4.991235 36 H 3.389149 2.998898 5.355536 4.175115 3.850424 37 H 4.567140 4.625701 4.322656 5.534447 5.580563 38 H 3.998041 2.878849 4.908508 5.047145 4.192688 39 H 3.350037 1.083006 6.583922 3.865787 2.146103 40 H 2.151686 3.865191 8.644955 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403212 4.637623 7.079728 4.051967 5.151374 43 H 7.569216 8.314965 2.211930 8.913807 9.571534 44 H 5.560403 4.719850 8.034844 6.055909 5.273247 45 H 9.259949 9.533222 2.740588 10.625849 10.873235 46 H 7.289233 6.552379 2.671270 8.554090 7.922542 47 H 11.249155 11.154624 4.655520 12.615054 12.532640 48 H 9.710401 8.759418 4.630188 10.945413 10.094109 21 22 23 24 25 21 C 0.000000 22 C 6.879721 0.000000 23 C 4.794261 8.841028 0.000000 24 C 7.831676 2.538567 9.780701 0.000000 25 C 2.090241 7.712183 5.337700 8.008301 0.000000 26 C 8.956344 3.033330 11.088179 1.400292 9.210080 27 C 7.899064 3.763336 9.717082 1.400087 7.713725 28 C 9.984873 4.413439 12.185818 2.421514 10.026719 29 C 9.045030 4.946590 10.946909 2.421522 8.666574 30 C 10.025998 5.209401 12.123475 2.794358 9.781385 31 C 11.256982 6.620915 13.394929 4.229802 10.860538 32 H 4.832044 4.222210 4.842535 5.693606 5.970140 33 H 3.240699 3.837327 6.111863 4.603664 3.883706 34 H 2.645462 4.506826 5.150960 5.941771 4.135717 35 H 6.340954 4.877890 5.741592 4.913148 6.511713 36 H 6.021096 5.792349 4.342329 6.410444 6.494739 37 H 6.910492 4.659006 5.957929 5.393341 7.551697 38 H 3.707478 5.653490 5.091708 5.580995 3.188968 39 H 4.605853 7.257930 3.369883 7.385675 4.197517 40 H 4.711238 8.512577 2.161110 9.970307 6.014893 41 H 5.593951 9.417496 2.143793 9.809656 5.321474 42 H 1.080347 6.925068 4.875355 8.200746 3.149627 43 H 7.618097 1.079845 9.810922 2.943213 8.516120 44 H 3.134324 8.550982 5.900630 8.600378 1.080344 45 H 9.173214 2.746522 11.342640 2.161853 9.651729 46 H 7.210042 4.023726 8.801606 2.145956 6.906182 47 H 10.885143 5.077515 13.182006 3.404453 10.989045 48 H 9.312365 5.884858 11.087672 3.404658 8.695666 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805043 6.145935 8.074116 7.524363 8.389760 33 H 5.744752 4.810674 6.817066 6.047976 6.948002 34 H 7.008036 6.345485 8.214019 7.654683 8.499810 35 H 6.208001 4.753276 7.158067 5.933577 7.041448 36 H 7.668578 6.415698 8.736024 7.653732 8.731087 37 H 6.494389 5.650620 7.607807 6.897246 7.785095 38 H 6.940096 5.166844 7.779501 6.241397 7.477356 39 H 8.778626 6.965433 9.658686 8.037778 9.330830 40 H 11.148107 10.201856 12.377759 11.529003 12.553616 41 H 11.191359 9.445584 12.119490 10.520484 11.815854 42 H 9.257215 8.434478 10.368258 9.638369 10.542318 43 H 2.931365 4.299547 4.260163 5.300610 5.284871 44 H 9.805632 8.155462 10.514864 8.988982 10.142708 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261751 3.316127 0.000000 34 H 9.863765 2.595878 1.778730 0.000000 35 H 8.290719 3.058536 4.274440 4.726637 0.000000 36 H 10.018356 2.494293 4.741463 4.533670 1.776111 37 H 9.103981 2.475913 4.896141 4.856739 1.774528 38 H 8.643484 4.034869 2.566636 3.477956 3.475486 39 H 10.481068 4.297679 4.508464 4.620046 3.511438 40 H 13.912674 4.513629 6.141317 4.679874 6.473339 41 H 12.961105 5.788878 6.573287 6.162822 5.545001 42 H 11.821741 4.754462 3.634865 2.541872 6.739239 43 H 6.625169 5.158062 4.668448 5.281205 5.936028 44 H 11.126457 6.907392 4.773587 5.187333 7.119399 45 H 4.584070 6.830935 6.002462 7.062424 6.641830 46 H 4.598855 5.583475 4.264738 5.810328 3.948717 47 H 2.674809 8.949359 7.732885 9.072832 8.159117 48 H 2.675666 8.055529 6.498016 8.157906 6.177774 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975365 4.812362 0.000000 39 H 3.135347 4.678214 2.401712 0.000000 40 H 4.986889 6.192087 6.023742 4.948128 0.000000 41 H 4.510849 6.278299 4.741084 2.495396 4.297308 42 H 6.247475 7.042230 4.523977 5.261206 4.306508 43 H 6.831425 5.626112 6.641823 8.315986 9.351582 44 H 7.182067 8.308154 3.713298 4.573607 6.813145 45 H 7.950671 6.658827 7.493793 9.290992 11.200001 46 H 5.620733 5.092393 4.207767 5.937770 9.433579 47 H 9.705365 8.495268 8.826167 10.719883 13.288436 48 H 7.922219 7.343384 6.295811 8.002687 11.857124 41 42 43 44 45 41 H 0.000000 42 H 6.049620 0.000000 43 H 10.460686 7.595447 0.000000 44 H 5.553265 4.165320 9.357862 0.000000 45 H 11.635332 9.351986 2.297325 10.328882 0.000000 46 H 8.421687 7.814526 4.764746 7.318255 4.294074 47 H 13.172890 11.222019 4.718020 11.487206 2.455937 48 H 10.455790 9.999476 6.316572 8.894818 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479676 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833375 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6012987171 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5591598073 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 -0.000000 -0.000001 Rot= 1.000000 0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2866 1257. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000368 -0.000002899 -0.000001924 2 9 0.000000274 -0.000001924 -0.000000351 3 9 -0.000000269 0.000001536 0.000000138 4 8 -0.000000269 0.000001310 0.000000466 5 7 -0.000000012 -0.000000752 0.000002453 6 7 -0.000000168 -0.000000363 -0.000001158 7 7 -0.000000048 0.000000377 0.000003404 8 7 0.000000120 -0.000000645 0.000004506 9 7 -0.000000346 0.000001653 -0.000000125 10 6 0.000000003 0.000000093 0.000000185 11 6 0.000000031 -0.000000213 -0.000001443 12 6 0.000000212 -0.000001070 0.000001164 13 6 -0.000000032 0.000000511 0.000000062 14 6 -0.000000168 0.000000941 -0.000002538 15 6 0.000000335 -0.000000916 -0.000001588 16 6 0.000000118 -0.000000504 -0.000000161 17 6 -0.000000268 0.000001934 0.000000370 18 6 0.000000114 -0.000001238 -0.000001464 19 6 -0.000000069 -0.000000206 -0.000000224 20 6 -0.000000378 0.000002279 0.000000408 21 6 0.000000387 -0.000001435 0.000003371 22 6 0.000000367 -0.000002633 -0.000001597 23 6 -0.000000032 0.000001252 0.000000213 24 6 0.000000129 -0.000000624 -0.000001130 25 6 0.000000070 0.000000434 0.000004482 26 6 0.000000257 -0.000001352 -0.000001509 27 6 -0.000000134 0.000000802 -0.000000604 28 6 0.000000021 -0.000000791 -0.000001256 29 6 -0.000000143 0.000001337 -0.000000262 30 6 -0.000000132 0.000000566 -0.000000611 31 6 -0.000000040 0.000001233 -0.000000435 32 1 0.000000152 -0.000001149 -0.000001824 33 1 0.000000154 -0.000001196 0.000001328 34 1 0.000000285 -0.000002104 0.000000830 35 1 -0.000000283 0.000001773 -0.000002216 36 1 -0.000000247 0.000001409 -0.000002555 37 1 -0.000000116 0.000000575 -0.000003657 38 1 -0.000000161 0.000001523 0.000001510 39 1 -0.000000401 0.000002717 0.000000531 40 1 0.000000174 -0.000001033 -0.000000314 41 1 -0.000000480 0.000003390 0.000000604 42 1 0.000000320 -0.000002368 0.000002972 43 1 0.000000515 -0.000003519 -0.000001761 44 1 -0.000000166 0.000001306 0.000005263 45 1 0.000000337 -0.000002429 -0.000001935 46 1 -0.000000212 0.000001367 -0.000000291 47 1 0.000000192 -0.000001397 -0.000001496 48 1 -0.000000359 0.000002440 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005263 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000033 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 1.18D-11 DEPred=-5.24D-11 R=-2.25D-01 Trust test=-2.25D-01 RLast= 7.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.95629655D-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: 0.78631 0.21369 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 -0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 -0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 -0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.843159D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708887 2.595365 2 9 0 -3.549898 -0.981847 1.771369 3 9 0 -6.992978 -0.952893 -1.393265 4 8 0 -0.814895 0.231190 -1.270372 5 7 0 -2.111720 2.017694 0.699427 6 7 0 1.553704 -1.055949 0.250852 7 7 0 -1.843995 2.724640 -0.423034 8 7 0 -3.651457 3.571102 0.626985 9 7 0 8.626125 1.001740 -1.667476 10 6 0 -1.512630 -0.224617 -0.138029 11 6 0 -0.879758 -1.584678 0.284826 12 6 0 -1.359971 0.815570 0.999484 13 6 0 -2.998399 -0.432618 -0.467548 14 6 0 -0.817426 -2.562696 -0.892872 15 6 0 0.487347 -1.413742 0.896257 16 6 0 -3.943222 -0.796303 0.490268 17 6 0 -3.470654 -0.255259 -1.767948 18 6 0 2.655982 -0.987369 1.076716 19 6 0 -5.286858 -0.977069 0.213088 20 6 0 -4.810289 -0.426564 -2.099266 21 6 0 -3.195477 2.528527 1.301663 22 6 0 2.413457 -1.305278 2.384417 23 6 0 -5.696582 -0.784502 -1.096939 24 6 0 3.950455 -0.574594 0.500786 25 6 0 -2.794217 3.643726 -0.420089 26 6 0 5.148903 -0.723981 1.209462 27 6 0 3.985161 -0.018168 -0.783516 28 6 0 6.353259 -0.318271 0.657505 29 6 0 5.184379 0.389017 -1.346551 30 6 0 6.374169 0.241665 -0.625168 31 6 0 7.619617 0.661829 -1.202074 32 1 0 -1.533295 -2.001975 1.055954 33 1 0 -0.304785 1.077918 1.097321 34 1 0 -1.724099 0.427696 1.949753 35 1 0 -0.155899 -2.177034 -1.669256 36 1 0 -1.812405 -2.713211 -1.318437 37 1 0 -0.436375 -3.529178 -0.554811 38 1 0 -1.006736 1.179324 -1.369378 39 1 0 -2.756416 0.018028 -2.534812 40 1 0 -5.984389 -1.255931 0.992395 41 1 0 -5.164703 -0.286485 -3.113107 42 1 0 -3.603685 2.118393 2.213971 43 1 0 3.097933 -1.312040 3.219588 44 1 0 -2.863458 4.390505 -1.197694 45 1 0 5.150330 -1.171966 2.196973 46 1 0 3.058046 0.092335 -1.333319 47 1 0 7.277073 -0.438585 1.211711 48 1 0 5.203447 0.821607 -2.340399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446702 0.000000 3 F 8.750547 4.676596 0.000000 4 O 4.602673 4.266601 6.291730 0.000000 5 N 5.071721 3.494948 6.085263 2.958625 0.000000 6 N 2.560236 5.325806 8.703995 3.095337 4.804564 7 N 5.961700 4.632877 6.401377 2.827423 1.353280 8 N 7.155691 4.695666 5.976095 4.775046 2.188404 9 N 9.349481 12.806866 15.743322 9.480734 11.042451 10 C 3.851529 2.893036 5.669234 1.405986 2.467428 11 C 2.835342 3.114942 6.370762 2.391700 3.829715 12 C 3.661866 2.936374 6.370517 2.406419 1.449229 13 C 5.012731 2.370349 4.133316 2.419268 2.855181 14 C 3.921930 4.130818 6.401508 2.819276 5.019023 15 C 1.745798 4.153516 7.836425 3.015944 4.309136 16 C 5.232021 1.352905 3.587928 3.733902 3.364034 17 C 6.248242 3.613997 3.610243 2.745408 3.619524 18 C 2.534929 6.244639 9.960143 4.363565 5.648340 19 C 6.539250 2.333515 2.343459 4.864052 4.391655 20 C 7.395918 4.108375 2.353634 4.133144 4.592315 21 C 5.938545 3.559349 5.814115 4.190500 1.340958 22 C 1.716104 6.003502 10.142785 5.112776 5.861618 23 C 7.494040 3.588090 1.340451 4.989246 4.891878 24 C 3.982462 7.618105 11.112572 5.147314 6.596164 25 C 7.097039 5.173922 6.301236 4.035604 2.088803 26 C 4.707763 8.720744 12.419818 6.529075 7.777761 27 C 4.968322 8.014563 11.034721 4.831123 6.596652 28 C 6.081623 9.987669 13.517783 7.443188 8.781478 29 C 6.286884 9.374875 12.251161 6.001833 7.750592 30 C 6.760762 10.282386 13.442379 7.217966 8.770356 31 C 8.192099 11.674805 14.702783 8.445774 10.007647 32 H 2.776648 2.370477 6.075145 3.303774 4.076693 33 H 3.337935 3.902272 7.420185 2.565762 2.075214 34 H 3.338713 2.313476 6.390844 3.351786 2.059529 35 H 4.386682 4.978514 6.951284 2.528425 5.199197 36 H 4.789367 3.945048 5.471989 3.109154 5.151974 37 H 3.829584 4.646937 7.094314 3.846515 5.928548 38 H 5.213287 4.582862 6.354684 0.972400 2.490745 39 H 6.454323 4.491387 4.493804 2.326747 3.856761 40 H 6.945964 2.570733 2.607768 5.835693 5.079372 41 H 8.348579 5.191265 2.597027 4.752314 5.400496 42 H 5.815973 3.132136 5.825140 4.845568 2.128366 43 H 2.453221 6.811756 11.101076 6.152359 6.676738 44 H 8.044330 6.176464 6.755967 4.637002 3.129602 45 H 4.442049 8.712706 12.664823 7.040969 8.071800 46 H 4.895417 7.379558 10.105404 3.875941 5.879248 47 H 6.783432 10.855028 14.514985 8.490541 9.718291 48 H 7.107693 9.837689 12.361177 6.141172 8.011419 6 7 8 9 10 6 N 0.000000 7 N 5.127507 0.000000 8 N 6.974581 2.255207 0.000000 9 N 7.611387 10.683653 12.751675 0.000000 10 C 3.200742 2.981467 4.423495 10.326545 0.000000 11 C 2.490471 4.472252 5.863571 10.043050 1.558557 12 C 3.542955 2.429482 3.603141 10.337768 1.548945 13 C 4.650407 3.361979 4.201697 11.773987 1.536019 14 C 3.033257 5.406525 6.925690 10.123532 2.553373 15 C 1.296797 4.929695 6.484665 8.868315 2.546306 16 C 5.508260 4.199751 4.379274 12.879336 2.574754 17 C 5.473649 3.651658 4.517680 12.162327 2.547829 18 C 1.379048 6.023126 7.795236 6.865111 4.408484 19 C 6.841121 5.095155 4.850949 14.178269 3.864487 20 C 6.813193 4.640985 4.975608 13.519014 3.842108 21 C 6.042135 2.199896 1.322903 12.284020 3.533340 22 C 2.313750 6.499839 7.978147 7.767716 4.790065 23 C 7.379490 5.254584 5.111334 14.444934 4.328791 24 C 2.457353 6.731569 8.659779 5.389628 5.511430 25 C 6.437509 1.321988 1.355175 11.788142 4.084862 26 C 3.735585 7.966094 9.809860 4.831766 6.814773 27 C 2.838818 6.452287 8.555134 4.833234 5.539403 28 C 4.872911 8.810326 10.734174 3.509115 7.906571 29 C 4.221543 7.463649 9.596484 3.510562 6.832789 30 C 5.068342 8.587446 10.637961 2.595271 7.915574 31 C 6.469703 9.717100 11.783311 1.159827 9.236661 32 H 3.327570 4.962341 5.977442 10.938611 2.141267 33 H 2.953622 2.718885 4.199690 9.349389 2.163695 34 H 3.978876 3.304609 3.917324 10.979117 2.197513 35 H 2.804709 5.331899 7.108637 9.339623 2.827952 36 H 4.066925 5.511167 6.830767 11.085378 2.770619 37 H 3.275114 6.411630 7.883360 10.192947 3.500308 38 H 3.765295 1.996139 4.086639 9.639109 1.934735 39 H 5.243137 3.552164 4.839669 11.457845 2.711171 40 H 7.577118 5.915340 5.373671 15.021289 4.726319 41 H 7.552833 5.227855 5.582041 13.926102 4.710897 42 H 6.366234 3.227668 2.152016 12.879472 3.923532 43 H 3.356132 7.347525 8.724731 7.732909 5.806322 44 H 7.160549 2.101074 2.149842 11.988117 4.924122 45 H 4.091035 8.424283 10.120920 5.633837 7.123535 46 H 2.468036 5.638054 7.807820 5.651742 4.735004 47 H 5.836209 9.791438 11.655568 3.490587 8.895306 48 H 4.853908 7.547467 9.735215 3.492850 7.144978 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526252 2.528755 0.000000 14 C 1.532115 3.909993 3.078112 0.000000 15 C 1.507329 2.897080 3.869495 2.494696 0.000000 16 C 3.169946 3.087170 1.393689 3.847573 4.491770 17 C 3.562861 3.641474 1.394819 3.623485 4.909770 18 C 3.672237 4.402776 5.887659 4.292494 2.217508 19 C 4.449367 4.387758 2.448824 4.869618 5.830853 20 C 4.740696 4.801026 2.438337 4.686299 6.165438 21 C 4.828558 2.528758 3.455044 6.032550 5.410086 22 C 3.915560 4.544754 6.179274 4.770779 2.436449 23 C 5.074579 5.075571 2.792874 5.197093 6.527615 24 C 4.939419 5.511975 7.017435 5.350469 3.585203 25 C 5.612332 3.474294 4.081730 6.530766 6.170852 26 C 6.159587 6.691767 8.323208 6.587699 4.722709 27 C 5.221374 5.696020 7.002979 5.436123 4.123587 28 C 7.352497 7.803618 9.419784 7.672017 5.972101 29 C 6.582600 6.965223 8.270767 6.703738 5.508379 30 C 7.535454 7.923747 9.398113 7.723674 6.301570 31 C 8.916111 9.246809 10.699514 9.037526 7.718825 32 H 1.093567 2.823436 2.632579 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180639 2.622265 34 H 2.744912 1.089057 2.864843 4.224336 3.064513 35 H 2.166401 4.186603 3.544982 1.090471 2.752860 36 H 2.171145 4.246146 2.707711 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726523 38 H 3.223697 2.422519 2.716316 3.776984 3.753582 39 H 3.747115 3.882961 2.129605 3.621572 4.933984 40 H 5.163912 5.067190 3.424239 5.653261 6.474373 41 H 5.620677 5.709984 3.422457 5.386038 7.020782 42 H 4.985390 2.864713 3.750276 6.271228 5.563172 43 H 4.950675 5.415579 7.178692 5.814336 3.496194 44 H 6.468056 4.457379 4.879942 7.254390 7.021525 45 H 6.339448 6.911461 8.605120 6.862608 4.847033 46 H 4.575704 5.048160 6.140494 4.718313 3.721260 47 H 8.288940 8.730204 10.411785 8.629139 6.866646 48 H 7.048928 7.364327 8.505935 7.056894 6.141199 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627965 6.794392 0.000000 19 C 1.383786 2.782825 7.989660 0.000000 20 C 2.755757 1.390590 8.133055 2.424285 0.000000 21 C 3.503138 4.153035 6.830205 4.224698 4.786074 22 C 6.652385 7.277873 1.367467 8.007324 8.547401 23 C 2.365087 2.384347 8.633149 1.386048 1.385025 24 C 7.896796 7.766722 1.475716 9.250551 9.139629 25 C 4.675769 4.180475 7.306993 5.288281 4.842669 26 C 9.120812 9.131343 2.510309 10.486273 10.498650 27 C 8.067669 7.524261 2.483249 9.374596 8.902693 28 C 10.308928 10.119094 3.780646 11.667212 11.499406 29 C 9.385733 8.689203 3.762904 10.674524 10.056100 30 C 10.429291 9.923377 4.269876 11.754468 11.300955 31 C 11.776646 11.142502 5.705296 13.086854 12.509681 32 H 2.753433 3.844321 4.310442 3.981217 4.814149 33 H 4.137564 4.473237 3.609983 5.461309 5.725488 34 H 2.924513 4.163914 4.685052 4.205071 5.162256 35 H 4.573159 3.832827 4.106378 5.595523 4.991233 36 H 3.389149 2.998897 5.355537 4.175115 3.850423 37 H 4.567140 4.625699 4.322656 5.534448 5.580562 38 H 3.998041 2.878849 4.908507 5.047145 4.192687 39 H 3.350037 1.083006 6.583921 3.865787 2.146103 40 H 2.151686 3.865191 8.644955 1.082420 3.409506 41 H 3.838781 2.163384 8.899943 3.399324 1.083099 42 H 3.403217 4.637629 7.079727 4.051974 5.151381 43 H 7.569216 8.314964 2.211930 8.913808 9.571534 44 H 5.560403 4.719851 8.034842 6.055908 5.273248 45 H 9.259949 9.533222 2.740588 10.625850 10.873235 46 H 7.289232 6.552377 2.671270 8.554089 7.922540 47 H 11.249154 11.154622 4.655520 12.615053 12.532639 48 H 9.710399 8.759415 4.630188 10.945411 10.094107 21 22 23 24 25 21 C 0.000000 22 C 6.879721 0.000000 23 C 4.794265 8.841028 0.000000 24 C 7.831673 2.538568 9.780700 0.000000 25 C 2.090241 7.712183 5.337701 8.008297 0.000000 26 C 8.956338 3.033330 11.088179 1.400292 9.210074 27 C 7.899063 3.763336 9.717081 1.400087 7.713723 28 C 9.984867 4.413439 12.185816 2.421514 10.026712 29 C 9.045028 4.946591 10.946907 2.421522 8.666571 30 C 10.025993 5.209402 12.123473 2.794359 9.781379 31 C 11.256976 6.620915 13.394927 4.229802 10.860532 32 H 4.832046 4.222210 4.842535 5.693606 5.970140 33 H 3.240698 3.837327 6.111862 4.603663 3.883706 34 H 2.645461 4.506828 5.150959 5.941771 4.135717 35 H 6.340955 4.877890 5.741591 4.913149 6.511712 36 H 6.021099 5.792349 4.342328 6.410445 6.494739 37 H 6.910494 4.659006 5.957930 5.393342 7.551697 38 H 3.707479 5.653490 5.091708 5.580993 3.188968 39 H 4.605858 7.257930 3.369882 7.385673 4.197520 40 H 4.711242 8.512578 2.161110 9.970307 6.014894 41 H 5.593956 9.417496 2.143793 9.809655 5.321476 42 H 1.080347 6.925068 4.875361 8.200744 3.149627 43 H 7.618097 1.079845 9.810923 2.943214 8.516120 44 H 3.134324 8.550982 5.900631 8.600374 1.080344 45 H 9.173207 2.746521 11.342640 2.161853 9.651722 46 H 7.210043 4.023727 8.801604 2.145956 6.906183 47 H 10.885134 5.077514 13.182005 3.404453 10.989036 48 H 9.312364 5.884859 11.087669 3.404658 8.695664 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805043 6.145934 8.074117 7.524362 8.389761 33 H 5.744748 4.810675 6.817062 6.047976 6.948001 34 H 7.008035 6.345487 8.214017 7.654683 8.499809 35 H 6.208004 4.753275 7.158069 5.933576 7.041449 36 H 7.668580 6.415697 8.736026 7.653731 8.731088 37 H 6.494392 5.650618 7.607810 6.897245 7.785096 38 H 6.940093 5.166843 7.779497 6.241395 7.477353 39 H 8.778624 6.965430 9.658684 8.037775 9.330827 40 H 11.148107 10.201855 12.377759 11.529002 12.553615 41 H 11.191358 9.445582 12.119488 10.520481 11.815851 42 H 9.257209 8.434477 10.368252 9.638367 10.542313 43 H 2.931365 4.299548 4.260163 5.300611 5.284872 44 H 9.805625 8.155460 10.514856 8.988978 10.142702 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261749 3.316126 0.000000 34 H 9.863764 2.595878 1.778730 0.000000 35 H 8.290721 3.058536 4.274440 4.726637 0.000000 36 H 10.018356 2.494292 4.741463 4.533670 1.776111 37 H 9.103983 2.475914 4.896141 4.856740 1.774528 38 H 8.643481 4.034869 2.566637 3.477957 3.475484 39 H 10.481065 4.297679 4.508465 4.620047 3.511435 40 H 13.912673 4.513630 6.141316 4.679872 6.473339 41 H 12.961103 5.788878 6.573287 6.162821 5.544998 42 H 11.821736 4.754466 3.634863 2.541871 6.739242 43 H 6.625170 5.158062 4.668448 5.281208 5.936029 44 H 11.126450 6.907392 4.773587 5.187332 7.119397 45 H 4.584070 6.830936 6.002458 7.062422 6.641834 46 H 4.598856 5.583474 4.264742 5.810331 3.948713 47 H 2.674809 8.949360 7.732880 9.072830 8.159120 48 H 2.675666 8.055528 6.498018 8.157908 6.177772 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975365 4.812361 0.000000 39 H 3.135346 4.678211 2.401713 0.000000 40 H 4.986889 6.192088 6.023742 4.948128 0.000000 41 H 4.510848 6.278298 4.741083 2.495395 4.297308 42 H 6.247479 7.042234 4.523979 5.261211 4.306514 43 H 6.831425 5.626111 6.641823 8.315985 9.351583 44 H 7.182066 8.308153 3.713297 4.573609 6.813145 45 H 7.950674 6.658832 7.493790 9.290991 11.200001 46 H 5.620730 5.092388 4.207767 5.937768 9.433578 47 H 9.705368 8.495272 8.826163 10.719880 13.288436 48 H 7.922217 7.343381 6.295810 8.002684 11.857122 41 42 43 44 45 41 H 0.000000 42 H 6.049626 0.000000 43 H 10.460686 7.595447 0.000000 44 H 5.553266 4.165320 9.357862 0.000000 45 H 11.635332 9.351980 2.297324 10.328874 0.000000 46 H 8.421684 7.814528 4.764748 7.318256 4.294074 47 H 13.172888 11.222012 4.718019 11.487197 2.455937 48 H 10.455787 9.999475 6.316573 8.894816 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479676 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833373 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6013107153 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5591718143 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 1329 231. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 2 cycles NFock= 2 Conv=0.58D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000341 -0.000002825 -0.000001888 2 9 0.000000283 -0.000001911 -0.000000367 3 9 -0.000000261 0.000001548 0.000000157 4 8 -0.000000237 0.000001329 0.000000468 5 7 0.000000173 -0.000000661 0.000002524 6 7 -0.000000144 -0.000000397 -0.000001170 7 7 -0.000000053 0.000000449 0.000003484 8 7 -0.000000047 -0.000000658 0.000004426 9 7 -0.000000315 0.000001639 -0.000000142 10 6 0.000000010 0.000000097 0.000000165 11 6 0.000000068 -0.000000283 -0.000001434 12 6 0.000000162 -0.000001037 0.000001152 13 6 -0.000000033 0.000000500 0.000000064 14 6 -0.000000154 0.000000929 -0.000002535 15 6 0.000000307 -0.000000949 -0.000001605 16 6 0.000000050 -0.000000527 -0.000000181 17 6 -0.000000290 0.000001945 0.000000367 18 6 0.000000065 -0.000001191 -0.000001493 19 6 -0.000000039 -0.000000211 -0.000000202 20 6 -0.000000386 0.000002275 0.000000421 21 6 0.000000349 -0.000001501 0.000003304 22 6 0.000000391 -0.000002638 -0.000001590 23 6 -0.000000047 0.000001208 0.000000181 24 6 0.000000147 -0.000000616 -0.000001120 25 6 0.000000095 0.000000432 0.000004487 26 6 0.000000255 -0.000001379 -0.000001499 27 6 -0.000000131 0.000000818 -0.000000596 28 6 0.000000074 -0.000000853 -0.000001262 29 6 -0.000000180 0.000001402 -0.000000264 30 6 -0.000000152 0.000000557 -0.000000601 31 6 -0.000000049 0.000001248 -0.000000424 32 1 0.000000161 -0.000001156 -0.000001826 33 1 0.000000158 -0.000001210 0.000001311 34 1 0.000000325 -0.000002108 0.000000809 35 1 -0.000000287 0.000001768 -0.000002211 36 1 -0.000000241 0.000001408 -0.000002555 37 1 -0.000000122 0.000000574 -0.000003647 38 1 -0.000000183 0.000001493 0.000001535 39 1 -0.000000391 0.000002759 0.000000553 40 1 0.000000164 -0.000001045 -0.000000321 41 1 -0.000000479 0.000003398 0.000000604 42 1 0.000000328 -0.000002384 0.000002969 43 1 0.000000515 -0.000003531 -0.000001770 44 1 -0.000000149 0.000001321 0.000005286 45 1 0.000000333 -0.000002475 -0.000001965 46 1 -0.000000215 0.000001413 -0.000000259 47 1 0.000000190 -0.000001442 -0.000001527 48 1 -0.000000358 0.000002475 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005286 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000065 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -2.91D-11 DEPred=-2.84D-12 R= 1.02D+01 Trust test= 1.02D+01 RLast= 1.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-8.93939009D-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: 0.38284 0.61716 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 -0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 -0.00000 0.00000 0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 -0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 -0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 -0.00000 0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 -0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 -0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 0.00000 -0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 -0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 0.00000 2.06454 R29 2.61498 0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 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2.04862 0.00000 -0.00000 0.00000 -0.00000 2.04862 R51 2.71260 0.00000 -0.00000 0.00000 -0.00000 2.71260 A1 1.56136 -0.00000 -0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 -0.00000 0.00000 0.00000 1.87569 A3 2.09721 -0.00000 0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 0.00000 -0.00000 0.00000 0.00000 1.91070 A5 2.26821 -0.00000 -0.00000 0.00000 0.00000 2.26821 A6 1.95297 0.00000 -0.00000 0.00000 0.00000 1.95297 A7 1.79173 0.00000 -0.00000 0.00000 0.00000 1.79173 A8 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 -0.00000 0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 -0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 0.00000 -0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 -0.00000 0.00000 0.00000 1.91008 A14 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 0.00000 -0.00000 0.00000 0.00000 1.95992 A17 1.85630 -0.00000 -0.00000 0.00000 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-0.00000 3.14063 D97 3.13973 0.00000 -0.00000 0.00000 0.00000 3.13973 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00193 0.00000 -0.00000 0.00000 0.00000 -0.00193 D100 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D101 -3.13027 -0.00000 -0.00000 -0.00000 -0.00000 -3.13027 D102 0.02490 -0.00000 0.00000 -0.00000 -0.00000 0.02490 D103 0.00963 -0.00000 0.00000 -0.00000 -0.00000 0.00963 D104 -3.11839 0.00000 0.00000 -0.00000 0.00000 -3.11839 D105 3.13232 0.00000 -0.00000 0.00000 0.00000 3.13232 D106 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D107 -0.00762 -0.00000 -0.00000 0.00000 0.00000 -0.00762 D108 3.13607 0.00000 -0.00000 0.00000 0.00000 3.13607 D109 -0.00514 0.00000 0.00000 0.00000 0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D111 3.12309 -0.00000 -0.00000 0.00000 -0.00000 3.12309 D112 -0.01174 -0.00000 -0.00000 0.00000 -0.00000 -0.01174 D113 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D115 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D116 0.00088 -0.00000 -0.00000 0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 -0.00000 0.00000 -0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 0.00000 0.00000 -0.00525 D121 0.00344 -0.00000 -0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-8.542023D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758886 -1.708880 2.595368 2 9 0 -3.549899 -0.981861 1.771366 3 9 0 -6.992976 -0.952897 -1.393270 4 8 0 -0.814895 0.231194 -1.270367 5 7 0 -2.111725 2.017695 0.699429 6 7 0 1.553705 -1.055946 0.250854 7 7 0 -1.843992 2.724644 -0.423028 8 7 0 -3.651465 3.571100 0.626976 9 7 0 8.626128 1.001729 -1.667484 10 6 0 -1.512631 -0.224615 -0.138025 11 6 0 -0.879757 -1.584676 0.284830 12 6 0 -1.359977 0.815571 0.999489 13 6 0 -2.998399 -0.432618 -0.467547 14 6 0 -0.817425 -2.562694 -0.892867 15 6 0 0.487348 -1.413738 0.896260 16 6 0 -3.943222 -0.796311 0.490265 17 6 0 -3.470653 -0.255252 -1.767946 18 6 0 2.655984 -0.987365 1.076717 19 6 0 -5.286857 -0.977079 0.213084 20 6 0 -4.810288 -0.426559 -2.099267 21 6 0 -3.195489 2.528524 1.301657 22 6 0 2.413460 -1.305272 2.384418 23 6 0 -5.696581 -0.784505 -1.096943 24 6 0 3.950456 -0.574592 0.500785 25 6 0 -2.794216 3.643728 -0.420090 26 6 0 5.148906 -0.723983 1.209459 27 6 0 3.985162 -0.018166 -0.783516 28 6 0 6.353262 -0.318277 0.657501 29 6 0 5.184380 0.389017 -1.346553 30 6 0 6.374171 0.241660 -0.625172 31 6 0 7.619619 0.661821 -1.202080 32 1 0 -1.533293 -2.001973 1.055959 33 1 0 -0.304792 1.077921 1.097331 34 1 0 -1.724109 0.427697 1.949756 35 1 0 -0.155899 -2.177032 -1.669252 36 1 0 -1.812404 -2.713210 -1.318432 37 1 0 -0.436373 -3.529175 -0.554806 38 1 0 -1.006733 1.179328 -1.369370 39 1 0 -2.756416 0.018041 -2.534808 40 1 0 -5.984388 -1.255948 0.992388 41 1 0 -5.164701 -0.286473 -3.113107 42 1 0 -3.603703 2.118388 2.213960 43 1 0 3.097936 -1.312033 3.219589 44 1 0 -2.863451 4.390508 -1.197694 45 1 0 5.150333 -1.171969 2.196970 46 1 0 3.058047 0.092340 -1.333318 47 1 0 7.277076 -0.438594 1.211704 48 1 0 5.203448 0.821607 -2.340401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446703 0.000000 3 F 8.750550 4.676596 0.000000 4 O 4.602671 4.266602 6.291730 0.000000 5 N 5.071722 3.494958 6.085263 2.958624 0.000000 6 N 2.560235 5.325806 8.703995 3.095336 4.804567 7 N 5.961696 4.632889 6.401384 2.827422 1.353280 8 N 7.155694 4.695679 5.976089 4.775041 2.188404 9 N 9.349481 12.806871 15.743322 9.480735 11.042461 10 C 3.851528 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114937 6.370763 2.391699 3.829715 12 C 3.661866 2.936378 6.370515 2.406420 1.449229 13 C 5.012733 2.370349 4.133316 2.419268 2.855182 14 C 3.921931 4.130809 6.401506 2.819277 5.019023 15 C 1.745798 4.153515 7.836426 3.015942 4.309137 16 C 5.232023 1.352905 3.587928 3.733902 3.364039 17 C 6.248244 3.613997 3.610243 2.745408 3.619519 18 C 2.534929 6.244641 9.960144 4.363563 5.648344 19 C 6.539253 2.333515 2.343459 4.864052 4.391659 20 C 7.395921 4.108375 2.353634 4.133144 4.592311 21 C 5.938549 3.559360 5.814107 4.190496 1.340958 22 C 1.716104 6.003505 10.142788 5.112773 5.861621 23 C 7.494043 3.588090 1.340451 4.989246 4.891878 24 C 3.982462 7.618108 11.112573 5.147314 6.596170 25 C 7.097037 5.173936 6.301241 4.035601 2.088803 26 C 4.707763 8.720748 12.419819 6.529074 7.777769 27 C 4.968322 8.014566 11.034720 4.831123 6.596658 28 C 6.081623 9.987674 13.517784 7.443188 8.781488 29 C 6.286884 9.374879 12.251160 6.001834 7.750599 30 C 6.760762 10.282390 13.442379 7.217967 8.770365 31 C 8.192099 11.674810 14.702782 8.445775 10.007657 32 H 2.776648 2.370471 6.075148 3.303774 4.076694 33 H 3.337931 3.902274 7.420184 2.565763 2.075214 34 H 3.338718 2.313479 6.390840 3.351786 2.059529 35 H 4.386683 4.978506 6.951281 2.528426 5.199197 36 H 4.789368 3.945036 5.471987 3.109156 5.151973 37 H 3.829585 4.646927 7.094313 3.846515 5.928549 38 H 5.213282 4.582865 6.354689 0.972400 2.490742 39 H 6.454325 4.491387 4.493804 2.326747 3.856752 40 H 6.945966 2.570733 2.607769 5.835693 5.079378 41 H 8.348582 5.191265 2.597027 4.752314 5.400490 42 H 5.815981 3.132144 5.825125 4.845564 2.128366 43 H 2.453221 6.811760 11.101080 6.152357 6.676741 44 H 8.044326 6.176478 6.755976 4.637000 3.129602 45 H 4.442049 8.712710 12.664825 7.040968 8.071808 46 H 4.895417 7.379561 10.105404 3.875941 5.879251 47 H 6.783432 10.855033 14.514985 8.490541 9.718301 48 H 7.107693 9.837693 12.361176 6.141173 8.011426 6 7 8 9 10 6 N 0.000000 7 N 5.127506 0.000000 8 N 6.974583 2.255207 0.000000 9 N 7.611387 10.683656 12.751686 0.000000 10 C 3.200743 2.981468 4.423493 10.326548 0.000000 11 C 2.490471 4.472253 5.863570 10.043050 1.558557 12 C 3.542961 2.429482 3.603141 10.337779 1.548945 13 C 4.650407 3.361985 4.201694 11.773989 1.536020 14 C 3.033256 5.406526 6.925687 10.123529 2.553372 15 C 1.296797 4.929693 6.484666 8.868315 2.546306 16 C 5.508260 4.199761 4.379279 12.879339 2.574754 17 C 5.473649 3.651659 4.517667 12.162327 2.547829 18 C 1.379048 6.023124 7.795241 6.865111 4.408485 19 C 6.841121 5.095166 4.850953 14.178271 3.864487 20 C 6.813193 4.640988 4.975595 13.519013 3.842108 21 C 6.042140 2.199896 1.322903 12.284035 3.533337 22 C 2.313750 6.499836 7.978152 7.767716 4.790066 23 C 7.379490 5.254591 5.111329 14.444934 4.328791 24 C 2.457353 6.731569 8.659786 5.389628 5.511432 25 C 6.437509 1.321988 1.355175 11.788147 4.084862 26 C 3.735585 7.966094 9.809870 4.831766 6.814775 27 C 2.838819 6.452286 8.555139 4.833234 5.539405 28 C 4.872911 8.810327 10.734186 3.509115 7.906573 29 C 4.221543 7.463649 9.596491 3.510561 6.832792 30 C 5.068342 8.587448 10.637971 2.595271 7.915578 31 C 6.469703 9.717103 11.783323 1.159827 9.236665 32 H 3.327570 4.962343 5.977443 10.938611 2.141268 33 H 2.953628 2.718883 4.199690 9.349403 2.163696 34 H 3.978885 3.304609 3.917325 10.979132 2.197513 35 H 2.804708 5.331900 7.108633 9.339621 2.827952 36 H 4.066924 5.511171 6.830762 11.085376 2.770619 37 H 3.275112 6.411631 7.883358 10.192942 3.500308 38 H 3.765291 1.996138 4.086634 9.639109 1.934735 39 H 5.243138 3.552159 4.839651 11.457844 2.711172 40 H 7.577118 5.915352 5.373680 15.021292 4.726319 41 H 7.552834 5.227855 5.582023 13.926100 4.710898 42 H 6.366242 3.227668 2.152016 12.879492 3.923529 43 H 3.356132 7.347521 8.724737 7.732909 5.806323 44 H 7.160546 2.101074 2.149842 11.988117 4.924122 45 H 4.091034 8.424284 10.120930 5.633837 7.123536 46 H 2.468037 5.638052 7.807822 5.651741 4.735006 47 H 5.836209 9.791440 11.655581 3.490587 8.895308 48 H 4.853909 7.547468 9.735221 3.492850 7.144981 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078111 0.000000 15 C 1.507329 2.897082 3.869496 2.494696 0.000000 16 C 3.169944 3.087172 1.393689 3.847567 4.491770 17 C 3.562864 3.641472 1.394819 3.623489 4.909772 18 C 3.672237 4.402781 5.887660 4.292493 2.217508 19 C 4.449366 4.387758 2.448824 4.869613 5.830853 20 C 4.740699 4.801023 2.438337 4.686302 6.165440 21 C 4.828557 2.528758 3.455039 6.032547 5.410089 22 C 3.915560 4.544758 6.179275 4.770778 2.436449 23 C 5.074580 5.075569 2.792874 5.197092 6.527616 24 C 4.939419 5.511983 7.017436 5.350468 3.585204 25 C 5.612332 3.474294 4.081733 6.530765 6.170851 26 C 6.159586 6.691776 8.323210 6.587696 4.722709 27 C 5.221375 5.696028 7.002980 5.436122 4.123588 28 C 7.352496 7.803628 9.419786 7.672014 5.972101 29 C 6.582600 6.965233 8.270768 6.703737 5.508380 30 C 7.535454 7.923757 9.398114 7.723672 6.301570 31 C 8.916111 9.246820 10.699516 9.037523 7.718825 32 H 1.093567 2.823435 2.632581 2.150535 2.110572 33 H 2.842562 1.091703 3.462093 4.180640 2.622266 34 H 2.744913 1.089057 2.864841 4.224336 3.064518 35 H 2.166401 4.186605 3.544980 1.090471 2.752860 36 H 2.171145 4.246145 2.707709 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726523 38 H 3.223696 2.422518 2.716319 3.776986 3.753579 39 H 3.747120 3.882957 2.129605 3.621581 4.933987 40 H 5.163910 5.067191 3.424239 5.653254 6.474373 41 H 5.620681 5.709981 3.422457 5.386043 7.020784 42 H 4.985389 2.864713 3.750268 6.271224 5.563178 43 H 4.950675 5.415582 7.178694 5.814336 3.496194 44 H 6.468056 4.457379 4.879946 7.254390 7.021522 45 H 6.339447 6.911469 8.605122 6.862605 4.847033 46 H 4.575705 5.048166 6.140495 4.718314 3.721261 47 H 8.288940 8.730214 10.411787 8.629135 6.866645 48 H 7.048929 7.364335 8.505936 7.056894 6.141200 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627967 6.794393 0.000000 19 C 1.383786 2.782825 7.989662 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503140 4.153022 6.830213 4.224697 4.786060 22 C 6.652387 7.277874 1.367467 8.007327 8.547403 23 C 2.365087 2.384347 8.633150 1.386047 1.385025 24 C 7.896798 7.766723 1.475716 9.250553 9.139629 25 C 4.675779 4.180470 7.306992 5.288291 4.842666 26 C 9.120814 9.131344 2.510309 10.486276 10.498651 27 C 8.067670 7.524260 2.483249 9.374597 8.902692 28 C 10.308931 10.119094 3.780646 11.667215 11.499406 29 C 9.385735 8.689203 3.762904 10.674526 10.056099 30 C 10.429294 9.923377 4.269876 11.754470 11.300955 31 C 11.776649 11.142502 5.705296 13.086857 12.509680 32 H 2.753432 3.844326 4.310441 3.981217 4.814154 33 H 4.137565 4.473236 3.609989 5.461309 5.725486 34 H 2.924512 4.163910 4.685062 4.205069 5.162251 35 H 4.573153 3.832829 4.106378 5.595517 4.991233 36 H 3.389141 2.998902 5.355536 4.175107 3.850427 37 H 4.567134 4.625704 4.322654 5.534442 5.580566 38 H 3.998045 2.878851 4.908503 5.047149 4.192690 39 H 3.350037 1.083006 6.583922 3.865787 2.146103 40 H 2.151686 3.865191 8.644957 1.082420 3.409506 41 H 3.838781 2.163384 8.899943 3.399324 1.083099 42 H 3.403214 4.637612 7.079739 4.051966 5.151362 43 H 7.569220 8.314966 2.211930 8.913811 9.571536 44 H 5.560414 4.719849 8.034839 6.055922 5.273248 45 H 9.259951 9.533222 2.740588 10.625852 10.873236 46 H 7.289233 6.552377 2.671270 8.554089 7.922539 47 H 11.249157 11.154623 4.655520 12.615056 12.532639 48 H 9.710401 8.759415 4.630188 10.945412 10.094105 21 22 23 24 25 21 C 0.000000 22 C 6.879729 0.000000 23 C 4.794257 8.841031 0.000000 24 C 7.831683 2.538568 9.780701 0.000000 25 C 2.090241 7.712182 5.337705 8.008298 0.000000 26 C 8.956351 3.033330 11.088180 1.400292 9.210077 27 C 7.899071 3.763336 9.717081 1.400087 7.713723 28 C 9.984881 4.413439 12.185817 2.421514 10.026716 29 C 9.045038 4.946591 10.946907 2.421522 8.666573 30 C 10.026006 5.209402 12.123474 2.794359 9.781382 31 C 11.256991 6.620915 13.394928 4.229802 10.860536 32 H 4.832046 4.222210 4.842538 5.693605 5.970141 33 H 3.240699 3.837329 6.111862 4.603672 3.883705 34 H 2.645462 4.506837 5.150955 5.941783 4.135717 35 H 6.340952 4.877890 5.741588 4.913148 6.511710 36 H 6.021094 5.792349 4.342326 6.410444 6.494739 37 H 6.910492 4.659006 5.957929 5.393339 7.551696 38 H 3.707474 5.653484 5.091712 5.580989 3.188965 39 H 4.605842 7.257931 3.369882 7.385673 4.197508 40 H 4.711245 8.512580 2.161110 9.970308 6.014907 41 H 5.593939 9.417498 2.143793 9.809655 5.321468 42 H 1.080347 6.925081 4.875346 8.200758 3.149627 43 H 7.618106 1.079845 9.810926 2.943214 8.516119 44 H 3.134324 8.550978 5.900638 8.600372 1.080344 45 H 9.173221 2.746522 11.342642 2.161853 9.651725 46 H 7.210048 4.023726 8.801604 2.145956 6.906180 47 H 10.885150 5.077515 13.182006 3.404453 10.989041 48 H 9.312373 5.884859 11.087669 3.404658 8.695665 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805043 6.145935 8.074116 7.524363 8.389760 33 H 5.744758 4.810685 6.817074 6.047988 6.948013 34 H 7.008048 6.345498 8.214031 7.654695 8.499823 35 H 6.208001 4.753274 7.158067 5.933575 7.041447 36 H 7.668578 6.415697 8.736023 7.653730 8.731086 37 H 6.494388 5.650617 7.607805 6.897243 7.785092 38 H 6.940090 5.166840 7.779495 6.241394 7.477352 39 H 8.778624 6.965430 9.658683 8.037774 9.330826 40 H 11.148109 10.201856 12.377761 11.529004 12.553617 41 H 11.191358 9.445580 12.119487 10.520480 11.815850 42 H 9.257227 8.434489 10.368271 9.638381 10.542331 43 H 2.931366 4.299548 4.260164 5.300611 5.284871 44 H 9.805625 8.155456 10.514856 8.988976 10.142701 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261762 3.316123 0.000000 34 H 9.863779 2.595877 1.778730 0.000000 35 H 8.290718 3.058536 4.274443 4.726639 0.000000 36 H 10.018354 2.494292 4.741463 4.533668 1.776111 37 H 9.103978 2.475913 4.896142 4.856741 1.774527 38 H 8.643480 4.034869 2.566636 3.477955 3.475486 39 H 10.481064 4.297685 4.508463 4.620042 3.511441 40 H 13.912675 4.513628 6.141317 4.679871 6.473331 41 H 12.961101 5.788884 6.573285 6.162816 5.545001 42 H 11.821755 4.754465 3.634866 2.541873 6.739238 43 H 6.625170 5.158062 4.668449 5.281217 5.936029 44 H 11.126450 6.907394 4.773585 5.187333 7.119396 45 H 4.584070 6.830935 6.002466 7.062435 6.641831 46 H 4.598856 5.583475 4.264751 5.810340 3.948714 47 H 2.674809 8.949359 7.732892 9.072844 8.159117 48 H 2.675666 8.055529 6.498030 8.157919 6.177772 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975369 4.812362 0.000000 39 H 3.135357 4.678221 2.401713 0.000000 40 H 4.986879 6.192080 6.023746 4.948128 0.000000 41 H 4.510855 6.278305 4.741086 2.495395 4.297308 42 H 6.247471 7.042231 4.523975 5.261194 4.306511 43 H 6.831425 5.626111 6.641817 8.315986 9.351587 44 H 7.182068 8.308153 3.713294 4.573599 6.813162 45 H 7.950671 6.658827 7.493787 9.290991 11.200004 46 H 5.620731 5.092389 4.207764 5.937767 9.433579 47 H 9.705365 8.495266 8.826161 10.719880 13.288439 48 H 7.922217 7.343380 6.295809 8.002683 11.857124 41 42 43 44 45 41 H 0.000000 42 H 6.049605 0.000000 43 H 10.460688 7.595462 0.000000 44 H 5.553262 4.165320 9.357858 0.000000 45 H 11.635332 9.351999 2.297325 10.328874 0.000000 46 H 8.421683 7.814536 4.764747 7.318250 4.294074 47 H 13.172887 11.222033 4.718020 11.487198 2.455937 48 H 10.455784 9.999488 6.316573 8.894813 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833373 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6010717342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5589328356 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1602 963. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2609 2155. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000404 -0.000002848 -0.000001855 2 9 0.000000263 -0.000001874 -0.000000410 3 9 -0.000000204 0.000001555 0.000000174 4 8 -0.000000192 0.000001353 0.000000483 5 7 0.000000140 -0.000000792 0.000002612 6 7 0.000000170 -0.000000260 -0.000001312 7 7 -0.000000113 0.000000396 0.000003226 8 7 0.000000255 -0.000000652 0.000004567 9 7 -0.000000178 0.000001734 -0.000000186 10 6 0.000000007 0.000000109 0.000000021 11 6 -0.000000020 -0.000000298 -0.000001496 12 6 0.000000178 -0.000001117 0.000001235 13 6 -0.000000097 0.000000526 0.000000079 14 6 -0.000000161 0.000000930 -0.000002538 15 6 0.000000036 -0.000001050 -0.000001443 16 6 0.000000067 -0.000000502 -0.000000126 17 6 -0.000000224 0.000001889 0.000000408 18 6 0.000000215 -0.000001216 -0.000001308 19 6 0.000000080 -0.000000172 -0.000000063 20 6 -0.000000302 0.000002273 0.000000369 21 6 0.000000213 -0.000001308 0.000003369 22 6 0.000000368 -0.000002632 -0.000001765 23 6 -0.000000262 0.000001220 0.000000096 24 6 0.000000030 -0.000000605 -0.000001154 25 6 -0.000000100 0.000000484 0.000004458 26 6 0.000000159 -0.000001388 -0.000001486 27 6 -0.000000099 0.000000752 -0.000000539 28 6 0.000000126 -0.000000746 -0.000001281 29 6 -0.000000164 0.000001348 -0.000000260 30 6 -0.000000023 0.000000623 -0.000000674 31 6 -0.000000366 0.000001100 -0.000000295 32 1 0.000000150 -0.000001138 -0.000001822 33 1 0.000000211 -0.000001200 0.000001316 34 1 0.000000310 -0.000002121 0.000000834 35 1 -0.000000270 0.000001786 -0.000002230 36 1 -0.000000226 0.000001418 -0.000002539 37 1 -0.000000116 0.000000575 -0.000003637 38 1 -0.000000212 0.000001441 0.000001536 39 1 -0.000000395 0.000002701 0.000000532 40 1 0.000000132 -0.000001016 -0.000000318 41 1 -0.000000483 0.000003369 0.000000586 42 1 0.000000403 -0.000002361 0.000002939 43 1 0.000000470 -0.000003528 -0.000001821 44 1 -0.000000138 0.000001272 0.000005290 45 1 0.000000335 -0.000002443 -0.000001966 46 1 -0.000000199 0.000001368 -0.000000281 47 1 0.000000180 -0.000001398 -0.000001504 48 1 -0.000000359 0.000002440 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005290 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000058 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= -4.55D-12 DEPred=-8.54D-12 R= 5.32D-01 Trust test= 5.32D-01 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-7.77097154D-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: 0.68869 0.31131 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 0.00000 -0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 -0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 -0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 -0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 -0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 0.00000 -0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 -0.00000 0.00000 0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 -0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 -0.00000 -0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 -0.00000 -0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 -0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 0.00000 0.00000 1.79173 A8 1.79082 0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 -0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 -0.00000 -0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 -0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 0.00000 -0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A15 1.94445 -0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 -0.00000 -0.00000 0.00000 0.00000 1.95992 A17 1.85630 0.00000 -0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 -0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 -0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87472 -0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 0.00000 -0.00000 -0.00000 -0.00000 1.93250 A22 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A23 1.87827 -0.00000 -0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 -0.00000 -0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 -0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 -0.00000 -0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 -0.00000 -0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 -0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A36 1.98573 -0.00000 -0.00000 0.00000 0.00000 1.98573 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18366 0.00000 -0.00000 -0.00000 -0.00000 2.18366 A39 2.08228 0.00000 -0.00000 -0.00000 -0.00000 2.08228 A40 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 A41 2.15878 -0.00000 -0.00000 0.00000 0.00000 2.15878 A42 2.13251 0.00000 0.00000 0.00000 0.00000 2.13251 A43 2.05890 0.00000 -0.00000 0.00000 0.00000 2.05890 A44 2.09175 -0.00000 -0.00000 -0.00000 -0.00000 2.09175 A45 2.00355 0.00000 -0.00000 0.00000 0.00000 2.00355 A46 2.07296 0.00000 -0.00000 0.00000 0.00000 2.07296 A47 2.20659 -0.00000 0.00000 -0.00000 -0.00000 2.20659 A48 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 A49 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A50 2.12443 -0.00000 -0.00000 -0.00000 -0.00000 2.12443 A51 2.06676 -0.00000 -0.00000 0.00000 0.00000 2.06676 A52 2.12037 -0.00000 -0.00000 -0.00000 -0.00000 2.12037 A53 2.09606 0.00000 0.00000 0.00000 0.00000 2.09606 A54 1.92810 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.381236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758883 -1.708892 2.595363 2 9 0 -3.549896 -0.981830 1.771373 3 9 0 -6.992980 -0.952891 -1.393257 4 8 0 -0.814896 0.231186 -1.270378 5 7 0 -2.111716 2.017695 0.699422 6 7 0 1.553704 -1.055950 0.250851 7 7 0 -1.843999 2.724637 -0.423042 8 7 0 -3.651455 3.571101 0.626986 9 7 0 8.626125 1.001750 -1.667467 10 6 0 -1.512629 -0.224618 -0.138033 11 6 0 -0.879758 -1.584679 0.284823 12 6 0 -1.359965 0.815571 0.999478 13 6 0 -2.998399 -0.432617 -0.467549 14 6 0 -0.817428 -2.562699 -0.892872 15 6 0 0.487346 -1.413745 0.896255 16 6 0 -3.943221 -0.796293 0.490271 17 6 0 -3.470654 -0.255267 -1.767949 18 6 0 2.655982 -0.987371 1.076715 19 6 0 -5.286858 -0.977059 0.213094 20 6 0 -4.810291 -0.426572 -2.099265 21 6 0 -3.195470 2.528528 1.301664 22 6 0 2.413456 -1.305283 2.384415 23 6 0 -5.696583 -0.784501 -1.096934 24 6 0 3.950454 -0.574594 0.500787 25 6 0 -2.794223 3.643722 -0.420094 26 6 0 5.148904 -0.723992 1.209459 27 6 0 3.985159 -0.018155 -0.783509 28 6 0 6.353259 -0.318280 0.657504 29 6 0 5.184377 0.389033 -1.346542 30 6 0 6.374168 0.241669 -0.625163 31 6 0 7.619616 0.661836 -1.202067 32 1 0 -1.533297 -2.001974 1.055952 33 1 0 -0.304779 1.077920 1.097309 34 1 0 -1.724088 0.427699 1.949749 35 1 0 -0.155899 -2.177039 -1.669257 36 1 0 -1.812406 -2.713213 -1.318438 37 1 0 -0.436378 -3.529181 -0.554810 38 1 0 -1.006740 1.179319 -1.369388 39 1 0 -2.756417 0.018012 -2.534816 40 1 0 -5.984389 -1.255914 0.992403 41 1 0 -5.164705 -0.286499 -3.113107 42 1 0 -3.603671 2.118396 2.213976 43 1 0 3.097932 -1.312045 3.219587 44 1 0 -2.863469 4.390499 -1.197701 45 1 0 5.150331 -1.171989 2.196965 46 1 0 3.058044 0.092356 -1.333309 47 1 0 7.277074 -0.438603 1.211706 48 1 0 5.203444 0.821633 -2.340386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446701 0.000000 3 F 8.750543 4.676596 0.000000 4 O 4.602677 4.266601 6.291730 0.000000 5 N 5.071723 3.494937 6.085263 2.958626 0.000000 6 N 2.560236 5.325806 8.703994 3.095339 4.804562 7 N 5.961706 4.632865 6.401370 2.827424 1.353280 8 N 7.155691 4.695649 5.976092 4.775049 2.188404 9 N 9.349480 12.806861 15.743324 9.480734 11.042443 10 C 3.851530 2.893036 5.669234 1.405986 2.467428 11 C 2.835342 3.114946 6.370761 2.391700 3.829714 12 C 3.661868 2.936370 6.370518 2.406419 1.449229 13 C 5.012731 2.370349 4.133316 2.419267 2.855181 14 C 3.921929 4.130827 6.401509 2.819275 5.019023 15 C 1.745798 4.153517 7.836424 3.015947 4.309135 16 C 5.232020 1.352905 3.587928 3.733901 3.364028 17 C 6.248240 3.613997 3.610243 2.745408 3.619529 18 C 2.534929 6.244637 9.960141 4.363568 5.648338 19 C 6.539248 2.333515 2.343459 4.864051 4.391650 20 C 7.395916 4.108375 2.353634 4.133144 4.592319 21 C 5.938543 3.559334 5.814118 4.190503 1.340958 22 C 1.716103 6.003500 10.142782 5.112779 5.861618 23 C 7.494038 3.588090 1.340451 4.989246 4.891878 24 C 3.982462 7.618102 11.112572 5.147316 6.596160 25 C 7.097043 5.173906 6.301228 4.035607 2.088803 26 C 4.707763 8.720742 12.419817 6.529078 7.777762 27 C 4.968322 8.014558 11.034721 4.831122 6.596640 28 C 6.081623 9.987667 13.517783 7.443191 8.781478 29 C 6.286883 9.374870 12.251162 6.001832 7.750580 30 C 6.760761 10.282382 13.442380 7.217967 8.770349 31 C 8.192098 11.674801 14.702784 8.445775 10.007639 32 H 2.776647 2.370483 6.075141 3.303774 4.076692 33 H 3.337942 3.902271 7.420186 2.565760 2.075214 34 H 3.338709 2.313474 6.390849 3.351786 2.059529 35 H 4.386681 4.978521 6.951287 2.528424 5.199198 36 H 4.789366 3.945059 5.471990 3.109152 5.151974 37 H 3.829581 4.646947 7.094314 3.846514 5.928548 38 H 5.213294 4.582857 6.354680 0.972400 2.490747 39 H 6.454322 4.491387 4.493804 2.326747 3.856769 40 H 6.945962 2.570734 2.607768 5.835692 5.079365 41 H 8.348576 5.191265 2.597027 4.752314 5.400503 42 H 5.815966 3.132122 5.825148 4.845570 2.128366 43 H 2.453221 6.811753 11.101073 6.152363 6.676738 44 H 8.044335 6.176447 6.755955 4.637005 3.129602 45 H 4.442049 8.712705 12.664821 7.040973 8.071805 46 H 4.895416 7.379552 10.105405 3.875938 5.879230 47 H 6.783432 10.855026 14.514984 8.490544 9.718293 48 H 7.107692 9.837683 12.361179 6.141169 8.011403 6 7 8 9 10 6 N 0.000000 7 N 5.127510 0.000000 8 N 6.974580 2.255207 0.000000 9 N 7.611387 10.683653 12.751669 0.000000 10 C 3.200741 2.981466 4.423495 10.326542 0.000000 11 C 2.490471 4.472252 5.863570 10.043051 1.558557 12 C 3.542951 2.429482 3.603141 10.337758 1.548945 13 C 4.650406 3.361974 4.201696 11.773986 1.536019 14 C 3.033259 5.406525 6.925690 10.123536 2.553373 15 C 1.296797 4.929698 6.484664 8.868315 2.546306 16 C 5.508260 4.199741 4.379264 12.879334 2.574754 17 C 5.473648 3.651658 4.517687 12.162329 2.547829 18 C 1.379047 6.023131 7.795235 6.865111 4.408483 19 C 6.841121 5.095145 4.850939 14.178268 3.864487 20 C 6.813192 4.640983 4.975614 13.519017 3.842108 21 C 6.042131 2.199896 1.322903 12.284010 3.533340 22 C 2.313750 6.499846 7.978147 7.767715 4.790065 23 C 7.379490 5.254577 5.111332 14.444936 4.328791 24 C 2.457353 6.731573 8.659777 5.389627 5.511429 25 C 6.437511 1.321988 1.355175 11.788142 4.084862 26 C 3.735584 7.966103 9.809863 4.831765 6.814773 27 C 2.838820 6.452282 8.555124 4.833234 5.539399 28 C 4.872911 8.810333 10.734176 3.509115 7.906570 29 C 4.221544 7.463644 9.596474 3.510562 6.832785 30 C 5.068342 8.587447 10.637956 2.595271 7.915572 31 C 6.469703 9.717100 11.783306 1.159827 9.236659 32 H 3.327570 4.962339 5.977439 10.938612 2.141267 33 H 2.953617 2.718887 4.199690 9.349376 2.163695 34 H 3.978868 3.304609 3.917324 10.979103 2.197513 35 H 2.804710 5.331900 7.108640 9.339628 2.827952 36 H 4.066925 5.511165 6.830767 11.085382 2.770619 37 H 3.275116 6.411630 7.883360 10.192953 3.500308 38 H 3.765299 1.996142 4.086643 9.639112 1.934734 39 H 5.243136 3.552170 4.839683 11.457849 2.711171 40 H 7.577118 5.915327 5.373656 15.021287 4.726319 41 H 7.552833 5.227856 5.582051 13.926107 4.710897 42 H 6.366227 3.227667 2.152016 12.879457 3.923533 43 H 3.356132 7.347533 8.724731 7.732908 5.806322 44 H 7.160553 2.101074 2.149842 11.988122 4.924121 45 H 4.091033 8.424297 10.120927 5.633837 7.123536 46 H 2.468038 5.638042 7.807804 5.651742 4.734998 47 H 5.836209 9.791449 11.655573 3.490586 8.895306 48 H 4.853909 7.547456 9.735200 3.492851 7.144973 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526252 2.528756 0.000000 14 C 1.532115 3.909993 3.078113 0.000000 15 C 1.507329 2.897078 3.869495 2.494696 0.000000 16 C 3.169947 3.087169 1.393689 3.847578 4.491770 17 C 3.562858 3.641478 1.394819 3.623481 4.909768 18 C 3.672237 4.402771 5.887658 4.292494 2.217508 19 C 4.449368 4.387757 2.448824 4.869622 5.830852 20 C 4.740693 4.801029 2.438337 4.686296 6.165437 21 C 4.828557 2.528758 3.455045 6.032551 5.410084 22 C 3.915560 4.544753 6.179273 4.770778 2.436449 23 C 5.074578 5.075572 2.792875 5.197094 6.527613 24 C 4.939419 5.511969 7.017434 5.350471 3.585203 25 C 5.612332 3.474294 4.081726 6.530766 6.170854 26 C 6.159586 6.691765 8.323208 6.587697 4.722708 27 C 5.221375 5.696007 7.002977 5.436130 4.123588 28 C 7.352496 7.803614 9.419784 7.672016 5.972100 29 C 6.582601 6.965210 8.270765 6.703745 5.508380 30 C 7.535454 7.923738 9.398112 7.723677 6.301569 31 C 8.916111 9.246800 10.699513 9.037529 7.718825 32 H 1.093567 2.823437 2.632576 2.150535 2.110573 33 H 2.842564 1.091703 3.462094 4.180639 2.622266 34 H 2.744911 1.089057 2.864846 4.224335 3.064507 35 H 2.166401 4.186602 3.544984 1.090471 2.752860 36 H 2.171145 4.246146 2.707713 1.092585 3.447078 37 H 2.163945 4.705921 4.019984 1.092507 2.726523 38 H 3.223698 2.422521 2.716313 3.776983 3.753587 39 H 3.747111 3.882965 2.129605 3.621565 4.933982 40 H 5.163914 5.067189 3.424239 5.653268 6.474373 41 H 5.620673 5.709988 3.422457 5.386032 7.020780 42 H 4.985388 2.864712 3.750280 6.271228 5.563167 43 H 4.950675 5.415577 7.178691 5.814336 3.496194 44 H 6.468056 4.457379 4.879936 7.254389 7.021528 45 H 6.339446 6.911463 8.605120 6.862603 4.847032 46 H 4.575706 5.048142 6.140491 4.718324 3.721261 47 H 8.288939 8.730202 10.411785 8.629136 6.866645 48 H 7.048930 7.364310 8.505932 7.056904 6.141200 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627964 6.794392 0.000000 19 C 1.383786 2.782825 7.989659 0.000000 20 C 2.755757 1.390590 8.133054 2.424285 0.000000 21 C 3.503132 4.153043 6.830201 4.224693 4.786082 22 C 6.652383 7.277872 1.367467 8.007322 8.547400 23 C 2.365087 2.384347 8.633148 1.386048 1.385025 24 C 7.896795 7.766722 1.475716 9.250550 9.139629 25 C 4.675757 4.180477 7.306996 5.288268 4.842669 26 C 9.120811 9.131344 2.510309 10.486272 10.498650 27 C 8.067666 7.524261 2.483249 9.374594 8.902694 28 C 10.308927 10.119094 3.780646 11.667211 11.499407 29 C 9.385730 8.689204 3.762904 10.674523 10.056102 30 C 10.429289 9.923378 4.269876 11.754467 11.300957 31 C 11.776644 11.142504 5.705295 13.086853 12.509683 32 H 2.753433 3.844315 4.310442 3.981216 4.814143 33 H 4.137564 4.473238 3.609980 5.461308 5.725489 34 H 2.924515 4.163918 4.685042 4.205074 5.162261 35 H 4.573164 3.832825 4.106379 5.595528 4.991232 36 H 3.389157 2.998891 5.355537 4.175121 3.850419 37 H 4.567145 4.625694 4.322657 5.534452 5.580558 38 H 3.998036 2.878847 4.908513 5.047140 4.192684 39 H 3.350037 1.083006 6.583921 3.865787 2.146103 40 H 2.151686 3.865191 8.644954 1.082420 3.409506 41 H 3.838781 2.163384 8.899942 3.399324 1.083099 42 H 3.403215 4.637639 7.079718 4.051974 5.151392 43 H 7.569214 8.314964 2.211930 8.913805 9.571532 44 H 5.560389 4.719851 8.034849 6.055893 5.273245 45 H 9.259948 9.533221 2.740588 10.625848 10.873234 46 H 7.289229 6.552377 2.671270 8.554086 7.922541 47 H 11.249153 11.154623 4.655520 12.615052 12.532640 48 H 9.710396 8.759417 4.630188 10.945410 10.094109 21 22 23 24 25 21 C 0.000000 22 C 6.879717 0.000000 23 C 4.794268 8.841027 0.000000 24 C 7.831666 2.538567 9.780700 0.000000 25 C 2.090241 7.712188 5.337693 8.008300 0.000000 26 C 8.956337 3.033331 11.088178 1.400292 9.210083 27 C 7.899050 3.763335 9.717081 1.400087 7.713718 28 C 9.984863 4.413439 12.185816 2.421514 10.026720 29 C 9.045014 4.946590 10.946907 2.421522 8.666566 30 C 10.025984 5.209401 12.123474 2.794358 9.781380 31 C 11.256966 6.620914 13.394928 4.229801 10.860532 32 H 4.832043 4.222210 4.842532 5.693606 5.970137 33 H 3.240697 3.837330 6.111863 4.603656 3.883708 34 H 2.645461 4.506821 5.150964 5.941760 4.135717 35 H 6.340956 4.877890 5.741593 4.913151 6.511714 36 H 6.021101 5.792349 4.342330 6.410446 6.494737 37 H 6.910494 4.659005 5.957929 5.393344 7.551696 38 H 3.707482 5.653497 5.091703 5.580998 3.188971 39 H 4.605870 7.257930 3.369882 7.385674 4.197530 40 H 4.711233 8.512575 2.161110 9.970305 6.014877 41 H 5.593967 9.417494 2.143793 9.809656 5.321480 42 H 1.080347 6.925059 4.875369 8.200732 3.149627 43 H 7.618093 1.079845 9.810920 2.943213 8.516126 44 H 3.134324 8.550990 5.900620 8.600381 1.080344 45 H 9.173210 2.746523 11.342639 2.161853 9.651736 46 H 7.210025 4.023725 8.801604 2.145956 6.906170 47 H 10.885134 5.077515 13.182005 3.404453 10.989048 48 H 9.312346 5.884858 11.087670 3.404658 8.695653 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454035 2.454727 1.435444 32 H 6.805043 6.145935 8.074117 7.524363 8.389761 33 H 5.744747 4.810658 6.817058 6.047959 6.947989 34 H 7.008027 6.345470 8.214008 7.654667 8.499796 35 H 6.208001 4.753282 7.158069 5.933584 7.041453 36 H 7.668578 6.415703 8.736026 7.653737 8.731091 37 H 6.494390 5.650628 7.607810 6.897255 7.785101 38 H 6.940101 5.166843 7.779504 6.241395 7.477357 39 H 8.778625 6.965432 9.658686 8.037777 9.330829 40 H 11.148105 10.201853 12.377757 11.529000 12.553613 41 H 11.191358 9.445584 12.119489 10.520485 11.815854 42 H 9.257202 8.434460 10.368242 9.638349 10.542299 43 H 2.931366 4.299546 4.260164 5.300609 5.284870 44 H 9.805639 8.155458 10.514869 8.988977 10.142707 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261736 3.316130 0.000000 34 H 9.863750 2.595878 1.778730 0.000000 35 H 8.290724 3.058536 4.274437 4.726636 0.000000 36 H 10.018360 2.494292 4.741463 4.533672 1.776111 37 H 9.103988 2.475914 4.896141 4.856739 1.774528 38 H 8.643484 4.034868 2.566637 3.477958 3.475484 39 H 10.481068 4.297672 4.508467 4.620051 3.511429 40 H 13.912671 4.513631 6.141316 4.679875 6.473345 41 H 12.961106 5.788871 6.573289 6.162827 5.544996 42 H 11.821721 4.754463 3.634862 2.541870 6.739243 43 H 6.625168 5.158062 4.668451 5.281200 5.936028 44 H 11.126455 6.907389 4.773588 5.187332 7.119400 45 H 4.584070 6.830935 6.002462 7.062418 6.641828 46 H 4.598856 5.583476 4.264718 5.810311 3.948727 47 H 2.674808 8.949359 7.732879 9.072822 8.159118 48 H 2.675666 8.055529 6.497996 8.157889 6.177783 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975361 4.812361 0.000000 39 H 3.135335 4.678203 2.401713 0.000000 40 H 4.986898 6.192094 6.023736 4.948128 0.000000 41 H 4.510841 6.278291 4.741081 2.495395 4.297308 42 H 6.247482 7.042233 4.523982 5.261224 4.306510 43 H 6.831425 5.626110 6.641831 8.315985 9.351580 44 H 7.182063 8.308153 3.713300 4.573618 6.813126 45 H 7.950669 6.658824 7.493801 9.290991 11.200000 46 H 5.620740 5.092403 4.207762 5.937769 9.433576 47 H 9.705366 8.495269 8.826171 10.719882 13.288434 48 H 7.922226 7.343395 6.295806 8.002687 11.857120 41 42 43 44 45 41 H 0.000000 42 H 6.049641 0.000000 43 H 10.460685 7.595437 0.000000 44 H 5.553268 4.165320 9.357871 0.000000 45 H 11.635331 9.351977 2.297327 10.328892 0.000000 46 H 8.421687 7.814507 4.764745 7.318247 4.294074 47 H 13.172889 11.222005 4.718020 11.487214 2.455937 48 H 10.455791 9.999454 6.316571 8.894809 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479676 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833375 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6015832200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5594443036 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2365 2124. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 594. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000382 -0.000002863 -0.000001911 2 9 0.000000251 -0.000001957 -0.000000435 3 9 -0.000000353 0.000001541 0.000000116 4 8 -0.000000212 0.000001405 0.000000415 5 7 -0.000000110 -0.000000646 0.000002603 6 7 0.000000039 -0.000000338 -0.000001214 7 7 0.000000098 0.000000455 0.000003412 8 7 -0.000000032 -0.000000738 0.000004430 9 7 -0.000000368 0.000001615 -0.000000161 10 6 -0.000000051 0.000000145 0.000000173 11 6 0.000000067 -0.000000295 -0.000001455 12 6 0.000000138 -0.000001044 0.000001057 13 6 -0.000000187 0.000000446 0.000000109 14 6 -0.000000176 0.000000935 -0.000002548 15 6 0.000000053 -0.000000964 -0.000001467 16 6 0.000000256 -0.000000496 -0.000000177 17 6 -0.000000267 0.000001987 0.000000393 18 6 0.000000277 -0.000001163 -0.000001304 19 6 -0.000000095 -0.000000257 -0.000000207 20 6 -0.000000316 0.000002322 0.000000357 21 6 0.000000426 -0.000001595 0.000003338 22 6 0.000000383 -0.000002588 -0.000001755 23 6 -0.000000022 0.000001196 0.000000262 24 6 0.000000061 -0.000000654 -0.000001167 25 6 0.000000158 0.000000494 0.000004528 26 6 0.000000110 -0.000001291 -0.000001531 27 6 -0.000000122 0.000000718 -0.000000488 28 6 0.000000020 -0.000000871 -0.000001117 29 6 -0.000000295 0.000001334 -0.000000313 30 6 -0.000000179 0.000000551 -0.000000641 31 6 0.000000171 0.000001337 -0.000000480 32 1 0.000000187 -0.000001198 -0.000001789 33 1 0.000000183 -0.000001205 0.000001313 34 1 0.000000303 -0.000002094 0.000000804 35 1 -0.000000290 0.000001766 -0.000002210 36 1 -0.000000239 0.000001409 -0.000002554 37 1 -0.000000115 0.000000567 -0.000003648 38 1 -0.000000125 0.000001465 0.000001542 39 1 -0.000000395 0.000002801 0.000000592 40 1 0.000000175 -0.000001079 -0.000000311 41 1 -0.000000502 0.000003422 0.000000606 42 1 0.000000301 -0.000002352 0.000002928 43 1 0.000000491 -0.000003540 -0.000001808 44 1 -0.000000140 0.000001326 0.000005288 45 1 0.000000348 -0.000002426 -0.000001930 46 1 -0.000000175 0.000001379 -0.000000291 47 1 0.000000220 -0.000001395 -0.000001492 48 1 -0.000000333 0.000002435 0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005288 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000087 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -2.00D-11 DEPred=-1.38D-11 R= 1.45D+00 Trust test= 1.45D+00 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00163 0.00300 0.00444 0.00515 0.00681 Eigenvalues --- 0.00961 0.01056 0.01214 0.01518 0.01544 Eigenvalues --- 0.01780 0.01893 0.01971 0.02098 0.02105 Eigenvalues --- 0.02153 0.02166 0.02192 0.02198 0.02212 Eigenvalues --- 0.02218 0.02219 0.02227 0.02253 0.02267 Eigenvalues --- 0.02278 0.02286 0.02324 0.02342 0.02502 Eigenvalues --- 0.02553 0.02766 0.02910 0.03282 0.03948 Eigenvalues --- 0.04994 0.05222 0.05428 0.05608 0.05632 Eigenvalues --- 0.05713 0.05975 0.06338 0.06490 0.07117 Eigenvalues --- 0.07891 0.08528 0.08729 0.09386 0.12498 Eigenvalues --- 0.14534 0.15235 0.15406 0.15949 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16044 0.16132 0.16161 0.16370 0.17139 Eigenvalues --- 0.17670 0.19743 0.21779 0.21993 0.22334 Eigenvalues --- 0.22807 0.23167 0.23330 0.24114 0.24282 Eigenvalues --- 0.24373 0.24778 0.24922 0.25036 0.25256 Eigenvalues --- 0.25528 0.25979 0.26070 0.26552 0.27839 Eigenvalues --- 0.28937 0.29401 0.29857 0.31370 0.32406 Eigenvalues --- 0.32743 0.33100 0.33991 0.34520 0.34554 Eigenvalues --- 0.34629 0.34685 0.34891 0.35135 0.35458 Eigenvalues --- 0.35481 0.35489 0.35622 0.35644 0.35725 Eigenvalues --- 0.35738 0.35909 0.36016 0.36115 0.36424 Eigenvalues --- 0.36729 0.40446 0.42114 0.42250 0.42615 Eigenvalues --- 0.43419 0.43715 0.44735 0.45969 0.46428 Eigenvalues --- 0.46729 0.47341 0.47647 0.47891 0.47938 Eigenvalues --- 0.48450 0.48978 0.49903 0.50297 0.52204 Eigenvalues --- 0.52601 0.53626 0.55127 0.56391 0.61458 Eigenvalues --- 0.64668 0.66580 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.08676487D-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= 1.63056410D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53309 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 -0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 0.00000 0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 -0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 0.00000 0.00000 1.87570 A3 2.09721 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 -0.00000 0.00000 -0.00000 -0.00000 1.79172 A8 1.79082 -0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 0.00000 0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 -0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 0.00000 0.00000 0.00000 0.00000 1.91009 A14 1.92177 -0.00000 0.00000 -0.00001 -0.00001 1.92177 A15 1.94445 0.00000 0.00000 -0.00000 -0.00000 1.94444 A16 1.95992 -0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85630 -0.00000 0.00000 0.00001 0.00001 1.85630 A18 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 -0.00000 0.00000 -0.00000 -0.00000 1.89943 A20 1.87472 0.00000 0.00000 -0.00000 -0.00000 1.87471 A21 1.93250 -0.00000 0.00000 0.00000 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0.00000 3.13339 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000426 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-9.626628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758887 -1.708872 2.595366 2 9 0 -3.549900 -0.981960 1.771345 3 9 0 -6.992981 -0.952892 -1.393288 4 8 0 -0.814900 0.231209 -1.270350 5 7 0 -2.111744 2.017687 0.699446 6 7 0 1.553708 -1.055943 0.250853 7 7 0 -1.843976 2.724650 -0.422993 8 7 0 -3.651453 3.571121 0.626995 9 7 0 8.626134 1.001693 -1.667517 10 6 0 -1.512639 -0.224618 -0.138017 11 6 0 -0.879753 -1.584677 0.284826 12 6 0 -1.360005 0.815557 0.999508 13 6 0 -2.998405 -0.432626 -0.467548 14 6 0 -0.817417 -2.562683 -0.892882 15 6 0 0.487350 -1.413734 0.896257 16 6 0 -3.943224 -0.796362 0.490252 17 6 0 -3.470662 -0.255207 -1.767939 18 6 0 2.655986 -0.987355 1.076717 19 6 0 -5.286859 -0.977130 0.213064 20 6 0 -4.810296 -0.426510 -2.099265 21 6 0 -3.195506 2.528527 1.301666 22 6 0 2.413460 -1.305260 2.384418 23 6 0 -5.696584 -0.784504 -1.096954 24 6 0 3.950459 -0.574590 0.500781 25 6 0 -2.794183 3.643754 -0.420053 26 6 0 5.148897 -0.723880 1.209496 27 6 0 3.985181 -0.018271 -0.783566 28 6 0 6.353254 -0.318186 0.657532 29 6 0 5.184400 0.388900 -1.346609 30 6 0 6.374178 0.241642 -0.625188 31 6 0 7.619627 0.661793 -1.202103 32 1 0 -1.533283 -2.001991 1.055952 33 1 0 -0.304822 1.077905 1.097379 34 1 0 -1.724161 0.427672 1.949762 35 1 0 -0.155895 -2.177008 -1.669265 36 1 0 -1.812396 -2.713202 -1.318446 37 1 0 -0.436357 -3.529166 -0.554833 38 1 0 -1.006718 1.179350 -1.369329 39 1 0 -2.756427 0.018124 -2.534789 40 1 0 -5.984385 -1.256036 0.992359 41 1 0 -5.164713 -0.286383 -3.113098 42 1 0 -3.603746 2.118385 2.213956 43 1 0 3.097934 -1.312024 3.219591 44 1 0 -2.863392 4.390549 -1.197646 45 1 0 5.150316 -1.171776 2.197049 46 1 0 3.058076 0.092161 -1.333400 47 1 0 7.277058 -0.438425 1.211771 48 1 0 5.203477 0.821407 -2.340493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446690 0.000000 3 F 8.750561 4.676596 0.000000 4 O 4.602660 4.266605 6.291732 0.000000 5 N 5.071714 3.495017 6.085256 2.958615 0.000000 6 N 2.560234 5.325803 8.704005 3.095338 4.804579 7 N 5.961670 4.632953 6.401409 2.827413 1.353280 8 N 7.155691 4.695785 5.976123 4.775035 2.188403 9 N 9.349487 12.806891 15.743327 9.480743 11.042499 10 C 3.851522 2.893037 5.669235 1.405986 2.467428 11 C 2.835341 3.114914 6.370774 2.391698 3.829718 12 C 3.661859 2.936399 6.370502 2.406420 1.449229 13 C 5.012732 2.370350 4.133317 2.419269 2.855184 14 C 3.921938 4.130769 6.401517 2.819277 5.019022 15 C 1.745797 4.153504 7.836437 3.015938 4.309139 16 C 5.232019 1.352905 3.587930 3.733903 3.364068 17 C 6.248252 3.613998 3.610243 2.745409 3.619488 18 C 2.534930 6.244643 9.960154 4.363562 5.648351 19 C 6.539255 2.333515 2.343460 4.864054 4.391679 20 C 7.395932 4.108375 2.353634 4.133145 4.592283 21 C 5.938555 3.559454 5.814109 4.190492 1.340957 22 C 1.716104 6.003502 10.142798 5.112766 5.861619 23 C 7.494050 3.588089 1.340452 4.989247 4.891871 24 C 3.982464 7.618115 11.112582 5.147316 6.596187 25 C 7.097018 5.174028 6.301289 4.035595 2.088802 26 C 4.707763 8.720742 12.419828 6.529066 7.777741 27 C 4.968328 8.014593 11.034731 4.831146 6.596737 28 C 6.081624 9.987674 13.517791 7.443184 8.781472 29 C 6.286889 9.374907 12.251170 6.001856 7.750678 30 C 6.760767 10.282407 13.442389 7.217976 8.770397 31 C 8.192104 11.674829 14.702791 8.445786 10.007693 32 H 2.776644 2.370442 6.075169 3.303776 4.076705 33 H 3.337899 3.902282 7.420176 2.565777 2.075213 34 H 3.338735 2.313486 6.390806 3.351787 2.059529 35 H 4.386690 4.978474 6.951285 2.528424 5.199193 36 H 4.789373 3.944988 5.471997 3.109158 5.151971 37 H 3.829599 4.646882 7.094329 3.846515 5.928551 38 H 5.213252 4.582889 6.354712 0.972401 2.490727 39 H 6.454335 4.491387 4.493805 2.326745 3.856701 40 H 6.945963 2.570730 2.607771 5.835694 5.079410 41 H 8.348596 5.191265 2.597026 4.752315 5.400449 42 H 5.816007 3.132242 5.825106 4.845563 2.128368 43 H 2.453220 6.811758 11.101089 6.152350 6.676740 44 H 8.044301 6.176573 6.756045 4.636994 3.129601 45 H 4.442047 8.712692 12.664836 7.040953 8.071741 46 H 4.895426 7.379602 10.105417 3.875983 5.879384 47 H 6.783430 10.855025 14.514992 8.490530 9.718259 48 H 7.107700 9.837731 12.361186 6.141205 8.011540 6 7 8 9 10 6 N 0.000000 7 N 5.127496 0.000000 8 N 6.974589 2.255206 0.000000 9 N 7.611387 10.683662 12.751701 0.000000 10 C 3.200751 2.981472 4.423505 10.326564 0.000000 11 C 2.490471 4.472252 5.863587 10.043049 1.558558 12 C 3.542982 2.429480 3.603142 10.337826 1.548943 13 C 4.650415 3.362006 4.201723 11.774001 1.536020 14 C 3.033254 5.406525 6.925701 10.123511 2.553371 15 C 1.296796 4.929679 6.484672 8.868315 2.546307 16 C 5.508262 4.199808 4.379354 12.879352 2.574753 17 C 5.473663 3.651648 4.517651 12.162333 2.547829 18 C 1.379048 6.023104 7.795238 6.865114 4.408490 19 C 6.841125 5.095212 4.851028 14.178282 3.864488 20 C 6.813207 4.640986 4.975586 13.519016 3.842108 21 C 6.042157 2.199897 1.322903 12.284072 3.533346 22 C 2.313749 6.499807 7.978144 7.767724 4.790065 23 C 7.379499 5.254615 5.111363 14.444940 4.328791 24 C 2.457353 6.731555 8.659787 5.389630 5.511442 25 C 6.437500 1.321988 1.355174 11.788141 4.084874 26 C 3.735592 7.966032 9.809816 4.831768 6.814772 27 C 2.838810 6.452341 8.555208 4.833233 5.539434 28 C 4.872916 8.810276 10.734141 3.509119 7.906575 29 C 4.221537 7.463703 9.596558 3.510560 6.832820 30 C 5.068343 8.587449 10.637982 2.595271 7.915593 31 C 6.469704 9.717108 11.783337 1.159827 9.236681 32 H 3.327567 4.962353 5.977476 10.938608 2.141271 33 H 2.953650 2.718878 4.199681 9.349462 2.163698 34 H 3.978923 3.304608 3.917325 10.979199 2.197509 35 H 2.804707 5.331892 7.108637 9.339602 2.827950 36 H 4.066923 5.511177 6.830781 11.085359 2.770617 37 H 3.275107 6.411629 7.883376 10.192913 3.500308 38 H 3.765276 1.996122 4.086624 9.639103 1.934738 39 H 5.243156 3.552117 4.839600 11.457847 2.711171 40 H 7.577118 5.915409 5.373779 15.021303 4.726318 41 H 7.552851 5.227837 5.581987 13.926101 4.710898 42 H 6.366275 3.227669 2.152014 12.879550 3.923540 43 H 3.356131 7.347492 8.724728 7.732923 5.806321 44 H 7.160530 2.101074 2.149841 11.988091 4.924135 45 H 4.091049 8.424184 10.120833 5.633839 7.123525 46 H 2.468020 5.638170 7.807950 5.651739 4.735053 47 H 5.836216 9.791361 11.655503 3.490594 8.895303 48 H 4.853898 7.547565 9.735332 3.492847 7.145018 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526257 2.528748 0.000000 14 C 1.532115 3.909994 3.078110 0.000000 15 C 1.507329 2.897089 3.869500 2.494698 0.000000 16 C 3.169936 3.087174 1.393688 3.847546 4.491768 17 C 3.562884 3.641452 1.394819 3.623518 4.909785 18 C 3.672239 4.402799 5.887667 4.292494 2.217509 19 C 4.449365 4.387756 2.448824 4.869600 5.830855 20 C 4.740718 4.801003 2.438337 4.686329 6.165454 21 C 4.828573 2.528760 3.455053 6.032559 5.410102 22 C 3.915560 4.544764 6.179278 4.770783 2.436450 23 C 5.074589 5.075556 2.792874 5.197099 6.527624 24 C 4.939420 5.512012 7.017445 5.350463 3.585204 25 C 5.612342 3.474294 4.081768 6.530775 6.170844 26 C 6.159595 6.691769 8.323211 6.587723 4.722715 27 C 5.221367 5.696107 7.003001 5.436076 4.123583 28 C 7.352503 7.803633 9.419789 7.672032 5.972105 29 C 6.582594 6.965310 8.270789 6.703694 5.508376 30 C 7.535455 7.923800 9.398127 7.723661 6.301571 31 C 8.916112 9.246866 10.699529 9.037509 7.718827 32 H 1.093566 2.823435 2.632592 2.150534 2.110570 33 H 2.842557 1.091703 3.462093 4.180643 2.622261 34 H 2.744920 1.089058 2.864821 4.224338 3.064544 35 H 2.166402 4.186607 3.544976 1.090471 2.752863 36 H 2.171145 4.246140 2.707706 1.092586 3.447080 37 H 2.163946 4.705924 4.019984 1.092507 2.726527 38 H 3.223693 2.422508 2.716338 3.776990 3.753559 39 H 3.747146 3.882931 2.129604 3.621628 4.934003 40 H 5.163901 5.067192 3.424238 5.653231 6.474370 41 H 5.620706 5.709956 3.422457 5.386082 7.020802 42 H 4.985414 2.864719 3.750274 6.271241 5.563206 43 H 4.950675 5.415588 7.178697 5.814341 3.496194 44 H 6.468065 4.457378 4.879988 7.254400 7.021510 45 H 6.339465 6.911431 8.605119 6.862662 4.847046 46 H 4.575690 5.048287 6.140526 4.718231 3.721253 47 H 8.288949 8.730199 10.411785 8.629169 6.866651 48 H 7.048917 7.364438 8.505962 7.056827 6.141193 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627971 6.794404 0.000000 19 C 1.383787 2.782825 7.989668 0.000000 20 C 2.755758 1.390590 8.133067 2.424285 0.000000 21 C 3.503193 4.152994 6.830226 4.224741 4.786033 22 C 6.652388 7.277882 1.367467 8.007332 8.547412 23 C 2.365087 2.384346 8.633159 1.386046 1.385025 24 C 7.896805 7.766733 1.475716 9.250561 9.139639 25 C 4.675851 4.180468 7.306971 5.288368 4.842676 26 C 9.120813 9.131351 2.510309 10.486278 10.498660 27 C 8.067691 7.524275 2.483251 9.374615 8.902703 28 C 10.308932 10.119100 3.780647 11.667218 11.499413 29 C 9.385756 8.689217 3.762906 10.674543 10.056109 30 C 10.429307 9.923387 4.269878 11.754482 11.300964 31 C 11.776663 11.142511 5.705299 13.086869 12.509687 32 H 2.753429 3.844353 4.310440 3.981223 4.814182 33 H 4.137565 4.473228 3.610002 5.461307 5.725477 34 H 2.924495 4.163879 4.685104 4.205046 5.162216 35 H 4.573134 3.832850 4.106381 5.595504 4.991252 36 H 3.389113 2.998938 5.355538 4.175088 3.850460 37 H 4.567114 4.625736 4.322655 5.534431 5.580599 38 H 3.998068 2.878865 4.908478 5.047175 4.192707 39 H 3.350037 1.083005 6.583934 3.865787 2.146103 40 H 2.151685 3.865191 8.644959 1.082419 3.409506 41 H 3.838781 2.163385 8.899958 3.399323 1.083099 42 H 3.403256 4.637578 7.079773 4.051993 5.151322 43 H 7.569221 8.314973 2.211931 8.913816 9.571544 44 H 5.560493 4.719858 8.034806 6.056011 5.273273 45 H 9.259944 9.533231 2.740590 10.625851 10.873248 46 H 7.289264 6.552397 2.671272 8.554114 7.922553 47 H 11.249152 11.154627 4.655520 12.615055 12.532646 48 H 9.710429 8.759429 4.630189 10.945435 10.094114 21 22 23 24 25 21 C 0.000000 22 C 6.879736 0.000000 23 C 4.794262 8.841038 0.000000 24 C 7.831703 2.538570 9.780709 0.000000 25 C 2.090242 7.712155 5.337752 8.008280 0.000000 26 C 8.956322 3.033325 11.088185 1.400292 9.210004 27 C 7.899154 3.763346 9.717093 1.400087 7.713775 28 C 9.984863 4.413437 12.185822 2.421515 10.026651 29 C 9.045119 4.946600 10.946918 2.421522 8.666623 30 C 10.026039 5.209407 12.123483 2.794361 9.781374 31 C 11.257027 6.620922 13.394936 4.229804 10.860530 32 H 4.832075 4.222207 4.842557 5.693603 5.970167 33 H 3.240692 3.837317 6.111854 4.603704 3.883696 34 H 2.645463 4.506871 5.150922 5.941834 4.135717 35 H 6.340956 4.877897 5.741589 4.913144 6.511709 36 H 6.021104 5.792353 4.342333 6.410440 6.494759 37 H 6.910509 4.659014 5.957940 5.393329 7.551707 38 H 3.707463 5.653452 5.091734 5.580970 3.188955 39 H 4.605790 7.257939 3.369882 7.385684 4.197466 40 H 4.711309 8.512582 2.161110 9.970313 6.015001 41 H 5.593892 9.417510 2.143793 9.809666 5.321454 42 H 1.080347 6.925111 4.875332 8.200799 3.149627 43 H 7.618113 1.079845 9.810932 2.943219 8.516090 44 H 3.134324 8.550940 5.900703 8.600339 1.080344 45 H 9.173150 2.746508 11.342649 2.161854 9.651611 46 H 7.210183 4.023741 8.801621 2.145956 6.906297 47 H 10.885103 5.077508 13.182009 3.404453 10.988945 48 H 9.312491 5.884870 11.087681 3.404658 8.695763 26 27 28 29 30 26 C 0.000000 27 C 2.413383 0.000000 28 C 1.385542 2.788276 0.000000 29 C 2.788048 1.385977 2.425442 0.000000 30 C 2.408239 2.408308 1.399720 1.399180 0.000000 31 C 3.720270 3.721137 2.454038 2.454727 1.435444 32 H 6.805047 6.145926 8.074119 7.524355 8.389759 33 H 5.744742 4.810788 6.817075 6.048088 6.948066 34 H 7.008066 6.345591 8.214060 7.654788 8.499886 35 H 6.208032 4.753221 7.158088 5.933527 7.041436 36 H 7.668604 6.415656 8.736041 7.653690 8.731076 37 H 6.494425 5.650548 7.607827 6.897177 7.785071 38 H 6.940045 5.166863 7.779458 6.241416 7.477344 39 H 8.778633 6.965442 9.658690 8.037785 9.330835 40 H 11.148108 10.201873 12.377762 11.529021 12.553628 41 H 11.191370 9.445589 12.119497 10.520486 11.815858 42 H 9.257223 8.434586 10.368277 9.638477 10.542385 43 H 2.931355 4.299566 4.260160 5.300628 5.284882 44 H 9.805533 8.155495 10.514771 8.989011 10.142673 45 H 1.084376 3.401791 2.132085 3.872258 3.385352 46 H 3.391722 1.083530 3.871743 2.146971 3.394178 47 H 2.147221 3.872254 1.083998 3.407196 2.156873 48 H 3.872120 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261820 3.316110 0.000000 34 H 9.863845 2.595880 1.778730 0.000000 35 H 8.290704 3.058535 4.274454 4.726645 0.000000 36 H 10.018342 2.494292 4.741463 4.533658 1.776111 37 H 9.103953 2.475912 4.896142 4.856748 1.774527 38 H 8.643475 4.034872 2.566632 3.477946 3.475486 39 H 10.481071 4.297717 4.508453 4.620011 3.511482 40 H 13.912687 4.513624 6.141314 4.679851 6.473308 41 H 12.961106 5.788918 6.573274 6.162777 5.545031 42 H 11.821811 4.754501 3.634864 2.541879 6.739249 43 H 6.625182 5.158058 4.668436 5.281251 5.936035 44 H 11.126424 6.907420 4.773576 5.187332 7.119394 45 H 4.584071 6.830948 6.002405 7.062423 6.641893 46 H 4.598855 5.583463 4.264911 5.810466 3.948613 47 H 2.674812 8.949364 7.732868 9.072855 8.159155 48 H 2.675666 8.055517 6.498163 8.158032 6.177695 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975382 4.812363 0.000000 39 H 3.135415 4.678271 2.401713 0.000000 40 H 4.986847 6.192054 6.023773 4.948128 0.000000 41 H 4.510904 6.278352 4.741099 2.495397 4.297309 42 H 6.247482 7.042256 4.523966 5.261143 4.306560 43 H 6.831429 5.626119 6.641785 8.315992 9.351589 44 H 7.182093 8.308164 3.713288 4.573564 6.813269 45 H 7.950726 6.658908 7.493725 9.291003 11.199997 46 H 5.620656 5.092272 4.207829 5.937782 9.433604 47 H 9.705399 8.495312 8.826110 10.719886 13.288434 48 H 7.922153 7.343282 6.295856 8.002693 11.857147 41 42 43 44 45 41 H 0.000000 42 H 6.049548 0.000000 43 H 10.460699 7.595494 0.000000 44 H 5.553263 4.165319 9.357816 0.000000 45 H 11.635351 9.351954 2.297288 10.328742 0.000000 46 H 8.421690 7.814678 4.764772 7.318356 4.294075 47 H 13.172898 11.222011 4.718007 11.487079 2.455933 48 H 10.455787 9.999617 6.316595 8.894900 4.956298 46 47 48 46 H 0.000000 47 H 4.955726 0.000000 48 H 2.479674 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833360 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.5988485168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5567097691 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 -0.000008 -0.000004 Rot= 1.000000 -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2898 1142. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000636 -0.000002629 -0.000001463 2 9 0.000000394 -0.000001868 -0.000000468 3 9 0.000000572 0.000001557 0.000000404 4 8 -0.000000046 0.000001212 0.000000788 5 7 0.000001631 -0.000001245 0.000002580 6 7 0.000000430 0.000000052 -0.000001964 7 7 -0.000000357 0.000000896 0.000003987 8 7 0.000000347 -0.000000082 0.000005028 9 7 0.000000419 0.000001920 -0.000000323 10 6 -0.000000098 0.000000214 -0.000000472 11 6 -0.000000233 -0.000000589 -0.000001585 12 6 0.000000004 -0.000000984 0.000002111 13 6 0.000000398 0.000000617 0.000000085 14 6 -0.000000086 0.000001010 -0.000002432 15 6 0.000000039 -0.000001342 -0.000001459 16 6 -0.000000872 -0.000000637 -0.000000225 17 6 -0.000000155 0.000001672 0.000000521 18 6 -0.000000120 -0.000001557 -0.000001555 19 6 0.000001175 -0.000000229 0.000000666 20 6 -0.000000274 0.000002392 0.000000466 21 6 -0.000000741 -0.000001324 0.000002996 22 6 0.000000132 -0.000002691 -0.000001622 23 6 -0.000001439 0.000001262 -0.000000648 24 6 -0.000000031 -0.000000260 -0.000001024 25 6 -0.000000513 0.000000258 0.000003473 26 6 0.000000226 -0.000001794 -0.000001125 27 6 -0.000000063 0.000000851 -0.000000576 28 6 0.000000725 -0.000000599 -0.000001225 29 6 -0.000000330 0.000001551 -0.000000661 30 6 0.000000090 0.000000597 -0.000000527 31 6 -0.000001341 0.000000724 -0.000000047 32 1 -0.000000092 -0.000000798 -0.000002010 33 1 0.000000133 -0.000001310 0.000001230 34 1 0.000000478 -0.000002189 0.000000953 35 1 -0.000000200 0.000001845 -0.000002363 36 1 -0.000000143 0.000001459 -0.000002477 37 1 -0.000000140 0.000000647 -0.000003549 38 1 -0.000000463 0.000001256 0.000001438 39 1 -0.000000465 0.000002662 0.000000371 40 1 -0.000000078 -0.000000997 -0.000000446 41 1 -0.000000457 0.000003371 0.000000526 42 1 0.000000705 -0.000002621 0.000002908 43 1 0.000000423 -0.000003518 -0.000001780 44 1 -0.000000064 0.000001286 0.000005291 45 1 0.000000322 -0.000002392 -0.000002230 46 1 -0.000000229 0.000001356 -0.000000234 47 1 0.000000112 -0.000001412 -0.000001594 48 1 -0.000000361 0.000002397 0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005291 RMS 0.000001496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000823 RMS 0.000000189 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 85 88 171 DE= 7.46D-11 DEPred=-9.63D-11 R=-7.75D-01 Trust test=-7.75D-01 RLast= 2.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00202 0.00302 0.00409 0.00509 0.00639 Eigenvalues --- 0.00906 0.01051 0.01251 0.01508 0.01529 Eigenvalues --- 0.01770 0.01865 0.01965 0.02098 0.02104 Eigenvalues --- 0.02153 0.02165 0.02192 0.02198 0.02210 Eigenvalues --- 0.02218 0.02219 0.02225 0.02252 0.02266 Eigenvalues --- 0.02275 0.02284 0.02312 0.02326 0.02495 Eigenvalues --- 0.02523 0.02761 0.02910 0.03205 0.03930 Eigenvalues --- 0.04993 0.05236 0.05423 0.05618 0.05651 Eigenvalues --- 0.05711 0.05923 0.06197 0.06452 0.07039 Eigenvalues --- 0.07928 0.08484 0.08685 0.09375 0.12500 Eigenvalues --- 0.14457 0.15251 0.15411 0.15945 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16043 0.16131 0.16137 0.16371 0.17192 Eigenvalues --- 0.17706 0.19853 0.20536 0.21986 0.22129 Eigenvalues --- 0.22823 0.23151 0.23308 0.24079 0.24141 Eigenvalues --- 0.24370 0.24772 0.24873 0.25012 0.25139 Eigenvalues --- 0.25515 0.25978 0.26071 0.26609 0.27838 Eigenvalues --- 0.28946 0.29326 0.29821 0.31357 0.32304 Eigenvalues --- 0.32770 0.33048 0.33964 0.34517 0.34547 Eigenvalues --- 0.34622 0.34685 0.34867 0.35135 0.35416 Eigenvalues --- 0.35481 0.35489 0.35536 0.35648 0.35661 Eigenvalues --- 0.35732 0.35851 0.36018 0.36082 0.36272 Eigenvalues --- 0.36721 0.40409 0.42015 0.42239 0.42605 Eigenvalues --- 0.43345 0.43632 0.44681 0.45949 0.46422 Eigenvalues --- 0.46721 0.47238 0.47632 0.47870 0.47918 Eigenvalues --- 0.48256 0.48996 0.49899 0.50245 0.52274 Eigenvalues --- 0.52585 0.53625 0.55086 0.56349 0.61358 Eigenvalues --- 0.64404 0.66496 1.28255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-4.04429438D-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: 0.53431 0.46569 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53309 -0.00000 -0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 0.00000 -0.00000 2.60602 R12 2.49819 0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 -0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 -0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 -0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 -0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 0.00000 -0.00000 0.00000 -0.00000 2.78870 R34 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 0.00000 -0.00000 0.00000 -0.00000 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 -0.00000 -0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 0.00000 -0.00000 0.00000 2.04757 R47 2.64509 -0.00000 -0.00000 0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 -0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 -0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 -0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.87570 -0.00000 -0.00000 -0.00000 -0.00000 1.87569 A3 2.09720 0.00000 0.00000 0.00000 0.00000 2.09720 A4 1.91070 -0.00000 -0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 -0.00000 -0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 -0.00000 -0.00000 -0.00000 1.95297 A7 1.79172 0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 0.00000 -0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 -0.00000 -0.00000 0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 -0.00000 -0.00000 -0.00000 1.92490 A13 1.91009 -0.00000 -0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00001 1.92177 A15 1.94444 0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 0.00000 -0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 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1.89261 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18366 -0.00000 -0.00000 -0.00000 -0.00000 2.18366 A39 2.08228 -0.00000 -0.00000 -0.00000 -0.00000 2.08228 A40 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13251 0.00000 0.00000 0.00000 0.00000 2.13251 A43 2.05890 0.00000 0.00000 0.00000 0.00000 2.05890 A44 2.09175 -0.00000 -0.00000 -0.00000 -0.00000 2.09175 A45 2.00355 0.00000 0.00000 0.00000 0.00000 2.00355 A46 2.07296 -0.00000 0.00000 -0.00000 0.00000 2.07296 A47 2.20659 -0.00000 -0.00000 -0.00000 -0.00000 2.20659 A48 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 A49 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A50 2.12443 -0.00000 -0.00000 -0.00000 -0.00000 2.12443 A51 2.06675 0.00000 0.00000 0.00000 0.00000 2.06676 A52 2.12037 -0.00000 -0.00000 -0.00000 -0.00000 2.12037 A53 2.09606 0.00000 0.00000 0.00000 0.00000 2.09606 A54 1.92810 0.00000 0.00000 0.00000 0.00000 1.92810 A55 2.14125 -0.00000 -0.00000 -0.00000 -0.00000 2.14125 A56 2.21382 0.00000 0.00000 0.00000 0.00000 2.21382 A57 1.92114 0.00000 -0.00000 0.00000 0.00000 1.92114 A58 2.11133 -0.00000 0.00000 -0.00000 0.00000 2.11133 A59 2.25062 -0.00000 -0.00000 0.00000 -0.00000 2.25062 A60 2.06846 -0.00000 -0.00000 -0.00000 -0.00000 2.06846 A61 2.08445 0.00000 0.00000 0.00000 0.00000 2.08445 A62 2.13027 -0.00000 -0.00000 -0.00000 -0.00000 2.13027 A63 2.12162 0.00000 -0.00000 0.00000 -0.00000 2.12162 A64 2.08393 -0.00000 -0.00000 -0.00000 -0.00000 2.08392 A65 2.07764 0.00000 0.00000 0.00000 0.00000 2.07764 A66 2.00330 -0.00000 -0.00000 -0.00000 -0.00000 2.00330 A67 2.12356 0.00000 -0.00000 -0.00000 -0.00000 2.12355 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10725 -0.00000 -0.00000 -0.00000 -0.00000 2.10725 A70 2.10144 0.00000 -0.00000 0.00000 -0.00000 2.10143 A71 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A72 2.10697 0.00000 -0.00000 0.00000 -0.00000 2.10697 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0.00000 0.00000 -0.00118 D25 3.13497 -0.00000 -0.00000 -0.00000 -0.00000 3.13496 D26 0.01476 0.00000 0.00000 0.00000 0.00001 0.01477 D27 -3.13296 0.00000 0.00000 0.00000 0.00000 -3.13295 D28 -0.00840 -0.00000 -0.00000 -0.00000 -0.00001 -0.00840 D29 3.13876 0.00000 -0.00000 0.00000 0.00000 3.13876 D30 -0.91473 0.00000 0.00001 -0.00000 0.00000 -0.91473 D31 1.25521 0.00000 0.00001 -0.00001 0.00000 1.25521 D32 -2.98206 0.00000 0.00001 -0.00001 0.00000 -2.98206 D33 -2.98533 0.00000 0.00001 -0.00000 0.00000 -2.98532 D34 -0.81538 -0.00000 0.00001 -0.00000 0.00000 -0.81538 D35 1.23053 0.00000 0.00001 -0.00000 0.00000 1.23053 D36 1.18116 0.00000 0.00000 -0.00000 0.00000 1.18116 D37 -2.93208 -0.00000 0.00000 -0.00001 -0.00000 -2.93208 D38 -0.88617 -0.00000 0.00000 -0.00001 -0.00000 -0.88617 D39 1.23294 0.00000 0.00001 0.00000 0.00002 1.23296 D40 -0.85109 0.00000 0.00001 0.00001 0.00002 -0.85107 D41 -2.95797 0.00000 0.00001 0.00001 0.00002 -2.95795 D42 -2.99577 0.00000 0.00001 0.00000 0.00001 -2.99576 D43 1.20338 0.00000 0.00001 0.00000 0.00002 1.20340 D44 -0.90350 0.00000 0.00001 0.00001 0.00002 -0.90348 D45 -0.88604 -0.00000 0.00001 0.00000 0.00001 -0.88603 D46 -2.97007 -0.00000 0.00001 0.00000 0.00002 -2.97006 D47 1.20623 0.00000 0.00001 0.00000 0.00002 1.20625 D48 -3.06604 -0.00000 0.00002 -0.00000 0.00002 -3.06602 D49 0.07035 0.00000 0.00002 0.00000 0.00002 0.07038 D50 1.15477 0.00000 0.00002 0.00000 0.00002 1.15479 D51 -1.99202 0.00000 0.00002 0.00000 0.00002 -1.99200 D52 -0.96382 0.00000 0.00002 0.00000 0.00002 -0.96380 D53 2.17257 0.00000 0.00002 0.00000 0.00003 2.17260 D54 1.11837 0.00000 0.00000 -0.00000 -0.00000 1.11837 D55 -0.98361 0.00000 -0.00000 -0.00000 -0.00000 -0.98362 D56 -3.07212 0.00000 0.00000 -0.00000 -0.00000 -3.07213 D57 -1.07085 0.00000 -0.00000 -0.00000 -0.00000 -1.07085 D58 3.11035 0.00000 -0.00000 -0.00000 -0.00000 3.11035 D59 1.02184 0.00000 -0.00000 -0.00000 -0.00000 1.02184 D60 -3.12354 -0.00000 -0.00000 -0.00000 -0.00000 -3.12354 D61 1.05766 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0.00000 -0.00000 0.00000 0.00299 D80 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 D81 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D82 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D83 3.13442 -0.00000 -0.00000 -0.00000 -0.00000 3.13442 D84 -0.00711 -0.00000 0.00000 0.00000 0.00000 -0.00711 D85 0.00341 -0.00000 -0.00000 0.00000 0.00000 0.00341 D86 -3.12311 0.00000 0.00000 0.00000 0.00000 -3.12311 D87 3.13051 -0.00000 -0.00001 0.00000 -0.00001 3.13051 D88 0.00399 -0.00000 -0.00000 -0.00000 -0.00000 0.00399 D89 -2.92822 0.00000 0.00004 0.00000 0.00004 -2.92817 D90 0.21508 0.00000 0.00004 -0.00000 0.00004 0.21512 D91 0.22838 0.00000 0.00005 0.00000 0.00005 0.22843 D92 -2.91151 0.00000 0.00005 0.00000 0.00005 -2.91146 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D95 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D96 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D97 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00241 -0.00000 -0.00000 0.00000 0.00000 -0.00241 D99 -0.00193 0.00000 -0.00000 0.00000 -0.00000 -0.00193 D100 3.13912 -0.00000 -0.00000 -0.00000 -0.00000 3.13912 D101 -3.13027 -0.00000 0.00000 -0.00000 0.00000 -3.13027 D102 0.02489 0.00000 0.00000 -0.00000 0.00000 0.02489 D103 0.00963 0.00000 0.00000 0.00000 0.00000 0.00963 D104 -3.11840 0.00000 0.00000 0.00000 0.00000 -3.11839 D105 3.13232 0.00000 -0.00000 0.00000 0.00000 3.13232 D106 -0.00718 0.00000 -0.00000 0.00000 0.00000 -0.00718 D107 -0.00762 -0.00000 -0.00000 0.00000 -0.00000 -0.00762 D108 3.13607 -0.00000 -0.00000 -0.00000 -0.00000 3.13607 D109 -0.00514 -0.00000 -0.00000 -0.00000 -0.00000 -0.00514 D110 -3.13997 0.00000 -0.00000 0.00000 0.00000 -3.13997 D111 3.12309 -0.00000 -0.00000 -0.00000 -0.00000 3.12309 D112 -0.01174 -0.00000 -0.00000 0.00000 -0.00000 -0.01174 D113 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D114 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D115 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D116 0.00087 -0.00000 0.00000 -0.00000 0.00000 0.00088 D117 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13339 -0.00000 -0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 -0.00000 0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 -0.00000 0.00000 -0.00135 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 0.000033 0.000004 NO Predicted change in Energy=-7.854928D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758887 -1.708861 2.595371 2 9 0 -3.549902 -0.981899 1.771354 3 9 0 -6.992970 -0.952901 -1.393293 4 8 0 -0.814893 0.231213 -1.270351 5 7 0 -2.111740 2.017694 0.699450 6 7 0 1.553708 -1.055942 0.250854 7 7 0 -1.843994 2.724656 -0.422995 8 7 0 -3.651488 3.571090 0.626992 9 7 0 8.626137 1.001685 -1.667511 10 6 0 -1.512633 -0.224608 -0.138017 11 6 0 -0.879754 -1.584669 0.284830 12 6 0 -1.359991 0.815570 0.999507 13 6 0 -2.998398 -0.432615 -0.467548 14 6 0 -0.817418 -2.562680 -0.892873 15 6 0 0.487351 -1.413729 0.896261 16 6 0 -3.943222 -0.796330 0.490255 17 6 0 -3.470649 -0.255229 -1.767945 18 6 0 2.655987 -0.987356 1.076717 19 6 0 -5.286856 -0.977101 0.213066 20 6 0 -4.810282 -0.426537 -2.099273 21 6 0 -3.195516 2.528510 1.301667 22 6 0 2.413461 -1.305254 2.384421 23 6 0 -5.696576 -0.784506 -1.096958 24 6 0 3.950460 -0.574591 0.500782 25 6 0 -2.794223 3.643735 -0.420061 26 6 0 5.148904 -0.723932 1.209477 27 6 0 3.985175 -0.018225 -0.783545 28 6 0 6.353261 -0.318237 0.657513 29 6 0 5.184394 0.388946 -1.346587 30 6 0 6.374178 0.241638 -0.625187 31 6 0 7.619627 0.661787 -1.202101 32 1 0 -1.533288 -2.001973 1.055957 33 1 0 -0.304807 1.077922 1.097359 34 1 0 -1.724129 0.427686 1.949767 35 1 0 -0.155893 -2.177010 -1.669256 36 1 0 -1.812396 -2.713198 -1.318438 37 1 0 -0.436362 -3.529162 -0.554818 38 1 0 -1.006729 1.179349 -1.369345 39 1 0 -2.756412 0.018082 -2.534801 40 1 0 -5.984387 -1.255988 0.992363 41 1 0 -5.164694 -0.286435 -3.113112 42 1 0 -3.603741 2.118361 2.213961 43 1 0 3.097936 -1.312013 3.219593 44 1 0 -2.863451 4.390524 -1.197658 45 1 0 5.150326 -1.171868 2.197011 46 1 0 3.058064 0.092243 -1.333363 47 1 0 7.277071 -0.438515 1.211734 48 1 0 5.203467 0.821489 -2.340456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446700 0.000000 3 F 8.750555 4.676596 0.000000 4 O 4.602660 4.266602 6.291731 0.000000 5 N 5.071708 3.494975 6.085262 2.958622 0.000000 6 N 2.560235 5.325809 8.703996 3.095336 4.804580 7 N 5.961677 4.632909 6.401395 2.827422 1.353280 8 N 7.155684 4.695700 5.976082 4.775035 2.188404 9 N 9.349483 12.806886 15.743320 9.480738 11.042499 10 C 3.851522 2.893035 5.669235 1.405986 2.467428 11 C 2.835343 3.114928 6.370765 2.391699 3.829715 12 C 3.661854 2.936385 6.370513 2.406420 1.449229 13 C 5.012731 2.370349 4.133316 2.419268 2.855182 14 C 3.921937 4.130792 6.401504 2.819279 5.019023 15 C 1.745798 4.153514 7.836429 3.015938 4.309138 16 C 5.232023 1.352905 3.587928 3.733902 3.364048 17 C 6.248244 3.613997 3.610243 2.745409 3.619510 18 C 2.534929 6.244647 9.960146 4.363559 5.648352 19 C 6.539255 2.333515 2.343459 4.864052 4.391666 20 C 7.395924 4.108375 2.353634 4.133145 4.592303 21 C 5.938542 3.559378 5.814095 4.190491 1.340958 22 C 1.716103 6.003508 10.142791 5.112764 5.861617 23 C 7.494047 3.588090 1.340451 4.989247 4.891877 24 C 3.982463 7.618116 11.112574 5.147312 6.596187 25 C 7.097021 5.173958 6.301247 4.035597 2.088803 26 C 4.707763 8.720750 12.419821 6.529067 7.777763 27 C 4.968325 8.014584 11.034721 4.831133 6.596712 28 C 6.081624 9.987679 13.517784 7.443184 8.781491 29 C 6.286886 9.374897 12.251160 6.001844 7.750655 30 C 6.760764 10.282403 13.442379 7.217969 8.770396 31 C 8.192101 11.674825 14.702781 8.445779 10.007692 32 H 2.776649 2.370459 6.075154 3.303774 4.076694 33 H 3.337910 3.902278 7.420183 2.565766 2.075213 34 H 3.338713 2.313484 6.390834 3.351787 2.059529 35 H 4.386688 4.978492 6.951274 2.528428 5.199197 36 H 4.789373 3.945014 5.471983 3.109161 5.151972 37 H 3.829596 4.646908 7.094313 3.846517 5.928549 38 H 5.213265 4.582872 6.354695 0.972400 2.490740 39 H 6.454326 4.491387 4.493804 2.326748 3.856738 40 H 6.945969 2.570733 2.607769 5.835694 5.079389 41 H 8.348586 5.191265 2.597027 4.752315 5.400478 42 H 5.815980 3.132158 5.825101 4.845558 2.128366 43 H 2.453220 6.811763 11.101083 6.152346 6.676735 44 H 8.044308 6.176502 6.755989 4.636997 3.129602 45 H 4.442048 8.712706 12.664828 7.040957 8.071778 46 H 4.895420 7.379585 10.105405 3.875962 5.879334 47 H 6.783432 10.855035 14.514986 8.490533 9.718290 48 H 7.107696 9.837716 12.361175 6.141189 8.011504 6 7 8 9 10 6 N 0.000000 7 N 5.127511 0.000000 8 N 6.974595 2.255207 0.000000 9 N 7.611386 10.683683 12.751731 0.000000 10 C 3.200748 2.981471 4.423490 10.326558 0.000000 11 C 2.490471 4.472254 5.863569 10.043048 1.558557 12 C 3.542976 2.429481 3.603140 10.337812 1.548945 13 C 4.650410 3.361993 4.201691 11.773995 1.536020 14 C 3.033251 5.406530 6.925682 10.123512 2.553372 15 C 1.296797 4.929689 6.484668 8.868314 2.546306 16 C 5.508263 4.199777 4.379288 12.879348 2.574753 17 C 5.473652 3.651659 4.517648 12.162326 2.547829 18 C 1.379048 6.023122 7.795250 6.865112 4.408487 19 C 6.841123 5.095182 4.850960 14.178277 3.864487 20 C 6.813195 4.640991 4.975575 13.519009 3.842108 21 C 6.042155 2.199896 1.322903 12.284083 3.533333 22 C 2.313749 6.499821 7.978151 7.767720 4.790062 23 C 7.379492 5.254602 5.111322 14.444934 4.328791 24 C 2.457353 6.731575 8.659805 5.389628 5.511438 25 C 6.437515 1.321988 1.355175 11.788180 4.084862 26 C 3.735588 7.966074 9.809863 4.831766 6.814774 27 C 2.838814 6.452333 8.555198 4.833233 5.539422 28 C 4.872914 8.810317 10.734188 3.509116 7.906575 29 C 4.221539 7.463699 9.596555 3.510561 6.832808 30 C 5.068342 8.587468 10.638006 2.595271 7.915586 31 C 6.469702 9.717127 11.783364 1.159827 9.236674 32 H 3.327569 4.962344 5.977443 10.938609 2.141268 33 H 2.953646 2.718879 4.199691 9.349443 2.163696 34 H 3.978904 3.304609 3.917326 10.979170 2.197512 35 H 2.804703 5.331902 7.108628 9.339602 2.827952 36 H 4.066920 5.511177 6.830756 11.085359 2.770619 37 H 3.275104 6.411633 7.883355 10.192916 3.500308 38 H 3.765290 1.996137 4.086629 9.639117 1.934736 39 H 5.243142 3.552151 4.839624 11.457839 2.711172 40 H 7.577120 5.915372 5.373695 15.021300 4.726319 41 H 7.552836 5.227853 5.581995 13.926092 4.710898 42 H 6.366261 3.227668 2.152016 12.879546 3.923524 43 H 3.356132 7.347504 8.724735 7.732916 5.806319 44 H 7.160549 2.101074 2.149842 11.988145 4.924123 45 H 4.091042 8.424241 10.120897 5.633837 7.123530 46 H 2.468027 5.638133 7.807910 5.651741 4.735031 47 H 5.836213 9.791415 11.655567 3.490588 8.895306 48 H 4.853902 7.547543 9.735311 3.492849 7.145002 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909994 3.078108 0.000000 15 C 1.507329 2.897085 3.869497 2.494696 0.000000 16 C 3.169940 3.087174 1.393689 3.847556 4.491770 17 C 3.562870 3.641467 1.394819 3.623496 4.909774 18 C 3.672238 4.402792 5.887662 4.292491 2.217508 19 C 4.449364 4.387759 2.448824 4.869603 5.830854 20 C 4.740704 4.801019 2.438337 4.686307 6.165443 21 C 4.828556 2.528758 3.455032 6.032542 5.410093 22 C 3.915560 4.544757 6.179275 4.770781 2.436449 23 C 5.074582 5.075567 2.792874 5.197089 6.527618 24 C 4.939419 5.512002 7.017440 5.350461 3.585204 25 C 5.612332 3.474293 4.081737 6.530765 6.170849 26 C 6.159590 6.691776 8.323209 6.587706 4.722712 27 C 5.221369 5.696076 7.002990 5.436092 4.123585 28 C 7.352499 7.803636 9.419787 7.672018 5.972103 29 C 6.582595 6.965280 8.270777 6.703708 5.508377 30 C 7.535453 7.923786 9.398120 7.723659 6.301570 31 C 8.916109 9.246852 10.699521 9.037508 7.718825 32 H 1.093566 2.823432 2.632584 2.150534 2.110573 33 H 2.842561 1.091703 3.462093 4.180643 2.622266 34 H 2.744915 1.089057 2.864838 4.224336 3.064527 35 H 2.166401 4.186607 3.544975 1.090471 2.752860 36 H 2.171144 4.246144 2.707706 1.092585 3.447078 37 H 2.163945 4.705922 4.019981 1.092507 2.726523 38 H 3.223695 2.422516 2.716323 3.776989 3.753571 39 H 3.747129 3.882951 2.129605 3.621596 4.933990 40 H 5.163905 5.067193 3.424239 5.653241 6.474373 41 H 5.620688 5.709975 3.422457 5.386052 7.020788 42 H 4.985387 2.864713 3.750255 6.271217 5.563185 43 H 4.950675 5.415579 7.178693 5.814339 3.496194 44 H 6.468056 4.457378 4.879953 7.254391 7.021518 45 H 6.339456 6.911451 8.605120 6.862632 4.847039 46 H 4.575696 5.048236 6.140509 4.718264 3.721256 47 H 8.288944 8.730212 10.411786 8.629148 6.866649 48 H 7.048921 7.364398 8.505948 7.056851 6.141196 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627970 6.794394 0.000000 19 C 1.383786 2.782825 7.989665 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503143 4.153002 6.830227 4.224697 4.786039 22 C 6.652389 7.277874 1.367467 8.007330 8.547404 23 C 2.365087 2.384347 8.633153 1.386047 1.385025 24 C 7.896804 7.766723 1.475716 9.250557 9.139629 25 C 4.675794 4.180462 7.306992 5.288307 4.842660 26 C 9.120816 9.131343 2.510309 10.486277 10.498651 27 C 8.067682 7.524263 2.483250 9.374605 8.902692 28 C 10.308934 10.119093 3.780647 11.667217 11.499405 29 C 9.385747 8.689205 3.762905 10.674534 10.056098 30 C 10.429302 9.923376 4.269877 11.754476 11.300953 31 C 11.776658 11.142501 5.705297 13.086862 12.509677 32 H 2.753430 3.844335 4.310442 3.981218 4.814163 33 H 4.137566 4.473233 3.610000 5.461309 5.725483 34 H 2.924511 4.163904 4.685080 4.205066 5.162245 35 H 4.573142 3.832831 4.106376 5.595507 4.991233 36 H 3.389126 2.998912 5.355534 4.175093 3.850434 37 H 4.567124 4.625713 4.322650 5.534433 5.580574 38 H 3.998051 2.878854 4.908495 5.047156 4.192694 39 H 3.350037 1.083006 6.583922 3.865787 2.146102 40 H 2.151686 3.865191 8.644961 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403209 4.637588 7.079760 4.051956 5.151334 43 H 7.569222 8.314965 2.211930 8.913815 9.571537 44 H 5.560432 4.719844 8.034834 6.055942 5.273247 45 H 9.259950 9.533222 2.740589 10.625853 10.873238 46 H 7.289250 6.552382 2.671270 8.554100 7.922540 47 H 11.249157 11.154621 4.655520 12.615057 12.532638 48 H 9.710416 8.759417 4.630188 10.945422 10.094103 21 22 23 24 25 21 C 0.000000 22 C 6.879732 0.000000 23 C 4.794245 8.841033 0.000000 24 C 7.831707 2.538569 9.780703 0.000000 25 C 2.090242 7.712171 5.337711 8.008307 0.000000 26 C 8.956351 3.033328 11.088181 1.400292 9.210059 27 C 7.899132 3.763341 9.717084 1.400087 7.713774 28 C 9.984891 4.413439 12.185818 2.421515 10.026707 29 C 9.045102 4.946595 10.946909 2.421522 8.666628 30 C 10.026045 5.209404 12.123475 2.794359 9.781407 31 C 11.257035 6.620918 13.394928 4.229802 10.860566 32 H 4.832044 4.222211 4.842544 5.693605 5.970143 33 H 3.240701 3.837321 6.111860 4.603695 3.883704 34 H 2.645463 4.506845 5.150950 5.941808 4.135717 35 H 6.340947 4.877892 5.741582 4.913141 6.511709 36 H 6.021086 5.792351 4.342322 6.410438 6.494741 37 H 6.910489 4.659010 5.957928 5.393328 7.551696 38 H 3.707469 5.653468 5.091718 5.580987 3.188961 39 H 4.605817 7.257929 3.369882 7.385673 4.197489 40 H 4.711252 8.512585 2.161110 9.970314 6.014929 41 H 5.593912 9.417498 2.143793 9.809653 5.321455 42 H 1.080347 6.925093 4.875324 8.200789 3.149627 43 H 7.618109 1.079845 9.810928 2.943216 8.516106 44 H 3.134324 8.550963 5.900650 8.600375 1.080344 45 H 9.173196 2.746516 11.342644 2.161853 9.651682 46 H 7.210135 4.023733 8.801608 2.145956 6.906264 47 H 10.885145 5.077513 13.182006 3.404453 10.989016 48 H 9.312459 5.884864 11.087671 3.404658 8.695748 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805046 6.145930 8.074119 7.524358 8.389759 33 H 5.744756 4.810747 6.817081 6.048049 6.948049 34 H 7.008055 6.345548 8.214046 7.654746 8.499857 35 H 6.208012 4.753239 7.158072 5.933541 7.041433 36 H 7.668588 6.415670 8.736028 7.653702 8.731074 37 H 6.494401 5.650573 7.607809 6.897199 7.785071 38 H 6.940073 5.166861 7.779484 6.241415 7.477357 39 H 8.778623 6.965429 9.658681 8.037772 9.330824 40 H 11.148112 10.201866 12.377765 11.529014 12.553624 41 H 11.191357 9.445576 12.119485 10.520473 11.815845 42 H 9.257236 8.434553 10.368290 9.638449 10.542377 43 H 2.931361 4.299557 4.260163 5.300620 5.284877 44 H 9.805600 8.155503 10.514840 8.989027 10.142720 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261801 3.316117 0.000000 34 H 9.863816 2.595874 1.778730 0.000000 35 H 8.290701 3.058536 4.274449 4.726641 0.000000 36 H 10.018339 2.494292 4.741465 4.533664 1.776111 37 H 9.103954 2.475914 4.896142 4.856741 1.774527 38 H 8.643487 4.034869 2.566634 3.477954 3.475488 39 H 10.481061 4.297696 4.508460 4.620036 3.511452 40 H 13.912683 4.513626 6.141318 4.679870 6.473318 41 H 12.961094 5.788895 6.573282 6.162808 5.545004 42 H 11.821806 4.754462 3.634870 2.541874 6.739232 43 H 6.625176 5.158062 4.668439 5.281223 5.936031 44 H 11.126474 6.907397 4.773583 5.187333 7.119394 45 H 4.584070 6.830943 6.002439 7.062424 6.641860 46 H 4.598855 5.583468 4.264842 5.810408 3.948653 47 H 2.674810 8.949363 7.732887 9.072849 8.159131 48 H 2.675666 8.055522 6.498109 8.157983 6.177722 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975376 4.812364 0.000000 39 H 3.135377 4.678237 2.401712 0.000000 40 H 4.986860 6.192066 6.023754 4.948128 0.000000 41 H 4.510868 6.278317 4.741088 2.495395 4.297308 42 H 6.247457 7.042226 4.523969 5.261167 4.306508 43 H 6.831427 5.626116 6.641800 8.315983 9.351592 44 H 7.182072 8.308154 3.713291 4.573582 6.813188 45 H 7.950697 6.658864 7.493760 9.290992 11.200004 46 H 5.620686 5.092320 4.207807 5.937768 9.433592 47 H 9.705378 8.495283 8.826142 10.719877 13.288440 48 H 7.922175 7.343318 6.295844 8.002681 11.857136 41 42 43 44 45 41 H 0.000000 42 H 6.049572 0.000000 43 H 10.460688 7.595475 0.000000 44 H 5.553253 4.165320 9.357839 0.000000 45 H 11.635336 9.351984 2.297308 10.328824 0.000000 46 H 8.421678 7.814621 4.764759 7.318331 4.294074 47 H 13.172886 11.222038 4.718015 11.487165 2.455935 48 H 10.455776 9.999575 6.316584 8.894895 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833374 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6005571124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5584182251 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 0.000004 0.000001 Rot= 1.000000 0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 3450 3027. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000365 -0.000002799 -0.000001852 2 9 0.000000263 -0.000001877 -0.000000359 3 9 -0.000000169 0.000001558 0.000000184 4 8 -0.000000210 0.000001311 0.000000520 5 7 0.000000165 -0.000000817 0.000002545 6 7 0.000000040 -0.000000348 -0.000001270 7 7 -0.000000149 0.000000420 0.000003234 8 7 0.000000243 -0.000000728 0.000004470 9 7 -0.000000256 0.000001688 -0.000000158 10 6 0.000000030 0.000000122 0.000000056 11 6 0.000000049 -0.000000329 -0.000001504 12 6 0.000000210 -0.000001110 0.000001232 13 6 -0.000000041 0.000000551 0.000000062 14 6 -0.000000149 0.000000944 -0.000002550 15 6 0.000000151 -0.000001009 -0.000001512 16 6 0.000000046 -0.000000511 -0.000000096 17 6 -0.000000266 0.000001927 0.000000379 18 6 0.000000146 -0.000001183 -0.000001384 19 6 0.000000031 -0.000000186 -0.000000140 20 6 -0.000000344 0.000002262 0.000000407 21 6 0.000000203 -0.000001261 0.000003364 22 6 0.000000382 -0.000002663 -0.000001691 23 6 -0.000000223 0.000001212 0.000000100 24 6 0.000000074 -0.000000594 -0.000001133 25 6 -0.000000067 0.000000510 0.000004557 26 6 0.000000206 -0.000001413 -0.000001513 27 6 -0.000000127 0.000000808 -0.000000538 28 6 0.000000080 -0.000000770 -0.000001300 29 6 -0.000000140 0.000001354 -0.000000237 30 6 -0.000000043 0.000000605 -0.000000653 31 6 -0.000000247 0.000001160 -0.000000350 32 1 0.000000154 -0.000001159 -0.000001815 33 1 0.000000210 -0.000001201 0.000001324 34 1 0.000000292 -0.000002132 0.000000831 35 1 -0.000000277 0.000001781 -0.000002220 36 1 -0.000000236 0.000001410 -0.000002545 37 1 -0.000000113 0.000000577 -0.000003649 38 1 -0.000000231 0.000001484 0.000001523 39 1 -0.000000385 0.000002728 0.000000524 40 1 0.000000147 -0.000001036 -0.000000326 41 1 -0.000000477 0.000003391 0.000000604 42 1 0.000000365 -0.000002391 0.000002956 43 1 0.000000501 -0.000003522 -0.000001805 44 1 -0.000000138 0.000001283 0.000005300 45 1 0.000000325 -0.000002447 -0.000001952 46 1 -0.000000218 0.000001358 -0.000000287 47 1 0.000000184 -0.000001389 -0.000001503 48 1 -0.000000355 0.000002434 0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005300 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000031 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -2.82D-11 DEPred=-7.85D-11 R= 3.59D-01 Trust test= 3.59D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00202 0.00302 0.00409 0.00509 0.00639 Eigenvalues --- 0.00906 0.01051 0.01251 0.01508 0.01529 Eigenvalues --- 0.01770 0.01865 0.01965 0.02098 0.02104 Eigenvalues --- 0.02153 0.02165 0.02192 0.02198 0.02210 Eigenvalues --- 0.02218 0.02219 0.02225 0.02252 0.02266 Eigenvalues --- 0.02275 0.02284 0.02312 0.02326 0.02495 Eigenvalues --- 0.02523 0.02761 0.02910 0.03205 0.03930 Eigenvalues --- 0.04993 0.05236 0.05423 0.05618 0.05651 Eigenvalues --- 0.05711 0.05923 0.06197 0.06452 0.07039 Eigenvalues --- 0.07928 0.08484 0.08685 0.09375 0.12500 Eigenvalues --- 0.14457 0.15251 0.15411 0.15945 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16043 0.16131 0.16137 0.16371 0.17192 Eigenvalues --- 0.17706 0.19853 0.20536 0.21986 0.22129 Eigenvalues --- 0.22823 0.23151 0.23308 0.24079 0.24141 Eigenvalues --- 0.24370 0.24772 0.24873 0.25012 0.25139 Eigenvalues --- 0.25515 0.25978 0.26071 0.26609 0.27838 Eigenvalues --- 0.28946 0.29326 0.29821 0.31357 0.32304 Eigenvalues --- 0.32770 0.33048 0.33964 0.34517 0.34547 Eigenvalues --- 0.34622 0.34685 0.34867 0.35135 0.35416 Eigenvalues --- 0.35481 0.35489 0.35536 0.35648 0.35661 Eigenvalues --- 0.35732 0.35851 0.36018 0.36082 0.36272 Eigenvalues --- 0.36721 0.40409 0.42015 0.42239 0.42605 Eigenvalues --- 0.43345 0.43632 0.44681 0.45949 0.46422 Eigenvalues --- 0.46721 0.47238 0.47632 0.47870 0.47918 Eigenvalues --- 0.48256 0.48996 0.49899 0.50245 0.52274 Eigenvalues --- 0.52585 0.53625 0.55086 0.56349 0.61358 Eigenvalues --- 0.64404 0.66496 1.28255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.85418699D-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= 2.01834386D-03 Quartic linear search produced a step of -0.44873. Iteration 1 RMS(Cart)= 0.00002962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 -0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 -0.00000 0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 0.00000 -0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 -0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 0.00000 -0.00000 2.62783 R31 2.04658 0.00000 -0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 0.00000 -0.00000 0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 0.00000 0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 0.00000 0.00000 2.64578 R42 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 0.00000 -0.00000 2.61830 R44 2.04917 0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 -0.00000 0.00000 2.61912 R46 2.04757 0.00000 -0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 0.00000 -0.00000 -0.00000 1.87569 A3 2.09720 0.00000 -0.00000 0.00000 0.00000 2.09721 A4 1.91070 -0.00000 0.00000 -0.00000 0.00000 1.91070 A5 2.26821 -0.00000 0.00000 -0.00000 0.00000 2.26821 A6 1.95297 -0.00000 0.00000 -0.00000 0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 0.00000 0.00000 1.79173 A8 1.79082 0.00000 0.00000 -0.00000 0.00000 1.79082 A9 1.87538 -0.00000 -0.00000 0.00000 -0.00000 1.87538 A10 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 0.00000 -0.00000 0.00000 1.92490 A13 1.91008 0.00000 0.00000 -0.00000 0.00000 1.91008 A14 1.92177 -0.00000 -0.00000 0.00000 -0.00000 1.92177 A15 1.94445 0.00000 -0.00000 0.00000 -0.00000 1.94445 A16 1.95992 -0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85630 0.00000 0.00000 -0.00000 0.00000 1.85630 A18 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 -0.00000 -0.00000 0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 -0.00000 0.00000 -0.00000 1.87472 A21 1.93250 0.00000 0.00000 -0.00000 0.00000 1.93250 A22 1.89715 0.00000 -0.00000 0.00000 0.00000 1.89715 A23 1.87827 -0.00000 -0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 -0.00000 0.00000 0.00000 0.00000 1.89912 A25 1.94837 0.00000 -0.00000 -0.00000 -0.00000 1.94836 A26 1.90769 0.00000 0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 0.00000 -0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 -0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 0.00000 0.00000 -0.00000 0.00000 2.03128 A30 1.92431 -0.00000 -0.00000 0.00000 -0.00000 1.92431 A31 1.92868 0.00000 -0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 0.00000 0.00000 -0.00000 0.00000 1.91882 A33 1.90060 0.00000 -0.00000 0.00000 0.00000 1.90060 A34 1.89820 -0.00000 -0.00000 0.00000 0.00000 1.89820 A35 1.89261 -0.00000 -0.00000 0.00000 0.00000 1.89261 A36 1.98573 0.00000 -0.00000 0.00000 -0.00000 1.98573 A37 2.11377 -0.00000 -0.00000 0.00000 -0.00000 2.11377 A38 2.18366 0.00000 0.00000 -0.00000 0.00000 2.18366 A39 2.08228 0.00000 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1.92114 A58 2.11133 0.00000 -0.00000 -0.00000 -0.00000 2.11133 A59 2.25062 -0.00000 0.00000 0.00000 0.00000 2.25062 A60 2.06846 -0.00000 0.00000 -0.00000 0.00000 2.06846 A61 2.08445 0.00000 -0.00000 0.00000 -0.00000 2.08445 A62 2.13027 0.00000 0.00000 -0.00000 0.00000 2.13027 A63 2.12162 -0.00000 0.00000 0.00000 0.00000 2.12162 A64 2.08392 0.00000 0.00000 -0.00000 0.00000 2.08392 A65 2.07764 0.00000 -0.00000 -0.00000 -0.00000 2.07764 A66 2.00330 0.00000 0.00000 -0.00000 -0.00000 2.00330 A67 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A68 2.15632 -0.00000 -0.00000 0.00000 0.00000 2.15632 A69 2.10725 -0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10143 -0.00000 0.00000 0.00000 0.00000 2.10143 A71 2.07443 0.00000 -0.00000 -0.00000 -0.00000 2.07443 A72 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A73 2.07690 0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.09931 0.00000 -0.00000 0.00000 -0.00000 2.09931 A75 2.08884 0.00000 0.00000 -0.00000 0.00000 2.08884 A76 2.09973 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.297303D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708874 2.595362 2 9 0 -3.549901 -0.981918 1.771350 3 9 0 -6.992976 -0.952898 -1.393289 4 8 0 -0.814899 0.231216 -1.270355 5 7 0 -2.111742 2.017690 0.699452 6 7 0 1.553708 -1.055942 0.250849 7 7 0 -1.843999 2.724651 -0.422994 8 7 0 -3.651463 3.571113 0.627021 9 7 0 8.626138 1.001688 -1.667507 10 6 0 -1.512636 -0.224611 -0.138021 11 6 0 -0.879754 -1.584672 0.284819 12 6 0 -1.359995 0.815563 0.999506 13 6 0 -2.998402 -0.432619 -0.467550 14 6 0 -0.817415 -2.562676 -0.892889 15 6 0 0.487349 -1.413733 0.896253 16 6 0 -3.943223 -0.796339 0.490253 17 6 0 -3.470656 -0.255223 -1.767945 18 6 0 2.655986 -0.987359 1.076715 19 6 0 -5.286858 -0.977109 0.213066 20 6 0 -4.810290 -0.426529 -2.099271 21 6 0 -3.195498 2.528524 1.301688 22 6 0 2.413457 -1.305266 2.384415 23 6 0 -5.696581 -0.784505 -1.096956 24 6 0 3.950460 -0.574593 0.500782 25 6 0 -2.794213 3.643746 -0.420044 26 6 0 5.148896 -0.723881 1.209499 27 6 0 3.985182 -0.018276 -0.783567 28 6 0 6.353254 -0.318186 0.657537 29 6 0 5.184402 0.388894 -1.346608 30 6 0 6.374178 0.241638 -0.625185 31 6 0 7.619628 0.661788 -1.202098 32 1 0 -1.533288 -2.001983 1.055943 33 1 0 -0.304812 1.077912 1.097366 34 1 0 -1.724140 0.427676 1.949763 35 1 0 -0.155888 -2.177001 -1.669269 36 1 0 -1.812392 -2.713191 -1.318458 37 1 0 -0.436359 -3.529159 -0.554840 38 1 0 -1.006734 1.179353 -1.369343 39 1 0 -2.756420 0.018093 -2.534800 40 1 0 -5.984387 -1.256001 0.992363 41 1 0 -5.164704 -0.286421 -3.113108 42 1 0 -3.603718 2.118379 2.213985 43 1 0 3.097931 -1.312033 3.219589 44 1 0 -2.863440 4.390537 -1.197639 45 1 0 5.150314 -1.171775 2.197052 46 1 0 3.058078 0.092154 -1.333402 47 1 0 7.277057 -0.438424 1.211776 48 1 0 5.203481 0.821398 -2.340494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446694 0.000000 3 F 8.750552 4.676596 0.000000 4 O 4.602663 4.266603 6.291731 0.000000 5 N 5.071710 3.494984 6.085261 2.958620 0.000000 6 N 2.560235 5.325807 8.704000 3.095341 4.804579 7 N 5.961679 4.632915 6.401391 2.827417 1.353280 8 N 7.155682 4.695731 5.976123 4.775044 2.188404 9 N 9.349485 12.806886 15.743326 9.480745 11.042500 10 C 3.851522 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114927 6.370767 2.391699 3.829716 12 C 3.661855 2.936386 6.370510 2.406421 1.449229 13 C 5.012729 2.370349 4.133316 2.419268 2.855183 14 C 3.921937 4.130793 6.401511 2.819276 5.019022 15 C 1.745798 4.153510 7.836430 3.015941 4.309138 16 C 5.232018 1.352905 3.587929 3.733902 3.364053 17 C 6.248244 3.613997 3.610243 2.745408 3.619507 18 C 2.534930 6.244643 9.960149 4.363565 5.648351 19 C 6.539251 2.333515 2.343459 4.864052 4.391669 20 C 7.395923 4.108375 2.353634 4.133144 4.592300 21 C 5.938541 3.559408 5.814124 4.190499 1.340958 22 C 1.716103 6.003502 10.142790 5.112769 5.861618 23 C 7.494044 3.588090 1.340451 4.989246 4.891876 24 C 3.982463 7.618114 11.112578 5.147319 6.596187 25 C 7.097021 5.173977 6.301266 4.035601 2.088803 26 C 4.707763 8.720741 12.419824 6.529069 7.777739 27 C 4.968327 8.014591 11.034729 4.831148 6.596740 28 C 6.081624 9.987672 13.517788 7.443186 8.781470 29 C 6.286889 9.374904 12.251168 6.001857 7.750680 30 C 6.760766 10.282403 13.442385 7.217977 8.770397 31 C 8.192103 11.674825 14.702787 8.445785 10.007693 32 H 2.776648 2.370457 6.075155 3.303774 4.076697 33 H 3.337905 3.902275 7.420181 2.565772 2.075214 34 H 3.338719 2.313479 6.390823 3.351787 2.059529 35 H 4.386687 4.978494 6.951285 2.528426 5.199196 36 H 4.789373 3.945017 5.471991 3.109154 5.151971 37 H 3.829597 4.646907 7.094318 3.846515 5.928549 38 H 5.213266 4.582874 6.354696 0.972400 2.490736 39 H 6.454327 4.491388 4.493804 2.326746 3.856733 40 H 6.945963 2.570733 2.607769 5.835693 5.079393 41 H 8.348586 5.191265 2.597027 4.752314 5.400474 42 H 5.815979 3.132198 5.825139 4.845568 2.128366 43 H 2.453219 6.811757 11.101082 6.152353 6.676738 44 H 8.044308 6.176519 6.756008 4.636999 3.129602 45 H 4.442047 8.712692 12.664831 7.040956 8.071737 46 H 4.895424 7.379600 10.105414 3.875985 5.879389 47 H 6.783431 10.855023 14.514988 8.490533 9.718256 48 H 7.107699 9.837728 12.361184 6.141205 8.011545 6 7 8 9 10 6 N 0.000000 7 N 5.127510 0.000000 8 N 6.974593 2.255207 0.000000 9 N 7.611385 10.683687 12.751717 0.000000 10 C 3.200750 2.981469 4.423504 10.326561 0.000000 11 C 2.490471 4.472251 5.863582 10.043047 1.558557 12 C 3.542976 2.429482 3.603142 10.337816 1.548944 13 C 4.650412 3.361991 4.201719 11.773999 1.536020 14 C 3.033251 5.406524 6.925700 10.123507 2.553372 15 C 1.296796 4.929688 6.484670 8.868314 2.546307 16 C 5.508263 4.199778 4.379323 12.879350 2.574754 17 C 5.473657 3.651651 4.517676 12.162333 2.547829 18 C 1.379048 6.023122 7.795242 6.865113 4.408489 19 C 6.841124 5.095182 4.851000 14.178280 3.864488 20 C 6.813200 4.640983 4.975610 13.519017 3.842108 21 C 6.042153 2.199896 1.322903 12.284072 3.533346 22 C 2.313749 6.499824 7.978143 7.767722 4.790064 23 C 7.379495 5.254597 5.111362 14.444940 4.328791 24 C 2.457353 6.731576 8.659795 5.389629 5.511440 25 C 6.437513 1.321988 1.355174 11.788174 4.084870 26 C 3.735593 7.966053 9.809821 4.831766 6.814771 27 C 2.838808 6.452365 8.555222 4.833233 5.539432 28 C 4.872916 8.810298 10.734148 3.509116 7.906573 29 C 4.221535 7.463728 9.596574 3.510561 6.832817 30 C 5.068341 8.587472 10.637994 2.595271 7.915590 31 C 6.469701 9.717131 11.783350 1.159827 9.236677 32 H 3.327569 4.962344 5.977461 10.938608 2.141268 33 H 2.953645 2.718886 4.199685 9.349449 2.163697 34 H 3.978909 3.304609 3.917323 10.979179 2.197511 35 H 2.804701 5.331896 7.108643 9.339596 2.827952 36 H 4.066919 5.511169 6.830780 11.085353 2.770617 37 H 3.275104 6.411628 7.883373 10.192911 3.500308 38 H 3.765292 1.996130 4.086634 9.639123 1.934736 39 H 5.243148 3.552139 4.839645 11.457848 2.711172 40 H 7.577120 5.915373 5.373737 15.021301 4.726319 41 H 7.552842 5.227843 5.582027 13.926101 4.710898 42 H 6.366260 3.227668 2.152016 12.879532 3.923539 43 H 3.356132 7.347510 8.724726 7.732921 5.806321 44 H 7.160548 2.101074 2.149841 11.988139 4.924129 45 H 4.091051 8.424202 10.120833 5.633836 7.123524 46 H 2.468016 5.638195 7.807968 5.651740 4.735050 47 H 5.836217 9.791383 11.655508 3.490589 8.895301 48 H 4.853896 7.547592 9.735353 3.492849 7.145015 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526254 2.528752 0.000000 14 C 1.532115 3.909994 3.078110 0.000000 15 C 1.507329 2.897085 3.869497 2.494696 0.000000 16 C 3.169940 3.087173 1.393689 3.847559 4.491769 17 C 3.562872 3.641464 1.394819 3.623500 4.909777 18 C 3.672238 4.402793 5.887664 4.292490 2.217508 19 C 4.449365 4.387757 2.448824 4.869608 5.830853 20 C 4.740706 4.801015 2.438337 4.686313 6.165445 21 C 4.828569 2.528759 3.455056 6.032559 5.410095 22 C 3.915560 4.544759 6.179275 4.770780 2.436449 23 C 5.074583 5.075564 2.792874 5.197095 6.527619 24 C 4.939419 5.512004 7.017443 5.350460 3.585204 25 C 5.612338 3.474295 4.081752 6.530772 6.170849 26 C 6.159595 6.691760 8.323208 6.587721 4.722715 27 C 5.221364 5.696100 7.002999 5.436070 4.123582 28 C 7.352503 7.803623 9.419786 7.672030 5.972105 29 C 6.582591 6.965302 8.270786 6.703688 5.508375 30 C 7.535453 7.923790 9.398124 7.723656 6.301570 31 C 8.916108 9.246855 10.699525 9.037503 7.718825 32 H 1.093566 2.823434 2.632583 2.150534 2.110572 33 H 2.842559 1.091703 3.462094 4.180641 2.622262 34 H 2.744917 1.089058 2.864831 4.224337 3.064532 35 H 2.166401 4.186606 3.544980 1.090471 2.752859 36 H 2.171144 4.246143 2.707707 1.092585 3.447078 37 H 2.163945 4.705922 4.019981 1.092507 2.726524 38 H 3.223695 2.422516 2.716325 3.776986 3.753572 39 H 3.747130 3.882948 2.129605 3.621599 4.933994 40 H 5.163906 5.067192 3.424239 5.653245 6.474372 41 H 5.620690 5.709971 3.422457 5.386059 7.020791 42 H 4.985404 2.864714 3.750284 6.271239 5.563189 43 H 4.950675 5.415582 7.178693 5.814337 3.496193 44 H 6.468061 4.457380 4.879967 7.254396 7.021519 45 H 6.339466 6.911421 8.605116 6.862662 4.847046 46 H 4.575686 5.048282 6.140524 4.718221 3.721250 47 H 8.288950 8.730189 10.411783 8.629168 6.866652 48 H 7.048913 7.364431 8.505960 7.056819 6.141192 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627970 6.794399 0.000000 19 C 1.383786 2.782825 7.989665 0.000000 20 C 2.755757 1.390590 8.133061 2.424285 0.000000 21 C 3.503175 4.153023 6.830220 4.224730 4.786064 22 C 6.652386 7.277876 1.367467 8.007328 8.547406 23 C 2.365087 2.384347 8.633155 1.386047 1.385025 24 C 7.896804 7.766729 1.475716 9.250558 9.139635 25 C 4.675813 4.180475 7.306989 5.288328 4.842676 26 C 9.120812 9.131347 2.510310 10.486275 10.498656 27 C 8.067689 7.524272 2.483250 9.374612 8.902701 28 C 10.308931 10.119097 3.780647 11.667216 11.499410 29 C 9.385754 8.689214 3.762905 10.674541 10.056107 30 C 10.429304 9.923384 4.269878 11.754479 11.300961 31 C 11.776660 11.142509 5.705297 13.086865 12.509685 32 H 2.753428 3.844335 4.310442 3.981217 4.814163 33 H 4.137565 4.473235 3.609999 5.461308 5.725484 34 H 2.924502 4.163895 4.685086 4.205056 5.162235 35 H 4.573147 3.832839 4.106374 5.595514 4.991243 36 H 3.389130 2.998915 5.355534 4.175100 3.850440 37 H 4.567124 4.625716 4.322651 5.534436 5.580578 38 H 3.998053 2.878854 4.908498 5.047158 4.192695 39 H 3.350037 1.083006 6.583928 3.865787 2.146102 40 H 2.151686 3.865191 8.644959 1.082420 3.409506 41 H 3.838781 2.163384 8.899950 3.399324 1.083099 42 H 3.403249 4.637614 7.079752 4.051998 5.151364 43 H 7.569218 8.314967 2.211931 8.913811 9.571538 44 H 5.560450 4.719857 8.034831 6.055962 5.273262 45 H 9.259942 9.533226 2.740591 10.625848 10.873243 46 H 7.289263 6.552394 2.671271 8.554112 7.922550 47 H 11.249151 11.154624 4.655521 12.615053 12.532643 48 H 9.710427 8.759428 4.630189 10.945433 10.094113 21 22 23 24 25 21 C 0.000000 22 C 6.879726 0.000000 23 C 4.794275 8.841033 0.000000 24 C 7.831698 2.538570 9.780707 0.000000 25 C 2.090241 7.712168 5.337730 8.008303 0.000000 26 C 8.956314 3.033325 11.088183 1.400292 9.210025 27 C 7.899155 3.763346 9.717091 1.400087 7.713803 28 C 9.984856 4.413438 12.185820 2.421515 10.026676 29 C 9.045121 4.946600 10.946917 2.421522 8.666653 30 C 10.026036 5.209407 12.123481 2.794360 9.781402 31 C 11.257024 6.620921 13.394934 4.229803 10.860560 32 H 4.832062 4.222210 4.842544 5.693605 5.970153 33 H 3.240693 3.837319 6.111859 4.603696 3.883704 34 H 2.645460 4.506852 5.150939 5.941815 4.135717 35 H 6.340960 4.877891 5.741591 4.913138 6.511714 36 H 6.021107 5.792351 4.342329 6.410436 6.494750 37 H 6.910504 4.659010 5.957932 5.393327 7.551703 38 H 3.707473 5.653471 5.091719 5.580991 3.188963 39 H 4.605832 7.257933 3.369882 7.385680 4.197497 40 H 4.711286 8.512580 2.161110 9.970313 6.014950 41 H 5.593934 9.417501 2.143793 9.809661 5.321469 42 H 1.080347 6.925084 4.875361 8.200779 3.149627 43 H 7.618101 1.079845 9.810927 2.943219 8.516104 44 H 3.134324 8.550961 5.900669 8.600371 1.080344 45 H 9.173138 2.746508 11.342645 2.161854 9.651629 46 H 7.210188 4.023740 8.801619 2.145956 6.906326 47 H 10.885094 5.077509 13.182007 3.404454 10.988968 48 H 9.312497 5.884870 11.087681 3.404658 8.695797 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805050 6.145926 8.074122 7.524354 8.389759 33 H 5.744734 4.810778 6.817065 6.048076 6.948053 34 H 7.008045 6.345575 8.214039 7.654771 8.499866 35 H 6.208027 4.753212 7.158083 5.933517 7.041427 36 H 7.668602 6.415648 8.736039 7.653682 8.731070 37 H 6.494425 5.650543 7.607828 6.897173 7.785068 38 H 6.940066 5.166883 7.779478 6.241435 7.477362 39 H 8.778630 6.965439 9.658688 8.037783 9.330833 40 H 11.148107 10.201872 12.377761 11.529020 12.553626 41 H 11.191365 9.445585 12.119493 10.520483 11.815854 42 H 9.257197 8.434573 10.368253 9.638464 10.542365 43 H 2.931355 4.299567 4.260161 5.300629 5.284882 44 H 9.805566 8.155533 10.514808 8.989054 10.142714 45 H 1.084376 3.401791 2.132085 3.872258 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394177 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796443 0.000000 33 H 8.261806 3.316116 0.000000 34 H 9.863824 2.595877 1.778730 0.000000 35 H 8.290695 3.058536 4.274448 4.726642 0.000000 36 H 10.018334 2.494293 4.741463 4.533663 1.776111 37 H 9.103950 2.475912 4.896141 4.856744 1.774528 38 H 8.643493 4.034869 2.566640 3.477952 3.475486 39 H 10.481069 4.297696 4.508462 4.620029 3.511460 40 H 13.912685 4.513625 6.141315 4.679860 6.473324 41 H 12.961103 5.788896 6.573283 6.162798 5.545016 42 H 11.821793 4.754485 3.634858 2.541871 6.739250 43 H 6.625181 5.158060 4.668439 5.281232 5.936029 44 H 11.126468 6.907405 4.773585 5.187332 7.119398 45 H 4.584069 6.830952 6.002399 7.062401 6.641890 46 H 4.598855 5.583459 4.264901 5.810452 3.948601 47 H 2.674810 8.949368 7.732858 9.072833 8.159151 48 H 2.675666 8.055515 6.498151 8.158017 6.177684 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975371 4.812362 0.000000 39 H 3.135377 4.678240 2.401711 0.000000 40 H 4.986867 6.192068 6.023756 4.948128 0.000000 41 H 4.510873 6.278323 4.741088 2.495395 4.297308 42 H 6.247486 7.042248 4.523974 5.261186 4.306552 43 H 6.831426 5.626115 6.641805 8.315988 9.351586 44 H 7.182079 8.308159 3.713293 4.573590 6.813209 45 H 7.950726 6.658910 7.493745 9.290999 11.199997 46 H 5.620646 5.092264 4.207849 5.937780 9.433603 47 H 9.705397 8.495314 8.826130 10.719884 13.288434 48 H 7.922143 7.343276 6.295874 8.002692 11.857146 41 42 43 44 45 41 H 0.000000 42 H 6.049600 0.000000 43 H 10.460691 7.595464 0.000000 44 H 5.553267 4.165320 9.357839 0.000000 45 H 11.635344 9.351924 2.297287 10.328770 0.000000 46 H 8.421687 7.814670 4.764772 7.318395 4.294074 47 H 13.172894 11.221984 4.718008 11.487115 2.455934 48 H 10.455785 9.999609 6.316596 8.894947 4.956298 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479674 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833365 0.0627950 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.5994800528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5573412620 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 -0.000002 0.000000 Rot= 1.000000 -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3029 1921. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 814 242. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000435 -0.000002803 -0.000001895 2 9 0.000000293 -0.000001929 -0.000000380 3 9 -0.000000162 0.000001549 0.000000199 4 8 -0.000000028 0.000001426 0.000000669 5 7 0.000000502 -0.000000518 0.000002876 6 7 0.000000138 -0.000000320 -0.000001327 7 7 -0.000000062 0.000000537 0.000003327 8 7 0.000000177 -0.000000769 0.000004606 9 7 -0.000000247 0.000001689 -0.000000169 10 6 -0.000000077 0.000000041 -0.000000057 11 6 -0.000000021 -0.000000331 -0.000001499 12 6 -0.000000004 -0.000001257 0.000001187 13 6 -0.000000090 0.000000669 0.000000066 14 6 -0.000000167 0.000000963 -0.000002527 15 6 0.000000021 -0.000001151 -0.000001388 16 6 -0.000000073 -0.000000444 -0.000000191 17 6 -0.000000168 0.000001778 0.000000423 18 6 0.000000214 -0.000001311 -0.000001377 19 6 0.000000174 -0.000000223 -0.000000027 20 6 -0.000000378 0.000002294 0.000000417 21 6 -0.000000108 -0.000001448 0.000003174 22 6 0.000000287 -0.000002498 -0.000001708 23 6 -0.000000294 0.000001213 0.000000032 24 6 0.000000062 -0.000000532 -0.000001123 25 6 -0.000000011 0.000000406 0.000004338 26 6 0.000000180 -0.000001482 -0.000001536 27 6 -0.000000088 0.000000855 -0.000000495 28 6 0.000000127 -0.000000779 -0.000001257 29 6 -0.000000262 0.000001385 -0.000000305 30 6 -0.000000129 0.000000570 -0.000000616 31 6 -0.000000136 0.000001188 -0.000000380 32 1 0.000000160 -0.000001133 -0.000001818 33 1 0.000000183 -0.000001160 0.000001192 34 1 0.000000432 -0.000002121 0.000000870 35 1 -0.000000289 0.000001770 -0.000002224 36 1 -0.000000223 0.000001404 -0.000002544 37 1 -0.000000107 0.000000568 -0.000003641 38 1 -0.000000277 0.000001428 0.000001439 39 1 -0.000000421 0.000002741 0.000000545 40 1 0.000000110 -0.000001021 -0.000000339 41 1 -0.000000474 0.000003381 0.000000586 42 1 0.000000455 -0.000002360 0.000002980 43 1 0.000000481 -0.000003512 -0.000001797 44 1 -0.000000133 0.000001307 0.000005287 45 1 0.000000351 -0.000002486 -0.000001980 46 1 -0.000000198 0.000001394 -0.000000275 47 1 0.000000193 -0.000001430 -0.000001516 48 1 -0.000000348 0.000002461 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005287 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000042 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 2.96D-11 DEPred=-1.30D-11 R=-2.28D+00 Trust test=-2.28D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00202 0.00302 0.00409 0.00509 0.00639 Eigenvalues --- 0.00906 0.01051 0.01251 0.01508 0.01529 Eigenvalues --- 0.01770 0.01865 0.01965 0.02098 0.02104 Eigenvalues --- 0.02153 0.02165 0.02192 0.02198 0.02210 Eigenvalues --- 0.02218 0.02219 0.02225 0.02252 0.02266 Eigenvalues --- 0.02275 0.02284 0.02312 0.02326 0.02495 Eigenvalues --- 0.02523 0.02761 0.02910 0.03205 0.03930 Eigenvalues --- 0.04993 0.05236 0.05423 0.05618 0.05651 Eigenvalues --- 0.05711 0.05923 0.06197 0.06452 0.07039 Eigenvalues --- 0.07928 0.08484 0.08685 0.09375 0.12500 Eigenvalues --- 0.14457 0.15251 0.15411 0.15945 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16043 0.16131 0.16137 0.16371 0.17192 Eigenvalues --- 0.17706 0.19853 0.20536 0.21986 0.22129 Eigenvalues --- 0.22823 0.23151 0.23308 0.24079 0.24141 Eigenvalues --- 0.24370 0.24772 0.24873 0.25012 0.25139 Eigenvalues --- 0.25515 0.25978 0.26071 0.26609 0.27838 Eigenvalues --- 0.28946 0.29326 0.29821 0.31357 0.32304 Eigenvalues --- 0.32770 0.33048 0.33964 0.34517 0.34547 Eigenvalues --- 0.34622 0.34685 0.34867 0.35135 0.35416 Eigenvalues --- 0.35481 0.35489 0.35536 0.35648 0.35661 Eigenvalues --- 0.35732 0.35851 0.36018 0.36082 0.36272 Eigenvalues --- 0.36721 0.40409 0.42015 0.42239 0.42605 Eigenvalues --- 0.43345 0.43632 0.44681 0.45949 0.46422 Eigenvalues --- 0.46721 0.47238 0.47632 0.47870 0.47918 Eigenvalues --- 0.48256 0.48996 0.49899 0.50245 0.52274 Eigenvalues --- 0.52585 0.53625 0.55086 0.56349 0.61358 Eigenvalues --- 0.64404 0.66496 1.28255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-6.47813437D-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= 2.01834385D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 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1.87569 A3 2.09721 0.00000 0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 -0.00000 0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 -0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 0.00000 0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 -0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A15 1.94445 -0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 0.00000 0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 0.00000 -0.00000 -0.00000 1.87471 A21 1.93250 0.00000 0.00000 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-0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000377 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-5.208190D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758885 -1.708872 2.595369 2 9 0 -3.549895 -0.981880 1.771363 3 9 0 -6.992979 -0.952896 -1.393267 4 8 0 -0.814895 0.231194 -1.270366 5 7 0 -2.111727 2.017694 0.699428 6 7 0 1.553706 -1.055946 0.250854 7 7 0 -1.843990 2.724643 -0.423028 8 7 0 -3.651464 3.571101 0.626974 9 7 0 8.626130 1.001722 -1.667486 10 6 0 -1.512632 -0.224617 -0.138025 11 6 0 -0.879756 -1.584677 0.284829 12 6 0 -1.359980 0.815570 0.999489 13 6 0 -2.998400 -0.432620 -0.467547 14 6 0 -0.817423 -2.562693 -0.892869 15 6 0 0.487348 -1.413737 0.896260 16 6 0 -3.943221 -0.796321 0.490265 17 6 0 -3.470656 -0.255245 -1.767944 18 6 0 2.655984 -0.987362 1.076718 19 6 0 -5.286856 -0.977089 0.213084 20 6 0 -4.810292 -0.426550 -2.099263 21 6 0 -3.195491 2.528524 1.301654 22 6 0 2.413458 -1.305263 2.384420 23 6 0 -5.696582 -0.784505 -1.096940 24 6 0 3.950457 -0.574591 0.500786 25 6 0 -2.794213 3.643728 -0.420091 26 6 0 5.148906 -0.723979 1.209461 27 6 0 3.985164 -0.018169 -0.783517 28 6 0 6.353262 -0.318275 0.657502 29 6 0 5.184382 0.389011 -1.346555 30 6 0 6.374172 0.241657 -0.625173 31 6 0 7.619621 0.661815 -1.202081 32 1 0 -1.533292 -2.001976 1.055958 33 1 0 -0.304795 1.077918 1.097334 34 1 0 -1.724115 0.427694 1.949755 35 1 0 -0.155897 -2.177029 -1.669254 36 1 0 -1.812401 -2.713210 -1.318434 37 1 0 -0.436369 -3.529175 -0.554810 38 1 0 -1.006730 1.179329 -1.369367 39 1 0 -2.756421 0.018054 -2.534806 40 1 0 -5.984385 -1.255964 0.992387 41 1 0 -5.164707 -0.286456 -3.113102 42 1 0 -3.603707 2.118388 2.213957 43 1 0 3.097933 -1.312020 3.219592 44 1 0 -2.863446 4.390510 -1.197695 45 1 0 5.150332 -1.171962 2.196974 46 1 0 3.058049 0.092335 -1.333320 47 1 0 7.277076 -0.438591 1.211707 48 1 0 5.203451 0.821598 -2.340404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446694 0.000000 3 F 8.750549 4.676596 0.000000 4 O 4.602667 4.266602 6.291732 0.000000 5 N 5.071716 3.494971 6.085261 2.958622 0.000000 6 N 2.560235 5.325803 8.703997 3.095337 4.804569 7 N 5.961689 4.632902 6.401386 2.827421 1.353280 8 N 7.155688 4.695698 5.976089 4.775040 2.188404 9 N 9.349482 12.806871 15.743325 9.480737 11.042466 10 C 3.851525 2.893035 5.669235 1.405986 2.467428 11 C 2.835342 3.114930 6.370765 2.391699 3.829716 12 C 3.661861 2.936383 6.370513 2.406420 1.449229 13 C 5.012730 2.370349 4.133316 2.419269 2.855182 14 C 3.921934 4.130800 6.401510 2.819276 5.019022 15 C 1.745797 4.153509 7.836428 3.015942 4.309137 16 C 5.232018 1.352905 3.587928 3.733903 3.364045 17 C 6.248244 3.613997 3.610243 2.745410 3.619512 18 C 2.534929 6.244637 9.960145 4.363563 5.648343 19 C 6.539249 2.333515 2.343459 4.864053 4.391663 20 C 7.395922 4.108375 2.353634 4.133146 4.592304 21 C 5.938545 3.559377 5.814103 4.190495 1.340958 22 C 1.716104 6.003498 10.142787 5.112771 5.861616 23 C 7.494042 3.588090 1.340451 4.989248 4.891876 24 C 3.982462 7.618105 11.112575 5.147314 6.596171 25 C 7.097030 5.173952 6.301243 4.035599 2.088803 26 C 4.707764 8.720744 12.419821 6.529074 7.777769 27 C 4.968322 8.014566 11.034724 4.831125 6.596661 28 C 6.081624 9.987671 13.517786 7.443189 8.781489 29 C 6.286884 9.374879 12.251164 6.001836 7.750604 30 C 6.760762 10.282390 13.442382 7.217968 8.770368 31 C 8.192099 11.674810 14.702786 8.445777 10.007661 32 H 2.776647 2.370462 6.075150 3.303774 4.076696 33 H 3.337922 3.902276 7.420182 2.565765 2.075213 34 H 3.338715 2.313482 6.390834 3.351786 2.059529 35 H 4.386686 4.978499 6.951285 2.528424 5.199195 36 H 4.789370 3.945027 5.471991 3.109155 5.151973 37 H 3.829591 4.646917 7.094318 3.846514 5.928549 38 H 5.213275 4.582870 6.354693 0.972400 2.490740 39 H 6.454328 4.491387 4.493804 2.326749 3.856742 40 H 6.945961 2.570733 2.607769 5.835694 5.079385 41 H 8.348584 5.191265 2.597027 4.752316 5.400480 42 H 5.815978 3.132163 5.825119 4.845563 2.128366 43 H 2.453221 6.811753 11.101078 6.152354 6.676734 44 H 8.044319 6.176495 6.755981 4.636998 3.129602 45 H 4.442049 8.712705 12.664826 7.040967 8.071806 46 H 4.895417 7.379561 10.105407 3.875944 5.879256 47 H 6.783432 10.855030 14.514987 8.490541 9.718302 48 H 7.107693 9.837694 12.361181 6.141176 8.011432 6 7 8 9 10 6 N 0.000000 7 N 5.127505 0.000000 8 N 6.974584 2.255207 0.000000 9 N 7.611387 10.683658 12.751689 0.000000 10 C 3.200744 2.981469 4.423494 10.326551 0.000000 11 C 2.490471 4.472253 5.863572 10.043050 1.558557 12 C 3.542963 2.429482 3.603141 10.337785 1.548945 13 C 4.650409 3.361987 4.201697 11.773992 1.536020 14 C 3.033256 5.406525 6.925687 10.123526 2.553372 15 C 1.296797 4.929691 6.484666 8.868315 2.546306 16 C 5.508260 4.199769 4.379290 12.879341 2.574753 17 C 5.473654 3.651654 4.517659 12.162331 2.547829 18 C 1.379047 6.023120 7.795239 6.865111 4.408485 19 C 6.841121 5.095173 4.850963 14.178273 3.864487 20 C 6.813197 4.640984 4.975587 13.519017 3.842108 21 C 6.042142 2.199896 1.322903 12.284040 3.533338 22 C 2.313750 6.499829 7.978147 7.767717 4.790064 23 C 7.379493 5.254593 5.111330 14.444938 4.328791 24 C 2.457353 6.731566 8.659785 5.389628 5.511433 25 C 6.437508 1.321988 1.355175 11.788148 4.084863 26 C 3.735584 7.966091 9.809868 4.831766 6.814776 27 C 2.838819 6.452287 8.555140 4.833234 5.539408 28 C 4.872911 8.810325 10.734184 3.509116 7.906575 29 C 4.221543 7.463651 9.596493 3.510561 6.832795 30 C 5.068342 8.587448 10.637972 2.595271 7.915580 31 C 6.469703 9.717104 11.783325 1.159827 9.236667 32 H 3.327569 4.962344 5.977447 10.938610 2.141268 33 H 2.953631 2.718883 4.199689 9.349410 2.163696 34 H 3.978890 3.304609 3.917325 10.979140 2.197512 35 H 2.804707 5.331898 7.108633 9.339618 2.827951 36 H 4.066923 5.511170 6.830764 11.085373 2.770618 37 H 3.275111 6.411630 7.883360 10.192937 3.500308 38 H 3.765290 1.996135 4.086633 9.639109 1.934736 39 H 5.243145 3.552148 4.839638 11.457849 2.711173 40 H 7.577117 5.915362 5.373696 15.021293 4.726319 41 H 7.552840 5.227847 5.582009 13.926105 4.710898 42 H 6.366246 3.227668 2.152016 12.879498 3.923530 43 H 3.356132 7.347512 8.724729 7.732910 5.806320 44 H 7.160545 2.101074 2.149842 11.988117 4.924123 45 H 4.091034 8.424279 10.120927 5.633838 7.123536 46 H 2.468037 5.638055 7.807825 5.651741 4.735009 47 H 5.836209 9.791438 11.655579 3.490588 8.895309 48 H 4.853908 7.547472 9.735225 3.492850 7.144984 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909993 3.078111 0.000000 15 C 1.507329 2.897082 3.869496 2.494697 0.000000 16 C 3.169941 3.087172 1.393689 3.847563 4.491768 17 C 3.562868 3.641468 1.394819 3.623496 4.909775 18 C 3.672238 4.402782 5.887661 4.292493 2.217508 19 C 4.449365 4.387758 2.448824 4.869611 5.830852 20 C 4.740703 4.801019 2.438337 4.686310 6.165443 21 C 4.828559 2.528758 3.455039 6.032548 5.410090 22 C 3.915560 4.544755 6.179274 4.770780 2.436449 23 C 5.074582 5.075567 2.792875 5.197095 6.527617 24 C 4.939419 5.511986 7.017437 5.350467 3.585204 25 C 5.612333 3.474294 4.081735 6.530765 6.170850 26 C 6.159586 6.691778 8.323210 6.587696 4.722709 27 C 5.221375 5.696033 7.002983 5.436120 4.123588 28 C 7.352497 7.803631 9.419787 7.672013 5.972101 29 C 6.582600 6.965238 8.270771 6.703734 5.508380 30 C 7.535454 7.923762 9.398117 7.723670 6.301570 31 C 8.916111 9.246826 10.699518 9.037521 7.718826 32 H 1.093566 2.823436 2.632582 2.150534 2.110572 33 H 2.842562 1.091703 3.462093 4.180640 2.622264 34 H 2.744915 1.089057 2.864838 4.224337 3.064521 35 H 2.166401 4.186604 3.544980 1.090471 2.752861 36 H 2.171144 4.246144 2.707710 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223696 2.422517 2.716322 3.776986 3.753576 39 H 3.747127 3.882952 2.129605 3.621592 4.933992 40 H 5.163907 5.067192 3.424239 5.653250 6.474370 41 H 5.620687 5.709975 3.422457 5.386053 7.020789 42 H 4.985392 2.864713 3.750268 6.271226 5.563180 43 H 4.950675 5.415578 7.178692 5.814339 3.496194 44 H 6.468056 4.457379 4.879950 7.254389 7.021521 45 H 6.339447 6.911469 8.605122 6.862606 4.847033 46 H 4.575706 5.048173 6.140498 4.718311 3.721261 47 H 8.288940 8.730217 10.411788 8.629135 6.866645 48 H 7.048929 7.364342 8.505939 7.056890 6.141200 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627965 6.794396 0.000000 19 C 1.383786 2.782825 7.989661 0.000000 20 C 2.755757 1.390590 8.133058 2.424285 0.000000 21 C 3.503148 4.153013 6.830213 4.224703 4.786051 22 C 6.652384 7.277875 1.367467 8.007324 8.547404 23 C 2.365087 2.384347 8.633152 1.386047 1.385025 24 C 7.896798 7.766726 1.475716 9.250553 9.139633 25 C 4.675789 4.180463 7.306989 5.288301 4.842660 26 C 9.120813 9.131347 2.510309 10.486275 10.498654 27 C 8.067671 7.524265 2.483249 9.374599 8.902697 28 C 10.308931 10.119097 3.780646 11.667215 11.499409 29 C 9.385737 8.689208 3.762904 10.674528 10.056104 30 C 10.429295 9.923381 4.269876 11.754472 11.300959 31 C 11.776651 11.142507 5.705296 13.086858 12.509685 32 H 2.753429 3.844330 4.310441 3.981216 4.814158 33 H 4.137565 4.473234 3.609989 5.461308 5.725484 34 H 2.924510 4.163904 4.685066 4.205065 5.162245 35 H 4.573150 3.832836 4.106378 5.595516 4.991240 36 H 3.389137 2.998911 5.355537 4.175105 3.850436 37 H 4.567130 4.625712 4.322655 5.534440 5.580575 38 H 3.998049 2.878853 4.908498 5.047154 4.192693 39 H 3.350037 1.083006 6.583927 3.865787 2.146102 40 H 2.151686 3.865191 8.644955 1.082420 3.409506 41 H 3.838781 2.163384 8.899948 3.399324 1.083099 42 H 3.403221 4.637604 7.079741 4.051970 5.151352 43 H 7.569215 8.314966 2.211930 8.913808 9.571536 44 H 5.560425 4.719843 8.034834 6.055933 5.273244 45 H 9.259949 9.533225 2.740588 10.625850 10.873239 46 H 7.289235 6.552381 2.671270 8.554091 7.922544 47 H 11.249156 11.154626 4.655520 12.615056 12.532643 48 H 9.710404 8.759420 4.630188 10.945415 10.094110 21 22 23 24 25 21 C 0.000000 22 C 6.879725 0.000000 23 C 4.794254 8.841030 0.000000 24 C 7.831684 2.538568 9.780703 0.000000 25 C 2.090242 7.712175 5.337707 8.008296 0.000000 26 C 8.956351 3.033331 11.088181 1.400292 9.210073 27 C 7.899075 3.763336 9.717084 1.400087 7.713723 28 C 9.984882 4.413440 12.185819 2.421514 10.026713 29 C 9.045043 4.946591 10.946910 2.421522 8.666574 30 C 10.026010 5.209402 12.123477 2.794359 9.781382 31 C 11.256995 6.620916 13.394931 4.229802 10.860537 32 H 4.832050 4.222209 4.842540 5.693605 5.970144 33 H 3.240698 3.837322 6.111860 4.603675 3.883705 34 H 2.645462 4.506837 5.150949 5.941788 4.135717 35 H 6.340951 4.877892 5.741591 4.913148 6.511708 36 H 6.021095 5.792351 4.342330 6.410443 6.494740 37 H 6.910494 4.659010 5.957933 5.393337 7.551696 38 H 3.707473 5.653477 5.091716 5.580987 3.188963 39 H 4.605829 7.257934 3.369882 7.385679 4.197494 40 H 4.711256 8.512576 2.161110 9.970307 6.014922 41 H 5.593925 9.417500 2.143793 9.809659 5.321457 42 H 1.080347 6.925079 4.875341 8.200761 3.149627 43 H 7.618100 1.079845 9.810924 2.943214 8.516110 44 H 3.134324 8.550970 5.900643 8.600368 1.080344 45 H 9.173219 2.746522 11.342643 2.161853 9.651720 46 H 7.210053 4.023726 8.801608 2.145956 6.906183 47 H 10.885151 5.077515 13.182008 3.404453 10.989038 48 H 9.312379 5.884859 11.087673 3.404658 8.695668 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805042 6.145934 8.074116 7.524362 8.389760 33 H 5.744759 4.810692 6.817076 6.047996 6.948019 34 H 7.008052 6.345505 8.214037 7.654703 8.499830 35 H 6.208002 4.753272 7.158066 5.933572 7.041445 36 H 7.668578 6.415695 8.736023 7.653728 8.731084 37 H 6.494388 5.650613 7.607803 6.897238 7.785088 38 H 6.940086 5.166840 7.779493 6.241394 7.477351 39 H 8.778629 6.965435 9.658689 8.037780 9.330832 40 H 11.148107 10.201857 12.377760 11.529005 12.553618 41 H 11.191362 9.445586 12.119492 10.520485 11.815855 42 H 9.257230 8.434494 10.368275 9.638387 10.542336 43 H 2.931366 4.299548 4.260164 5.300611 5.284872 44 H 9.805620 8.155455 10.514852 8.988976 10.142699 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261769 3.316122 0.000000 34 H 9.863786 2.595879 1.778730 0.000000 35 H 8.290716 3.058536 4.274444 4.726639 0.000000 36 H 10.018352 2.494292 4.741463 4.533667 1.776111 37 H 9.103974 2.475913 4.896141 4.856742 1.774527 38 H 8.643480 4.034869 2.566635 3.477954 3.475484 39 H 10.481070 4.297691 4.508461 4.620037 3.511453 40 H 13.912676 4.513625 6.141317 4.679868 6.473328 41 H 12.961106 5.788890 6.573282 6.162808 5.545011 42 H 11.821761 4.754470 3.634865 2.541873 6.739239 43 H 6.625170 5.158061 4.668441 5.281215 5.936031 44 H 11.126449 6.907397 4.773585 5.187333 7.119393 45 H 4.584070 6.830934 6.002464 7.062438 6.641833 46 H 4.598855 5.583475 4.264760 5.810348 3.948710 47 H 2.674809 8.949358 7.732894 9.072850 8.159117 48 H 2.675666 8.055528 6.498039 8.157928 6.177767 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975369 4.812361 0.000000 39 H 3.135369 4.678232 2.401712 0.000000 40 H 4.986874 6.192075 6.023752 4.948128 0.000000 41 H 4.510867 6.278317 4.741087 2.495395 4.297308 42 H 6.247472 7.042234 4.523973 5.261182 4.306520 43 H 6.831427 5.626116 6.641809 8.315988 9.351582 44 H 7.182069 8.308153 3.713293 4.573586 6.813178 45 H 7.950672 6.658828 7.493782 9.290997 11.200001 46 H 5.620729 5.092383 4.207765 5.937773 9.433581 47 H 9.705365 8.495265 8.826158 10.719885 13.288437 48 H 7.922214 7.343374 6.295811 8.002689 11.857126 41 42 43 44 45 41 H 0.000000 42 H 6.049591 0.000000 43 H 10.460689 7.595458 0.000000 44 H 5.553251 4.165320 9.357848 0.000000 45 H 11.635337 9.352000 2.297326 10.328867 0.000000 46 H 8.421688 7.814542 4.764747 7.318251 4.294074 47 H 13.172892 11.222036 4.718020 11.487193 2.455937 48 H 10.455790 9.999495 6.316572 8.894815 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833375 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6010193586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5588804705 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 0.000003 0.000001 Rot= 1.000000 0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 3419 3123. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 3352 2937. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000422 -0.000002887 -0.000001803 2 9 0.000000267 -0.000001859 -0.000000411 3 9 -0.000000153 0.000001554 0.000000174 4 8 -0.000000284 0.000001279 0.000000420 5 7 0.000000165 -0.000000889 0.000002573 6 7 0.000000027 -0.000000389 -0.000001361 7 7 -0.000000096 0.000000344 0.000003288 8 7 -0.000000075 -0.000000722 0.000004382 9 7 -0.000000124 0.000001696 -0.000000213 10 6 0.000000066 0.000000265 0.000000098 11 6 0.000000053 -0.000000413 -0.000001460 12 6 0.000000167 -0.000001059 0.000001232 13 6 -0.000000007 0.000000514 0.000000124 14 6 -0.000000139 0.000000903 -0.000002557 15 6 0.000000085 -0.000000856 -0.000001553 16 6 0.000000058 -0.000000560 -0.000000113 17 6 -0.000000364 0.000001918 0.000000288 18 6 0.000000223 -0.000001169 -0.000001304 19 6 0.000000060 -0.000000175 -0.000000097 20 6 -0.000000253 0.000002278 0.000000382 21 6 0.000000332 -0.000001206 0.000003374 22 6 0.000000375 -0.000002647 -0.000001720 23 6 -0.000000260 0.000001223 0.000000111 24 6 0.000000020 -0.000000616 -0.000001118 25 6 0.000000088 0.000000568 0.000004673 26 6 0.000000185 -0.000001433 -0.000001451 27 6 -0.000000120 0.000000807 -0.000000571 28 6 0.000000136 -0.000000806 -0.000001200 29 6 -0.000000157 0.000001375 -0.000000303 30 6 0.000000027 0.000000617 -0.000000730 31 6 -0.000000469 0.000001157 -0.000000259 32 1 0.000000111 -0.000001111 -0.000001830 33 1 0.000000205 -0.000001228 0.000001315 34 1 0.000000311 -0.000002105 0.000000831 35 1 -0.000000271 0.000001787 -0.000002239 36 1 -0.000000221 0.000001416 -0.000002538 37 1 -0.000000131 0.000000588 -0.000003630 38 1 -0.000000270 0.000001444 0.000001547 39 1 -0.000000328 0.000002753 0.000000547 40 1 0.000000144 -0.000001034 -0.000000317 41 1 -0.000000487 0.000003377 0.000000596 42 1 0.000000379 -0.000002406 0.000002941 43 1 0.000000498 -0.000003551 -0.000001801 44 1 -0.000000135 0.000001273 0.000005279 45 1 0.000000327 -0.000002401 -0.000001973 46 1 -0.000000197 0.000001356 -0.000000289 47 1 0.000000170 -0.000001382 -0.000001495 48 1 -0.000000362 0.000002411 0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005279 RMS 0.000001451 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 0.000000043 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -3.82D-11 DEPred=-5.21D-11 R= 7.33D-01 Trust test= 7.33D-01 RLast= 2.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00202 0.00302 0.00409 0.00509 0.00639 Eigenvalues --- 0.00906 0.01051 0.01251 0.01508 0.01529 Eigenvalues --- 0.01770 0.01865 0.01965 0.02098 0.02104 Eigenvalues --- 0.02153 0.02165 0.02192 0.02198 0.02210 Eigenvalues --- 0.02218 0.02219 0.02225 0.02252 0.02266 Eigenvalues --- 0.02275 0.02284 0.02312 0.02326 0.02495 Eigenvalues --- 0.02523 0.02761 0.02910 0.03205 0.03930 Eigenvalues --- 0.04993 0.05236 0.05423 0.05618 0.05651 Eigenvalues --- 0.05711 0.05923 0.06197 0.06452 0.07039 Eigenvalues --- 0.07928 0.08484 0.08685 0.09375 0.12500 Eigenvalues --- 0.14457 0.15251 0.15411 0.15945 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16043 0.16131 0.16137 0.16371 0.17192 Eigenvalues --- 0.17706 0.19853 0.20536 0.21986 0.22129 Eigenvalues --- 0.22823 0.23151 0.23308 0.24079 0.24141 Eigenvalues --- 0.24370 0.24772 0.24873 0.25012 0.25139 Eigenvalues --- 0.25515 0.25978 0.26071 0.26609 0.27838 Eigenvalues --- 0.28946 0.29326 0.29821 0.31357 0.32304 Eigenvalues --- 0.32770 0.33048 0.33964 0.34517 0.34547 Eigenvalues --- 0.34622 0.34685 0.34867 0.35135 0.35416 Eigenvalues --- 0.35481 0.35489 0.35536 0.35648 0.35661 Eigenvalues --- 0.35732 0.35851 0.36018 0.36082 0.36272 Eigenvalues --- 0.36721 0.40409 0.42015 0.42239 0.42605 Eigenvalues --- 0.43345 0.43632 0.44681 0.45949 0.46422 Eigenvalues --- 0.46721 0.47238 0.47632 0.47870 0.47918 Eigenvalues --- 0.48256 0.48996 0.49899 0.50245 0.52274 Eigenvalues --- 0.52585 0.53625 0.55086 0.56349 0.61358 Eigenvalues --- 0.64404 0.66496 1.28255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-3.38239641D-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: 0.63029 0.36971 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 -0.00000 0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 -0.00000 0.00000 2.49819 R13 2.49992 0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 0.00000 -0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 -0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 -0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 -0.00000 0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 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0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D80 -3.13697 0.00000 -0.00000 0.00000 0.00000 -3.13697 D81 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D82 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D83 3.13441 0.00000 0.00000 0.00000 0.00000 3.13442 D84 -0.00711 0.00000 -0.00000 0.00000 0.00000 -0.00711 D85 0.00341 -0.00000 -0.00000 -0.00000 -0.00000 0.00341 D86 -3.12310 -0.00000 -0.00000 -0.00000 -0.00000 -3.12311 D87 3.13051 -0.00000 0.00000 -0.00000 0.00000 3.13051 D88 0.00399 -0.00000 -0.00000 -0.00000 -0.00000 0.00399 D89 -2.92813 -0.00000 -0.00003 -0.00000 -0.00004 -2.92816 D90 0.21516 -0.00000 -0.00003 -0.00000 -0.00004 0.21513 D91 0.22848 -0.00000 -0.00004 -0.00000 -0.00004 0.22844 D92 -2.91141 -0.00000 -0.00004 -0.00000 -0.00004 -2.91145 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 D95 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D96 3.14063 -0.00000 0.00000 -0.00000 0.00000 3.14063 D97 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D98 -0.00241 -0.00000 -0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00193 0.00000 0.00000 -0.00000 0.00000 -0.00193 D100 3.13912 0.00000 0.00000 -0.00000 -0.00000 3.13912 D101 -3.13027 0.00000 -0.00000 0.00000 -0.00000 -3.13027 D102 0.02490 -0.00000 -0.00000 -0.00000 -0.00000 0.02489 D103 0.00963 0.00000 -0.00000 0.00000 -0.00000 0.00963 D104 -3.11839 -0.00000 -0.00000 -0.00000 -0.00000 -3.11839 D105 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D106 -0.00718 -0.00000 0.00000 -0.00000 0.00000 -0.00718 D107 -0.00762 0.00000 0.00000 0.00000 0.00000 -0.00762 D108 3.13607 -0.00000 0.00000 -0.00000 0.00000 3.13607 D109 -0.00514 -0.00000 0.00000 -0.00000 0.00000 -0.00514 D110 -3.13997 -0.00000 -0.00000 -0.00000 -0.00000 -3.13997 D111 3.12308 0.00000 0.00000 0.00000 0.00000 3.12309 D112 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D113 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D114 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D115 3.14063 -0.00000 -0.00000 0.00000 -0.00000 3.14063 D116 0.00088 0.00000 -0.00000 0.00000 -0.00000 0.00088 D117 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 -0.00000 0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 -0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 0.00000 -0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.503437D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708872 2.595365 2 9 0 -3.549899 -0.981874 1.771361 3 9 0 -6.992975 -0.952894 -1.393277 4 8 0 -0.814895 0.231204 -1.270363 5 7 0 -2.111731 2.017693 0.699441 6 7 0 1.553707 -1.055946 0.250851 7 7 0 -1.844000 2.724648 -0.423012 8 7 0 -3.651473 3.571096 0.626999 9 7 0 8.626134 1.001708 -1.667492 10 6 0 -1.512632 -0.224612 -0.138025 11 6 0 -0.879755 -1.584674 0.284823 12 6 0 -1.359980 0.815569 0.999495 13 6 0 -2.998399 -0.432616 -0.467549 14 6 0 -0.817420 -2.562686 -0.892879 15 6 0 0.487349 -1.413736 0.896256 16 6 0 -3.943222 -0.796316 0.490261 17 6 0 -3.470653 -0.255242 -1.767947 18 6 0 2.655985 -0.987362 1.076716 19 6 0 -5.286857 -0.977085 0.213078 20 6 0 -4.810287 -0.426548 -2.099269 21 6 0 -3.195495 2.528517 1.301673 22 6 0 2.413457 -1.305265 2.384418 23 6 0 -5.696580 -0.784502 -1.096948 24 6 0 3.950458 -0.574593 0.500784 25 6 0 -2.794225 3.643731 -0.420067 26 6 0 5.148902 -0.723942 1.209476 27 6 0 3.985172 -0.018212 -0.783537 28 6 0 6.353259 -0.318241 0.657516 29 6 0 5.184391 0.388964 -1.346576 30 6 0 6.374175 0.241649 -0.625177 31 6 0 7.619624 0.661804 -1.202086 32 1 0 -1.533291 -2.001977 1.055950 33 1 0 -0.304796 1.077920 1.097339 34 1 0 -1.724112 0.427688 1.949759 35 1 0 -0.155894 -2.177018 -1.669262 36 1 0 -1.812398 -2.713202 -1.318445 37 1 0 -0.436366 -3.529168 -0.554823 38 1 0 -1.006736 1.179338 -1.369363 39 1 0 -2.756416 0.018057 -2.534807 40 1 0 -5.984388 -1.255959 0.992380 41 1 0 -5.164701 -0.286456 -3.113109 42 1 0 -3.603708 2.118375 2.213975 43 1 0 3.097931 -1.312025 3.219591 44 1 0 -2.863462 4.390516 -1.197667 45 1 0 5.150324 -1.171890 2.197005 46 1 0 3.058061 0.092262 -1.333353 47 1 0 7.277068 -0.438525 1.211735 48 1 0 5.203463 0.821518 -2.340439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446698 0.000000 3 F 8.750548 4.676596 0.000000 4 O 4.602666 4.266602 6.291730 0.000000 5 N 5.071710 3.494959 6.085261 2.958624 0.000000 6 N 2.560235 5.325808 8.703997 3.095339 4.804574 7 N 5.961686 4.632890 6.401381 2.827423 1.353280 8 N 7.155681 4.695681 5.976089 4.775043 2.188404 9 N 9.349483 12.806876 15.743324 9.480739 11.042479 10 C 3.851523 2.893036 5.669234 1.405986 2.467428 11 C 2.835342 3.114936 6.370764 2.391699 3.829715 12 C 3.661856 2.936379 6.370514 2.406420 1.449229 13 C 5.012729 2.370349 4.133316 2.419268 2.855181 14 C 3.921936 4.130808 6.401508 2.819276 5.019023 15 C 1.745798 4.153515 7.836427 3.015942 4.309137 16 C 5.232019 1.352905 3.587928 3.733902 3.364039 17 C 6.248241 3.613997 3.610243 2.745408 3.619517 18 C 2.534929 6.244642 9.960145 4.363564 5.648345 19 C 6.539250 2.333515 2.343459 4.864052 4.391658 20 C 7.395919 4.108375 2.353634 4.133144 4.592309 21 C 5.938537 3.559362 5.814107 4.190498 1.340958 22 C 1.716103 6.003502 10.142787 5.112770 5.861614 23 C 7.494041 3.588090 1.340451 4.989246 4.891876 24 C 3.982463 7.618110 11.112575 5.147316 6.596177 25 C 7.097026 5.173937 6.301239 4.035603 2.088803 26 C 4.707763 8.720744 12.419820 6.529072 7.777756 27 C 4.968324 8.014576 11.034724 4.831133 6.596693 28 C 6.081624 9.987672 13.517785 7.443188 8.781481 29 C 6.286885 9.374889 12.251164 6.001844 7.750635 30 C 6.760763 10.282395 13.442382 7.217971 8.770379 31 C 8.192100 11.674815 14.702785 8.445780 10.007673 32 H 2.776648 2.370470 6.075149 3.303774 4.076694 33 H 3.337919 3.902275 7.420183 2.565764 2.075214 34 H 3.338707 2.313480 6.390839 3.351786 2.059529 35 H 4.386687 4.978506 6.951282 2.528425 5.199197 36 H 4.789372 3.945035 5.471989 3.109156 5.151973 37 H 3.829594 4.646926 7.094316 3.846515 5.928549 38 H 5.213275 4.582866 6.354687 0.972400 2.490743 39 H 6.454323 4.491387 4.493804 2.326747 3.856750 40 H 6.945963 2.570733 2.607768 5.835693 5.079378 41 H 8.348581 5.191265 2.597027 4.752314 5.400487 42 H 5.815968 3.132147 5.825126 4.845565 2.128366 43 H 2.453220 6.811756 11.101078 6.152353 6.676733 44 H 8.044316 6.176480 6.755974 4.637002 3.129602 45 H 4.442048 8.712701 12.664826 7.040963 8.071777 46 H 4.895419 7.379577 10.105408 3.875960 5.879310 47 H 6.783432 10.855028 14.514986 8.490537 9.718282 48 H 7.107695 9.837707 12.361180 6.141187 8.011478 6 7 8 9 10 6 N 0.000000 7 N 5.127514 0.000000 8 N 6.974590 2.255207 0.000000 9 N 7.611386 10.683677 12.751709 0.000000 10 C 3.200746 2.981469 4.423495 10.326553 0.000000 11 C 2.490471 4.472253 5.863571 10.043049 1.558557 12 C 3.542966 2.429482 3.603141 10.337792 1.548945 13 C 4.650410 3.361984 4.201696 11.773993 1.536019 14 C 3.033254 5.406527 6.925688 10.123520 2.553372 15 C 1.296797 4.929693 6.484666 8.868314 2.546306 16 C 5.508262 4.199760 4.379281 12.879344 2.574754 17 C 5.473652 3.651656 4.517668 12.162330 2.547829 18 C 1.379048 6.023127 7.795242 6.865112 4.408486 19 C 6.841123 5.095164 4.850954 14.178275 3.864487 20 C 6.813196 4.640984 4.975595 13.519015 3.842108 21 C 6.042146 2.199896 1.322903 12.284054 3.533338 22 C 2.313749 6.499830 7.978144 7.767718 4.790063 23 C 7.379493 5.254588 5.111330 14.444937 4.328791 24 C 2.457353 6.731577 8.659793 5.389628 5.511435 25 C 6.437516 1.321988 1.355175 11.788170 4.084864 26 C 3.735588 7.966082 9.809854 4.831766 6.814772 27 C 2.838815 6.452325 8.555179 4.833233 5.539416 28 C 4.872913 8.810321 10.734176 3.509116 7.906572 29 C 4.221540 7.463689 9.596533 3.510561 6.832802 30 C 5.068342 8.587465 10.637987 2.595271 7.915582 31 C 6.469702 9.717122 11.783343 1.159827 9.236670 32 H 3.327569 4.962343 5.977444 10.938610 2.141268 33 H 2.953635 2.718884 4.199690 9.349418 2.163696 34 H 3.978889 3.304609 3.917324 10.979144 2.197513 35 H 2.804705 5.331901 7.108635 9.339610 2.827952 36 H 4.066922 5.511171 6.830765 11.085366 2.770619 37 H 3.275107 6.411631 7.883360 10.192928 3.500308 38 H 3.765297 1.996139 4.086637 9.639119 1.934735 39 H 5.243142 3.552156 4.839652 11.457846 2.711172 40 H 7.577120 5.915351 5.373682 15.021296 4.726319 41 H 7.552837 5.227850 5.582022 13.926101 4.710897 42 H 6.366247 3.227668 2.152016 12.879509 3.923530 43 H 3.356132 7.347514 8.724727 7.732914 5.806319 44 H 7.160554 2.101074 2.149841 11.988143 4.924124 45 H 4.091041 8.424255 10.120893 5.633837 7.123530 46 H 2.468029 5.638118 7.807888 5.651741 4.735024 47 H 5.836212 9.791422 11.655556 3.490588 8.895304 48 H 4.853904 7.547527 9.735284 3.492850 7.144995 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909994 3.078111 0.000000 15 C 1.507329 2.897082 3.869496 2.494696 0.000000 16 C 3.169944 3.087172 1.393689 3.847567 4.491770 17 C 3.562865 3.641470 1.394819 3.623491 4.909772 18 C 3.672238 4.402783 5.887661 4.292492 2.217508 19 C 4.449366 4.387758 2.448824 4.869613 5.830853 20 C 4.740700 4.801022 2.438337 4.686304 6.165441 21 C 4.828558 2.528758 3.455040 6.032549 5.410089 22 C 3.915560 4.544752 6.179273 4.770781 2.436449 23 C 5.074581 5.075569 2.792875 5.197093 6.527616 24 C 4.939419 5.511988 7.017438 5.350465 3.585204 25 C 5.612333 3.474294 4.081734 6.530767 6.170852 26 C 6.159590 6.691766 8.323208 6.587707 4.722711 27 C 5.221370 5.696055 7.002988 5.436101 4.123585 28 C 7.352499 7.803623 9.419785 7.672021 5.972102 29 C 6.582596 6.965259 8.270775 6.703717 5.508378 30 C 7.535453 7.923768 9.398118 7.723665 6.301570 31 C 8.916110 9.246832 10.699520 9.037515 7.718825 32 H 1.093566 2.823435 2.632581 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180641 2.622266 34 H 2.744913 1.089057 2.864840 4.224336 3.064518 35 H 2.166401 4.186605 3.544980 1.090471 2.752861 36 H 2.171145 4.246145 2.707710 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223696 2.422518 2.716318 3.776986 3.753579 39 H 3.747121 3.882956 2.129605 3.621583 4.933988 40 H 5.163910 5.067191 3.424239 5.653254 6.474373 41 H 5.620682 5.709979 3.422457 5.386046 7.020785 42 H 4.985390 2.864713 3.750270 6.271225 5.563177 43 H 4.950675 5.415575 7.178691 5.814339 3.496194 44 H 6.468057 4.457379 4.879947 7.254392 7.021524 45 H 6.339455 6.911446 8.605119 6.862629 4.847038 46 H 4.575697 5.048212 6.140507 4.718276 3.721257 47 H 8.288944 8.730201 10.411785 8.629149 6.866648 48 H 7.048923 7.364373 8.505946 7.056863 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627968 6.794394 0.000000 19 C 1.383786 2.782825 7.989663 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503142 4.153022 6.830214 4.224699 4.786061 22 C 6.652385 7.277873 1.367467 8.007325 8.547402 23 C 2.365087 2.384347 8.633152 1.386048 1.385025 24 C 7.896800 7.766725 1.475716 9.250555 9.139631 25 C 4.675779 4.180470 7.306994 5.288291 4.842665 26 C 9.120813 9.131344 2.510309 10.486274 10.498652 27 C 8.067678 7.524265 2.483250 9.374603 8.902696 28 C 10.308930 10.119095 3.780646 11.667214 11.499407 29 C 9.385743 8.689208 3.762905 10.674532 10.056102 30 C 10.429298 9.923379 4.269876 11.754473 11.300957 31 C 11.776653 11.142505 5.705296 13.086860 12.509682 32 H 2.753432 3.844327 4.310442 3.981218 4.814155 33 H 4.137565 4.473235 3.609991 5.461308 5.725485 34 H 2.924512 4.163909 4.685063 4.205068 5.162250 35 H 4.573153 3.832830 4.106378 5.595518 4.991235 36 H 3.389141 2.998904 5.355536 4.175108 3.850430 37 H 4.567134 4.625706 4.322653 5.534443 5.580569 38 H 3.998044 2.878850 4.908504 5.047149 4.192689 39 H 3.350037 1.083006 6.583923 3.865787 2.146102 40 H 2.151686 3.865191 8.644958 1.082420 3.409506 41 H 3.838781 2.163384 8.899945 3.399324 1.083099 42 H 3.403216 4.637614 7.079739 4.051969 5.151363 43 H 7.569216 8.314963 2.211930 8.913808 9.571534 44 H 5.560415 4.719848 8.034841 6.055921 5.273246 45 H 9.259947 9.533223 2.740589 10.625849 10.873237 46 H 7.289246 6.552384 2.671270 8.554099 7.922544 47 H 11.249153 11.154623 4.655520 12.615054 12.532640 48 H 9.710412 8.759421 4.630188 10.945421 10.094109 21 22 23 24 25 21 C 0.000000 22 C 6.879721 0.000000 23 C 4.794258 8.841030 0.000000 24 C 7.831689 2.538568 9.780703 0.000000 25 C 2.090242 7.712175 5.337704 8.008306 0.000000 26 C 8.956336 3.033328 11.088180 1.400292 9.210062 27 C 7.899108 3.763340 9.717085 1.400087 7.713764 28 C 9.984872 4.413439 12.185818 2.421515 10.026708 29 C 9.045075 4.946594 10.946911 2.421522 8.666616 30 C 10.026021 5.209404 12.123477 2.794359 9.781400 31 C 11.257008 6.620917 13.394930 4.229802 10.860557 32 H 4.832047 4.222210 4.842540 5.693605 5.970142 33 H 3.240698 3.837322 6.111861 4.603679 3.883705 34 H 2.645461 4.506832 5.150954 5.941788 4.135717 35 H 6.340953 4.877893 5.741589 4.913145 6.511712 36 H 6.021096 5.792351 4.342328 6.410441 6.494741 37 H 6.910493 4.659010 5.957931 5.393334 7.551698 38 H 3.707476 5.653480 5.091710 5.580994 3.188967 39 H 4.605842 7.257929 3.369882 7.385676 4.197508 40 H 4.711247 8.512579 2.161110 9.970310 6.014908 41 H 5.593938 9.417497 2.143793 9.809656 5.321466 42 H 1.080347 6.925073 4.875348 8.200763 3.149627 43 H 7.618096 1.079845 9.810923 2.943215 8.516110 44 H 3.134324 8.550972 5.900637 8.600380 1.080344 45 H 9.173185 2.746517 11.342642 2.161853 9.651691 46 H 7.210108 4.023731 8.801610 2.145956 6.906249 47 H 10.885128 5.077513 13.182006 3.404453 10.989019 48 H 9.312428 5.884863 11.087674 3.404658 8.695731 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805046 6.145931 8.074118 7.524359 8.389760 33 H 5.744746 4.810719 6.817067 6.048020 6.948026 34 H 7.008038 6.345523 8.214026 7.654720 8.499833 35 H 6.208013 4.753249 7.158074 5.933552 7.041439 36 H 7.668588 6.415677 8.736030 7.653710 8.731079 37 H 6.494403 5.650586 7.607814 6.897213 7.785081 38 H 6.940084 5.166862 7.779493 6.241415 7.477361 39 H 8.778626 6.965434 9.658685 8.037778 9.330829 40 H 11.148108 10.201863 12.377761 11.529011 12.553621 41 H 11.191360 9.445582 12.119489 10.520481 11.815852 42 H 9.257211 8.434522 10.368261 9.638415 10.542344 43 H 2.931362 4.299555 4.260163 5.300618 5.284876 44 H 9.805610 8.155499 10.514848 8.989022 10.142720 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261776 3.316123 0.000000 34 H 9.863790 2.595877 1.778730 0.000000 35 H 8.290709 3.058536 4.274444 4.726638 0.000000 36 H 10.018346 2.494292 4.741464 4.533667 1.776111 37 H 9.103965 2.475914 4.896142 4.856741 1.774527 38 H 8.643490 4.034869 2.566636 3.477956 3.475485 39 H 10.481067 4.297686 4.508463 4.620042 3.511443 40 H 13.912679 4.513629 6.141317 4.679871 6.473331 41 H 12.961102 5.788886 6.573284 6.162814 5.545003 42 H 11.821770 4.754465 3.634865 2.541872 6.739239 43 H 6.625174 5.158061 4.668441 5.281210 5.936032 44 H 11.126473 6.907395 4.773586 5.187333 7.119398 45 H 4.584070 6.830942 6.002437 7.062412 6.641856 46 H 4.598855 5.583469 4.264808 5.810380 3.948668 47 H 2.674809 8.949362 7.732875 9.072831 8.159132 48 H 2.675666 8.055523 6.498075 8.157954 6.177735 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975368 4.812362 0.000000 39 H 3.135360 4.678223 2.401711 0.000000 40 H 4.986879 6.192080 6.023746 4.948128 0.000000 41 H 4.510858 6.278308 4.741083 2.495395 4.297308 42 H 6.247472 7.042232 4.523976 5.261195 4.306514 43 H 6.831427 5.626116 6.641813 8.315984 9.351584 44 H 7.182070 8.308155 3.713297 4.573599 6.813162 45 H 7.950694 6.658861 7.493774 9.290993 11.200000 46 H 5.620696 5.092336 4.207803 5.937772 9.433590 47 H 9.705378 8.495285 8.826152 10.719881 13.288436 48 H 7.922186 7.343335 6.295840 8.002687 11.857133 41 42 43 44 45 41 H 0.000000 42 H 6.049605 0.000000 43 H 10.460686 7.595451 0.000000 44 H 5.553259 4.165320 9.357849 0.000000 45 H 11.635336 9.351963 2.297311 10.328840 0.000000 46 H 8.421684 7.814591 4.764757 7.318321 4.294074 47 H 13.172889 11.222010 4.718015 11.487176 2.455936 48 H 10.455786 9.999539 6.316582 8.894884 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833375 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6008723134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5587334248 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 -0.000000 0.000000 Rot= 1.000000 -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3611 233. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000343 -0.000002894 -0.000001818 2 9 0.000000274 -0.000001899 -0.000000457 3 9 -0.000000272 0.000001549 0.000000148 4 8 -0.000000142 0.000001415 0.000000439 5 7 0.000000147 -0.000000734 0.000002486 6 7 0.000000081 -0.000000325 -0.000001195 7 7 -0.000000018 0.000000439 0.000003422 8 7 0.000000063 -0.000000489 0.000004514 9 7 -0.000000342 0.000001663 -0.000000119 10 6 -0.000000037 0.000000175 0.000000176 11 6 0.000000053 -0.000000363 -0.000001452 12 6 0.000000149 -0.000001038 0.000001147 13 6 -0.000000093 0.000000494 0.000000130 14 6 -0.000000156 0.000000935 -0.000002534 15 6 0.000000210 -0.000000934 -0.000001572 16 6 0.000000106 -0.000000535 -0.000000078 17 6 -0.000000342 0.000001921 0.000000287 18 6 0.000000099 -0.000001244 -0.000001490 19 6 -0.000000043 -0.000000195 -0.000000189 20 6 -0.000000325 0.000002291 0.000000400 21 6 0.000000332 -0.000001525 0.000003364 22 6 0.000000405 -0.000002549 -0.000001727 23 6 -0.000000072 0.000001219 0.000000182 24 6 0.000000055 -0.000000618 -0.000001152 25 6 0.000000014 0.000000310 0.000004426 26 6 0.000000110 -0.000001420 -0.000001526 27 6 -0.000000150 0.000000780 -0.000000447 28 6 0.000000120 -0.000000966 -0.000001036 29 6 -0.000000465 0.000001463 -0.000000370 30 6 -0.000000257 0.000000518 -0.000000532 31 6 0.000000298 0.000001350 -0.000000607 32 1 0.000000127 -0.000001157 -0.000001818 33 1 0.000000168 -0.000001220 0.000001301 34 1 0.000000319 -0.000002121 0.000000839 35 1 -0.000000274 0.000001778 -0.000002227 36 1 -0.000000236 0.000001417 -0.000002543 37 1 -0.000000122 0.000000581 -0.000003632 38 1 -0.000000190 0.000001459 0.000001541 39 1 -0.000000390 0.000002730 0.000000569 40 1 0.000000159 -0.000001033 -0.000000310 41 1 -0.000000485 0.000003381 0.000000607 42 1 0.000000339 -0.000002377 0.000002984 43 1 0.000000499 -0.000003533 -0.000001781 44 1 -0.000000148 0.000001301 0.000005278 45 1 0.000000358 -0.000002526 -0.000002016 46 1 -0.000000173 0.000001459 -0.000000236 47 1 0.000000240 -0.000001480 -0.000001554 48 1 -0.000000333 0.000002543 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005278 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000488 RMS 0.000000110 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= 2.27D-12 DEPred=-1.50D-11 R=-1.51D-01 Trust test=-1.51D-01 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00202 0.00302 0.00409 0.00509 0.00639 Eigenvalues --- 0.00906 0.01051 0.01251 0.01508 0.01529 Eigenvalues --- 0.01770 0.01865 0.01965 0.02098 0.02104 Eigenvalues --- 0.02153 0.02165 0.02192 0.02198 0.02210 Eigenvalues --- 0.02218 0.02219 0.02225 0.02252 0.02266 Eigenvalues --- 0.02275 0.02284 0.02312 0.02326 0.02495 Eigenvalues --- 0.02523 0.02761 0.02910 0.03205 0.03930 Eigenvalues --- 0.04993 0.05236 0.05423 0.05618 0.05651 Eigenvalues --- 0.05711 0.05923 0.06197 0.06452 0.07039 Eigenvalues --- 0.07928 0.08484 0.08685 0.09375 0.12500 Eigenvalues --- 0.14457 0.15251 0.15411 0.15945 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16043 0.16131 0.16137 0.16371 0.17192 Eigenvalues --- 0.17706 0.19853 0.20536 0.21986 0.22129 Eigenvalues --- 0.22823 0.23151 0.23308 0.24079 0.24141 Eigenvalues --- 0.24370 0.24772 0.24873 0.25012 0.25139 Eigenvalues --- 0.25515 0.25978 0.26071 0.26609 0.27838 Eigenvalues --- 0.28946 0.29326 0.29821 0.31357 0.32304 Eigenvalues --- 0.32770 0.33048 0.33964 0.34517 0.34547 Eigenvalues --- 0.34622 0.34685 0.34867 0.35135 0.35416 Eigenvalues --- 0.35481 0.35489 0.35536 0.35648 0.35661 Eigenvalues --- 0.35732 0.35851 0.36018 0.36082 0.36272 Eigenvalues --- 0.36721 0.40409 0.42015 0.42239 0.42605 Eigenvalues --- 0.43345 0.43632 0.44681 0.45949 0.46422 Eigenvalues --- 0.46721 0.47238 0.47632 0.47870 0.47918 Eigenvalues --- 0.48256 0.48996 0.49899 0.50245 0.52274 Eigenvalues --- 0.52585 0.53625 0.55086 0.56349 0.61358 Eigenvalues --- 0.64404 0.66496 1.28255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-3.20231785D-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: 0.20599 0.79401 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002051 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 -0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 -0.00000 0.00000 2.65693 R6 1.83757 -0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 0.00000 -0.00000 2.19176 R16 2.94525 0.00000 -0.00000 0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 -0.00000 0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 -0.00000 0.00000 0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 0.00000 -0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 0.00000 -0.00000 2.63369 R25 2.63583 0.00000 -0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 -0.00000 0.00000 -0.00000 2.61925 R35 2.04548 0.00000 -0.00000 0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 -0.00000 0.00000 0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 -0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 0.00000 -0.00000 2.64578 R42 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 -0.00000 0.00000 -0.00000 0.00000 2.04917 R45 2.61912 -0.00000 0.00000 -0.00000 0.00000 2.61912 R46 2.04757 -0.00000 0.00000 -0.00000 0.00000 2.04757 R47 2.64509 0.00000 -0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 -0.00000 0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 0.00000 -0.00000 0.00000 2.71260 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 -0.00000 -0.00000 0.00000 -0.00000 2.09721 A4 1.91070 0.00000 0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 0.00000 -0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 0.00000 -0.00000 0.00000 0.00000 1.79173 A8 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 -0.00000 -0.00000 0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 -0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 0.00000 0.00000 -0.00000 0.00000 1.92490 A13 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 -0.00000 -0.00000 0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 -0.00000 0.00000 -0.00000 1.94445 A16 1.95992 0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85630 0.00000 0.00000 -0.00000 0.00000 1.85630 A18 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 0.00000 -0.00000 0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 -0.00000 0.00000 0.00000 1.87472 A21 1.93250 -0.00000 -0.00000 -0.00000 -0.00000 1.93250 A22 1.89715 0.00000 -0.00000 0.00000 0.00000 1.89715 A23 1.87827 0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 0.00000 0.00000 -0.00000 0.00000 1.89912 A25 1.94837 0.00000 -0.00000 0.00000 -0.00000 1.94837 A26 1.90769 -0.00000 0.00000 -0.00000 0.00000 1.90769 A27 2.14558 -0.00000 -0.00000 0.00000 -0.00000 2.14558 A28 2.10632 0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 -0.00000 -0.00000 0.00000 0.00000 2.03128 A30 1.92431 0.00000 0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 -0.00000 -0.00000 0.00000 0.00000 1.92868 A32 1.91882 -0.00000 0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 0.00000 -0.00000 0.00000 0.00000 1.90060 A34 1.89820 0.00000 -0.00000 0.00000 0.00000 1.89820 A35 1.89261 0.00000 -0.00000 -0.00000 -0.00000 1.89261 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.974479D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758885 -1.708877 2.595367 2 9 0 -3.549897 -0.981866 1.771365 3 9 0 -6.992978 -0.952896 -1.393267 4 8 0 -0.814896 0.231194 -1.270369 5 7 0 -2.111726 2.017694 0.699429 6 7 0 1.553706 -1.055947 0.250853 7 7 0 -1.843995 2.724643 -0.423028 8 7 0 -3.651463 3.571102 0.626982 9 7 0 8.626130 1.001725 -1.667483 10 6 0 -1.512632 -0.224616 -0.138027 11 6 0 -0.879756 -1.584676 0.284827 12 6 0 -1.359977 0.815570 0.999488 13 6 0 -2.998399 -0.432619 -0.467548 14 6 0 -0.817423 -2.562693 -0.892872 15 6 0 0.487348 -1.413738 0.896258 16 6 0 -3.943221 -0.796313 0.490265 17 6 0 -3.470655 -0.255250 -1.767946 18 6 0 2.655984 -0.987364 1.076717 19 6 0 -5.286857 -0.977081 0.213085 20 6 0 -4.810290 -0.426556 -2.099265 21 6 0 -3.195487 2.528525 1.301661 22 6 0 2.413458 -1.305270 2.384418 23 6 0 -5.696582 -0.784504 -1.096941 24 6 0 3.950456 -0.574592 0.500785 25 6 0 -2.794217 3.643729 -0.420086 26 6 0 5.148904 -0.723975 1.209463 27 6 0 3.985165 -0.018175 -0.783519 28 6 0 6.353261 -0.318269 0.657506 29 6 0 5.184383 0.389006 -1.346556 30 6 0 6.374172 0.241658 -0.625171 31 6 0 7.619621 0.661818 -1.202079 32 1 0 -1.533293 -2.001976 1.055955 33 1 0 -0.304792 1.077919 1.097330 34 1 0 -1.724109 0.427694 1.949754 35 1 0 -0.155896 -2.177029 -1.669256 36 1 0 -1.812401 -2.713209 -1.318437 37 1 0 -0.436370 -3.529174 -0.554813 38 1 0 -1.006736 1.179328 -1.369372 39 1 0 -2.756418 0.018044 -2.534808 40 1 0 -5.984387 -1.255951 0.992389 41 1 0 -5.164705 -0.286468 -3.113105 42 1 0 -3.603699 2.118388 2.213965 43 1 0 3.097933 -1.312030 3.219590 44 1 0 -2.863453 4.390510 -1.197690 45 1 0 5.150330 -1.171953 2.196978 46 1 0 3.058050 0.092324 -1.333325 47 1 0 7.277074 -0.438579 1.211713 48 1 0 5.203452 0.821589 -2.340408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446698 0.000000 3 F 8.750548 4.676596 0.000000 4 O 4.602670 4.266602 6.291730 0.000000 5 N 5.071718 3.494960 6.085261 2.958624 0.000000 6 N 2.560235 5.325806 8.703996 3.095338 4.804569 7 N 5.961694 4.632890 6.401381 2.827422 1.353280 8 N 7.155689 4.695683 5.976093 4.775043 2.188404 9 N 9.349481 12.806871 15.743324 9.480738 11.042464 10 C 3.851527 2.893036 5.669234 1.405986 2.467428 11 C 2.835342 3.114937 6.370764 2.391699 3.829715 12 C 3.661863 2.936379 6.370514 2.406420 1.449229 13 C 5.012730 2.370349 4.133316 2.419268 2.855181 14 C 3.921933 4.130809 6.401509 2.819275 5.019023 15 C 1.745798 4.153513 7.836427 3.015943 4.309136 16 C 5.232019 1.352905 3.587928 3.733902 3.364040 17 C 6.248243 3.613997 3.610243 2.745408 3.619517 18 C 2.534929 6.244639 9.960144 4.363565 5.648343 19 C 6.539250 2.333515 2.343459 4.864052 4.391659 20 C 7.395920 4.108375 2.353634 4.133144 4.592309 21 C 5.938544 3.559364 5.814109 4.190498 1.340958 22 C 1.716104 6.003501 10.142786 5.112774 5.861618 23 C 7.494041 3.588090 1.340451 4.989246 4.891876 24 C 3.982462 7.618106 11.112574 5.147316 6.596170 25 C 7.097034 5.173939 6.301241 4.035603 2.088803 26 C 4.707763 8.720745 12.419820 6.529076 7.777766 27 C 4.968322 8.014567 11.034723 4.831127 6.596664 28 C 6.081623 9.987671 13.517785 7.443190 8.781485 29 C 6.286884 9.374880 12.251163 6.001838 7.750605 30 C 6.760762 10.282390 13.442382 7.217970 8.770367 31 C 8.192099 11.674810 14.702785 8.445778 10.007659 32 H 2.776648 2.370470 6.075148 3.303774 4.076695 33 H 3.337927 3.902274 7.420183 2.565764 2.075214 34 H 3.338714 2.313479 6.390838 3.351786 2.059529 35 H 4.386685 4.978507 6.951285 2.528424 5.199196 36 H 4.789369 3.945038 5.471990 3.109154 5.151973 37 H 3.829588 4.646927 7.094317 3.846514 5.928549 38 H 5.213281 4.582866 6.354687 0.972400 2.490743 39 H 6.454325 4.491387 4.493804 2.326747 3.856750 40 H 6.945962 2.570733 2.607769 5.835693 5.079378 41 H 8.348581 5.191265 2.597027 4.752314 5.400487 42 H 5.815975 3.132150 5.825129 4.845566 2.128366 43 H 2.453221 6.811755 11.101078 6.152357 6.676738 44 H 8.044324 6.176481 6.755976 4.637001 3.129602 45 H 4.442048 8.712705 12.664825 7.040969 8.071800 46 H 4.895417 7.379563 10.105407 3.875947 5.879262 47 H 6.783432 10.855030 14.514986 8.490542 9.718296 48 H 7.107693 9.837695 12.361180 6.141177 8.011436 6 7 8 9 10 6 N 0.000000 7 N 5.127508 0.000000 8 N 6.974585 2.255207 0.000000 9 N 7.611387 10.683661 12.751688 0.000000 10 C 3.200744 2.981468 4.423495 10.326550 0.000000 11 C 2.490471 4.472253 5.863572 10.043050 1.558557 12 C 3.542961 2.429482 3.603141 10.337781 1.548945 13 C 4.650408 3.361984 4.201698 11.773991 1.536019 14 C 3.033256 5.406526 6.925689 10.123527 2.553372 15 C 1.296797 4.929693 6.484666 8.868315 2.546306 16 C 5.508261 4.199761 4.379284 12.879340 2.574754 17 C 5.473652 3.651656 4.517670 12.162330 2.547829 18 C 1.379048 6.023125 7.795240 6.865111 4.408485 19 C 6.841122 5.095164 4.850957 14.178272 3.864487 20 C 6.813195 4.640984 4.975598 13.519016 3.842108 21 C 6.042141 2.199896 1.322903 12.284036 3.533339 22 C 2.313750 6.499835 7.978148 7.767717 4.790065 23 C 7.379492 5.254588 5.111333 14.444937 4.328791 24 C 2.457353 6.731571 8.659786 5.389628 5.511433 25 C 6.437511 1.321988 1.355175 11.788151 4.084864 26 C 3.735585 7.966093 9.809864 4.831766 6.814774 27 C 2.838818 6.452294 8.555145 4.833234 5.539408 28 C 4.872911 8.810327 10.734181 3.509115 7.906573 29 C 4.221543 7.463658 9.596497 3.510561 6.832794 30 C 5.068342 8.587452 10.637972 2.595271 7.915579 31 C 6.469702 9.717108 11.783324 1.159827 9.236666 32 H 3.327570 4.962343 5.977445 10.938610 2.141268 33 H 2.953629 2.718884 4.199690 9.349404 2.163696 34 H 3.978885 3.304609 3.917324 10.979133 2.197512 35 H 2.804707 5.331899 7.108636 9.339618 2.827952 36 H 4.066923 5.511170 6.830766 11.085373 2.770619 37 H 3.275111 6.411630 7.883361 10.192938 3.500308 38 H 3.765295 1.996138 4.086636 9.639114 1.934735 39 H 5.243142 3.552156 4.839653 11.457848 2.711172 40 H 7.577118 5.915351 5.373685 15.021292 4.726319 41 H 7.552837 5.227850 5.582024 13.926104 4.710897 42 H 6.366242 3.227668 2.152016 12.879491 3.923531 43 H 3.356132 7.347520 8.724732 7.732910 5.806321 44 H 7.160549 2.101074 2.149841 11.988123 4.924124 45 H 4.091035 8.424279 10.120920 5.633837 7.123535 46 H 2.468035 5.638066 7.807834 5.651741 4.735010 47 H 5.836209 9.791437 11.655573 3.490587 8.895308 48 H 4.853907 7.547480 9.735232 3.492850 7.144984 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909994 3.078112 0.000000 15 C 1.507329 2.897081 3.869496 2.494696 0.000000 16 C 3.169943 3.087171 1.393689 3.847568 4.491769 17 C 3.562865 3.641470 1.394819 3.623491 4.909772 18 C 3.672238 4.402781 5.887660 4.292493 2.217508 19 C 4.449366 4.387757 2.448824 4.869614 5.830852 20 C 4.740700 4.801022 2.438337 4.686305 6.165441 21 C 4.828559 2.528758 3.455042 6.032550 5.410089 22 C 3.915560 4.544756 6.179274 4.770779 2.436449 23 C 5.074581 5.075568 2.792874 5.197095 6.527616 24 C 4.939419 5.511983 7.017437 5.350467 3.585203 25 C 5.612334 3.474294 4.081735 6.530767 6.170852 26 C 6.159587 6.691773 8.323209 6.587698 4.722709 27 C 5.221374 5.696032 7.002983 5.436118 4.123587 28 C 7.352497 7.803626 9.419786 7.672015 5.972101 29 C 6.582599 6.965237 8.270771 6.703733 5.508379 30 C 7.535454 7.923758 9.398116 7.723670 6.301570 31 C 8.916111 9.246821 10.699518 9.037521 7.718825 32 H 1.093567 2.823436 2.632580 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180640 2.622265 34 H 2.744914 1.089057 2.864840 4.224336 3.064518 35 H 2.166401 4.186604 3.544981 1.090471 2.752860 36 H 2.171145 4.246145 2.707711 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223696 2.422518 2.716318 3.776985 3.753580 39 H 3.747121 3.882956 2.129605 3.621583 4.933988 40 H 5.163910 5.067191 3.424239 5.653256 6.474372 41 H 5.620682 5.709979 3.422457 5.386046 7.020786 42 H 4.985391 2.864713 3.750272 6.271227 5.563177 43 H 4.950675 5.415579 7.178692 5.814337 3.496194 44 H 6.468057 4.457379 4.879948 7.254391 7.021523 45 H 6.339448 6.911464 8.605121 6.862609 4.847034 46 H 4.575704 5.048174 6.140498 4.718306 3.721260 47 H 8.288940 8.730211 10.411787 8.629138 6.866646 48 H 7.048928 7.364342 8.505939 7.056887 6.141199 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627966 6.794395 0.000000 19 C 1.383786 2.782825 7.989661 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503144 4.153023 6.830211 4.224701 4.786062 22 C 6.652385 7.277874 1.367467 8.007325 8.547403 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896798 7.766725 1.475716 9.250553 9.139631 25 C 4.675781 4.180470 7.306992 5.288293 4.842666 26 C 9.120813 9.131346 2.510309 10.486274 10.498652 27 C 8.067672 7.524264 2.483249 9.374599 8.902695 28 C 10.308930 10.119096 3.780646 11.667214 11.499408 29 C 9.385737 8.689207 3.762904 10.674528 10.056103 30 C 10.429294 9.923380 4.269876 11.754471 11.300958 31 C 11.776650 11.142505 5.705296 13.086858 12.509684 32 H 2.753431 3.844325 4.310441 3.981216 4.814154 33 H 4.137565 4.473235 3.609988 5.461308 5.725485 34 H 2.924511 4.163908 4.685061 4.205067 5.162250 35 H 4.573154 3.832831 4.106378 5.595520 4.991237 36 H 3.389143 2.998904 5.355536 4.175110 3.850430 37 H 4.567135 4.625706 4.322654 5.534444 5.580569 38 H 3.998044 2.878849 4.908505 5.047148 4.192688 39 H 3.350037 1.083006 6.583924 3.865787 2.146103 40 H 2.151686 3.865191 8.644956 1.082420 3.409506 41 H 3.838781 2.163384 8.899945 3.399324 1.083099 42 H 3.403219 4.637615 7.079736 4.051971 5.151365 43 H 7.569216 8.314965 2.211930 8.913808 9.571535 44 H 5.560416 4.719849 8.034840 6.055923 5.273248 45 H 9.259949 9.533223 2.740588 10.625850 10.873237 46 H 7.289236 6.552381 2.671270 8.554092 7.922543 47 H 11.249155 11.154625 4.655520 12.615055 12.532641 48 H 9.710404 8.759419 4.630188 10.945415 10.094109 21 22 23 24 25 21 C 0.000000 22 C 6.879724 0.000000 23 C 4.794260 8.841030 0.000000 24 C 7.831682 2.538568 9.780702 0.000000 25 C 2.090242 7.712180 5.337706 8.008300 0.000000 26 C 8.956345 3.033330 11.088180 1.400292 9.210073 27 C 7.899076 3.763337 9.717083 1.400087 7.713731 28 C 9.984876 4.413439 12.185818 2.421514 10.026714 29 C 9.045043 4.946591 10.946910 2.421522 8.666581 30 C 10.026006 5.209402 12.123476 2.794359 9.781386 31 C 11.256991 6.620916 13.394930 4.229802 10.860540 32 H 4.832049 4.222210 4.842538 5.693605 5.970143 33 H 3.240698 3.837326 6.111861 4.603672 3.883706 34 H 2.645461 4.506835 5.150953 5.941783 4.135717 35 H 6.340953 4.877891 5.741591 4.913147 6.511711 36 H 6.021097 5.792350 4.342329 6.410443 6.494741 37 H 6.910495 4.659007 5.957932 5.393337 7.551698 38 H 3.707476 5.653485 5.091710 5.580993 3.188966 39 H 4.605843 7.257932 3.369882 7.385676 4.197508 40 H 4.711250 8.512578 2.161110 9.970308 6.014910 41 H 5.593939 9.417498 2.143793 9.809658 5.321467 42 H 1.080347 6.925075 4.875350 8.200756 3.149627 43 H 7.618100 1.079845 9.810924 2.943214 8.516116 44 H 3.134324 8.550977 5.900639 8.600374 1.080344 45 H 9.173210 2.746521 11.342642 2.161853 9.651718 46 H 7.210059 4.023727 8.801607 2.145956 6.906194 47 H 10.885142 5.077514 13.182006 3.404453 10.989036 48 H 9.312382 5.884859 11.087672 3.404658 8.695678 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805043 6.145934 8.074116 7.524362 8.389760 33 H 5.744754 4.810691 6.817071 6.047993 6.948014 34 H 7.008044 6.345501 8.214029 7.654699 8.499824 35 H 6.208003 4.753269 7.158068 5.933570 7.041445 36 H 7.668580 6.415693 8.736025 7.653726 8.731084 37 H 6.494390 5.650610 7.607806 6.897236 7.785089 38 H 6.940091 5.166847 7.779497 6.241400 7.477356 39 H 8.778627 6.965434 9.658687 8.037778 9.330830 40 H 11.148107 10.201858 12.377760 11.529006 12.553617 41 H 11.191360 9.445584 12.119490 10.520483 11.815854 42 H 9.257220 8.434493 10.368265 9.638385 10.542330 43 H 2.931365 4.299549 4.260163 5.300612 5.284872 44 H 9.805622 8.155465 10.514855 8.988986 10.142705 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261764 3.316124 0.000000 34 H 9.863780 2.595878 1.778730 0.000000 35 H 8.290716 3.058536 4.274442 4.726638 0.000000 36 H 10.018352 2.494292 4.741463 4.533668 1.776111 37 H 9.103975 2.475914 4.896141 4.856741 1.774528 38 H 8.643485 4.034869 2.566637 3.477956 3.475484 39 H 10.481068 4.297685 4.508463 4.620041 3.511444 40 H 13.912676 4.513628 6.141316 4.679870 6.473333 41 H 12.961105 5.788884 6.573284 6.162814 5.545005 42 H 11.821754 4.754468 3.634864 2.541872 6.739240 43 H 6.625171 5.158061 4.668446 5.281213 5.936030 44 H 11.126455 6.907396 4.773586 5.187333 7.119397 45 H 4.584070 6.830936 6.002459 7.062429 6.641836 46 H 4.598855 5.583474 4.264761 5.810347 3.948704 47 H 2.674809 8.949359 7.732887 9.072840 8.159120 48 H 2.675666 8.055527 6.498038 8.157925 6.177764 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975367 4.812361 0.000000 39 H 3.135358 4.678223 2.401710 0.000000 40 H 4.986881 6.192081 6.023746 4.948128 0.000000 41 H 4.510858 6.278308 4.741083 2.495395 4.297308 42 H 6.247475 7.042234 4.523976 5.261196 4.306517 43 H 6.831426 5.626113 6.641818 8.315987 9.351584 44 H 7.182070 8.308154 3.713296 4.573598 6.813164 45 H 7.950676 6.658833 7.493787 9.290994 11.200001 46 H 5.620724 5.092377 4.207774 5.937771 9.433582 47 H 9.705368 8.495270 8.826162 10.719883 13.288437 48 H 7.922210 7.343370 6.295817 8.002688 11.857126 41 42 43 44 45 41 H 0.000000 42 H 6.049607 0.000000 43 H 10.460688 7.595454 0.000000 44 H 5.553260 4.165320 9.357855 0.000000 45 H 11.635335 9.351987 2.297322 10.328867 0.000000 46 H 8.421686 7.814545 4.764749 7.318265 4.294074 47 H 13.172891 11.222024 4.718019 11.487194 2.455936 48 H 10.455789 9.999495 6.316574 8.894828 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833374 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6009988565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5588599679 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3419 3123. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1295 818. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000419 -0.000002871 -0.000001874 2 9 0.000000284 -0.000001910 -0.000000433 3 9 -0.000000244 0.000001546 0.000000154 4 8 -0.000000144 0.000001426 0.000000474 5 7 0.000000042 -0.000000768 0.000002707 6 7 -0.000000034 -0.000000285 -0.000001315 7 7 0.000000130 0.000000493 0.000003245 8 7 0.000000174 -0.000000714 0.000004590 9 7 -0.000000238 0.000001685 -0.000000170 10 6 -0.000000044 0.000000132 0.000000076 11 6 0.000000020 -0.000000305 -0.000001450 12 6 0.000000183 -0.000001148 0.000001151 13 6 -0.000000107 0.000000508 0.000000156 14 6 -0.000000156 0.000000936 -0.000002538 15 6 0.000000156 -0.000001010 -0.000001502 16 6 0.000000080 -0.000000493 -0.000000158 17 6 -0.000000298 0.000001898 0.000000326 18 6 0.000000160 -0.000001266 -0.000001370 19 6 0.000000012 -0.000000203 -0.000000137 20 6 -0.000000313 0.000002301 0.000000383 21 6 0.000000191 -0.000001349 0.000003320 22 6 0.000000329 -0.000002599 -0.000001634 23 6 -0.000000157 0.000001210 0.000000169 24 6 0.000000111 -0.000000605 -0.000001129 25 6 -0.000000124 0.000000425 0.000004461 26 6 0.000000221 -0.000001353 -0.000001454 27 6 -0.000000113 0.000000756 -0.000000598 28 6 0.000000096 -0.000000796 -0.000001230 29 6 -0.000000159 0.000001374 -0.000000300 30 6 -0.000000084 0.000000587 -0.000000648 31 6 -0.000000215 0.000001185 -0.000000359 32 1 0.000000145 -0.000001145 -0.000001819 33 1 0.000000182 -0.000001194 0.000001297 34 1 0.000000325 -0.000002113 0.000000836 35 1 -0.000000283 0.000001773 -0.000002220 36 1 -0.000000221 0.000001419 -0.000002540 37 1 -0.000000122 0.000000580 -0.000003634 38 1 -0.000000177 0.000001452 0.000001533 39 1 -0.000000402 0.000002728 0.000000564 40 1 0.000000148 -0.000001031 -0.000000317 41 1 -0.000000490 0.000003379 0.000000593 42 1 0.000000398 -0.000002362 0.000002910 43 1 0.000000486 -0.000003532 -0.000001799 44 1 -0.000000123 0.000001289 0.000005278 45 1 0.000000339 -0.000002437 -0.000001982 46 1 -0.000000208 0.000001382 -0.000000281 47 1 0.000000185 -0.000001406 -0.000001508 48 1 -0.000000360 0.000002435 0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005278 RMS 0.000001450 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 0.000000023 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -9.55D-12 DEPred=-5.97D-11 R= 1.60D-01 Trust test= 1.60D-01 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00202 0.00302 0.00409 0.00509 0.00639 Eigenvalues --- 0.00906 0.01051 0.01251 0.01508 0.01529 Eigenvalues --- 0.01770 0.01865 0.01965 0.02098 0.02104 Eigenvalues --- 0.02153 0.02165 0.02192 0.02198 0.02210 Eigenvalues --- 0.02218 0.02219 0.02225 0.02252 0.02266 Eigenvalues --- 0.02275 0.02284 0.02312 0.02326 0.02495 Eigenvalues --- 0.02523 0.02761 0.02910 0.03205 0.03930 Eigenvalues --- 0.04993 0.05236 0.05423 0.05618 0.05651 Eigenvalues --- 0.05711 0.05923 0.06197 0.06452 0.07039 Eigenvalues --- 0.07928 0.08484 0.08685 0.09375 0.12500 Eigenvalues --- 0.14457 0.15251 0.15411 0.15945 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16043 0.16131 0.16137 0.16371 0.17192 Eigenvalues --- 0.17706 0.19853 0.20536 0.21986 0.22129 Eigenvalues --- 0.22823 0.23151 0.23308 0.24079 0.24141 Eigenvalues --- 0.24370 0.24772 0.24873 0.25012 0.25139 Eigenvalues --- 0.25515 0.25978 0.26071 0.26609 0.27838 Eigenvalues --- 0.28946 0.29326 0.29821 0.31357 0.32304 Eigenvalues --- 0.32770 0.33048 0.33964 0.34517 0.34547 Eigenvalues --- 0.34622 0.34685 0.34867 0.35135 0.35416 Eigenvalues --- 0.35481 0.35489 0.35536 0.35648 0.35661 Eigenvalues --- 0.35732 0.35851 0.36018 0.36082 0.36272 Eigenvalues --- 0.36721 0.40409 0.42015 0.42239 0.42605 Eigenvalues --- 0.43345 0.43632 0.44681 0.45949 0.46422 Eigenvalues --- 0.46721 0.47238 0.47632 0.47870 0.47918 Eigenvalues --- 0.48256 0.48996 0.49899 0.50245 0.52274 Eigenvalues --- 0.52585 0.53625 0.55086 0.56349 0.61358 Eigenvalues --- 0.64404 0.66496 1.28255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-9.59092750D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.87625 0.12375 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 -0.00000 0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 -0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 -0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 -0.00000 0.00000 0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 -0.00000 0.00000 0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 -0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 0.00000 -0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 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3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D117 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 0.00000 -0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.407699D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758885 -1.708878 2.595366 2 9 0 -3.549897 -0.981865 1.771365 3 9 0 -6.992978 -0.952895 -1.393268 4 8 0 -0.814895 0.231196 -1.270368 5 7 0 -2.111726 2.017694 0.699431 6 7 0 1.553706 -1.055947 0.250852 7 7 0 -1.843995 2.724643 -0.423026 8 7 0 -3.651465 3.571099 0.626984 9 7 0 8.626130 1.001725 -1.667484 10 6 0 -1.512631 -0.224615 -0.138027 11 6 0 -0.879756 -1.584676 0.284826 12 6 0 -1.359976 0.815570 0.999488 13 6 0 -2.998399 -0.432618 -0.467548 14 6 0 -0.817423 -2.562692 -0.892872 15 6 0 0.487348 -1.413739 0.896258 16 6 0 -3.943221 -0.796312 0.490265 17 6 0 -3.470654 -0.255249 -1.767946 18 6 0 2.655984 -0.987365 1.076717 19 6 0 -5.286857 -0.977079 0.213084 20 6 0 -4.810290 -0.426555 -2.099266 21 6 0 -3.195487 2.528523 1.301662 22 6 0 2.413458 -1.305270 2.384418 23 6 0 -5.696582 -0.784503 -1.096942 24 6 0 3.950456 -0.574593 0.500785 25 6 0 -2.794219 3.643728 -0.420084 26 6 0 5.148904 -0.723971 1.209465 27 6 0 3.985165 -0.018180 -0.783521 28 6 0 6.353260 -0.318265 0.657507 29 6 0 5.184383 0.389002 -1.346558 30 6 0 6.374172 0.241658 -0.625172 31 6 0 7.619621 0.661817 -1.202080 32 1 0 -1.533293 -2.001975 1.055954 33 1 0 -0.304791 1.077920 1.097330 34 1 0 -1.724107 0.427693 1.949755 35 1 0 -0.155897 -2.177028 -1.669257 36 1 0 -1.812402 -2.713209 -1.318438 37 1 0 -0.436371 -3.529174 -0.554813 38 1 0 -1.006735 1.179330 -1.369370 39 1 0 -2.756418 0.018044 -2.534809 40 1 0 -5.984387 -1.255949 0.992389 41 1 0 -5.164704 -0.286468 -3.113106 42 1 0 -3.603699 2.118386 2.213967 43 1 0 3.097933 -1.312030 3.219590 44 1 0 -2.863456 4.390509 -1.197688 45 1 0 5.150330 -1.171946 2.196981 46 1 0 3.058051 0.092317 -1.333328 47 1 0 7.277073 -0.438573 1.211716 48 1 0 5.203453 0.821581 -2.340411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446698 0.000000 3 F 8.750548 4.676596 0.000000 4 O 4.602670 4.266601 6.291731 0.000000 5 N 5.071717 3.494958 6.085261 2.958624 0.000000 6 N 2.560235 5.325805 8.703996 3.095338 4.804569 7 N 5.961694 4.632888 6.401381 2.827422 1.353280 8 N 7.155688 4.695679 5.976090 4.775042 2.188404 9 N 9.349482 12.806870 15.743324 9.480736 11.042464 10 C 3.851527 2.893035 5.669235 1.405986 2.467428 11 C 2.835342 3.114937 6.370763 2.391699 3.829715 12 C 3.661862 2.936378 6.370515 2.406419 1.449229 13 C 5.012731 2.370349 4.133316 2.419268 2.855181 14 C 3.921932 4.130810 6.401509 2.819277 5.019023 15 C 1.745798 4.153513 7.836426 3.015943 4.309136 16 C 5.232020 1.352905 3.587928 3.733902 3.364038 17 C 6.248243 3.613997 3.610243 2.745409 3.619518 18 C 2.534929 6.244639 9.960144 4.363564 5.648343 19 C 6.539250 2.333515 2.343459 4.864052 4.391658 20 C 7.395920 4.108375 2.353634 4.133145 4.592309 21 C 5.938543 3.559360 5.814108 4.190498 1.340958 22 C 1.716103 6.003501 10.142786 5.112773 5.861617 23 C 7.494041 3.588090 1.340451 4.989247 4.891876 24 C 3.982462 7.618106 11.112574 5.147315 6.596170 25 C 7.097033 5.173935 6.301238 4.035602 2.088803 26 C 4.707763 8.720744 12.419820 6.529074 7.777764 27 C 4.968323 8.014567 11.034723 4.831127 6.596666 28 C 6.081623 9.987671 13.517785 7.443189 8.781484 29 C 6.286884 9.374880 12.251163 6.001837 7.750608 30 C 6.760762 10.282389 13.442381 7.217968 8.770367 31 C 8.192099 11.674810 14.702785 8.445777 10.007659 32 H 2.776648 2.370470 6.075148 3.303774 4.076694 33 H 3.337928 3.902274 7.420183 2.565763 2.075214 34 H 3.338713 2.313479 6.390839 3.351786 2.059529 35 H 4.386684 4.978507 6.951284 2.528425 5.199197 36 H 4.789369 3.945038 5.471990 3.109155 5.151973 37 H 3.829588 4.646928 7.094316 3.846515 5.928549 38 H 5.213281 4.582865 6.354688 0.972400 2.490743 39 H 6.454325 4.491387 4.493804 2.326748 3.856752 40 H 6.945962 2.570733 2.607769 5.835693 5.079377 41 H 8.348581 5.191265 2.597027 4.752315 5.400488 42 H 5.815974 3.132146 5.825128 4.845565 2.128366 43 H 2.453221 6.811755 11.101077 6.152356 6.676736 44 H 8.044324 6.176477 6.755972 4.637000 3.129602 45 H 4.442049 8.712704 12.664825 7.040967 8.071797 46 H 4.895417 7.379564 10.105407 3.875947 5.879267 47 H 6.783432 10.855029 14.514986 8.490540 9.718294 48 H 7.107694 9.837695 12.361179 6.141177 8.011439 6 7 8 9 10 6 N 0.000000 7 N 5.127509 0.000000 8 N 6.974585 2.255207 0.000000 9 N 7.611387 10.683662 12.751690 0.000000 10 C 3.200744 2.981468 4.423494 10.326549 0.000000 11 C 2.490471 4.472253 5.863571 10.043050 1.558557 12 C 3.542961 2.429482 3.603141 10.337780 1.548945 13 C 4.650408 3.361983 4.201696 11.773991 1.536020 14 C 3.033256 5.406526 6.925688 10.123526 2.553372 15 C 1.296797 4.929693 6.484666 8.868315 2.546306 16 C 5.508261 4.199759 4.379280 12.879340 2.574753 17 C 5.473651 3.651656 4.517669 12.162330 2.547829 18 C 1.379048 6.023125 7.795240 6.865111 4.408485 19 C 6.841121 5.095163 4.850953 14.178272 3.864487 20 C 6.813195 4.640984 4.975596 13.519016 3.842108 21 C 6.042140 2.199896 1.322903 12.284037 3.533338 22 C 2.313750 6.499834 7.978147 7.767717 4.790064 23 C 7.379492 5.254588 5.111330 14.444936 4.328791 24 C 2.457353 6.731571 8.659786 5.389628 5.511433 25 C 6.437511 1.321988 1.355175 11.788153 4.084863 26 C 3.735585 7.966091 9.809863 4.831766 6.814774 27 C 2.838818 6.452297 8.555149 4.833234 5.539408 28 C 4.872912 8.810326 10.734180 3.509116 7.906573 29 C 4.221542 7.463661 9.596501 3.510561 6.832794 30 C 5.068342 8.587453 10.637973 2.595271 7.915578 31 C 6.469702 9.717108 11.783326 1.159827 9.236666 32 H 3.327570 4.962342 5.977443 10.938611 2.141268 33 H 2.953629 2.718884 4.199690 9.349404 2.163696 34 H 3.978884 3.304609 3.917324 10.979132 2.197513 35 H 2.804707 5.331899 7.108635 9.339618 2.827952 36 H 4.066923 5.511170 6.830765 11.085373 2.770619 37 H 3.275111 6.411630 7.883360 10.192938 3.500308 38 H 3.765294 1.996138 4.086636 9.639112 1.934735 39 H 5.243141 3.552157 4.839653 11.457847 2.711172 40 H 7.577118 5.915350 5.373681 15.021292 4.726319 41 H 7.552837 5.227851 5.582024 13.926103 4.710898 42 H 6.366242 3.227668 2.152016 12.879492 3.923531 43 H 3.356132 7.347519 8.724731 7.732911 5.806321 44 H 7.160550 2.101074 2.149842 11.988126 4.924122 45 H 4.091036 8.424276 10.120917 5.633837 7.123534 46 H 2.468034 5.638072 7.807840 5.651741 4.735011 47 H 5.836210 9.791435 11.655571 3.490587 8.895307 48 H 4.853907 7.547485 9.735238 3.492850 7.144985 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909993 3.078112 0.000000 15 C 1.507329 2.897081 3.869496 2.494696 0.000000 16 C 3.169943 3.087171 1.393689 3.847568 4.491769 17 C 3.562865 3.641471 1.394819 3.623490 4.909772 18 C 3.672238 4.402780 5.887660 4.292493 2.217508 19 C 4.449366 4.387757 2.448824 4.869614 5.830852 20 C 4.740700 4.801023 2.438337 4.686304 6.165441 21 C 4.828558 2.528758 3.455041 6.032549 5.410088 22 C 3.915560 4.544754 6.179274 4.770779 2.436449 23 C 5.074580 5.075569 2.792875 5.197094 6.527616 24 C 4.939419 5.511982 7.017437 5.350467 3.585204 25 C 5.612332 3.474294 4.081732 6.530766 6.170851 26 C 6.159587 6.691771 8.323209 6.587699 4.722709 27 C 5.221373 5.696033 7.002983 5.436116 4.123587 28 C 7.352497 7.803624 9.419786 7.672016 5.972101 29 C 6.582599 6.965238 8.270771 6.703731 5.508379 30 C 7.535454 7.923758 9.398116 7.723670 6.301570 31 C 8.916111 9.246821 10.699517 9.037521 7.718825 32 H 1.093567 2.823435 2.632580 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180640 2.622265 34 H 2.744913 1.089057 2.864840 4.224336 3.064517 35 H 2.166401 4.186604 3.544981 1.090471 2.752860 36 H 2.171145 4.246145 2.707711 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223697 2.422518 2.716319 3.776986 3.753579 39 H 3.747121 3.882957 2.129605 3.621582 4.933988 40 H 5.163910 5.067190 3.424239 5.653256 6.474372 41 H 5.620682 5.709980 3.422457 5.386045 7.020785 42 H 4.985390 2.864713 3.750271 6.271226 5.563176 43 H 4.950675 5.415578 7.178692 5.814337 3.496194 44 H 6.468056 4.457379 4.879945 7.254390 7.021523 45 H 6.339449 6.911461 8.605121 6.862612 4.847034 46 H 4.575703 5.048177 6.140499 4.718303 3.721259 47 H 8.288941 8.730208 10.411786 8.629140 6.866646 48 H 7.048927 7.364344 8.505939 7.056885 6.141199 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627966 6.794394 0.000000 19 C 1.383786 2.782825 7.989661 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503141 4.153023 6.830211 4.224699 4.786062 22 C 6.652385 7.277874 1.367467 8.007324 8.547402 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896798 7.766724 1.475716 9.250553 9.139631 25 C 4.675777 4.180469 7.306993 5.288289 4.842664 26 C 9.120813 9.131345 2.510309 10.486274 10.498652 27 C 8.067672 7.524263 2.483249 9.374599 8.902695 28 C 10.308930 10.119096 3.780646 11.667214 11.499408 29 C 9.385737 8.689206 3.762904 10.674527 10.056102 30 C 10.429294 9.923379 4.269876 11.754471 11.300958 31 C 11.776650 11.142505 5.705296 13.086857 12.509683 32 H 2.753431 3.844325 4.310441 3.981216 4.814153 33 H 4.137565 4.473236 3.609988 5.461308 5.725486 34 H 2.924511 4.163909 4.685060 4.205068 5.162251 35 H 4.573154 3.832831 4.106378 5.595520 4.991236 36 H 3.389143 2.998904 5.355536 4.175110 3.850430 37 H 4.567135 4.625706 4.322654 5.534444 5.580569 38 H 3.998044 2.878851 4.908504 5.047149 4.192690 39 H 3.350037 1.083006 6.583924 3.865787 2.146102 40 H 2.151686 3.865191 8.644956 1.082420 3.409506 41 H 3.838781 2.163384 8.899945 3.399324 1.083099 42 H 3.403217 4.637615 7.079735 4.051969 5.151365 43 H 7.569216 8.314965 2.211930 8.913808 9.571535 44 H 5.560412 4.719847 8.034840 6.055919 5.273245 45 H 9.259949 9.533223 2.740588 10.625850 10.873237 46 H 7.289236 6.552381 2.671270 8.554092 7.922542 47 H 11.249154 11.154624 4.655520 12.615054 12.532641 48 H 9.710404 8.759418 4.630188 10.945415 10.094109 21 22 23 24 25 21 C 0.000000 22 C 6.879723 0.000000 23 C 4.794258 8.841029 0.000000 24 C 7.831682 2.538568 9.780702 0.000000 25 C 2.090242 7.712179 5.337703 8.008301 0.000000 26 C 8.956343 3.033330 11.088180 1.400292 9.210072 27 C 7.899079 3.763337 9.717083 1.400087 7.713735 28 C 9.984875 4.413439 12.185818 2.421514 10.026713 29 C 9.045046 4.946592 10.946909 2.421522 8.666585 30 C 10.026007 5.209402 12.123476 2.794359 9.781387 31 C 11.256992 6.620916 13.394930 4.229802 10.860542 32 H 4.832047 4.222210 4.842538 5.693605 5.970141 33 H 3.240698 3.837325 6.111861 4.603672 3.883706 34 H 2.645462 4.506832 5.150955 5.941781 4.135717 35 H 6.340953 4.877891 5.741591 4.913147 6.511711 36 H 6.021096 5.792350 4.342329 6.410443 6.494740 37 H 6.910493 4.659008 5.957931 5.393338 7.551697 38 H 3.707476 5.653484 5.091711 5.580992 3.188966 39 H 4.605844 7.257931 3.369882 7.385676 4.197508 40 H 4.711246 8.512577 2.161110 9.970308 6.014905 41 H 5.593940 9.417497 2.143793 9.809657 5.321466 42 H 1.080347 6.925074 4.875349 8.200755 3.149627 43 H 7.618099 1.079845 9.810923 2.943214 8.516115 44 H 3.134324 8.550977 5.900635 8.600375 1.080344 45 H 9.173207 2.746521 11.342642 2.161853 9.651715 46 H 7.210064 4.023728 8.801607 2.145956 6.906200 47 H 10.885140 5.077514 13.182006 3.404453 10.989035 48 H 9.312386 5.884860 11.087672 3.404658 8.695684 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805044 6.145933 8.074117 7.524361 8.389760 33 H 5.744752 4.810692 6.817069 6.047994 6.948014 34 H 7.008041 6.345502 8.214026 7.654699 8.499822 35 H 6.208005 4.753267 7.158069 5.933568 7.041445 36 H 7.668581 6.415691 8.736026 7.653724 8.731084 37 H 6.494393 5.650608 7.607808 6.897234 7.785089 38 H 6.940089 5.166847 7.779495 6.241401 7.477355 39 H 8.778627 6.965433 9.658686 8.037778 9.330830 40 H 11.148107 10.201858 12.377760 11.529006 12.553617 41 H 11.191360 9.445583 12.119490 10.520483 11.815853 42 H 9.257218 8.434495 10.368263 9.638387 10.542330 43 H 2.931365 4.299550 4.260164 5.300613 5.284873 44 H 9.805621 8.155470 10.514855 8.988990 10.142707 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261763 3.316124 0.000000 34 H 9.863778 2.595877 1.778730 0.000000 35 H 8.290716 3.058536 4.274442 4.726638 0.000000 36 H 10.018352 2.494292 4.741463 4.533668 1.776111 37 H 9.103975 2.475913 4.896142 4.856741 1.774528 38 H 8.643484 4.034869 2.566636 3.477956 3.475485 39 H 10.481068 4.297685 4.508463 4.620042 3.511444 40 H 13.912676 4.513628 6.141316 4.679870 6.473333 41 H 12.961104 5.788884 6.573285 6.162815 5.545004 42 H 11.821754 4.754466 3.634865 2.541872 6.739240 43 H 6.625171 5.158061 4.668445 5.281211 5.936030 44 H 11.126458 6.907394 4.773586 5.187333 7.119396 45 H 4.584070 6.830937 6.002455 7.062425 6.641839 46 H 4.598855 5.583473 4.264765 5.810349 3.948701 47 H 2.674809 8.949360 7.732885 9.072837 8.159122 48 H 2.675666 8.055527 6.498040 8.157926 6.177761 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975368 4.812362 0.000000 39 H 3.135358 4.678222 2.401712 0.000000 40 H 4.986882 6.192081 6.023746 4.948128 0.000000 41 H 4.510857 6.278307 4.741085 2.495395 4.297308 42 H 6.247474 7.042233 4.523976 5.261197 4.306514 43 H 6.831426 5.626113 6.641816 8.315986 9.351583 44 H 7.182068 8.308153 3.713295 4.573598 6.813159 45 H 7.950678 6.658838 7.493784 9.290994 11.200001 46 H 5.620721 5.092373 4.207776 5.937771 9.433582 47 H 9.705369 8.495273 8.826159 10.719883 13.288436 48 H 7.922208 7.343367 6.295818 8.002687 11.857126 41 42 43 44 45 41 H 0.000000 42 H 6.049608 0.000000 43 H 10.460687 7.595453 0.000000 44 H 5.553258 4.165320 9.357855 0.000000 45 H 11.635335 9.351983 2.297321 10.328865 0.000000 46 H 8.421686 7.814549 4.764750 7.318272 4.294074 47 H 13.172890 11.222021 4.718019 11.487193 2.455936 48 H 10.455788 9.999499 6.316575 8.894835 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833375 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6011026718 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5589637759 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3450 3027. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 1 cycles NFock= 1 Conv=0.94D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000330 -0.000002770 -0.000001823 2 9 0.000000260 -0.000001898 -0.000000426 3 9 -0.000000246 0.000001556 0.000000161 4 8 -0.000000245 0.000001256 0.000000406 5 7 0.000000195 -0.000000740 0.000002477 6 7 0.000000108 -0.000000307 -0.000001213 7 7 -0.000000286 0.000000238 0.000003321 8 7 0.000000121 -0.000000427 0.000004453 9 7 -0.000000170 0.000001729 -0.000000174 10 6 0.000000031 0.000000172 0.000000178 11 6 0.000000043 -0.000000343 -0.000001453 12 6 0.000000125 -0.000001026 0.000001212 13 6 -0.000000034 0.000000463 0.000000071 14 6 -0.000000158 0.000000936 -0.000002534 15 6 0.000000126 -0.000001000 -0.000001533 16 6 0.000000095 -0.000000569 -0.000000084 17 6 -0.000000313 0.000001947 0.000000331 18 6 0.000000155 -0.000001160 -0.000001412 19 6 -0.000000005 -0.000000228 -0.000000166 20 6 -0.000000334 0.000002313 0.000000404 21 6 0.000000295 -0.000001500 0.000003325 22 6 0.000000428 -0.000002690 -0.000001794 23 6 -0.000000114 0.000001216 0.000000148 24 6 0.000000001 -0.000000624 -0.000001167 25 6 0.000000201 0.000000516 0.000004586 26 6 0.000000189 -0.000001562 -0.000001582 27 6 -0.000000125 0.000000945 -0.000000437 28 6 0.000000169 -0.000000927 -0.000001342 29 6 -0.000000221 0.000001529 -0.000000196 30 6 -0.000000039 0.000000599 -0.000000645 31 6 -0.000000342 0.000001124 -0.000000322 32 1 0.000000144 -0.000001143 -0.000001829 33 1 0.000000175 -0.000001230 0.000001324 34 1 0.000000301 -0.000002102 0.000000833 35 1 -0.000000273 0.000001786 -0.000002237 36 1 -0.000000242 0.000001412 -0.000002550 37 1 -0.000000116 0.000000579 -0.000003641 38 1 -0.000000220 0.000001483 0.000001514 39 1 -0.000000368 0.000002765 0.000000558 40 1 0.000000155 -0.000001043 -0.000000315 41 1 -0.000000484 0.000003399 0.000000608 42 1 0.000000335 -0.000002382 0.000003011 43 1 0.000000505 -0.000003550 -0.000001788 44 1 -0.000000130 0.000001305 0.000005296 45 1 0.000000349 -0.000002554 -0.000001995 46 1 -0.000000190 0.000001475 -0.000000230 47 1 0.000000184 -0.000001504 -0.000001552 48 1 -0.000000367 0.000002538 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005296 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000834 RMS 0.000000170 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= 1.00D-11 DEPred=-1.41D-12 R=-7.11D+00 Trust test=-7.11D+00 RLast= 9.98D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00202 0.00302 0.00409 0.00509 0.00639 Eigenvalues --- 0.00906 0.01051 0.01251 0.01508 0.01529 Eigenvalues --- 0.01770 0.01865 0.01965 0.02098 0.02104 Eigenvalues --- 0.02153 0.02165 0.02192 0.02198 0.02210 Eigenvalues --- 0.02218 0.02219 0.02225 0.02252 0.02266 Eigenvalues --- 0.02275 0.02284 0.02312 0.02326 0.02495 Eigenvalues --- 0.02523 0.02761 0.02910 0.03205 0.03930 Eigenvalues --- 0.04993 0.05236 0.05423 0.05618 0.05651 Eigenvalues --- 0.05711 0.05923 0.06197 0.06452 0.07039 Eigenvalues --- 0.07928 0.08484 0.08685 0.09375 0.12500 Eigenvalues --- 0.14457 0.15251 0.15411 0.15945 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16043 0.16131 0.16137 0.16371 0.17192 Eigenvalues --- 0.17706 0.19853 0.20536 0.21986 0.22129 Eigenvalues --- 0.22823 0.23151 0.23308 0.24079 0.24141 Eigenvalues --- 0.24370 0.24772 0.24873 0.25012 0.25139 Eigenvalues --- 0.25515 0.25978 0.26071 0.26609 0.27838 Eigenvalues --- 0.28946 0.29326 0.29821 0.31357 0.32304 Eigenvalues --- 0.32770 0.33048 0.33964 0.34517 0.34547 Eigenvalues --- 0.34622 0.34685 0.34867 0.35135 0.35416 Eigenvalues --- 0.35481 0.35489 0.35536 0.35648 0.35661 Eigenvalues --- 0.35732 0.35851 0.36018 0.36082 0.36272 Eigenvalues --- 0.36721 0.40409 0.42015 0.42239 0.42605 Eigenvalues --- 0.43345 0.43632 0.44681 0.45949 0.46422 Eigenvalues --- 0.46721 0.47238 0.47632 0.47870 0.47918 Eigenvalues --- 0.48256 0.48996 0.49899 0.50245 0.52274 Eigenvalues --- 0.52585 0.53625 0.55086 0.56349 0.61358 Eigenvalues --- 0.64404 0.66496 1.28255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-9.55111507D-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: 0.07521 0.92479 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 -0.00000 0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 -0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 -0.00000 0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 -0.00000 0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 0.00000 -0.00000 0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 0.00000 -0.00000 2.56091 R15 2.19176 0.00000 0.00000 -0.00000 0.00000 2.19176 R16 2.94525 -0.00000 -0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 0.00000 0.00000 2.90266 R19 2.89528 -0.00000 0.00000 -0.00000 0.00000 2.89528 R20 2.84844 0.00000 -0.00000 0.00000 -0.00000 2.84844 R21 2.06654 0.00000 -0.00000 0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 0.00000 2.06302 R23 2.05802 -0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 0.00000 -0.00000 0.00000 0.00000 2.63583 R26 2.06069 0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 0.00000 2.06454 R29 2.61498 -0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 -0.00000 0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 -0.00000 0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 0.00000 -0.00000 0.00000 0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 0.00000 -0.00000 0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 0.00000 0.00000 2.64578 R42 2.04155 0.00000 -0.00000 0.00000 -0.00000 2.04155 R43 2.61830 0.00000 0.00000 -0.00000 0.00000 2.61830 R44 2.04917 0.00000 0.00000 -0.00000 0.00000 2.04917 R45 2.61912 -0.00000 -0.00000 0.00000 0.00000 2.61912 R46 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 -0.00000 -0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 -0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 -0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 -0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 -0.00000 0.00000 0.00000 1.87569 A3 2.09721 -0.00000 0.00000 -0.00000 0.00000 2.09721 A4 1.91070 -0.00000 -0.00000 0.00000 -0.00000 1.91070 A5 2.26821 0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 0.00000 0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 -0.00000 -0.00000 0.00000 0.00000 1.79082 A9 1.87538 -0.00000 -0.00000 0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 0.00000 -0.00000 0.00000 1.90163 A11 1.92960 0.00000 -0.00000 0.00000 -0.00000 1.92960 A12 1.92490 0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 -0.00000 0.00000 -0.00000 0.00000 1.91008 A14 1.92177 0.00000 -0.00000 0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 -0.00000 0.00000 -0.00000 1.94445 A16 1.95992 0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 0.00000 0.00000 -0.00000 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0.00299 -0.00000 -0.00000 0.00000 -0.00000 0.00299 D80 -3.13697 -0.00000 -0.00000 -0.00000 -0.00000 -3.13697 D81 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D82 -3.14092 0.00000 -0.00000 0.00000 0.00000 -3.14092 D83 3.13442 -0.00000 0.00000 -0.00000 -0.00000 3.13442 D84 -0.00711 -0.00000 -0.00000 0.00000 -0.00000 -0.00711 D85 0.00341 -0.00000 -0.00000 0.00000 -0.00000 0.00341 D86 -3.12311 0.00000 -0.00000 0.00000 0.00000 -3.12310 D87 3.13051 -0.00000 -0.00000 0.00000 -0.00000 3.13050 D88 0.00399 0.00000 0.00000 -0.00000 0.00000 0.00399 D89 -2.92814 0.00000 0.00000 -0.00000 0.00000 -2.92814 D90 0.21515 0.00000 0.00000 -0.00000 0.00000 0.21515 D91 0.22847 0.00000 0.00000 -0.00000 0.00000 0.22847 D92 -2.91142 0.00000 0.00000 -0.00000 0.00000 -2.91142 D93 -3.14144 -0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00069 -0.00000 -0.00000 0.00000 -0.00000 0.00069 D95 -0.00150 0.00000 -0.00000 0.00000 0.00000 -0.00150 D96 3.14063 0.00000 -0.00000 0.00000 0.00000 3.14063 D97 3.13973 0.00000 -0.00000 0.00000 0.00000 3.13973 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13912 -0.00000 0.00000 -0.00000 0.00000 3.13912 D101 -3.13027 -0.00000 0.00000 -0.00000 0.00000 -3.13027 D102 0.02489 0.00000 0.00000 0.00000 0.00000 0.02489 D103 0.00963 -0.00000 0.00000 -0.00000 0.00000 0.00963 D104 -3.11839 0.00000 0.00000 0.00000 0.00000 -3.11839 D105 3.13232 -0.00000 -0.00000 -0.00000 -0.00000 3.13232 D106 -0.00718 0.00000 -0.00000 0.00000 -0.00000 -0.00718 D107 -0.00762 -0.00000 0.00000 -0.00000 -0.00000 -0.00762 D108 3.13607 0.00000 -0.00000 0.00000 -0.00000 3.13607 D109 -0.00514 0.00000 -0.00000 0.00000 -0.00000 -0.00514 D110 -3.13997 0.00000 -0.00000 0.00000 -0.00000 -3.13997 D111 3.12309 0.00000 -0.00000 0.00000 -0.00000 3.12309 D112 -0.01174 -0.00000 -0.00000 -0.00000 -0.00000 -0.01174 D113 0.00116 0.00000 -0.00000 0.00000 -0.00000 0.00116 D114 -3.13860 0.00000 -0.00000 0.00000 -0.00000 -3.13860 D115 3.14063 -0.00000 0.00000 -0.00000 0.00000 3.14063 D116 0.00088 -0.00000 0.00000 -0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 -0.00000 0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 -0.00000 0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.468644D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708880 2.595366 2 9 0 -3.549896 -0.981865 1.771365 3 9 0 -6.992979 -0.952895 -1.393266 4 8 0 -0.814895 0.231193 -1.270369 5 7 0 -2.111724 2.017694 0.699429 6 7 0 1.553705 -1.055948 0.250853 7 7 0 -1.843992 2.724642 -0.423029 8 7 0 -3.651460 3.571102 0.626982 9 7 0 8.626128 1.001730 -1.667482 10 6 0 -1.512631 -0.224616 -0.138027 11 6 0 -0.879757 -1.584677 0.284826 12 6 0 -1.359976 0.815569 0.999487 13 6 0 -2.998399 -0.432619 -0.467548 14 6 0 -0.817424 -2.562694 -0.892872 15 6 0 0.487348 -1.413740 0.896258 16 6 0 -3.943221 -0.796312 0.490266 17 6 0 -3.470655 -0.255251 -1.767946 18 6 0 2.655983 -0.987365 1.076717 19 6 0 -5.286857 -0.977080 0.213085 20 6 0 -4.810291 -0.426556 -2.099265 21 6 0 -3.195484 2.528526 1.301660 22 6 0 2.413457 -1.305272 2.384418 23 6 0 -5.696582 -0.784503 -1.096940 24 6 0 3.950456 -0.574592 0.500786 25 6 0 -2.794215 3.643729 -0.420087 26 6 0 5.148904 -0.723974 1.209464 27 6 0 3.985164 -0.018175 -0.783519 28 6 0 6.353260 -0.318267 0.657506 29 6 0 5.184382 0.389007 -1.346556 30 6 0 6.374171 0.241660 -0.625171 31 6 0 7.619619 0.661821 -1.202078 32 1 0 -1.533294 -2.001976 1.055955 33 1 0 -0.304791 1.077918 1.097329 34 1 0 -1.724108 0.427694 1.949754 35 1 0 -0.155897 -2.177031 -1.669256 36 1 0 -1.812402 -2.713210 -1.318437 37 1 0 -0.436372 -3.529176 -0.554812 38 1 0 -1.006734 1.179328 -1.369372 39 1 0 -2.756419 0.018043 -2.534809 40 1 0 -5.984387 -1.255949 0.992390 41 1 0 -5.164706 -0.286469 -3.113105 42 1 0 -3.603697 2.118389 2.213965 43 1 0 3.097933 -1.312032 3.219590 44 1 0 -2.863450 4.390510 -1.197691 45 1 0 5.150330 -1.171952 2.196978 46 1 0 3.058049 0.092324 -1.333325 47 1 0 7.277073 -0.438577 1.211713 48 1 0 5.203450 0.821590 -2.340407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446698 0.000000 3 F 8.750548 4.676596 0.000000 4 O 4.602671 4.266602 6.291731 0.000000 5 N 5.071719 3.494959 6.085262 2.958623 0.000000 6 N 2.560235 5.325805 8.703996 3.095338 4.804567 7 N 5.961694 4.632890 6.401382 2.827422 1.353280 8 N 7.155690 4.695683 5.976094 4.775043 2.188404 9 N 9.349482 12.806869 15.743324 9.480736 11.042460 10 C 3.851527 2.893035 5.669235 1.405986 2.467428 11 C 2.835342 3.114936 6.370763 2.391699 3.829715 12 C 3.661864 2.936378 6.370515 2.406420 1.449229 13 C 5.012731 2.370349 4.133316 2.419268 2.855181 14 C 3.921932 4.130809 6.401509 2.819276 5.019023 15 C 1.745798 4.153513 7.836426 3.015943 4.309136 16 C 5.232020 1.352905 3.587928 3.733902 3.364039 17 C 6.248243 3.613997 3.610243 2.745409 3.619518 18 C 2.534929 6.244638 9.960144 4.363564 5.648342 19 C 6.539250 2.333515 2.343459 4.864052 4.391659 20 C 7.395920 4.108375 2.353634 4.133145 4.592310 21 C 5.938545 3.559364 5.814111 4.190498 1.340958 22 C 1.716104 6.003500 10.142786 5.112774 5.861617 23 C 7.494041 3.588090 1.340451 4.989247 4.891877 24 C 3.982462 7.618105 11.112574 5.147315 6.596168 25 C 7.097034 5.173938 6.301242 4.035602 2.088803 26 C 4.707764 8.720743 12.419820 6.529075 7.777763 27 C 4.968323 8.014566 11.034722 4.831126 6.596661 28 C 6.081623 9.987670 13.517785 7.443189 8.781482 29 C 6.286884 9.374878 12.251163 6.001836 7.750602 30 C 6.760762 10.282388 13.442381 7.217968 8.770363 31 C 8.192099 11.674808 14.702784 8.445776 10.007655 32 H 2.776648 2.370470 6.075148 3.303774 4.076695 33 H 3.337929 3.902274 7.420183 2.565764 2.075214 34 H 3.338714 2.313478 6.390838 3.351786 2.059529 35 H 4.386684 4.978507 6.951285 2.528425 5.199196 36 H 4.789369 3.945038 5.471991 3.109155 5.151973 37 H 3.829587 4.646927 7.094316 3.846515 5.928549 38 H 5.213282 4.582866 6.354688 0.972400 2.490742 39 H 6.454326 4.491387 4.493804 2.326748 3.856751 40 H 6.945962 2.570733 2.607769 5.835693 5.079378 41 H 8.348581 5.191265 2.597027 4.752315 5.400488 42 H 5.815976 3.132150 5.825130 4.845566 2.128366 43 H 2.453221 6.811754 11.101077 6.152357 6.676737 44 H 8.044324 6.176480 6.755977 4.637001 3.129602 45 H 4.442049 8.712704 12.664825 7.040968 8.071798 46 H 4.895417 7.379562 10.105406 3.875945 5.879260 47 H 6.783432 10.855028 14.514986 8.490541 9.718293 48 H 7.107693 9.837693 12.361179 6.141175 8.011432 6 7 8 9 10 6 N 0.000000 7 N 5.127507 0.000000 8 N 6.974583 2.255207 0.000000 9 N 7.611387 10.683656 12.751683 0.000000 10 C 3.200743 2.981468 4.423495 10.326548 0.000000 11 C 2.490471 4.472253 5.863572 10.043050 1.558557 12 C 3.542960 2.429482 3.603141 10.337778 1.548945 13 C 4.650408 3.361984 4.201698 11.773990 1.536020 14 C 3.033256 5.406526 6.925690 10.123528 2.553372 15 C 1.296797 4.929693 6.484666 8.868315 2.546306 16 C 5.508260 4.199760 4.379284 12.879339 2.574754 17 C 5.473651 3.651656 4.517671 12.162329 2.547829 18 C 1.379048 6.023124 7.795238 6.865111 4.408485 19 C 6.841121 5.095165 4.850958 14.178271 3.864487 20 C 6.813195 4.640985 4.975599 13.519016 3.842108 21 C 6.042139 2.199896 1.322903 12.284031 3.533339 22 C 2.313750 6.499834 7.978147 7.767717 4.790065 23 C 7.379491 5.254589 5.111334 14.444936 4.328791 24 C 2.457353 6.731568 8.659783 5.389628 5.511432 25 C 6.437509 1.321988 1.355175 11.788146 4.084863 26 C 3.735585 7.966090 9.809861 4.831766 6.814774 27 C 2.838818 6.452291 8.555142 4.833234 5.539407 28 C 4.872911 8.810323 10.734177 3.509115 7.906572 29 C 4.221543 7.463654 9.596493 3.510561 6.832793 30 C 5.068342 8.587448 10.637967 2.595271 7.915577 31 C 6.469702 9.717103 11.783319 1.159827 9.236665 32 H 3.327570 4.962343 5.977445 10.938611 2.141268 33 H 2.953627 2.718884 4.199689 9.349401 2.163696 34 H 3.978883 3.304609 3.917324 10.979130 2.197512 35 H 2.804708 5.331899 7.108636 9.339619 2.827952 36 H 4.066924 5.511170 6.830767 11.085374 2.770619 37 H 3.275112 6.411630 7.883361 10.192941 3.500308 38 H 3.765293 1.996137 4.086636 9.639110 1.934735 39 H 5.243142 3.552157 4.839654 11.457847 2.711172 40 H 7.577118 5.915352 5.373686 15.021291 4.726319 41 H 7.552837 5.227852 5.582026 13.926104 4.710898 42 H 6.366241 3.227668 2.152016 12.879486 3.923531 43 H 3.356132 7.347519 8.724730 7.732911 5.806321 44 H 7.160547 2.101074 2.149842 11.988117 4.924123 45 H 4.091036 8.424276 10.120917 5.633837 7.123535 46 H 2.468035 5.638063 7.807831 5.651741 4.735009 47 H 5.836210 9.791434 11.655569 3.490587 8.895307 48 H 4.853907 7.547476 9.735227 3.492850 7.144983 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909993 3.078112 0.000000 15 C 1.507329 2.897081 3.869496 2.494696 0.000000 16 C 3.169943 3.087171 1.393689 3.847568 4.491769 17 C 3.562865 3.641471 1.394819 3.623491 4.909773 18 C 3.672238 4.402779 5.887660 4.292493 2.217508 19 C 4.449366 4.387758 2.448824 4.869615 5.830852 20 C 4.740700 4.801022 2.438337 4.686305 6.165441 21 C 4.828559 2.528758 3.455042 6.032550 5.410088 22 C 3.915560 4.544755 6.179274 4.770779 2.436449 23 C 5.074581 5.075569 2.792875 5.197095 6.527616 24 C 4.939419 5.511981 7.017436 5.350468 3.585204 25 C 5.612333 3.474294 4.081734 6.530767 6.170851 26 C 6.159587 6.691771 8.323209 6.587699 4.722709 27 C 5.221373 5.696030 7.002982 5.436119 4.123587 28 C 7.352497 7.803623 9.419785 7.672016 5.972101 29 C 6.582599 6.965234 8.270770 6.703734 5.508379 30 C 7.535454 7.923756 9.398115 7.723671 6.301570 31 C 8.916111 9.246818 10.699516 9.037522 7.718825 32 H 1.093567 2.823436 2.632580 2.150535 2.110572 33 H 2.842562 1.091703 3.462093 4.180640 2.622265 34 H 2.744913 1.089057 2.864840 4.224336 3.064517 35 H 2.166401 4.186604 3.544982 1.090471 2.752860 36 H 2.171145 4.246145 2.707711 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223696 2.422518 2.716319 3.776985 3.753579 39 H 3.747121 3.882956 2.129605 3.621583 4.933988 40 H 5.163909 5.067190 3.424239 5.653256 6.474372 41 H 5.620682 5.709980 3.422457 5.386046 7.020786 42 H 4.985391 2.864713 3.750272 6.271227 5.563176 43 H 4.950675 5.415578 7.178692 5.814337 3.496194 44 H 6.468057 4.457379 4.879948 7.254391 7.021523 45 H 6.339449 6.911462 8.605121 6.862610 4.847034 46 H 4.575703 5.048172 6.140497 4.718306 3.721260 47 H 8.288941 8.730208 10.411786 8.629139 6.866646 48 H 7.048928 7.364339 8.505938 7.056888 6.141199 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627966 6.794395 0.000000 19 C 1.383786 2.782825 7.989661 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503144 4.153024 6.830209 4.224702 4.786063 22 C 6.652384 7.277874 1.367467 8.007324 8.547403 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896797 7.766724 1.475716 9.250552 9.139631 25 C 4.675780 4.180471 7.306991 5.288293 4.842667 26 C 9.120812 9.131345 2.510309 10.486274 10.498652 27 C 8.067671 7.524263 2.483249 9.374598 8.902695 28 C 10.308929 10.119096 3.780646 11.667213 11.499408 29 C 9.385735 8.689206 3.762904 10.674527 10.056102 30 C 10.429293 9.923379 4.269876 11.754470 11.300958 31 C 11.776649 11.142505 5.705296 13.086856 12.509683 32 H 2.753431 3.844325 4.310441 3.981216 4.814153 33 H 4.137565 4.473236 3.609987 5.461308 5.725486 34 H 2.924511 4.163909 4.685059 4.205067 5.162250 35 H 4.573155 3.832832 4.106378 5.595520 4.991237 36 H 3.389143 2.998904 5.355537 4.175111 3.850430 37 H 4.567135 4.625706 4.322655 5.534444 5.580569 38 H 3.998045 2.878851 4.908504 5.047149 4.192690 39 H 3.350037 1.083006 6.583924 3.865787 2.146103 40 H 2.151686 3.865191 8.644955 1.082420 3.409506 41 H 3.838781 2.163384 8.899946 3.399324 1.083099 42 H 3.403219 4.637616 7.079734 4.051972 5.151366 43 H 7.569216 8.314965 2.211930 8.913808 9.571535 44 H 5.560416 4.719849 8.034838 6.055923 5.273248 45 H 9.259948 9.533224 2.740588 10.625850 10.873237 46 H 7.289235 6.552380 2.671270 8.554091 7.922542 47 H 11.249154 11.154624 4.655520 12.615054 12.532641 48 H 9.710403 8.759418 4.630188 10.945414 10.094109 21 22 23 24 25 21 C 0.000000 22 C 6.879723 0.000000 23 C 4.794261 8.841029 0.000000 24 C 7.831679 2.538568 9.780702 0.000000 25 C 2.090242 7.712179 5.337706 8.008297 0.000000 26 C 8.956342 3.033330 11.088180 1.400292 9.210070 27 C 7.899073 3.763337 9.717083 1.400087 7.713727 28 C 9.984872 4.413439 12.185818 2.421514 10.026710 29 C 9.045039 4.946591 10.946909 2.421522 8.666577 30 C 10.026002 5.209402 12.123475 2.794359 9.781381 31 C 11.256987 6.620916 13.394929 4.229802 10.860535 32 H 4.832048 4.222210 4.842538 5.693605 5.970143 33 H 3.240698 3.837325 6.111861 4.603670 3.883705 34 H 2.645462 4.506833 5.150954 5.941780 4.135717 35 H 6.340954 4.877891 5.741591 4.913148 6.511711 36 H 6.021098 5.792350 4.342330 6.410444 6.494741 37 H 6.910495 4.659007 5.957931 5.393339 7.551697 38 H 3.707475 5.653484 5.091711 5.580991 3.188965 39 H 4.605844 7.257932 3.369882 7.385676 4.197508 40 H 4.711250 8.512577 2.161110 9.970307 6.014910 41 H 5.593941 9.417498 2.143793 9.809657 5.321468 42 H 1.080347 6.925074 4.875351 8.200753 3.149627 43 H 7.618099 1.079845 9.810923 2.943214 8.516115 44 H 3.134324 8.550976 5.900640 8.600371 1.080344 45 H 9.173208 2.746521 11.342642 2.161853 9.651715 46 H 7.210056 4.023727 8.801607 2.145956 6.906191 47 H 10.885139 5.077514 13.182006 3.404453 10.989032 48 H 9.312378 5.884860 11.087671 3.404658 8.695673 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805043 6.145934 8.074117 7.524362 8.389760 33 H 5.744752 4.810688 6.817068 6.047990 6.948011 34 H 7.008042 6.345499 8.214026 7.654696 8.499821 35 H 6.208004 4.753270 7.158069 5.933571 7.041446 36 H 7.668581 6.415693 8.736025 7.653727 8.731085 37 H 6.494392 5.650611 7.607808 6.897238 7.785091 38 H 6.940089 5.166844 7.779495 6.241398 7.477353 39 H 8.778627 6.965433 9.658686 8.037778 9.330830 40 H 11.148107 10.201857 12.377759 11.529004 12.553616 41 H 11.191360 9.445584 12.119490 10.520483 11.815854 42 H 9.257217 8.434490 10.368261 9.638381 10.542326 43 H 2.931365 4.299549 4.260164 5.300612 5.284872 44 H 9.805619 8.155462 10.514851 8.988981 10.142701 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261760 3.316124 0.000000 34 H 9.863777 2.595878 1.778730 0.000000 35 H 8.290717 3.058536 4.274442 4.726638 0.000000 36 H 10.018353 2.494292 4.741463 4.533668 1.776111 37 H 9.103977 2.475913 4.896141 4.856741 1.774528 38 H 8.643482 4.034869 2.566636 3.477955 3.475485 39 H 10.481068 4.297685 4.508463 4.620041 3.511445 40 H 13.912675 4.513627 6.141316 4.679870 6.473334 41 H 12.961104 5.788884 6.573285 6.162814 5.545005 42 H 11.821749 4.754468 3.634864 2.541872 6.739241 43 H 6.625171 5.158061 4.668445 5.281212 5.936030 44 H 11.126450 6.907395 4.773585 5.187333 7.119397 45 H 4.584070 6.830937 6.002457 7.062427 6.641837 46 H 4.598855 5.583474 4.264759 5.810344 3.948705 47 H 2.674809 8.949360 7.732884 9.072838 8.159121 48 H 2.675666 8.055527 6.498034 8.157922 6.177765 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975367 4.812362 0.000000 39 H 3.135358 4.678223 2.401712 0.000000 40 H 4.986882 6.192081 6.023746 4.948128 0.000000 41 H 4.510858 6.278308 4.741085 2.495395 4.297308 42 H 6.247476 7.042235 4.523976 5.261197 4.306517 43 H 6.831426 5.626113 6.641817 8.315987 9.351583 44 H 7.182069 8.308154 3.713295 4.573599 6.813164 45 H 7.950677 6.658835 7.493785 9.290994 11.200000 46 H 5.620724 5.092379 4.207772 5.937771 9.433581 47 H 9.705369 8.495272 8.826159 10.719883 13.288436 48 H 7.922211 7.343372 6.295814 8.002687 11.857125 41 42 43 44 45 41 H 0.000000 42 H 6.049609 0.000000 43 H 10.460688 7.595453 0.000000 44 H 5.553262 4.165320 9.357854 0.000000 45 H 11.635335 9.351985 2.297322 10.328864 0.000000 46 H 8.421686 7.814542 4.764749 7.318262 4.294074 47 H 13.172890 11.222020 4.718019 11.487190 2.455936 48 H 10.455788 9.999491 6.316574 8.894823 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833373 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6010687762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5589298877 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1373 392. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2778 2500. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 1 cycles NFock= 1 Conv=0.82D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000396 -0.000002756 -0.000001872 2 9 0.000000246 -0.000001903 -0.000000405 3 9 -0.000000225 0.000001531 0.000000133 4 8 -0.000000195 0.000001347 0.000000454 5 7 0.000000188 -0.000000709 0.000002831 6 7 0.000000023 -0.000000373 -0.000001327 7 7 0.000000089 0.000000626 0.000003301 8 7 0.000000015 -0.000000896 0.000004454 9 7 -0.000000233 0.000001569 -0.000000201 10 6 -0.000000011 0.000000127 0.000000095 11 6 0.000000035 -0.000000347 -0.000001479 12 6 0.000000214 -0.000001114 0.000001192 13 6 -0.000000068 0.000000505 0.000000104 14 6 -0.000000161 0.000000959 -0.000002540 15 6 0.000000118 -0.000000994 -0.000001482 16 6 0.000000085 -0.000000537 -0.000000155 17 6 -0.000000273 0.000001937 0.000000370 18 6 0.000000175 -0.000001200 -0.000001336 19 6 0.000000032 -0.000000228 -0.000000135 20 6 -0.000000309 0.000002301 0.000000380 21 6 0.000000183 -0.000001386 0.000003225 22 6 0.000000343 -0.000002619 -0.000001668 23 6 -0.000000169 0.000001216 0.000000166 24 6 0.000000092 -0.000000584 -0.000001122 25 6 -0.000000117 0.000000518 0.000004529 26 6 0.000000180 -0.000001240 -0.000001413 27 6 -0.000000106 0.000000684 -0.000000611 28 6 0.000000083 -0.000000717 -0.000001168 29 6 -0.000000187 0.000001239 -0.000000367 30 6 -0.000000110 0.000000561 -0.000000633 31 6 -0.000000150 0.000001269 -0.000000374 32 1 0.000000146 -0.000001145 -0.000001832 33 1 0.000000188 -0.000001191 0.000001306 34 1 0.000000324 -0.000002108 0.000000834 35 1 -0.000000281 0.000001786 -0.000002227 36 1 -0.000000230 0.000001414 -0.000002548 37 1 -0.000000115 0.000000578 -0.000003648 38 1 -0.000000214 0.000001455 0.000001536 39 1 -0.000000374 0.000002762 0.000000555 40 1 0.000000147 -0.000001044 -0.000000325 41 1 -0.000000483 0.000003390 0.000000592 42 1 0.000000393 -0.000002397 0.000002921 43 1 0.000000493 -0.000003536 -0.000001803 44 1 -0.000000143 0.000001283 0.000005280 45 1 0.000000324 -0.000002381 -0.000001944 46 1 -0.000000197 0.000001340 -0.000000299 47 1 0.000000183 -0.000001368 -0.000001491 48 1 -0.000000346 0.000002382 0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005280 RMS 0.000001446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000675 RMS 0.000000152 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= 1.09D-11 DEPred=-1.47D-11 R=-7.43D-01 Trust test=-7.43D-01 RLast= 8.54D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00202 0.00302 0.00409 0.00509 0.00639 Eigenvalues --- 0.00906 0.01051 0.01251 0.01508 0.01529 Eigenvalues --- 0.01770 0.01865 0.01965 0.02098 0.02104 Eigenvalues --- 0.02153 0.02165 0.02192 0.02198 0.02210 Eigenvalues --- 0.02218 0.02219 0.02225 0.02252 0.02266 Eigenvalues --- 0.02275 0.02284 0.02312 0.02326 0.02495 Eigenvalues --- 0.02523 0.02761 0.02910 0.03205 0.03930 Eigenvalues --- 0.04993 0.05236 0.05423 0.05618 0.05651 Eigenvalues --- 0.05711 0.05923 0.06197 0.06452 0.07039 Eigenvalues --- 0.07928 0.08484 0.08685 0.09375 0.12500 Eigenvalues --- 0.14457 0.15251 0.15411 0.15945 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16043 0.16131 0.16137 0.16371 0.17192 Eigenvalues --- 0.17706 0.19853 0.20536 0.21986 0.22129 Eigenvalues --- 0.22823 0.23151 0.23308 0.24079 0.24141 Eigenvalues --- 0.24370 0.24772 0.24873 0.25012 0.25139 Eigenvalues --- 0.25515 0.25978 0.26071 0.26609 0.27838 Eigenvalues --- 0.28946 0.29326 0.29821 0.31357 0.32304 Eigenvalues --- 0.32770 0.33048 0.33964 0.34517 0.34547 Eigenvalues --- 0.34622 0.34685 0.34867 0.35135 0.35416 Eigenvalues --- 0.35481 0.35489 0.35536 0.35648 0.35661 Eigenvalues --- 0.35732 0.35851 0.36018 0.36082 0.36272 Eigenvalues --- 0.36721 0.40409 0.42015 0.42239 0.42605 Eigenvalues --- 0.43345 0.43632 0.44681 0.45949 0.46422 Eigenvalues --- 0.46721 0.47238 0.47632 0.47870 0.47918 Eigenvalues --- 0.48256 0.48996 0.49899 0.50245 0.52274 Eigenvalues --- 0.52585 0.53625 0.55086 0.56349 0.61358 Eigenvalues --- 0.64404 0.66496 1.28255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-7.43232461D-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: 0.57392 0.42608 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 -0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 -0.00000 0.00000 0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 -0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 -0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 -0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 -0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 -0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 0.00000 0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 -0.00000 0.00000 0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 -0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 0.00000 0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 -0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 0.00000 -0.00000 0.00000 0.00000 2.64578 R42 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 0.00000 0.00000 2.61830 R44 2.04917 -0.00000 -0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 0.00000 -0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 0.00000 0.00000 -0.00000 0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 -0.00000 -0.00000 0.00000 0.00000 1.56136 A2 1.87569 -0.00000 -0.00000 0.00000 0.00000 1.87569 A3 2.09721 0.00000 -0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 -0.00000 0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 -0.00000 -0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 0.00000 0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 -0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 0.00000 -0.00000 0.00000 0.00000 1.90163 A11 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 0.00000 -0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A15 1.94445 0.00000 0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 -0.00000 0.00000 0.00000 0.00000 1.95993 A17 1.85630 -0.00000 -0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 0.00000 0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 0.00000 -0.00000 0.00000 0.00000 1.93250 A22 1.89715 0.00000 0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 -0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 0.00000 -0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 -0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 0.00000 0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 0.00000 -0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 0.00000 -0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A31 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 -0.00000 -0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 -0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 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0.00000 1.92810 A55 2.14125 -0.00000 -0.00000 -0.00000 -0.00000 2.14125 A56 2.21382 -0.00000 0.00000 0.00000 0.00000 2.21382 A57 1.92114 -0.00000 0.00000 0.00000 0.00000 1.92114 A58 2.11133 0.00000 -0.00000 -0.00000 -0.00000 2.11133 A59 2.25062 0.00000 0.00000 0.00000 0.00000 2.25062 A60 2.06846 0.00000 -0.00000 0.00000 -0.00000 2.06846 A61 2.08445 -0.00000 0.00000 -0.00000 -0.00000 2.08445 A62 2.13027 0.00000 -0.00000 0.00000 0.00000 2.13027 A63 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A64 2.08392 0.00000 -0.00000 0.00000 0.00000 2.08392 A65 2.07764 0.00000 -0.00000 0.00000 -0.00000 2.07764 A66 2.00330 0.00000 0.00000 0.00000 0.00000 2.00330 A67 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A68 2.15632 -0.00000 -0.00000 -0.00000 -0.00000 2.15632 A69 2.10725 0.00000 0.00000 -0.00000 0.00000 2.10725 A70 2.10143 -0.00000 0.00000 0.00000 0.00000 2.10143 A71 2.07443 0.00000 -0.00000 -0.00000 -0.00000 2.07443 A72 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A73 2.07690 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.066681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758890 -1.708845 2.595375 2 9 0 -3.549903 -0.981883 1.771358 3 9 0 -6.992967 -0.952923 -1.393294 4 8 0 -0.814895 0.231218 -1.270354 5 7 0 -2.111750 2.017701 0.699444 6 7 0 1.553711 -1.055930 0.250857 7 7 0 -1.844015 2.724659 -0.423006 8 7 0 -3.651509 3.571087 0.626986 9 7 0 8.626151 1.001658 -1.667509 10 6 0 -1.512634 -0.224601 -0.138018 11 6 0 -0.879751 -1.584659 0.284835 12 6 0 -1.359993 0.815582 0.999502 13 6 0 -2.998398 -0.432615 -0.467548 14 6 0 -0.817414 -2.562675 -0.892864 15 6 0 0.487353 -1.413715 0.896265 16 6 0 -3.943222 -0.796325 0.490257 17 6 0 -3.470648 -0.255240 -1.767947 18 6 0 2.655990 -0.987347 1.076719 19 6 0 -5.286854 -0.977104 0.213068 20 6 0 -4.810280 -0.426556 -2.099276 21 6 0 -3.195526 2.528513 1.301664 22 6 0 2.413464 -1.305243 2.384423 23 6 0 -5.696574 -0.784521 -1.096959 24 6 0 3.950465 -0.574588 0.500784 25 6 0 -2.794251 3.643732 -0.420071 26 6 0 5.148913 -0.723980 1.209459 27 6 0 3.985176 -0.018177 -0.783524 28 6 0 6.353273 -0.318291 0.657496 29 6 0 5.184397 0.388988 -1.346566 30 6 0 6.374186 0.241629 -0.625184 31 6 0 7.619639 0.661769 -1.202099 32 1 0 -1.533285 -2.001961 1.055963 33 1 0 -0.304811 1.077940 1.097349 34 1 0 -1.724125 0.427700 1.949765 35 1 0 -0.155891 -2.177007 -1.669250 36 1 0 -1.812392 -2.713196 -1.318428 37 1 0 -0.436355 -3.529154 -0.554805 38 1 0 -1.006739 1.179352 -1.369354 39 1 0 -2.756411 0.018067 -2.534804 40 1 0 -5.984386 -1.255987 0.992366 41 1 0 -5.164691 -0.286464 -3.113116 42 1 0 -3.603743 2.118366 2.213962 43 1 0 3.097940 -1.312002 3.219594 44 1 0 -2.863488 4.390516 -1.197672 45 1 0 5.150337 -1.171954 2.196976 46 1 0 3.058061 0.092330 -1.333327 47 1 0 7.277086 -0.438610 1.211700 48 1 0 5.203468 0.821565 -2.340420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446703 0.000000 3 F 8.750553 4.676596 0.000000 4 O 4.602663 4.266602 6.291730 0.000000 5 N 5.071713 3.494966 6.085264 2.958625 0.000000 6 N 2.560236 5.325812 8.703996 3.095340 4.804586 7 N 5.961686 4.632897 6.401388 2.827425 1.353280 8 N 7.155687 4.695683 5.976080 4.775039 2.188405 9 N 9.349482 12.806893 15.743329 9.480752 11.042524 10 C 3.851524 2.893035 5.669235 1.405986 2.467429 11 C 2.835342 3.114932 6.370762 2.391699 3.829715 12 C 3.661858 2.936383 6.370516 2.406420 1.449229 13 C 5.012732 2.370349 4.133316 2.419268 2.855182 14 C 3.921935 4.130796 6.401498 2.819280 5.019023 15 C 1.745798 4.153516 7.836427 3.015940 4.309140 16 C 5.232024 1.352905 3.587928 3.733902 3.364044 17 C 6.248244 3.613997 3.610243 2.745408 3.619515 18 C 2.534929 6.244650 9.960146 4.363565 5.648362 19 C 6.539255 2.333515 2.343459 4.864052 4.391663 20 C 7.395923 4.108375 2.353634 4.133144 4.592308 21 C 5.938543 3.559364 5.814100 4.190495 1.340958 22 C 1.716103 6.003512 10.142791 5.112770 5.861628 23 C 7.494046 3.588090 1.340451 4.989246 4.891879 24 C 3.982462 7.618121 11.112577 5.147321 6.596202 25 C 7.097028 5.173942 6.301239 4.035601 2.088803 26 C 4.707763 8.720759 12.419823 6.529081 7.777799 27 C 4.968323 8.014584 11.034726 4.831137 6.596704 28 C 6.081623 9.987689 13.517788 7.443198 8.781528 29 C 6.286885 9.374899 12.251167 6.001850 7.750653 30 C 6.760762 10.282409 13.442385 7.217981 8.770416 31 C 8.192099 11.674831 14.702789 8.445792 10.007714 32 H 2.776648 2.370463 6.075151 3.303774 4.076691 33 H 3.337920 3.902278 7.420184 2.565763 2.075213 34 H 3.338712 2.313485 6.390842 3.351787 2.059529 35 H 4.386687 4.978496 6.951269 2.528429 5.199199 36 H 4.789371 3.945018 5.471976 3.109162 5.151972 37 H 3.829592 4.646913 7.094306 3.846518 5.928549 38 H 5.213272 4.582868 6.354690 0.972400 2.490744 39 H 6.454324 4.491387 4.493804 2.326746 3.856746 40 H 6.945969 2.570734 2.607768 5.835693 5.079384 41 H 8.348584 5.191265 2.597027 4.752313 5.400485 42 H 5.815977 3.132146 5.825114 4.845561 2.128366 43 H 2.453220 6.811768 11.101085 6.152353 6.676747 44 H 8.044316 6.176485 6.755976 4.637000 3.129602 45 H 4.442047 8.712718 12.664827 7.040971 8.071828 46 H 4.895419 7.379579 10.105410 3.875958 5.879300 47 H 6.783431 10.855047 14.514990 8.490550 9.718339 48 H 7.107694 9.837715 12.361184 6.141193 8.011487 6 7 8 9 10 6 N 0.000000 7 N 5.127523 0.000000 8 N 6.974602 2.255207 0.000000 9 N 7.611387 10.683721 12.751769 0.000000 10 C 3.200750 2.981471 4.423490 10.326568 0.000000 11 C 2.490471 4.472255 5.863567 10.043050 1.558557 12 C 3.542978 2.429482 3.603141 10.337826 1.548945 13 C 4.650411 3.361988 4.201688 11.774005 1.536019 14 C 3.033251 5.406530 6.925682 10.123511 2.553372 15 C 1.296797 4.929695 6.484669 8.868315 2.546307 16 C 5.508264 4.199767 4.379278 12.879357 2.574754 17 C 5.473651 3.651657 4.517654 12.162337 2.547829 18 C 1.379048 6.023140 7.795263 6.865111 4.408491 19 C 6.841124 5.095172 4.850950 14.178286 3.864487 20 C 6.813194 4.640987 4.975581 13.519020 3.842108 21 C 6.042159 2.199896 1.322903 12.284109 3.533334 22 C 2.313750 6.499839 7.978163 7.767717 4.790067 23 C 7.379492 5.254594 5.111320 14.444944 4.328791 24 C 2.457353 6.731599 8.659824 5.389628 5.511443 25 C 6.437526 1.321988 1.355175 11.788224 4.084862 26 C 3.735585 7.966122 9.809909 4.831765 6.814784 27 C 2.838819 6.452332 8.555192 4.833233 5.539422 28 C 4.872911 8.810367 10.734237 3.509115 7.906586 29 C 4.221543 7.463706 9.596557 3.510561 6.832811 30 C 5.068342 8.587500 10.638035 2.595271 7.915594 31 C 6.469702 9.717162 11.783397 1.159827 9.236683 32 H 3.327569 4.962342 5.977437 10.938610 2.141267 33 H 2.953650 2.718881 4.199692 9.349456 2.163696 34 H 3.978902 3.304609 3.917325 10.979177 2.197513 35 H 2.804703 5.331905 7.108630 9.339602 2.827952 36 H 4.066920 5.511175 6.830754 11.085359 2.770619 37 H 3.275102 6.411634 7.883353 10.192909 3.500308 38 H 3.765298 1.996141 4.086634 9.639141 1.934735 39 H 5.243141 3.552154 4.839635 11.457852 2.711172 40 H 7.577121 5.915360 5.373682 15.021308 4.726319 41 H 7.552834 5.227852 5.582005 13.926103 4.710897 42 H 6.366260 3.227668 2.152016 12.879564 3.923525 43 H 3.356132 7.347523 8.724749 7.732911 5.806324 44 H 7.160562 2.101074 2.149842 11.988198 4.924122 45 H 4.091034 8.424302 10.120958 5.633837 7.123542 46 H 2.468038 5.638102 7.807875 5.651741 4.735025 47 H 5.836209 9.791478 11.655632 3.490587 8.895320 48 H 4.853909 7.547533 9.735296 3.492850 7.145002 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526252 2.528755 0.000000 14 C 1.532115 3.909994 3.078106 0.000000 15 C 1.507329 2.897086 3.869497 2.494696 0.000000 16 C 3.169940 3.087174 1.393689 3.847556 4.491771 17 C 3.562866 3.641470 1.394819 3.623490 4.909773 18 C 3.672238 4.402799 5.887665 4.292488 2.217508 19 C 4.449363 4.387760 2.448824 4.869601 5.830854 20 C 4.740701 4.801022 2.438337 4.686300 6.165441 21 C 4.828554 2.528758 3.455033 6.032542 5.410093 22 C 3.915560 4.544765 6.179278 4.770778 2.436449 23 C 5.074579 5.075570 2.792874 5.197084 6.527616 24 C 4.939419 5.512010 7.017444 5.350459 3.585204 25 C 5.612332 3.474293 4.081731 6.530765 6.170853 26 C 6.159586 6.691801 8.323217 6.587688 4.722708 27 C 5.221376 5.696066 7.002992 5.436110 4.123589 28 C 7.352496 7.803660 9.419795 7.672003 5.972100 29 C 6.582601 6.965275 8.270782 6.703722 5.508380 30 C 7.535454 7.923797 9.398127 7.723658 6.301570 31 C 8.916111 9.246863 10.699530 9.037506 7.718825 32 H 1.093566 2.823431 2.632582 2.150534 2.110572 33 H 2.842563 1.091703 3.462093 4.180644 2.622270 34 H 2.744913 1.089057 2.864842 4.224335 3.064524 35 H 2.166401 4.186607 3.544974 1.090471 2.752861 36 H 2.171145 4.246144 2.707704 1.092585 3.447078 37 H 2.163945 4.705922 4.019979 1.092507 2.726522 38 H 3.223696 2.422518 2.716320 3.776989 3.753576 39 H 3.747124 3.882954 2.129605 3.621588 4.933988 40 H 5.163906 5.067194 3.424239 5.653240 6.474374 41 H 5.620683 5.709978 3.422457 5.386043 7.020785 42 H 4.985385 2.864712 3.750259 6.271215 5.563181 43 H 4.950675 5.415588 7.178697 5.814335 3.496194 44 H 6.468056 4.457378 4.879946 7.254390 7.021524 45 H 6.339446 6.911486 8.605126 6.862600 4.847032 46 H 4.575708 5.048206 6.140508 4.718301 3.721263 47 H 8.288939 8.730244 10.411796 8.629124 6.866645 48 H 7.048931 7.364382 8.505952 7.056877 6.141201 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627973 6.794395 0.000000 19 C 1.383786 2.782825 7.989667 0.000000 20 C 2.755757 1.390590 8.133058 2.424285 0.000000 21 C 3.503138 4.153010 6.830235 4.224695 4.786048 22 C 6.652392 7.277875 1.367467 8.007332 8.547405 23 C 2.365087 2.384347 8.633154 1.386048 1.385025 24 C 7.896808 7.766727 1.475716 9.250560 9.139632 25 C 4.675782 4.180462 7.307010 5.288295 4.842659 26 C 9.120823 9.131348 2.510309 10.486282 10.498654 27 C 8.067684 7.524268 2.483250 9.374608 8.902698 28 C 10.308942 10.119100 3.780646 11.667224 11.499410 29 C 9.385750 8.689212 3.762905 10.674538 10.056105 30 C 10.429308 9.923384 4.269876 11.754482 11.300961 31 C 11.776665 11.142511 5.705296 13.086870 12.509687 32 H 2.753430 3.844331 4.310441 3.981216 4.814159 33 H 4.137568 4.473234 3.610010 5.461311 5.725484 34 H 2.924516 4.163909 4.685080 4.205072 5.162251 35 H 4.573142 3.832825 4.106374 5.595505 4.991226 36 H 3.389126 2.998905 5.355533 4.175091 3.850426 37 H 4.567124 4.625706 4.322645 5.534431 5.580566 38 H 3.998047 2.878850 4.908507 5.047152 4.192690 39 H 3.350037 1.083006 6.583923 3.865787 2.146102 40 H 2.151686 3.865191 8.644963 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403209 4.637599 7.079762 4.051960 5.151348 43 H 7.569225 8.314967 2.211930 8.913817 9.571538 44 H 5.560418 4.719842 8.034855 6.055926 5.273241 45 H 9.259957 9.533225 2.740588 10.625856 10.873238 46 H 7.289248 6.552385 2.671271 8.554101 7.922545 47 H 11.249167 11.154628 4.655519 12.615064 12.532643 48 H 9.710419 8.759425 4.630189 10.945427 10.094113 21 22 23 24 25 21 C 0.000000 22 C 6.879740 0.000000 23 C 4.794249 8.841034 0.000000 24 C 7.831720 2.538568 9.780706 0.000000 25 C 2.090241 7.712188 5.337703 8.008332 0.000000 26 C 8.956388 3.033330 11.088184 1.400292 9.210110 27 C 7.899122 3.763337 9.717088 1.400087 7.713773 28 C 9.984929 4.413439 12.185823 2.421514 10.026762 29 C 9.045098 4.946592 10.946915 2.421522 8.666636 30 C 10.026065 5.209402 12.123482 2.794359 9.781442 31 C 11.257058 6.620916 13.394936 4.229802 10.860606 32 H 4.832040 4.222210 4.842541 5.693605 5.970139 33 H 3.240701 3.837335 6.111862 4.603706 3.883705 34 H 2.645463 4.506846 5.150957 5.941810 4.135717 35 H 6.340949 4.877891 5.741577 4.913140 6.511712 36 H 6.021085 5.792348 4.342316 6.410437 6.494738 37 H 6.910487 4.659004 5.957922 5.393322 7.551696 38 H 3.707474 5.653481 5.091713 5.581003 3.188966 39 H 4.605828 7.257930 3.369882 7.385676 4.197496 40 H 4.711246 8.512587 2.161110 9.970317 6.014913 41 H 5.593924 9.417498 2.143793 9.809656 5.321458 42 H 1.080347 6.925095 4.875335 8.200795 3.149627 43 H 7.618119 1.079845 9.810930 2.943214 8.516125 44 H 3.134324 8.550982 5.900638 8.600405 1.080344 45 H 9.173248 2.746521 11.342645 2.161853 9.651748 46 H 7.210099 4.023727 8.801612 2.145956 6.906233 47 H 10.885198 5.077514 13.182011 3.404453 10.989087 48 H 9.312440 5.884860 11.087679 3.404658 8.695738 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805041 6.145936 8.074114 7.524363 8.389759 33 H 5.744788 4.810732 6.817111 6.048039 6.948060 34 H 7.008072 6.345533 8.214062 7.654736 8.499861 35 H 6.207995 4.753261 7.158057 5.933559 7.041433 36 H 7.668571 6.415687 8.736013 7.653718 8.731074 37 H 6.494371 5.650593 7.607783 6.897215 7.785065 38 H 6.940101 5.166864 7.779513 6.241423 7.477377 39 H 8.778627 6.965435 9.658688 8.037781 9.330832 40 H 11.148117 10.201868 12.377772 11.529018 12.553630 41 H 11.191359 9.445583 12.119489 10.520482 11.815852 42 H 9.257265 8.434538 10.368320 9.638440 10.542389 43 H 2.931365 4.299549 4.260164 5.300612 5.284873 44 H 9.805658 8.155507 10.514903 8.989040 10.142762 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261813 3.316120 0.000000 34 H 9.863821 2.595872 1.778730 0.000000 35 H 8.290702 3.058536 4.274450 4.726640 0.000000 36 H 10.018339 2.494292 4.741465 4.533664 1.776111 37 H 9.103947 2.475914 4.896144 4.856739 1.774527 38 H 8.643510 4.034868 2.566634 3.477956 3.475489 39 H 10.481071 4.297692 4.508460 4.620041 3.511444 40 H 13.912690 4.513626 6.141320 4.679876 6.473317 41 H 12.961103 5.788890 6.573283 6.162815 5.544996 42 H 11.821821 4.754456 3.634868 2.541873 6.739232 43 H 6.625171 5.158061 4.668454 5.281226 5.936029 44 H 11.126523 6.907392 4.773585 5.187333 7.119398 45 H 4.584070 6.830932 6.002486 7.062453 6.641829 46 H 4.598855 5.583478 4.264800 5.810377 3.948699 47 H 2.674809 8.949356 7.732927 9.072874 8.159108 48 H 2.675666 8.055530 6.498085 8.157963 6.177753 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975374 4.812364 0.000000 39 H 3.135369 4.678229 2.401709 0.000000 40 H 4.986859 6.192065 6.023750 4.948128 0.000000 41 H 4.510858 6.278307 4.741084 2.495395 4.297308 42 H 6.247457 7.042223 4.523973 5.261180 4.306509 43 H 6.831424 5.626109 6.641813 8.315985 9.351595 44 H 7.182069 8.308154 3.713296 4.573587 6.813168 45 H 7.950666 6.658816 7.493793 9.290993 11.200009 46 H 5.620722 5.092366 4.207792 5.937773 9.433592 47 H 9.705355 8.495245 8.826177 10.719884 13.288448 48 H 7.922203 7.343349 6.295844 8.002691 11.857140 41 42 43 44 45 41 H 0.000000 42 H 6.049589 0.000000 43 H 10.460689 7.595478 0.000000 44 H 5.553251 4.165320 9.357862 0.000000 45 H 11.635333 9.352027 2.297323 10.328896 0.000000 46 H 8.421685 7.814584 4.764749 7.318303 4.294074 47 H 13.172889 11.222081 4.718020 11.487244 2.455936 48 H 10.455788 9.999553 6.316574 8.894889 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833379 0.0627949 0.0597287 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6000094414 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5578705462 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3059 371. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3470 3240. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000298 -0.000002943 -0.000001834 2 9 0.000000269 -0.000001881 -0.000000403 3 9 -0.000000252 0.000001592 0.000000184 4 8 -0.000000113 0.000001425 0.000000561 5 7 0.000000052 -0.000000793 0.000002113 6 7 0.000000086 -0.000000330 -0.000001111 7 7 -0.000000284 0.000000310 0.000003435 8 7 0.000000235 -0.000000417 0.000004600 9 7 -0.000000287 0.000001820 -0.000000128 10 6 -0.000000089 0.000000127 0.000000144 11 6 -0.000000033 -0.000000191 -0.000001467 12 6 0.000000206 -0.000001033 0.000001135 13 6 -0.000000140 0.000000564 0.000000046 14 6 -0.000000138 0.000000912 -0.000002577 15 6 0.000000307 -0.000001009 -0.000001654 16 6 0.000000171 -0.000000429 -0.000000056 17 6 -0.000000274 0.000001891 0.000000373 18 6 0.000000070 -0.000001198 -0.000001532 19 6 -0.000000078 -0.000000135 -0.000000191 20 6 -0.000000319 0.000002248 0.000000413 21 6 0.000000450 -0.000001506 0.000003593 22 6 0.000000450 -0.000002631 -0.000001703 23 6 -0.000000132 0.000001217 0.000000129 24 6 0.000000023 -0.000000640 -0.000001185 25 6 0.000000158 0.000000238 0.000004317 26 6 0.000000165 -0.000001416 -0.000001547 27 6 -0.000000151 0.000000747 -0.000000488 28 6 0.000000071 -0.000000715 -0.000001314 29 6 -0.000000144 0.000001312 -0.000000176 30 6 0.000000008 0.000000655 -0.000000663 31 6 -0.000000225 0.000001058 -0.000000360 32 1 0.000000145 -0.000001187 -0.000001792 33 1 0.000000205 -0.000001244 0.000001348 34 1 0.000000268 -0.000002163 0.000000823 35 1 -0.000000263 0.000001780 -0.000002214 36 1 -0.000000217 0.000001418 -0.000002527 37 1 -0.000000108 0.000000577 -0.000003650 38 1 -0.000000207 0.000001484 0.000001526 39 1 -0.000000410 0.000002653 0.000000547 40 1 0.000000152 -0.000000996 -0.000000301 41 1 -0.000000488 0.000003367 0.000000612 42 1 0.000000281 -0.000002359 0.000003023 43 1 0.000000499 -0.000003481 -0.000001785 44 1 -0.000000177 0.000001331 0.000005273 45 1 0.000000326 -0.000002458 -0.000001937 46 1 -0.000000205 0.000001329 -0.000000279 47 1 0.000000189 -0.000001362 -0.000001499 48 1 -0.000000352 0.000002465 0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005273 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000512 RMS 0.000000137 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -2.36D-11 DEPred=-4.07D-11 R= 5.81D-01 Trust test= 5.81D-01 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00202 0.00302 0.00409 0.00509 0.00639 Eigenvalues --- 0.00906 0.01051 0.01251 0.01508 0.01529 Eigenvalues --- 0.01770 0.01865 0.01965 0.02098 0.02104 Eigenvalues --- 0.02153 0.02165 0.02192 0.02198 0.02210 Eigenvalues --- 0.02218 0.02219 0.02225 0.02252 0.02266 Eigenvalues --- 0.02275 0.02284 0.02312 0.02326 0.02495 Eigenvalues --- 0.02523 0.02761 0.02910 0.03205 0.03930 Eigenvalues --- 0.04993 0.05236 0.05423 0.05618 0.05651 Eigenvalues --- 0.05711 0.05923 0.06197 0.06452 0.07039 Eigenvalues --- 0.07928 0.08484 0.08685 0.09375 0.12500 Eigenvalues --- 0.14457 0.15251 0.15411 0.15945 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16043 0.16131 0.16137 0.16371 0.17192 Eigenvalues --- 0.17706 0.19853 0.20536 0.21986 0.22129 Eigenvalues --- 0.22823 0.23151 0.23308 0.24079 0.24141 Eigenvalues --- 0.24370 0.24772 0.24873 0.25012 0.25139 Eigenvalues --- 0.25515 0.25978 0.26071 0.26609 0.27838 Eigenvalues --- 0.28946 0.29326 0.29821 0.31357 0.32304 Eigenvalues --- 0.32770 0.33048 0.33964 0.34517 0.34547 Eigenvalues --- 0.34622 0.34685 0.34867 0.35135 0.35416 Eigenvalues --- 0.35481 0.35489 0.35536 0.35648 0.35661 Eigenvalues --- 0.35732 0.35851 0.36018 0.36082 0.36272 Eigenvalues --- 0.36721 0.40409 0.42015 0.42239 0.42605 Eigenvalues --- 0.43345 0.43632 0.44681 0.45949 0.46422 Eigenvalues --- 0.46721 0.47238 0.47632 0.47870 0.47918 Eigenvalues --- 0.48256 0.48996 0.49899 0.50245 0.52274 Eigenvalues --- 0.52585 0.53625 0.55086 0.56349 0.61358 Eigenvalues --- 0.64404 0.66496 1.28255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-4.86918748D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.91227 0.08773 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 -0.00000 0.00000 0.00000 2.53308 R5 2.65693 -0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000256 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-9.590380D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758875 -1.708915 2.595351 2 9 0 -3.549892 -0.981833 1.771372 3 9 0 -6.992992 -0.952855 -1.393240 4 8 0 -0.814897 0.231173 -1.270388 5 7 0 -2.111702 2.017682 0.699419 6 7 0 1.553701 -1.055968 0.250843 7 7 0 -1.843991 2.724621 -0.423048 8 7 0 -3.651413 3.571116 0.627011 9 7 0 8.626111 1.001794 -1.667451 10 6 0 -1.512628 -0.224631 -0.138041 11 6 0 -0.879761 -1.584696 0.284809 12 6 0 -1.359955 0.815554 0.999471 13 6 0 -2.998400 -0.432621 -0.467551 14 6 0 -0.817431 -2.562710 -0.892892 15 6 0 0.487343 -1.413767 0.896243 16 6 0 -3.943221 -0.796290 0.490273 17 6 0 -3.470661 -0.255266 -1.767949 18 6 0 2.655977 -0.987385 1.076711 19 6 0 -5.286861 -0.977042 0.213102 20 6 0 -4.810300 -0.426558 -2.099259 21 6 0 -3.195435 2.528535 1.301681 22 6 0 2.413448 -1.305299 2.384410 23 6 0 -5.696591 -0.784478 -1.096924 24 6 0 3.950448 -0.574599 0.500786 25 6 0 -2.794197 3.643723 -0.420083 26 6 0 5.148890 -0.723939 1.209482 27 6 0 3.985159 -0.018206 -0.783529 28 6 0 6.353244 -0.318216 0.657532 29 6 0 5.184375 0.388992 -1.346558 30 6 0 6.374159 0.241687 -0.625156 31 6 0 7.619604 0.661867 -1.202054 32 1 0 -1.533301 -2.001994 1.055935 33 1 0 -0.304768 1.077897 1.097302 34 1 0 -1.724080 0.427681 1.949741 35 1 0 -0.155901 -2.177047 -1.669274 36 1 0 -1.812409 -2.713220 -1.318460 37 1 0 -0.436384 -3.529194 -0.554835 38 1 0 -1.006740 1.179306 -1.369396 39 1 0 -2.756425 0.018007 -2.534820 40 1 0 -5.984391 -1.255891 0.992415 41 1 0 -5.164719 -0.286480 -3.113098 42 1 0 -3.603629 2.118409 2.213999 43 1 0 3.097920 -1.312060 3.219584 44 1 0 -2.863444 4.390501 -1.197689 45 1 0 5.150314 -1.171896 2.197007 46 1 0 3.058050 0.092262 -1.333348 47 1 0 7.277053 -0.438492 1.211754 48 1 0 5.203447 0.821557 -2.340417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446691 0.000000 3 F 8.750539 4.676596 0.000000 4 O 4.602678 4.266601 6.291730 0.000000 5 N 5.071715 3.494934 6.085253 2.958625 0.000000 6 N 2.560235 5.325802 8.703999 3.095341 4.804553 7 N 5.961702 4.632859 6.401352 2.827420 1.353279 8 N 7.155678 4.695659 5.976108 4.775057 2.188404 9 N 9.349482 12.806846 15.743323 9.480725 11.042405 10 C 3.851527 2.893036 5.669234 1.405986 2.467427 11 C 2.835342 3.114950 6.370766 2.391700 3.829714 12 C 3.661861 2.936367 6.370513 2.406419 1.449229 13 C 5.012726 2.370349 4.133316 2.419268 2.855178 14 C 3.921931 4.130838 6.401526 2.819271 5.019022 15 C 1.745798 4.153514 7.836427 3.015949 4.309131 16 C 5.232012 1.352905 3.587929 3.733902 3.364022 17 C 6.248237 3.613997 3.610243 2.745409 3.619526 18 C 2.534929 6.244629 9.960143 4.363567 5.648321 19 C 6.539242 2.333515 2.343459 4.864051 4.391642 20 C 7.395912 4.108375 2.353634 4.133145 4.592313 21 C 5.938529 3.559344 5.814131 4.190510 1.340958 22 C 1.716104 6.003488 10.142779 5.112779 5.861602 23 C 7.494033 3.588090 1.340451 4.989246 4.891869 24 C 3.982462 7.618091 11.112573 5.147313 6.596137 25 C 7.097035 5.173908 6.301225 4.035610 2.088803 26 C 4.707764 8.720725 12.419818 6.529070 7.777715 27 C 4.968323 8.014555 11.034723 4.831124 6.596642 28 C 6.081624 9.987649 13.517783 7.443182 8.781428 29 C 6.286884 9.374864 12.251163 6.001831 7.750574 30 C 6.760763 10.282369 13.442381 7.217961 8.770318 31 C 8.192100 11.674787 14.702784 8.445767 10.007605 32 H 2.776647 2.370489 6.075144 3.303774 4.076696 33 H 3.337935 3.902267 7.420181 2.565761 2.075215 34 H 3.338701 2.313468 6.390840 3.351785 2.059528 35 H 4.386683 4.978530 6.951306 2.528420 5.199194 36 H 4.789368 3.945074 5.472012 3.109146 5.151975 37 H 3.829587 4.646959 7.094333 3.846511 5.928548 38 H 5.213294 4.582856 6.354675 0.972401 2.490745 39 H 6.454320 4.491387 4.493804 2.326748 3.856769 40 H 6.945954 2.570733 2.607769 5.835692 5.079355 41 H 8.348573 5.191265 2.597027 4.752315 5.400497 42 H 5.815951 3.132141 5.825171 4.845580 2.128367 43 H 2.453220 6.811737 11.101066 6.152362 6.676719 44 H 8.044329 6.176448 6.755950 4.637008 3.129602 45 H 4.442049 8.712685 12.664823 7.040964 8.071744 46 H 4.895418 7.379557 10.105409 3.875948 5.879261 47 H 6.783432 10.855004 14.514983 8.490532 9.718230 48 H 7.107694 9.837681 12.361181 6.141171 8.011412 6 7 8 9 10 6 N 0.000000 7 N 5.127504 0.000000 8 N 6.974570 2.255206 0.000000 9 N 7.611387 10.683618 12.751610 0.000000 10 C 3.200739 2.981462 4.423505 10.326531 0.000000 11 C 2.490471 4.472249 5.863579 10.043050 1.558557 12 C 3.542942 2.429483 3.603141 10.337730 1.548944 13 C 4.650407 3.361967 4.201714 11.773978 1.536020 14 C 3.033260 5.406519 6.925704 10.123542 2.553373 15 C 1.296796 4.929695 6.484662 8.868314 2.546306 16 C 5.508259 4.199731 4.379279 12.879324 2.574754 17 C 5.473652 3.651649 4.517710 12.162326 2.547828 18 C 1.379047 6.023119 7.795212 6.865112 4.408478 19 C 6.841122 5.095131 4.850954 14.178260 3.864487 20 C 6.813197 4.640970 4.975637 13.519016 3.842107 21 C 6.042120 2.199896 1.322903 12.283958 3.533350 22 C 2.313749 6.499835 7.978121 7.767717 4.790060 23 C 7.379494 5.254562 5.111351 14.444932 4.328791 24 C 2.457352 6.731555 8.659744 5.389628 5.511422 25 C 6.437505 1.321987 1.355174 11.788094 4.084866 26 C 3.735588 7.966060 9.809797 4.831766 6.814760 27 C 2.838814 6.452289 8.555121 4.833234 5.539398 28 C 4.872913 8.810287 10.734105 3.509116 7.906557 29 C 4.221540 7.463643 9.596460 3.510561 6.832782 30 C 5.068342 8.587420 10.637909 2.595271 7.915563 31 C 6.469702 9.717069 11.783253 1.159827 9.236648 32 H 3.327570 4.962339 5.977452 10.938611 2.141268 33 H 2.953605 2.718892 4.199685 9.349344 2.163696 34 H 3.978859 3.304609 3.917322 10.979077 2.197512 35 H 2.804711 5.331892 7.108650 9.339633 2.827952 36 H 4.066927 5.511158 6.830788 11.085387 2.770619 37 H 3.275119 6.411624 7.883374 10.192967 3.500308 38 H 3.765300 1.996136 4.086648 9.639095 1.934734 39 H 5.243141 3.552164 4.839706 11.457848 2.711171 40 H 7.577119 5.915313 5.373667 15.021278 4.726319 41 H 7.552839 5.227842 5.582075 13.926110 4.710897 42 H 6.366216 3.227668 2.152016 12.879403 3.923546 43 H 3.356131 7.347520 8.724697 7.732912 5.806316 44 H 7.160548 2.101074 2.149841 11.988073 4.924125 45 H 4.091041 8.424241 10.120843 5.633837 7.123522 46 H 2.468027 5.638081 7.807837 5.651741 4.735005 47 H 5.836213 9.791389 11.655482 3.490588 8.895290 48 H 4.853903 7.547472 9.735207 3.492849 7.144973 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909992 3.078119 0.000000 15 C 1.507330 2.897074 3.869495 2.494697 0.000000 16 C 3.169951 3.087165 1.393689 3.847590 4.491769 17 C 3.562859 3.641476 1.394819 3.623486 4.909770 18 C 3.672238 4.402756 5.887655 4.292499 2.217508 19 C 4.449373 4.387752 2.448824 4.869638 5.830853 20 C 4.740696 4.801026 2.438337 4.686307 6.165439 21 C 4.828566 2.528758 3.455062 6.032564 5.410081 22 C 3.915560 4.544738 6.179268 4.770783 2.436449 23 C 5.074583 5.075568 2.792874 5.197109 6.527615 24 C 4.939419 5.511950 7.017430 5.350476 3.585203 25 C 5.612335 3.474295 4.081732 6.530771 6.170853 26 C 6.159591 6.691728 8.323200 6.587719 4.722711 27 C 5.221368 5.696007 7.002977 5.436114 4.123584 28 C 7.352500 7.803576 9.419775 7.672037 5.972103 29 C 6.582595 6.965204 8.270763 6.703733 5.508377 30 C 7.535454 7.923715 9.398106 7.723683 6.301570 31 C 8.916110 9.246774 10.699506 9.037535 7.718825 32 H 1.093567 2.823440 2.632577 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180636 2.622261 34 H 2.744911 1.089057 2.864841 4.224336 3.064503 35 H 2.166401 4.186598 3.544991 1.090471 2.752860 36 H 2.171144 4.246147 2.707720 1.092585 3.447078 37 H 2.163945 4.705921 4.019989 1.092507 2.726524 38 H 3.223698 2.422521 2.716311 3.776980 3.753589 39 H 3.747110 3.882965 2.129605 3.621564 4.933984 40 H 5.163919 5.067183 3.424239 5.653285 6.474373 41 H 5.620676 5.709985 3.422457 5.386042 7.020783 42 H 4.985401 2.864713 3.750303 6.271248 5.563164 43 H 4.950675 5.415561 7.178684 5.814341 3.496194 44 H 6.468059 4.457380 4.879941 7.254393 7.021528 45 H 6.339457 6.911415 8.605112 6.862640 4.847039 46 H 4.575694 5.048164 6.140496 4.718286 3.721254 47 H 8.288946 8.730155 10.411774 8.629166 6.866649 48 H 7.048921 7.364315 8.505933 7.056880 6.141195 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627959 6.794393 0.000000 19 C 1.383786 2.782824 7.989656 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503146 4.153062 6.830177 4.224706 4.786101 22 C 6.652375 7.277870 1.367467 8.007315 8.547398 23 C 2.365087 2.384347 8.633148 1.386047 1.385025 24 C 7.896788 7.766723 1.475716 9.250546 9.139631 25 C 4.675759 4.180485 7.306979 5.288268 4.842674 26 C 9.120800 9.131342 2.510309 10.486265 10.498651 27 C 8.067664 7.524263 2.483249 9.374594 8.902697 28 C 10.308915 10.119092 3.780646 11.667203 11.499407 29 C 9.385727 8.689205 3.762904 10.674521 10.056104 30 C 10.429281 9.923377 4.269876 11.754462 11.300958 31 C 11.776635 11.142502 5.705296 13.086847 12.509683 32 H 2.753437 3.844314 4.310442 3.981220 4.814143 33 H 4.137560 4.473239 3.609961 5.461304 5.725488 34 H 2.924507 4.163914 4.685028 4.205065 5.162255 35 H 4.573175 3.832834 4.106383 5.595544 4.991246 36 H 3.389173 2.998896 5.355541 4.175142 3.850431 37 H 4.567158 4.625699 4.322665 5.534469 5.580568 38 H 3.998034 2.878845 4.908511 5.047136 4.192681 39 H 3.350037 1.083006 6.583924 3.865787 2.146103 40 H 2.151686 3.865191 8.644949 1.082420 3.409506 41 H 3.838781 2.163385 8.899946 3.399324 1.083099 42 H 3.403238 4.637664 7.079692 4.051997 5.151418 43 H 7.569203 8.314960 2.211930 8.913794 9.571528 44 H 5.560390 4.719858 8.034834 6.055890 5.273247 45 H 9.259936 9.533221 2.740589 10.625840 10.873236 46 H 7.289233 6.552382 2.671270 8.554090 7.922545 47 H 11.249138 11.154620 4.655520 12.615042 12.532640 48 H 9.710395 8.759418 4.630188 10.945409 10.094111 21 22 23 24 25 21 C 0.000000 22 C 6.879691 0.000000 23 C 4.794283 8.841022 0.000000 24 C 7.831635 2.538568 9.780700 0.000000 25 C 2.090242 7.712170 5.337694 8.008275 0.000000 26 C 8.956274 3.033328 11.088176 1.400292 9.210027 27 C 7.899045 3.763339 9.717082 1.400087 7.713721 28 C 9.984798 4.413438 12.185814 2.421515 10.026659 29 C 9.045000 4.946593 10.946908 2.421522 8.666559 30 C 10.025941 5.209403 12.123473 2.794359 9.781342 31 C 11.256918 6.620917 13.394926 4.229802 10.860488 32 H 4.832057 4.222210 4.842534 5.693606 5.970144 33 H 3.240691 3.837312 6.111860 4.603632 3.883707 34 H 2.645459 4.506806 5.150955 5.941742 4.135716 35 H 6.340965 4.877894 5.741610 4.913156 6.511716 36 H 6.021120 5.792353 4.342349 6.410450 6.494745 37 H 6.910507 4.659014 5.957945 5.393353 7.551701 38 H 3.707487 5.653495 5.091699 5.580992 3.188973 39 H 4.605889 7.257929 3.369882 7.385677 4.197541 40 H 4.711242 8.512566 2.161110 9.970299 6.014874 41 H 5.593985 9.417494 2.143793 9.809660 5.321485 42 H 1.080347 6.925029 4.875393 8.200699 3.149628 43 H 7.618059 1.079845 9.810913 2.943215 8.516103 44 H 3.134324 8.550974 5.900618 8.600358 1.080344 45 H 9.173130 2.746517 11.342638 2.161853 9.651664 46 H 7.210053 4.023731 8.801608 2.145956 6.906209 47 H 10.885051 5.077512 13.182001 3.404453 10.988970 48 H 9.312350 5.884862 11.087671 3.404658 8.695666 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805048 6.145929 8.074121 7.524358 8.389761 33 H 5.744701 4.810659 6.817012 6.047953 6.947961 34 H 7.007991 6.345471 8.213972 7.654662 8.499774 35 H 6.208024 4.753264 7.158089 5.933570 7.041458 36 H 7.668599 6.415688 8.736045 7.653725 8.731096 37 H 6.494425 5.650609 7.607842 6.897242 7.785113 38 H 6.940082 5.166849 7.779484 6.241396 7.477345 39 H 8.778627 6.965435 9.658686 8.037780 9.330831 40 H 11.148096 10.201851 12.377747 11.528997 12.553606 41 H 11.191363 9.445588 12.119494 10.520489 11.815859 42 H 9.257137 8.434453 10.368175 9.638333 10.542254 43 H 2.931361 4.299554 4.260161 5.300616 5.284874 44 H 9.805584 8.155464 10.514809 8.988973 10.142670 45 H 1.084376 3.401791 2.132086 3.872258 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261706 3.316132 0.000000 34 H 9.863726 2.595883 1.778730 0.000000 35 H 8.290730 3.058536 4.274431 4.726633 0.000000 36 H 10.018365 2.494293 4.741461 4.533674 1.776111 37 H 9.104001 2.475914 4.896138 4.856740 1.774528 38 H 8.643469 4.034869 2.566641 3.477958 3.475479 39 H 10.481069 4.297669 4.508469 4.620049 3.511432 40 H 13.912662 4.513635 6.141310 4.679865 6.473362 41 H 12.961110 5.788871 6.573288 6.162821 5.545009 42 H 11.821671 4.754481 3.634854 2.541869 6.739257 43 H 6.625172 5.158061 4.668432 5.281182 5.936033 44 H 11.126412 6.907395 4.773589 5.187332 7.119401 45 H 4.584070 6.830946 6.002403 7.062371 6.641865 46 H 4.598855 5.583465 4.264748 5.810331 3.948681 47 H 2.674809 8.949366 7.732822 9.072777 8.159148 48 H 2.675666 8.055521 6.498004 8.157894 6.177755 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975356 4.812358 0.000000 39 H 3.135330 4.678202 2.401713 0.000000 40 H 4.986921 6.192114 6.023732 4.948128 0.000000 41 H 4.510850 6.278300 4.741078 2.495396 4.297308 42 H 6.247509 7.042252 4.523988 5.261247 4.306530 43 H 6.831429 5.626120 6.641828 8.315984 9.351567 44 H 7.182069 8.308156 3.713302 4.573628 6.813121 45 H 7.950704 6.658880 7.493777 9.290994 11.199989 46 H 5.620704 5.092356 4.207787 5.937774 9.433579 47 H 9.705395 8.495315 8.826145 10.719883 13.288421 48 H 7.922201 7.343366 6.295815 8.002689 11.857119 41 42 43 44 45 41 H 0.000000 42 H 6.049666 0.000000 43 H 10.460683 7.595398 0.000000 44 H 5.553271 4.165320 9.357851 0.000000 45 H 11.635338 9.351894 2.297310 10.328821 0.000000 46 H 8.421691 7.814531 4.764756 7.318289 4.294074 47 H 13.172894 11.221919 4.718014 11.487135 2.455936 48 H 10.455795 9.999456 6.316580 8.894826 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833371 0.0627954 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6021815652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5600426844 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 0.000004 0.000004 Rot= 1.000000 -0.000003 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1295 818. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.98D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000536 -0.000002811 -0.000001880 2 9 0.000000291 -0.000001912 -0.000000446 3 9 -0.000000219 0.000001523 0.000000155 4 8 -0.000000252 0.000001303 0.000000329 5 7 0.000000340 -0.000000579 0.000003199 6 7 -0.000000051 -0.000000224 -0.000001461 7 7 0.000000192 0.000000522 0.000003299 8 7 -0.000000034 -0.000000703 0.000004535 9 7 -0.000000119 0.000001646 -0.000000237 10 6 0.000000036 0.000000177 0.000000083 11 6 0.000000183 -0.000000597 -0.000001507 12 6 -0.000000039 -0.000001092 0.000001231 13 6 0.000000015 0.000000391 0.000000223 14 6 -0.000000211 0.000000989 -0.000002478 15 6 -0.000000165 -0.000000937 -0.000001339 16 6 -0.000000059 -0.000000637 -0.000000276 17 6 -0.000000324 0.000001896 0.000000270 18 6 0.000000267 -0.000001260 -0.000001220 19 6 0.000000100 -0.000000221 -0.000000067 20 6 -0.000000309 0.000002314 0.000000353 21 6 0.000000058 -0.000001437 0.000003035 22 6 0.000000287 -0.000002535 -0.000001669 23 6 -0.000000193 0.000001215 0.000000219 24 6 0.000000149 -0.000000609 -0.000001066 25 6 -0.000000159 0.000000566 0.000004456 26 6 0.000000227 -0.000001330 -0.000001399 27 6 -0.000000035 0.000000772 -0.000000626 28 6 0.000000179 -0.000000852 -0.000001233 29 6 -0.000000200 0.000001496 -0.000000398 30 6 -0.000000125 0.000000540 -0.000000644 31 6 -0.000000381 0.000001225 -0.000000274 32 1 0.000000151 -0.000001112 -0.000001856 33 1 0.000000150 -0.000001177 0.000001221 34 1 0.000000423 -0.000002021 0.000000832 35 1 -0.000000304 0.000001754 -0.000002234 36 1 -0.000000253 0.000001413 -0.000002587 37 1 -0.000000147 0.000000575 -0.000003615 38 1 -0.000000153 0.000001399 0.000001549 39 1 -0.000000358 0.000002824 0.000000571 40 1 0.000000142 -0.000001059 -0.000000344 41 1 -0.000000483 0.000003380 0.000000573 42 1 0.000000512 -0.000002361 0.000002879 43 1 0.000000493 -0.000003629 -0.000001824 44 1 -0.000000101 0.000001272 0.000005293 45 1 0.000000348 -0.000002483 -0.000002015 46 1 -0.000000200 0.000001441 -0.000000282 47 1 0.000000160 -0.000001472 -0.000001523 48 1 -0.000000365 0.000002415 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005293 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000098 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 5.14D-11 DEPred=-9.59D-11 R=-5.36D-01 Trust test=-5.36D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00202 0.00302 0.00409 0.00509 0.00639 Eigenvalues --- 0.00906 0.01051 0.01251 0.01508 0.01529 Eigenvalues --- 0.01770 0.01865 0.01965 0.02098 0.02104 Eigenvalues --- 0.02153 0.02165 0.02192 0.02198 0.02210 Eigenvalues --- 0.02218 0.02219 0.02225 0.02252 0.02266 Eigenvalues --- 0.02275 0.02284 0.02312 0.02326 0.02495 Eigenvalues --- 0.02523 0.02761 0.02910 0.03205 0.03930 Eigenvalues --- 0.04993 0.05236 0.05423 0.05618 0.05651 Eigenvalues --- 0.05711 0.05923 0.06197 0.06452 0.07039 Eigenvalues --- 0.07928 0.08484 0.08685 0.09375 0.12500 Eigenvalues --- 0.14457 0.15251 0.15411 0.15945 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16043 0.16131 0.16137 0.16371 0.17192 Eigenvalues --- 0.17706 0.19853 0.20536 0.21986 0.22129 Eigenvalues --- 0.22823 0.23151 0.23308 0.24079 0.24141 Eigenvalues --- 0.24370 0.24772 0.24873 0.25012 0.25139 Eigenvalues --- 0.25515 0.25978 0.26071 0.26609 0.27838 Eigenvalues --- 0.28946 0.29326 0.29821 0.31357 0.32304 Eigenvalues --- 0.32770 0.33048 0.33964 0.34517 0.34547 Eigenvalues --- 0.34622 0.34685 0.34867 0.35135 0.35416 Eigenvalues --- 0.35481 0.35489 0.35536 0.35648 0.35661 Eigenvalues --- 0.35732 0.35851 0.36018 0.36082 0.36272 Eigenvalues --- 0.36721 0.40409 0.42015 0.42239 0.42605 Eigenvalues --- 0.43345 0.43632 0.44681 0.45949 0.46422 Eigenvalues --- 0.46721 0.47238 0.47632 0.47870 0.47918 Eigenvalues --- 0.48256 0.48996 0.49899 0.50245 0.52274 Eigenvalues --- 0.52585 0.53625 0.55086 0.56349 0.61358 Eigenvalues --- 0.64404 0.66496 1.28255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.07749836D-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= 2.01834386D-03 Quartic linear search produced a step of -0.75854. Iteration 1 RMS(Cart)= 0.00006515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 -0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 -0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 -0.00000 0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 -0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 0.00000 -0.00000 0.00000 2.92708 R18 2.90266 0.00000 -0.00000 0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 0.00000 0.00000 -0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 -0.00000 0.00000 0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.62783 0.00000 -0.00000 0.00000 0.00000 2.62783 R31 2.04658 0.00000 -0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 -0.00000 -0.00000 0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 -0.00000 0.00000 -0.00000 2.04061 R40 2.64617 0.00000 -0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 0.00000 0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 -0.00000 -0.00000 0.00000 0.00000 2.04155 R43 2.61830 -0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 -0.00000 -0.00000 0.00000 0.00000 2.04917 R45 2.61912 -0.00000 -0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 -0.00000 0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 0.00000 0.00000 1.87569 A3 2.09721 0.00000 -0.00000 -0.00000 -0.00000 2.09720 A4 1.91070 -0.00000 -0.00000 0.00000 -0.00000 1.91070 A5 2.26821 0.00000 -0.00000 0.00000 -0.00000 2.26821 A6 1.95297 0.00000 -0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 0.00000 0.00000 1.79173 A8 1.79082 -0.00000 -0.00000 0.00000 0.00000 1.79082 A9 1.87538 0.00000 -0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 -0.00000 -0.00000 0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 -0.00000 0.00000 0.00000 1.91008 A14 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 -0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 -0.00000 0.00000 0.00000 1.85630 A18 1.92548 -0.00000 -0.00000 0.00000 0.00000 1.92548 A19 1.89944 0.00000 -0.00000 0.00000 -0.00000 1.89944 A20 1.87471 0.00000 0.00000 -0.00000 -0.00000 1.87471 A21 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 -0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 -0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 0.00000 -0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 -0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 0.00000 -0.00000 0.00000 -0.00000 1.90769 A27 2.14558 0.00000 0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 -0.00000 0.00000 0.00000 0.00000 2.10632 A29 2.03128 -0.00000 -0.00000 0.00000 0.00000 2.03128 A30 1.92431 0.00000 0.00000 -0.00000 0.00000 1.92431 A31 1.92868 0.00000 0.00000 -0.00000 0.00000 1.92868 A32 1.91882 -0.00000 -0.00000 0.00000 0.00000 1.91882 A33 1.90060 -0.00000 -0.00000 0.00000 -0.00000 1.90060 A34 1.89820 0.00000 -0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 -0.00000 0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 -0.00000 0.00000 0.00000 1.98573 A37 2.11377 0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18366 -0.00000 -0.00000 0.00000 0.00000 2.18366 A39 2.08228 -0.00000 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1.92114 A58 2.11133 -0.00000 0.00000 0.00000 0.00000 2.11133 A59 2.25062 0.00000 -0.00000 -0.00000 -0.00000 2.25061 A60 2.06846 -0.00000 -0.00000 -0.00000 -0.00000 2.06846 A61 2.08445 -0.00000 -0.00000 -0.00000 -0.00000 2.08445 A62 2.13027 0.00000 0.00000 0.00000 0.00000 2.13027 A63 2.12162 0.00000 -0.00000 -0.00000 -0.00000 2.12162 A64 2.08392 0.00000 0.00000 -0.00000 -0.00000 2.08392 A65 2.07764 -0.00000 0.00000 0.00000 0.00000 2.07764 A66 2.00330 0.00000 0.00000 -0.00000 -0.00000 2.00330 A67 2.12356 -0.00000 -0.00000 0.00000 0.00000 2.12356 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10725 -0.00000 -0.00000 -0.00000 -0.00000 2.10724 A70 2.10143 0.00000 -0.00000 -0.00000 -0.00000 2.10143 A71 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A72 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A73 2.07690 0.00000 0.00000 -0.00000 0.00000 2.07690 A74 2.09931 -0.00000 -0.00000 0.00000 0.00000 2.09931 A75 2.08884 -0.00000 -0.00000 0.00000 -0.00000 2.08884 A76 2.09973 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0.00000 0.01048 D10 -1.02958 -0.00000 -0.00001 -0.00001 -0.00002 -1.02960 D11 1.05564 -0.00000 -0.00001 -0.00001 -0.00002 1.05562 D12 3.11984 -0.00000 -0.00001 -0.00001 -0.00002 3.11981 D13 1.97013 -0.00000 -0.00003 -0.00002 -0.00005 1.97008 D14 -2.22784 -0.00000 -0.00004 -0.00002 -0.00006 -2.22790 D15 -0.16364 -0.00000 -0.00004 -0.00002 -0.00006 -0.16370 D16 -0.01669 0.00000 -0.00000 -0.00000 -0.00001 -0.01670 D17 3.13072 0.00000 0.00000 0.00000 0.00000 3.13073 D18 -3.02823 0.00000 0.00002 0.00001 0.00002 -3.02821 D19 0.11918 0.00000 0.00002 0.00001 0.00003 0.11922 D20 -0.00615 0.00000 0.00000 -0.00000 0.00000 -0.00615 D21 -3.13960 0.00000 0.00001 -0.00001 0.00000 -3.13960 D22 0.00177 -0.00000 -0.00000 0.00000 -0.00000 0.00176 D23 -3.12651 -0.00000 -0.00001 0.00001 0.00000 -3.12651 D24 -0.00117 -0.00000 -0.00000 0.00000 -0.00000 -0.00118 D25 3.13496 0.00000 -0.00000 -0.00000 -0.00000 3.13496 D26 0.01477 -0.00000 0.00000 0.00000 0.00000 0.01477 D27 -3.13295 -0.00000 -0.00000 -0.00000 -0.00000 -3.13296 D28 -0.00840 0.00000 0.00000 -0.00000 -0.00000 -0.00841 D29 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D30 -0.91471 -0.00000 -0.00001 0.00000 -0.00001 -0.91472 D31 1.25523 -0.00000 -0.00001 0.00000 -0.00001 1.25522 D32 -2.98204 0.00000 -0.00001 0.00000 -0.00001 -2.98205 D33 -2.98530 -0.00000 -0.00001 0.00000 -0.00001 -2.98531 D34 -0.81536 -0.00000 -0.00001 0.00000 -0.00001 -0.81537 D35 1.23055 -0.00000 -0.00001 0.00000 -0.00001 1.23054 D36 1.18118 -0.00000 -0.00001 0.00000 -0.00001 1.18117 D37 -2.93206 -0.00000 -0.00001 0.00000 -0.00001 -2.93207 D38 -0.88615 -0.00000 -0.00001 0.00000 -0.00001 -0.88616 D39 1.23296 -0.00000 -0.00000 -0.00001 -0.00001 1.23296 D40 -0.85107 -0.00000 -0.00000 -0.00000 -0.00001 -0.85107 D41 -2.95795 -0.00000 -0.00000 -0.00000 -0.00001 -2.95795 D42 -2.99575 0.00000 -0.00000 -0.00001 -0.00001 -2.99576 D43 1.20341 0.00000 -0.00000 -0.00001 -0.00001 1.20340 D44 -0.90348 0.00000 -0.00000 -0.00001 -0.00001 -0.90348 D45 -0.88602 -0.00000 -0.00000 -0.00001 -0.00001 -0.88603 D46 -2.97005 -0.00000 -0.00000 -0.00000 -0.00001 -2.97006 D47 1.20625 -0.00000 -0.00000 -0.00000 -0.00001 1.20625 D48 -3.06600 -0.00000 -0.00002 -0.00000 -0.00002 -3.06602 D49 0.07040 -0.00000 -0.00001 -0.00001 -0.00002 0.07038 D50 1.15481 -0.00000 -0.00001 -0.00001 -0.00002 1.15479 D51 -1.99197 0.00000 -0.00001 -0.00001 -0.00002 -1.99200 D52 -0.96378 -0.00000 -0.00001 -0.00001 -0.00002 -0.96380 D53 2.17262 -0.00000 -0.00001 -0.00001 -0.00002 2.17259 D54 1.11837 0.00000 -0.00000 -0.00000 -0.00000 1.11837 D55 -0.98361 0.00000 -0.00000 -0.00000 -0.00000 -0.98362 D56 -3.07213 0.00000 -0.00000 -0.00000 -0.00000 -3.07213 D57 -1.07085 -0.00000 -0.00000 -0.00000 -0.00000 -1.07085 D58 3.11035 -0.00000 -0.00000 -0.00000 -0.00000 3.11035 D59 1.02184 -0.00000 -0.00000 -0.00000 -0.00000 1.02184 D60 -3.12354 -0.00000 -0.00000 -0.00000 -0.00000 -3.12354 D61 1.05766 -0.00000 -0.00000 -0.00000 -0.00000 1.05766 D62 -1.03085 -0.00000 -0.00000 -0.00000 -0.00000 -1.03085 D63 1.93034 0.00000 -0.00001 0.00001 0.00000 1.93034 D64 -1.21996 -0.00000 -0.00002 0.00002 -0.00000 -1.21996 D65 -2.17244 0.00000 -0.00001 0.00001 0.00000 -2.17244 D66 0.96045 -0.00000 -0.00002 0.00001 -0.00000 0.96045 D67 -0.10456 0.00000 -0.00001 0.00001 0.00000 -0.10456 D68 3.02833 -0.00000 -0.00002 0.00002 -0.00000 3.02833 D69 -0.00323 0.00000 0.00000 -0.00000 0.00000 -0.00323 D70 3.13198 0.00000 0.00000 -0.00000 -0.00000 3.13198 D71 -3.13984 -0.00000 0.00000 0.00000 0.00001 -3.13983 D72 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D73 -3.13399 -0.00000 -0.00000 0.00000 0.00000 -3.13399 D74 0.01524 -0.00000 -0.00000 0.00000 0.00000 0.01524 D75 0.00273 0.00000 -0.00000 -0.00000 -0.00000 0.00273 D76 -3.13122 -0.00000 -0.00000 -0.00000 -0.00000 -3.13122 D77 3.13834 0.00000 -0.00000 -0.00000 -0.00001 3.13833 D78 -0.00162 0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D79 0.00299 -0.00000 -0.00000 0.00000 -0.00000 0.00299 D80 -3.13696 -0.00000 -0.00000 0.00000 -0.00000 -3.13696 D81 0.00061 -0.00000 -0.00000 0.00000 0.00000 0.00061 D82 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D83 3.13442 0.00000 -0.00000 0.00000 -0.00000 3.13442 D84 -0.00711 0.00000 0.00000 -0.00000 -0.00000 -0.00711 D85 0.00341 0.00000 0.00000 -0.00000 0.00000 0.00341 D86 -3.12310 -0.00000 -0.00000 0.00001 0.00001 -3.12310 D87 3.13050 0.00000 0.00001 -0.00001 -0.00000 3.13050 D88 0.00398 0.00000 0.00000 -0.00000 0.00000 0.00399 D89 -2.92817 0.00000 0.00003 0.00007 0.00011 -2.92807 D90 0.21512 0.00000 0.00003 0.00008 0.00011 0.21523 D91 0.22844 0.00000 0.00003 0.00009 0.00011 0.22855 D92 -2.91145 0.00000 0.00002 0.00009 0.00011 -2.91134 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 D95 -0.00150 0.00000 -0.00000 0.00000 -0.00000 -0.00150 D96 3.14063 0.00000 -0.00000 -0.00000 -0.00000 3.14063 D97 3.13973 0.00000 0.00000 -0.00000 0.00000 3.13973 D98 -0.00241 0.00000 0.00000 -0.00000 0.00000 -0.00241 D99 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13912 -0.00000 0.00000 0.00000 0.00000 3.13912 D101 -3.13027 -0.00000 -0.00001 0.00001 0.00000 -3.13026 D102 0.02490 -0.00000 -0.00000 0.00001 0.00001 0.02490 D103 0.00963 -0.00000 -0.00000 0.00000 0.00000 0.00963 D104 -3.11839 0.00000 0.00000 0.00001 0.00001 -3.11839 D105 3.13231 0.00000 0.00001 -0.00001 -0.00000 3.13231 D106 -0.00718 0.00000 0.00000 -0.00001 -0.00000 -0.00719 D107 -0.00762 0.00000 0.00000 -0.00000 -0.00000 -0.00762 D108 3.13607 0.00000 -0.00000 -0.00000 -0.00000 3.13607 D109 -0.00514 0.00000 0.00000 -0.00000 -0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 -0.00000 0.00000 -3.13997 D111 3.12309 -0.00000 -0.00000 -0.00000 -0.00001 3.12308 D112 -0.01174 -0.00000 -0.00000 -0.00000 -0.00000 -0.01174 D113 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D114 -3.13859 -0.00000 -0.00000 0.00000 0.00000 -3.13859 D115 3.14063 0.00000 0.00000 -0.00000 0.00000 3.14063 D116 0.00088 -0.00000 -0.00000 0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 -0.00000 0.00000 0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000380 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-3.256555D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708885 2.595374 2 9 0 -3.549891 -0.981861 1.771375 3 9 0 -6.992989 -0.952866 -1.393241 4 8 0 -0.814892 0.231158 -1.270376 5 7 0 -2.111698 2.017692 0.699402 6 7 0 1.553701 -1.055968 0.250854 7 7 0 -1.843951 2.724629 -0.423059 8 7 0 -3.651431 3.571101 0.626921 9 7 0 8.626105 1.001801 -1.667460 10 6 0 -1.512629 -0.224635 -0.138028 11 6 0 -0.879761 -1.584695 0.284838 12 6 0 -1.359963 0.815562 0.999474 13 6 0 -2.998400 -0.432628 -0.467543 14 6 0 -0.817438 -2.562724 -0.892851 15 6 0 0.487345 -1.413757 0.896264 16 6 0 -3.943220 -0.796311 0.490276 17 6 0 -3.470660 -0.255257 -1.767939 18 6 0 2.655979 -0.987377 1.076717 19 6 0 -5.286859 -0.977065 0.213103 20 6 0 -4.810299 -0.426551 -2.099251 21 6 0 -3.195467 2.528528 1.301614 22 6 0 2.413456 -1.305274 2.384421 23 6 0 -5.696589 -0.784488 -1.096921 24 6 0 3.950448 -0.574594 0.500786 25 6 0 -2.794172 3.643716 -0.420138 26 6 0 5.148907 -0.724045 1.209432 27 6 0 3.985141 -0.018093 -0.783482 28 6 0 6.353259 -0.318321 0.657479 29 6 0 5.184356 0.389108 -1.346513 30 6 0 6.374155 0.241693 -0.625160 31 6 0 7.619600 0.661874 -1.202061 32 1 0 -1.533298 -2.001983 1.055973 33 1 0 -0.304775 1.077901 1.097311 34 1 0 -1.724097 0.427701 1.949746 35 1 0 -0.155913 -2.177070 -1.669242 36 1 0 -1.812418 -2.713241 -1.318411 37 1 0 -0.436387 -3.529204 -0.554784 38 1 0 -1.006714 1.179295 -1.369383 39 1 0 -2.756425 0.018028 -2.534805 40 1 0 -5.984388 -1.255926 0.992412 41 1 0 -5.164718 -0.286462 -3.113089 42 1 0 -3.603691 2.118403 2.213918 43 1 0 3.097933 -1.312020 3.219592 44 1 0 -2.863397 4.390490 -1.197749 45 1 0 5.150342 -1.172094 2.196915 46 1 0 3.058018 0.092458 -1.333263 47 1 0 7.277081 -0.438684 1.211661 48 1 0 5.203414 0.821758 -2.340335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446694 0.000000 3 F 8.750551 4.676596 0.000000 4 O 4.602669 4.266601 6.291732 0.000000 5 N 5.071718 3.494973 6.085258 2.958621 0.000000 6 N 2.560236 5.325798 8.703998 3.095330 4.804552 7 N 5.961688 4.632908 6.401391 2.827420 1.353280 8 N 7.155693 4.695694 5.976063 4.775030 2.188404 9 N 9.349478 12.806849 15.743316 9.480717 11.042395 10 C 3.851527 2.893035 5.669235 1.405986 2.467428 11 C 2.835341 3.114931 6.370769 2.391698 3.829716 12 C 3.661863 2.936383 6.370511 2.406419 1.449229 13 C 5.012731 2.370349 4.133316 2.419269 2.855183 14 C 3.921931 4.130803 6.401520 2.819274 5.019023 15 C 1.745798 4.153508 7.836430 3.015940 4.309132 16 C 5.232018 1.352905 3.587928 3.733902 3.364048 17 C 6.248246 3.613997 3.610243 2.745410 3.619510 18 C 2.534928 6.244630 9.960144 4.363556 5.648322 19 C 6.539250 2.333515 2.343459 4.864053 4.391663 20 C 7.395924 4.108375 2.353634 4.133146 4.592302 21 C 5.938550 3.559371 5.814080 4.190487 1.340958 22 C 1.716104 6.003494 10.142787 5.112768 5.861605 23 C 7.494043 3.588090 1.340451 4.989247 4.891874 24 C 3.982461 7.618094 11.112571 5.147302 6.596136 25 C 7.097032 5.173954 6.301234 4.035593 2.088803 26 C 4.707764 8.720742 12.419818 6.529070 7.777765 27 C 4.968318 8.014540 11.034715 4.831098 6.596576 28 C 6.081623 9.987664 13.517782 7.443181 8.781470 29 C 6.286879 9.374852 12.251155 6.001810 7.750513 30 C 6.760759 10.282372 13.442376 7.217951 8.770310 31 C 8.192096 11.674790 14.702778 8.445759 10.007595 32 H 2.776645 2.370464 6.075156 3.303774 4.076699 33 H 3.337924 3.902276 7.420180 2.565762 2.075213 34 H 3.338717 2.313484 6.390833 3.351786 2.059530 35 H 4.386684 4.978500 6.951292 2.528421 5.199192 36 H 4.789367 3.945030 5.472004 3.109156 5.151976 37 H 3.829586 4.646922 7.094332 3.846512 5.928549 38 H 5.213273 4.582871 6.354697 0.972400 2.490737 39 H 6.454329 4.491387 4.493805 2.326748 3.856738 40 H 6.945961 2.570733 2.607769 5.835694 5.079385 41 H 8.348586 5.191265 2.597027 4.752316 5.400476 42 H 5.815987 3.132152 5.825086 4.845555 2.128367 43 H 2.453222 6.811748 11.101077 6.152350 6.676720 44 H 8.044320 6.176498 6.755975 4.636992 3.129602 45 H 4.442051 8.712711 12.664824 7.040969 8.071834 46 H 4.895410 7.379526 10.105397 3.875903 5.879134 47 H 6.783433 10.855029 14.514985 8.490537 9.718300 48 H 7.107687 9.837660 12.361169 6.141142 8.011312 6 7 8 9 10 6 N 0.000000 7 N 5.127485 0.000000 8 N 6.974567 2.255206 0.000000 9 N 7.611389 10.683574 12.751603 0.000000 10 C 3.200738 2.981471 4.423486 10.326531 0.000000 11 C 2.490471 4.472253 5.863566 10.043054 1.558557 12 C 3.542949 2.429481 3.603140 10.337735 1.548944 13 C 4.650405 3.361994 4.201684 11.773976 1.536020 14 C 3.033261 5.406527 6.925679 10.123555 2.553372 15 C 1.296797 4.929684 6.484660 8.868315 2.546305 16 C 5.508256 4.199777 4.379280 12.879323 2.574753 17 C 5.473652 3.651658 4.517637 12.162320 2.547829 18 C 1.379047 6.023096 7.795220 6.865110 4.408478 19 C 6.841120 5.095180 4.850947 14.178258 3.864487 20 C 6.813197 4.640989 4.975561 13.519008 3.842108 21 C 6.042127 2.199896 1.322903 12.283967 3.533330 22 C 2.313750 6.499813 7.978139 7.767711 4.790060 23 C 7.379492 5.254599 5.111306 14.444927 4.328791 24 C 2.457353 6.731525 8.659750 5.389627 5.511422 25 C 6.437489 1.321987 1.355175 11.788056 4.084860 26 C 3.735579 7.966080 9.809870 4.831766 6.814772 27 C 2.838827 6.452189 8.555044 4.833233 5.539382 28 C 4.872907 8.810299 10.734168 3.509116 7.906567 29 C 4.221550 7.463546 9.596387 3.510561 6.832768 30 C 5.068343 8.587380 10.637906 2.595271 7.915562 31 C 6.469704 9.717026 11.783247 1.159827 9.236648 32 H 3.327570 4.962348 5.977444 10.938614 2.141269 33 H 2.953611 2.718878 4.199693 9.349351 2.163695 34 H 3.978877 3.304609 3.917326 10.979091 2.197513 35 H 2.804714 5.331895 7.108620 9.339650 2.827950 36 H 4.066928 5.511177 6.830756 11.085402 2.770620 37 H 3.275118 6.411631 7.883353 10.192979 3.500308 38 H 3.765274 1.996134 4.086623 9.639064 1.934736 39 H 5.243143 3.552150 4.839615 11.457839 2.711172 40 H 7.577115 5.915369 5.373682 15.021277 4.726318 41 H 7.552841 5.227851 5.581980 13.926100 4.710898 42 H 6.366235 3.227668 2.152015 12.879434 3.923521 43 H 3.356132 7.347493 8.724719 7.732899 5.806316 44 H 7.160525 2.101074 2.149842 11.988015 4.924121 45 H 4.091022 8.424301 10.120968 5.633839 7.123540 46 H 2.468052 5.637916 7.807688 5.651742 4.734971 47 H 5.836203 9.791429 11.655586 3.490587 8.895307 48 H 4.853918 7.547332 9.735079 3.492849 7.144951 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526255 2.528754 0.000000 14 C 1.532115 3.909993 3.078115 0.000000 15 C 1.507329 2.897078 3.869496 2.494697 0.000000 16 C 3.169942 3.087173 1.393689 3.847567 4.491767 17 C 3.562871 3.641466 1.394819 3.623503 4.909776 18 C 3.672237 4.402765 5.887655 4.292498 2.217507 19 C 4.449368 4.387757 2.448824 4.869618 5.830853 20 C 4.740707 4.801017 2.438337 4.686318 6.165445 21 C 4.828554 2.528758 3.455026 6.032541 5.410085 22 C 3.915560 4.544746 6.179272 4.770783 2.436449 23 C 5.074585 5.075565 2.792874 5.197104 6.527619 24 C 4.939419 5.511959 7.017429 5.350479 3.585203 25 C 5.612330 3.474293 4.081732 6.530761 6.170843 26 C 6.159581 6.691775 8.323207 6.587685 4.722704 27 C 5.221382 5.695968 7.002964 5.436164 4.123591 28 C 7.352493 7.803617 9.419781 7.672012 5.972098 29 C 6.582608 6.965172 8.270751 6.703778 5.508383 30 C 7.535456 7.923720 9.398103 7.723693 6.301570 31 C 8.916114 9.246779 10.699503 9.037547 7.718826 32 H 1.093567 2.823437 2.632584 2.150535 2.110572 33 H 2.842559 1.091703 3.462092 4.180636 2.622257 34 H 2.744916 1.089058 2.864839 4.224338 3.064518 35 H 2.166401 4.186601 3.544981 1.090471 2.752862 36 H 2.171145 4.246146 2.707715 1.092585 3.447079 37 H 2.163945 4.705922 4.019987 1.092507 2.726525 38 H 3.223694 2.422513 2.716326 3.776985 3.753570 39 H 3.747129 3.882950 2.129605 3.621597 4.933993 40 H 5.163910 5.067191 3.424239 5.653257 6.474371 41 H 5.620691 5.709973 3.422457 5.386062 7.020792 42 H 4.985387 2.864714 3.750250 6.271218 5.563177 43 H 4.950676 5.415567 7.178689 5.814342 3.496194 44 H 6.468054 4.457378 4.879949 7.254385 7.021513 45 H 6.339434 6.911491 8.605123 6.862573 4.847023 46 H 4.575719 5.048079 6.140471 4.718380 3.721268 47 H 8.288934 8.730217 10.411785 8.629122 6.866641 48 H 7.048941 7.364256 8.505914 7.056953 6.141205 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627960 6.794393 0.000000 19 C 1.383786 2.782825 7.989657 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503136 4.152993 6.830196 4.224686 4.786028 22 C 6.652381 7.277874 1.367467 8.007322 8.547404 23 C 2.365087 2.384347 8.633149 1.386047 1.385025 24 C 7.896789 7.766720 1.475715 9.250546 9.139628 25 C 4.675789 4.180454 7.306966 5.288299 4.842650 26 C 9.120810 9.131344 2.510308 10.486272 10.498651 27 C 8.067651 7.524253 2.483249 9.374583 8.902688 28 C 10.308924 10.119092 3.780645 11.667210 11.499405 29 C 9.385716 8.689195 3.762904 10.674511 10.056095 30 C 10.429280 9.923371 4.269875 11.754460 11.300952 31 C 11.776635 11.142496 5.705295 13.086845 12.509677 32 H 2.753432 3.844334 4.310440 3.981220 4.814163 33 H 4.137565 4.473231 3.609967 5.461307 5.725481 34 H 2.924511 4.163904 4.685050 4.205066 5.162245 35 H 4.573151 3.832839 4.106385 5.595520 4.991246 36 H 3.389142 2.998920 5.355541 4.175114 3.850448 37 H 4.567136 4.625720 4.322662 5.534451 5.580586 38 H 3.998052 2.878858 4.908481 5.047158 4.192698 39 H 3.350037 1.083006 6.583924 3.865787 2.146103 40 H 2.151686 3.865191 8.644951 1.082420 3.409506 41 H 3.838781 2.163385 8.899947 3.399324 1.083099 42 H 3.403201 4.637580 7.079729 4.051943 5.151323 43 H 7.569212 8.314964 2.211929 8.913805 9.571535 44 H 5.560427 4.719837 8.034810 6.055933 5.273237 45 H 9.259952 9.533223 2.740586 10.625852 10.873235 46 H 7.289207 6.552365 2.671270 8.554070 7.922533 47 H 11.249154 11.154623 4.655519 12.615054 12.532639 48 H 9.710377 8.759404 4.630188 10.945394 10.094099 21 22 23 24 25 21 C 0.000000 22 C 6.879719 0.000000 23 C 4.794232 8.841029 0.000000 24 C 7.831653 2.538566 9.780698 0.000000 25 C 2.090242 7.712163 5.337701 8.008255 0.000000 26 C 8.956355 3.033334 11.088178 1.400292 9.210067 27 C 7.898989 3.763328 9.717073 1.400087 7.713621 28 C 9.984870 4.413440 12.185815 2.421514 10.026689 29 C 9.044950 4.946583 10.946898 2.421521 8.666462 30 C 10.025953 5.209397 12.123468 2.794358 9.781310 31 C 11.256929 6.620910 13.394921 4.229801 10.860453 32 H 4.832047 4.222209 4.842545 5.693605 5.970145 33 H 3.240704 3.837311 6.111858 4.603640 3.883704 34 H 2.645464 4.506828 5.150949 5.941763 4.135718 35 H 6.340941 4.877896 5.741597 4.913161 6.511699 36 H 6.021088 5.792353 4.342341 6.410454 6.494739 37 H 6.910489 4.659012 5.957945 5.393354 7.551692 38 H 3.707464 5.653467 5.091720 5.580960 3.188956 39 H 4.605810 7.257933 3.369883 7.385673 4.197482 40 H 4.711240 8.512574 2.161110 9.970300 6.014920 41 H 5.593901 9.417500 2.143793 9.809657 5.321444 42 H 1.080347 6.925078 4.875311 8.200736 3.149628 43 H 7.618092 1.079845 9.810922 2.943209 8.516094 44 H 3.134324 8.550957 5.900639 8.600324 1.080344 45 H 9.173260 2.746532 11.342641 2.161852 9.651751 46 H 7.209930 4.023716 8.801593 2.145956 6.906038 47 H 10.885159 5.077518 13.182005 3.404453 10.989036 48 H 9.312253 5.884849 11.087658 3.404658 8.695515 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805037 6.145940 8.074113 7.524368 8.389762 33 H 5.744756 4.810610 6.817060 6.047914 6.947968 34 H 7.008050 6.345445 8.214024 7.654641 8.499790 35 H 6.207991 4.753323 7.158066 5.933624 7.041471 36 H 7.668568 6.415736 8.736022 7.653771 8.731106 37 H 6.494373 5.650674 7.607802 6.897300 7.785121 38 H 6.940076 5.166782 7.779475 6.241335 7.477312 39 H 8.778625 6.965425 9.658683 8.037769 9.330824 40 H 11.148105 10.201840 12.377755 11.528987 12.553605 41 H 11.191359 9.445581 12.119488 10.520480 11.815851 42 H 9.257239 8.434418 10.368268 9.638304 10.542288 43 H 2.931373 4.299533 4.260165 5.300595 5.284862 44 H 9.805611 8.155348 10.514824 8.988855 10.142621 45 H 1.084377 3.401791 2.132088 3.872259 3.385354 46 H 3.391724 1.083530 3.871745 2.146972 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156872 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796448 0.000000 33 H 8.261713 3.316122 0.000000 34 H 9.863742 2.595882 1.778730 0.000000 35 H 8.290746 3.058536 4.274437 4.726639 0.000000 36 H 10.018378 2.494292 4.741461 4.533670 1.776111 37 H 9.104012 2.475914 4.896136 4.856744 1.774527 38 H 8.643437 4.034870 2.566627 3.477952 3.475481 39 H 10.481061 4.297694 4.508457 4.620036 3.511455 40 H 13.912662 4.513629 6.141316 4.679868 6.473333 41 H 12.961101 5.788894 6.573279 6.162808 5.545018 42 H 11.821703 4.754466 3.634874 2.541876 6.739229 43 H 6.625160 5.158061 4.668428 5.281204 5.936036 44 H 11.126357 6.907398 4.773583 5.187333 7.119384 45 H 4.584071 6.830923 6.002491 7.062460 6.641799 46 H 4.598856 5.583486 4.264641 5.810263 3.948797 47 H 2.674808 8.949353 7.732894 9.072850 8.159105 48 H 2.675666 8.055538 6.497935 8.157848 6.177841 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975374 4.812360 0.000000 39 H 3.135378 4.678238 2.401716 0.000000 40 H 4.986883 6.192086 6.023755 4.948128 0.000000 41 H 4.510880 6.278328 4.741092 2.495396 4.297308 42 H 6.247462 7.042229 4.523965 5.261161 4.306494 43 H 6.831430 5.626121 6.641797 8.315986 9.351579 44 H 7.182069 8.308149 3.713288 4.573575 6.813179 45 H 7.950640 6.658780 7.493787 9.290992 11.200003 46 H 5.620793 5.092478 4.207679 5.937760 9.433558 47 H 9.705353 8.495248 8.826149 10.719880 13.288436 48 H 7.922275 7.343461 6.295734 8.002676 11.857103 41 42 43 44 45 41 H 0.000000 42 H 6.049561 0.000000 43 H 10.460689 7.595456 0.000000 44 H 5.553241 4.165320 9.357830 0.000000 45 H 11.635332 9.352045 2.297353 10.328896 0.000000 46 H 8.421683 7.814430 4.764728 7.318101 4.294073 47 H 13.172888 11.222051 4.718027 11.487188 2.455939 48 H 10.455785 9.999380 6.316553 8.894649 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479676 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833376 0.0627956 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6028624405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5607234852 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 0.000003 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000002 0.000000 -0.000002 Rot= 1.000000 0.000002 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3342 2933. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000501 -0.000002895 -0.000001782 2 9 0.000000302 -0.000001964 -0.000000452 3 9 -0.000000093 0.000001524 0.000000178 4 8 -0.000000343 0.000001316 0.000000387 5 7 -0.000000101 -0.000001143 0.000002340 6 7 -0.000000067 -0.000000021 -0.000001374 7 7 -0.000000024 0.000000338 0.000003271 8 7 -0.000000151 -0.000000791 0.000004453 9 7 -0.000000094 0.000001646 -0.000000215 10 6 0.000000142 0.000000239 -0.000000049 11 6 0.000000035 -0.000000515 -0.000001457 12 6 0.000000365 -0.000000933 0.000001492 13 6 0.000000104 0.000000544 0.000000183 14 6 -0.000000130 0.000000960 -0.000002491 15 6 0.000000045 -0.000001067 -0.000001484 16 6 -0.000000080 -0.000000363 -0.000000078 17 6 -0.000000259 0.000001751 0.000000296 18 6 0.000000250 -0.000001311 -0.000001293 19 6 0.000000205 -0.000000238 -0.000000005 20 6 -0.000000262 0.000002333 0.000000362 21 6 0.000000435 -0.000000927 0.000003534 22 6 0.000000322 -0.000002652 -0.000001695 23 6 -0.000000374 0.000001241 0.000000084 24 6 0.000000077 -0.000000587 -0.000001060 25 6 0.000000079 0.000000640 0.000004655 26 6 0.000000238 -0.000001312 -0.000001333 27 6 -0.000000063 0.000000719 -0.000000693 28 6 0.000000163 -0.000000837 -0.000001117 29 6 -0.000000240 0.000001425 -0.000000420 30 6 -0.000000048 0.000000553 -0.000000692 31 6 -0.000000457 0.000001236 -0.000000285 32 1 0.000000062 -0.000001077 -0.000001925 33 1 0.000000154 -0.000001150 0.000001427 34 1 0.000000238 -0.000002154 0.000000785 35 1 -0.000000277 0.000001776 -0.000002249 36 1 -0.000000232 0.000001432 -0.000002559 37 1 -0.000000148 0.000000590 -0.000003623 38 1 -0.000000293 0.000001428 0.000001456 39 1 -0.000000361 0.000002772 0.000000512 40 1 0.000000118 -0.000001041 -0.000000334 41 1 -0.000000479 0.000003387 0.000000571 42 1 0.000000409 -0.000002454 0.000002835 43 1 0.000000495 -0.000003601 -0.000001803 44 1 -0.000000117 0.000001256 0.000005289 45 1 0.000000341 -0.000002410 -0.000002001 46 1 -0.000000186 0.000001366 -0.000000306 47 1 0.000000165 -0.000001412 -0.000001488 48 1 -0.000000367 0.000002385 0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005289 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000074 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= 2.23D-11 DEPred=-3.26D-11 R=-6.84D-01 Trust test=-6.84D-01 RLast= 2.61D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00202 0.00302 0.00409 0.00509 0.00639 Eigenvalues --- 0.00906 0.01051 0.01251 0.01508 0.01529 Eigenvalues --- 0.01770 0.01865 0.01965 0.02098 0.02104 Eigenvalues --- 0.02153 0.02165 0.02192 0.02198 0.02210 Eigenvalues --- 0.02218 0.02219 0.02225 0.02252 0.02266 Eigenvalues --- 0.02275 0.02284 0.02312 0.02326 0.02495 Eigenvalues --- 0.02523 0.02761 0.02910 0.03205 0.03930 Eigenvalues --- 0.04993 0.05236 0.05423 0.05618 0.05651 Eigenvalues --- 0.05711 0.05923 0.06197 0.06452 0.07039 Eigenvalues --- 0.07928 0.08484 0.08685 0.09375 0.12500 Eigenvalues --- 0.14457 0.15251 0.15411 0.15945 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16043 0.16131 0.16137 0.16371 0.17192 Eigenvalues --- 0.17706 0.19853 0.20536 0.21986 0.22129 Eigenvalues --- 0.22823 0.23151 0.23308 0.24079 0.24141 Eigenvalues --- 0.24370 0.24772 0.24873 0.25012 0.25139 Eigenvalues --- 0.25515 0.25978 0.26071 0.26609 0.27838 Eigenvalues --- 0.28946 0.29326 0.29821 0.31357 0.32304 Eigenvalues --- 0.32770 0.33048 0.33964 0.34517 0.34547 Eigenvalues --- 0.34622 0.34685 0.34867 0.35135 0.35416 Eigenvalues --- 0.35481 0.35489 0.35536 0.35648 0.35661 Eigenvalues --- 0.35732 0.35851 0.36018 0.36082 0.36272 Eigenvalues --- 0.36721 0.40409 0.42015 0.42239 0.42605 Eigenvalues --- 0.43345 0.43632 0.44681 0.45949 0.46422 Eigenvalues --- 0.46721 0.47238 0.47632 0.47870 0.47918 Eigenvalues --- 0.48256 0.48996 0.49899 0.50245 0.52274 Eigenvalues --- 0.52585 0.53625 0.55086 0.56349 0.61358 Eigenvalues --- 0.64404 0.66496 1.28255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.30412409D-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: 0.35242 0.64758 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 0.00000 -0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 0.00000 2.73865 R9 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 -0.00000 0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 0.00000 2.49992 R14 2.56091 0.00000 -0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 -0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 -0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 -0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 -0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 -0.00000 0.00000 0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 -0.00000 0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 0.00000 0.00000 -0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 0.00000 0.00000 -0.00000 0.00000 2.04548 R36 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 -0.00000 -0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 -0.00000 0.00000 -0.00000 2.04757 R47 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 0.00000 -0.00000 0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 -0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 0.00000 -0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 -0.00000 0.00000 -0.00000 1.87569 A3 2.09720 0.00000 0.00000 -0.00000 0.00000 2.09721 A4 1.91070 -0.00000 0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 -0.00000 0.00000 -0.00000 0.00000 2.26821 A6 1.95297 -0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 -0.00000 -0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 -0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 -0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A15 1.94445 -0.00000 0.00000 -0.00000 0.00000 1.94445 A16 1.95992 0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85630 -0.00000 -0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 -0.00000 -0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 0.00000 0.00000 -0.00000 -0.00000 1.89944 A20 1.87471 0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 0.00000 -0.00000 0.00000 -0.00000 1.93250 A22 1.89715 -0.00000 0.00000 -0.00000 0.00000 1.89715 A23 1.87827 -0.00000 -0.00000 0.00000 -0.00000 1.87827 A24 1.89912 0.00000 0.00000 -0.00000 0.00000 1.89912 A25 1.94837 -0.00000 -0.00000 0.00000 -0.00000 1.94837 A26 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 -0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 0.00000 -0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 0.00000 -0.00000 0.00000 0.00000 1.92431 A31 1.92868 -0.00000 -0.00000 0.00000 0.00000 1.92868 A32 1.91882 -0.00000 -0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 0.00000 0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 -0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18366 -0.00000 -0.00000 -0.00000 -0.00000 2.18366 A39 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 2.04210 0.00000 -0.00000 0.00000 -0.00000 2.04210 A41 2.15878 -0.00000 -0.00000 0.00000 0.00000 2.15878 A42 2.13251 -0.00000 0.00000 -0.00000 0.00000 2.13251 A43 2.05890 0.00000 0.00000 0.00000 0.00000 2.05890 A44 2.09175 0.00000 -0.00000 -0.00000 -0.00000 2.09175 A45 2.00355 0.00000 -0.00000 -0.00000 -0.00000 2.00355 A46 2.07296 -0.00000 -0.00000 0.00000 -0.00000 2.07296 A47 2.20658 0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04676 -0.00000 0.00000 -0.00000 0.00000 2.04676 A49 2.11199 0.00000 -0.00000 0.00000 0.00000 2.11199 A50 2.12443 -0.00000 -0.00000 -0.00000 -0.00000 2.12443 A51 2.06676 -0.00000 -0.00000 0.00000 -0.00000 2.06676 A52 2.12037 -0.00000 -0.00000 -0.00000 -0.00000 2.12037 A53 2.09606 0.00000 0.00000 0.00000 0.00000 2.09606 A54 1.92810 0.00000 -0.00000 0.00000 0.00000 1.92810 A55 2.14125 -0.00000 0.00000 -0.00000 -0.00000 2.14125 A56 2.21382 0.00000 0.00000 0.00000 0.00000 2.21382 A57 1.92114 0.00000 0.00000 0.00000 0.00000 1.92114 A58 2.11133 -0.00000 -0.00000 -0.00000 -0.00000 2.11133 A59 2.25061 0.00000 0.00000 0.00000 0.00000 2.25062 A60 2.06846 -0.00000 0.00000 -0.00000 0.00000 2.06846 A61 2.08445 -0.00000 0.00000 0.00000 0.00000 2.08445 A62 2.13027 0.00000 -0.00000 -0.00000 -0.00000 2.13027 A63 2.12162 -0.00000 0.00000 -0.00000 0.00000 2.12162 A64 2.08392 -0.00000 0.00000 0.00000 0.00000 2.08392 A65 2.07764 0.00000 -0.00000 -0.00000 -0.00000 2.07764 A66 2.00330 0.00000 0.00000 0.00000 0.00000 2.00330 A67 2.12356 -0.00000 -0.00000 -0.00000 -0.00000 2.12355 A68 2.15632 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10724 -0.00000 0.00000 -0.00000 0.00000 2.10725 A70 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A71 2.07443 0.00000 -0.00000 -0.00000 -0.00000 2.07443 A72 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A73 2.07690 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0.00000 -0.00000 0.00000 0.00000 3.14063 D116 0.00088 0.00000 -0.00000 -0.00000 -0.00000 0.00088 D117 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 -0.00000 0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 0.00000 -0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 -0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 -0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000316 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-7.220229D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758885 -1.708881 2.595366 2 9 0 -3.549897 -0.981862 1.771366 3 9 0 -6.992978 -0.952894 -1.393267 4 8 0 -0.814896 0.231193 -1.270369 5 7 0 -2.111724 2.017695 0.699430 6 7 0 1.553705 -1.055947 0.250853 7 7 0 -1.843993 2.724644 -0.423027 8 7 0 -3.651465 3.571099 0.626980 9 7 0 8.626128 1.001730 -1.667481 10 6 0 -1.512631 -0.224616 -0.138027 11 6 0 -0.879757 -1.584677 0.284827 12 6 0 -1.359975 0.815571 0.999487 13 6 0 -2.998399 -0.432618 -0.467547 14 6 0 -0.817425 -2.562693 -0.892871 15 6 0 0.487348 -1.413739 0.896258 16 6 0 -3.943221 -0.796311 0.490266 17 6 0 -3.470654 -0.255251 -1.767946 18 6 0 2.655984 -0.987366 1.076716 19 6 0 -5.286857 -0.977078 0.213086 20 6 0 -4.810290 -0.426557 -2.099265 21 6 0 -3.195487 2.528523 1.301659 22 6 0 2.413459 -1.305273 2.384417 23 6 0 -5.696582 -0.784503 -1.096940 24 6 0 3.950456 -0.574593 0.500785 25 6 0 -2.794217 3.643728 -0.420087 26 6 0 5.148904 -0.723975 1.209463 27 6 0 3.985164 -0.018175 -0.783519 28 6 0 6.353260 -0.318268 0.657506 29 6 0 5.184382 0.389007 -1.346556 30 6 0 6.374171 0.241660 -0.625171 31 6 0 7.619619 0.661821 -1.202078 32 1 0 -1.533293 -2.001975 1.055956 33 1 0 -0.304790 1.077920 1.097327 34 1 0 -1.724105 0.427696 1.949755 35 1 0 -0.155897 -2.177030 -1.669256 36 1 0 -1.812403 -2.713209 -1.318437 37 1 0 -0.436373 -3.529175 -0.554811 38 1 0 -1.006735 1.179328 -1.369373 39 1 0 -2.756418 0.018042 -2.534808 40 1 0 -5.984388 -1.255947 0.992391 41 1 0 -5.164704 -0.286471 -3.113105 42 1 0 -3.603700 2.118386 2.213963 43 1 0 3.097935 -1.312036 3.219589 44 1 0 -2.863454 4.390509 -1.197691 45 1 0 5.150330 -1.171955 2.196978 46 1 0 3.058050 0.092323 -1.333325 47 1 0 7.277074 -0.438578 1.211713 48 1 0 5.203451 0.821591 -2.340407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446700 0.000000 3 F 8.750548 4.676596 0.000000 4 O 4.602672 4.266601 6.291730 0.000000 5 N 5.071720 3.494958 6.085263 2.958625 0.000000 6 N 2.560235 5.325805 8.703996 3.095338 4.804567 7 N 5.961696 4.632889 6.401383 2.827424 1.353280 8 N 7.155692 4.695678 5.976087 4.775042 2.188404 9 N 9.349481 12.806869 15.743323 9.480737 11.042460 10 C 3.851528 2.893036 5.669234 1.405986 2.467429 11 C 2.835342 3.114937 6.370763 2.391699 3.829716 12 C 3.661865 2.936379 6.370515 2.406420 1.449229 13 C 5.012731 2.370349 4.133316 2.419267 2.855182 14 C 3.921932 4.130811 6.401508 2.819276 5.019023 15 C 1.745798 4.153514 7.836426 3.015944 4.309136 16 C 5.232021 1.352905 3.587928 3.733902 3.364040 17 C 6.248243 3.613997 3.610243 2.745407 3.619519 18 C 2.534929 6.244640 9.960144 4.363566 5.648343 19 C 6.539251 2.333515 2.343459 4.864051 4.391659 20 C 7.395920 4.108375 2.353634 4.133143 4.592311 21 C 5.938547 3.559359 5.814106 4.190497 1.340958 22 C 1.716104 6.003502 10.142786 5.112775 5.861619 23 C 7.494042 3.588090 1.340451 4.989246 4.891878 24 C 3.982462 7.618106 11.112574 5.147316 6.596169 25 C 7.097036 5.173935 6.301239 4.035602 2.088803 26 C 4.707763 8.720745 12.419819 6.529076 7.777764 27 C 4.968323 8.014567 11.034722 4.831127 6.596662 28 C 6.081623 9.987671 13.517784 7.443190 8.781483 29 C 6.286884 9.374879 12.251163 6.001837 7.750603 30 C 6.760762 10.282389 13.442381 7.217969 8.770364 31 C 8.192099 11.674809 14.702784 8.445777 10.007655 32 H 2.776648 2.370471 6.075147 3.303774 4.076695 33 H 3.337932 3.902275 7.420184 2.565763 2.075213 34 H 3.338715 2.313481 6.390841 3.351787 2.059529 35 H 4.386684 4.978508 6.951284 2.528425 5.199197 36 H 4.789369 3.945039 5.471989 3.109153 5.151974 37 H 3.829587 4.646928 7.094315 3.846515 5.928549 38 H 5.213283 4.582865 6.354687 0.972400 2.490744 39 H 6.454325 4.491387 4.493804 2.326746 3.856753 40 H 6.945964 2.570733 2.607768 5.835693 5.079378 41 H 8.348581 5.191265 2.597027 4.752313 5.400490 42 H 5.815977 3.132143 5.825125 4.845564 2.128366 43 H 2.453221 6.811757 11.101078 6.152359 6.676740 44 H 8.044326 6.176478 6.755974 4.637001 3.129602 45 H 4.442048 8.712705 12.664824 7.040969 8.071800 46 H 4.895417 7.379563 10.105406 3.875946 5.879261 47 H 6.783432 10.855029 14.514986 8.490542 9.718294 48 H 7.107693 9.837694 12.361179 6.141177 8.011433 6 7 8 9 10 6 N 0.000000 7 N 5.127507 0.000000 8 N 6.974584 2.255207 0.000000 9 N 7.611387 10.683657 12.751687 0.000000 10 C 3.200743 2.981469 4.423493 10.326548 0.000000 11 C 2.490471 4.472254 5.863570 10.043050 1.558557 12 C 3.542960 2.429482 3.603141 10.337777 1.548945 13 C 4.650408 3.361985 4.201695 11.773990 1.536019 14 C 3.033257 5.406527 6.925687 10.123528 2.553372 15 C 1.296797 4.929693 6.484666 8.868315 2.546306 16 C 5.508260 4.199761 4.379278 12.879339 2.574754 17 C 5.473650 3.651659 4.517667 12.162329 2.547828 18 C 1.379048 6.023125 7.795241 6.865111 4.408485 19 C 6.841121 5.095165 4.850952 14.178272 3.864487 20 C 6.813194 4.640987 4.975595 13.519015 3.842107 21 C 6.042139 2.199896 1.322903 12.284034 3.533337 22 C 2.313750 6.499836 7.978151 7.767716 4.790065 23 C 7.379491 5.254590 5.111328 14.444936 4.328791 24 C 2.457353 6.731570 8.659786 5.389628 5.511433 25 C 6.437510 1.321988 1.355175 11.788148 4.084863 26 C 3.735585 7.966091 9.809865 4.831765 6.814774 27 C 2.838818 6.452293 8.555145 4.833233 5.539407 28 C 4.872912 8.810325 10.734181 3.509115 7.906573 29 C 4.221543 7.463656 9.596497 3.510561 6.832793 30 C 5.068342 8.587449 10.637971 2.595271 7.915578 31 C 6.469702 9.717104 11.783323 1.159827 9.236665 32 H 3.327570 4.962344 5.977443 10.938611 2.141268 33 H 2.953626 2.718883 4.199691 9.349400 2.163696 34 H 3.978882 3.304609 3.917325 10.979128 2.197513 35 H 2.804708 5.331901 7.108634 9.339620 2.827952 36 H 4.066924 5.511171 6.830763 11.085375 2.770619 37 H 3.275113 6.411632 7.883359 10.192942 3.500308 38 H 3.765294 1.996139 4.086636 9.639112 1.934735 39 H 5.243140 3.552159 4.839652 11.457847 2.711171 40 H 7.577118 5.915351 5.373679 15.021292 4.726319 41 H 7.552836 5.227854 5.582022 13.926103 4.710897 42 H 6.366240 3.227667 2.152016 12.879488 3.923529 43 H 3.356132 7.347522 8.724736 7.732910 5.806323 44 H 7.160548 2.101074 2.149842 11.988120 4.924123 45 H 4.091036 8.424278 10.120921 5.633837 7.123535 46 H 2.468035 5.638065 7.807834 5.651741 4.735010 47 H 5.836210 9.791435 11.655573 3.490587 8.895307 48 H 4.853907 7.547478 9.735231 3.492850 7.144983 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078112 0.000000 15 C 1.507329 2.897081 3.869495 2.494697 0.000000 16 C 3.169944 3.087172 1.393689 3.847568 4.491769 17 C 3.562864 3.641471 1.394819 3.623489 4.909772 18 C 3.672238 4.402780 5.887660 4.292493 2.217508 19 C 4.449366 4.387758 2.448824 4.869614 5.830852 20 C 4.740699 4.801023 2.438337 4.686303 6.165440 21 C 4.828558 2.528758 3.455039 6.032548 5.410088 22 C 3.915560 4.544757 6.179275 4.770779 2.436449 23 C 5.074580 5.075569 2.792874 5.197094 6.527615 24 C 4.939419 5.511981 7.017437 5.350468 3.585204 25 C 5.612333 3.474294 4.081733 6.530766 6.170852 26 C 6.159587 6.691771 8.323209 6.587699 4.722709 27 C 5.221374 5.696030 7.002982 5.436119 4.123587 28 C 7.352497 7.803624 9.419785 7.672016 5.972101 29 C 6.582600 6.965234 8.270770 6.703734 5.508379 30 C 7.535454 7.923756 9.398115 7.723672 6.301570 31 C 8.916111 9.246818 10.699516 9.037523 7.718825 32 H 1.093566 2.823436 2.632580 2.150534 2.110572 33 H 2.842563 1.091703 3.462093 4.180640 2.622265 34 H 2.744914 1.089057 2.864842 4.224337 3.064516 35 H 2.166401 4.186604 3.544981 1.090471 2.752860 36 H 2.171145 4.246146 2.707710 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223697 2.422518 2.716318 3.776985 3.753580 39 H 3.747120 3.882957 2.129605 3.621581 4.933987 40 H 5.163910 5.067191 3.424239 5.653256 6.474372 41 H 5.620681 5.709980 3.422457 5.386044 7.020785 42 H 4.985389 2.864713 3.750268 6.271224 5.563175 43 H 4.950675 5.415581 7.178693 5.814336 3.496194 44 H 6.468057 4.457379 4.879947 7.254391 7.021523 45 H 6.339449 6.911463 8.605121 6.862610 4.847034 46 H 4.575704 5.048172 6.140498 4.718307 3.721260 47 H 8.288941 8.730208 10.411786 8.629139 6.866646 48 H 7.048928 7.364339 8.505938 7.056889 6.141199 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627966 6.794394 0.000000 19 C 1.383786 2.782825 7.989661 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503140 4.153022 6.830211 4.224697 4.786060 22 C 6.652386 7.277874 1.367467 8.007325 8.547403 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896798 7.766724 1.475716 9.250553 9.139631 25 C 4.675778 4.180470 7.306993 5.288290 4.842666 26 C 9.120813 9.131345 2.510309 10.486274 10.498652 27 C 8.067672 7.524263 2.483249 9.374599 8.902695 28 C 10.308930 10.119095 3.780646 11.667214 11.499407 29 C 9.385736 8.689206 3.762904 10.674527 10.056102 30 C 10.429294 9.923379 4.269876 11.754470 11.300957 31 C 11.776649 11.142504 5.705296 13.086857 12.509682 32 H 2.753431 3.844324 4.310442 3.981216 4.814153 33 H 4.137566 4.473235 3.609988 5.461309 5.725486 34 H 2.924513 4.163911 4.685059 4.205070 5.162252 35 H 4.573155 3.832831 4.106378 5.595520 4.991236 36 H 3.389143 2.998902 5.355537 4.175110 3.850428 37 H 4.567135 4.625704 4.322655 5.534444 5.580567 38 H 3.998044 2.878850 4.908505 5.047148 4.192688 39 H 3.350037 1.083006 6.583923 3.865787 2.146103 40 H 2.151686 3.865191 8.644956 1.082420 3.409506 41 H 3.838781 2.163384 8.899945 3.399324 1.083099 42 H 3.403214 4.637613 7.079736 4.051966 5.151362 43 H 7.569218 8.314966 2.211930 8.913809 9.571536 44 H 5.560414 4.719849 8.034841 6.055920 5.273247 45 H 9.259949 9.533223 2.740588 10.625850 10.873237 46 H 7.289236 6.552380 2.671270 8.554092 7.922542 47 H 11.249155 11.154624 4.655520 12.615054 12.532640 48 H 9.710403 8.759418 4.630188 10.945414 10.094108 21 22 23 24 25 21 C 0.000000 22 C 6.879726 0.000000 23 C 4.794257 8.841030 0.000000 24 C 7.831682 2.538568 9.780702 0.000000 25 C 2.090241 7.712182 5.337704 8.008300 0.000000 26 C 8.956345 3.033330 11.088180 1.400292 9.210073 27 C 7.899076 3.763337 9.717083 1.400087 7.713730 28 C 9.984875 4.413439 12.185818 2.421514 10.026713 29 C 9.045042 4.946591 10.946909 2.421522 8.666580 30 C 10.026005 5.209402 12.123475 2.794359 9.781384 31 C 11.256989 6.620915 13.394929 4.229801 10.860537 32 H 4.832046 4.222210 4.842537 5.693606 5.970142 33 H 3.240699 3.837328 6.111861 4.603670 3.883705 34 H 2.645462 4.506833 5.150956 5.941779 4.135717 35 H 6.340952 4.877891 5.741591 4.913148 6.511712 36 H 6.021095 5.792350 4.342328 6.410444 6.494740 37 H 6.910493 4.659007 5.957930 5.393339 7.551697 38 H 3.707475 5.653486 5.091710 5.580992 3.188966 39 H 4.605842 7.257931 3.369882 7.385676 4.197509 40 H 4.711245 8.512578 2.161110 9.970308 6.014906 41 H 5.593939 9.417498 2.143793 9.809657 5.321468 42 H 1.080347 6.925077 4.875346 8.200755 3.149627 43 H 7.618104 1.079845 9.810924 2.943214 8.516120 44 H 3.134324 8.550979 5.900637 8.600374 1.080344 45 H 9.173211 2.746520 11.342642 2.161853 9.651718 46 H 7.210058 4.023727 8.801607 2.145956 6.906194 47 H 10.885142 5.077514 13.182006 3.404453 10.989035 48 H 9.312380 5.884860 11.087672 3.404658 8.695676 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805044 6.145934 8.074117 7.524362 8.389760 33 H 5.744753 4.810688 6.817068 6.047989 6.948010 34 H 7.008041 6.345498 8.214025 7.654695 8.499819 35 H 6.208004 4.753270 7.158069 5.933572 7.041447 36 H 7.668581 6.415694 8.736026 7.653727 8.731086 37 H 6.494392 5.650612 7.607809 6.897239 7.785092 38 H 6.940091 5.166846 7.779496 6.241399 7.477355 39 H 8.778626 6.965433 9.658686 8.037777 9.330829 40 H 11.148108 10.201858 12.377760 11.529005 12.553617 41 H 11.191360 9.445583 12.119489 10.520483 11.815853 42 H 9.257219 8.434492 10.368264 9.638383 10.542328 43 H 2.931364 4.299549 4.260163 5.300612 5.284872 44 H 9.805622 8.155465 10.514854 8.988985 10.142704 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261759 3.316125 0.000000 34 H 9.863774 2.595879 1.778730 0.000000 35 H 8.290717 3.058536 4.274442 4.726639 0.000000 36 H 10.018354 2.494292 4.741463 4.533669 1.776111 37 H 9.103978 2.475913 4.896142 4.856741 1.774528 38 H 8.643483 4.034869 2.566636 3.477956 3.475485 39 H 10.481067 4.297684 4.508462 4.620043 3.511443 40 H 13.912675 4.513628 6.141317 4.679873 6.473334 41 H 12.961104 5.788883 6.573284 6.162817 5.545003 42 H 11.821751 4.754465 3.634866 2.541872 6.739238 43 H 6.625170 5.158062 4.668449 5.281213 5.936029 44 H 11.126453 6.907395 4.773585 5.187333 7.119397 45 H 4.584070 6.830936 6.002458 7.062426 6.641836 46 H 4.598855 5.583474 4.264758 5.810344 3.948705 47 H 2.674809 8.949360 7.732885 9.072836 8.159121 48 H 2.675666 8.055528 6.498033 8.157921 6.177765 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975366 4.812361 0.000000 39 H 3.135356 4.678220 2.401711 0.000000 40 H 4.986882 6.192081 6.023745 4.948128 0.000000 41 H 4.510855 6.278305 4.741084 2.495395 4.297308 42 H 6.247472 7.042231 4.523975 5.261194 4.306511 43 H 6.831426 5.626112 6.641820 8.315987 9.351585 44 H 7.182068 8.308154 3.713296 4.573600 6.813160 45 H 7.950676 6.658835 7.493787 9.290993 11.200001 46 H 5.620725 5.092379 4.207773 5.937770 9.433582 47 H 9.705369 8.495272 8.826161 10.719882 13.288437 48 H 7.922211 7.343373 6.295816 8.002687 11.857126 41 42 43 44 45 41 H 0.000000 42 H 6.049605 0.000000 43 H 10.460688 7.595458 0.000000 44 H 5.553261 4.165320 9.357859 0.000000 45 H 11.635334 9.351987 2.297321 10.328868 0.000000 46 H 8.421686 7.814543 4.764749 7.318265 4.294074 47 H 13.172890 11.222023 4.718018 11.487193 2.455936 48 H 10.455788 9.999493 6.316574 8.894826 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833374 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6010488110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5589099133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 -0.000003 -0.000000 Rot= 1.000000 -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2293 1831. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 594. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000349 -0.000002853 -0.000001898 2 9 0.000000283 -0.000001902 -0.000000414 3 9 -0.000000281 0.000001539 0.000000140 4 8 -0.000000107 0.000001422 0.000000516 5 7 0.000000069 -0.000000894 0.000002440 6 7 0.000000089 -0.000000326 -0.000001230 7 7 0.000000022 0.000000536 0.000003315 8 7 0.000000289 -0.000000621 0.000004447 9 7 -0.000000282 0.000001701 -0.000000154 10 6 -0.000000079 0.000000136 0.000000105 11 6 -0.000000002 -0.000000145 -0.000001400 12 6 0.000000291 -0.000001144 0.000001131 13 6 -0.000000169 0.000000533 0.000000102 14 6 -0.000000133 0.000000934 -0.000002534 15 6 0.000000209 -0.000001099 -0.000001503 16 6 0.000000143 -0.000000476 -0.000000113 17 6 -0.000000287 0.000001935 0.000000366 18 6 0.000000160 -0.000001198 -0.000001391 19 6 -0.000000025 -0.000000202 -0.000000177 20 6 -0.000000350 0.000002282 0.000000399 21 6 0.000000222 -0.000001375 0.000003386 22 6 0.000000350 -0.000002650 -0.000001751 23 6 -0.000000085 0.000001217 0.000000151 24 6 -0.000000000 -0.000000611 -0.000001203 25 6 -0.000000140 0.000000374 0.000004513 26 6 0.000000171 -0.000001376 -0.000001514 27 6 -0.000000139 0.000000765 -0.000000515 28 6 0.000000109 -0.000000802 -0.000001271 29 6 -0.000000236 0.000001345 -0.000000249 30 6 -0.000000077 0.000000571 -0.000000588 31 6 -0.000000091 0.000001169 -0.000000408 32 1 0.000000150 -0.000001145 -0.000001809 33 1 0.000000187 -0.000001215 0.000001334 34 1 0.000000279 -0.000002149 0.000000827 35 1 -0.000000263 0.000001778 -0.000002236 36 1 -0.000000228 0.000001423 -0.000002526 37 1 -0.000000112 0.000000574 -0.000003642 38 1 -0.000000186 0.000001481 0.000001539 39 1 -0.000000421 0.000002705 0.000000556 40 1 0.000000154 -0.000001032 -0.000000305 41 1 -0.000000485 0.000003390 0.000000607 42 1 0.000000312 -0.000002400 0.000003005 43 1 0.000000479 -0.000003490 -0.000001776 44 1 -0.000000137 0.000001273 0.000005297 45 1 0.000000350 -0.000002457 -0.000001965 46 1 -0.000000187 0.000001408 -0.000000255 47 1 0.000000197 -0.000001428 -0.000001519 48 1 -0.000000358 0.000002498 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005297 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000043 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= -5.78D-11 DEPred=-7.22D-11 R= 8.00D-01 Trust test= 8.00D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00202 0.00302 0.00409 0.00509 0.00639 Eigenvalues --- 0.00906 0.01051 0.01251 0.01508 0.01529 Eigenvalues --- 0.01770 0.01865 0.01965 0.02098 0.02104 Eigenvalues --- 0.02153 0.02165 0.02192 0.02198 0.02210 Eigenvalues --- 0.02218 0.02219 0.02225 0.02252 0.02266 Eigenvalues --- 0.02275 0.02284 0.02312 0.02326 0.02495 Eigenvalues --- 0.02523 0.02761 0.02910 0.03205 0.03930 Eigenvalues --- 0.04993 0.05236 0.05423 0.05618 0.05651 Eigenvalues --- 0.05711 0.05923 0.06197 0.06452 0.07039 Eigenvalues --- 0.07928 0.08484 0.08685 0.09375 0.12500 Eigenvalues --- 0.14457 0.15251 0.15411 0.15945 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16043 0.16131 0.16137 0.16371 0.17192 Eigenvalues --- 0.17706 0.19853 0.20536 0.21986 0.22129 Eigenvalues --- 0.22823 0.23151 0.23308 0.24079 0.24141 Eigenvalues --- 0.24370 0.24772 0.24873 0.25012 0.25139 Eigenvalues --- 0.25515 0.25978 0.26071 0.26609 0.27838 Eigenvalues --- 0.28946 0.29326 0.29821 0.31357 0.32304 Eigenvalues --- 0.32770 0.33048 0.33964 0.34517 0.34547 Eigenvalues --- 0.34622 0.34685 0.34867 0.35135 0.35416 Eigenvalues --- 0.35481 0.35489 0.35536 0.35648 0.35661 Eigenvalues --- 0.35732 0.35851 0.36018 0.36082 0.36272 Eigenvalues --- 0.36721 0.40409 0.42015 0.42239 0.42605 Eigenvalues --- 0.43345 0.43632 0.44681 0.45949 0.46422 Eigenvalues --- 0.46721 0.47238 0.47632 0.47870 0.47918 Eigenvalues --- 0.48256 0.48996 0.49899 0.50245 0.52274 Eigenvalues --- 0.52585 0.53625 0.55086 0.56349 0.61358 Eigenvalues --- 0.64404 0.66496 1.28255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-2.78323260D-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: 0.72106 0.27894 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 -0.00000 0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 -0.00000 0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 -0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 0.00000 -0.00000 2.19176 R16 2.94525 -0.00000 -0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 -0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 0.00000 -0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 0.00000 -0.00000 0.00000 0.00000 2.63583 R26 2.06069 0.00000 -0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.997165D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758885 -1.708886 2.595367 2 9 0 -3.549895 -0.981855 1.771370 3 9 0 -6.992980 -0.952894 -1.393259 4 8 0 -0.814895 0.231185 -1.270373 5 7 0 -2.111719 2.017695 0.699420 6 7 0 1.553704 -1.055949 0.250854 7 7 0 -1.843988 2.724638 -0.423041 8 7 0 -3.651454 3.571104 0.626968 9 7 0 8.626123 1.001747 -1.667474 10 6 0 -1.512630 -0.224619 -0.138028 11 6 0 -0.879758 -1.584680 0.284829 12 6 0 -1.359972 0.815571 0.999482 13 6 0 -2.998399 -0.432620 -0.467547 14 6 0 -0.817428 -2.562700 -0.892866 15 6 0 0.487347 -1.413742 0.896260 16 6 0 -3.943221 -0.796307 0.490269 17 6 0 -3.470656 -0.255258 -1.767946 18 6 0 2.655983 -0.987369 1.076717 19 6 0 -5.286857 -0.977073 0.213091 20 6 0 -4.810292 -0.426563 -2.099263 21 6 0 -3.195478 2.528530 1.301650 22 6 0 2.413458 -1.305277 2.384418 23 6 0 -5.696583 -0.784503 -1.096935 24 6 0 3.950454 -0.574593 0.500787 25 6 0 -2.794209 3.643726 -0.420102 26 6 0 5.148906 -0.723999 1.209454 27 6 0 3.985158 -0.018147 -0.783506 28 6 0 6.353261 -0.318288 0.657497 29 6 0 5.184375 0.389041 -1.346541 30 6 0 6.374167 0.241669 -0.625167 31 6 0 7.619615 0.661834 -1.202072 32 1 0 -1.533295 -2.001975 1.055959 33 1 0 -0.304786 1.077918 1.097321 34 1 0 -1.724103 0.427699 1.949751 35 1 0 -0.155900 -2.177041 -1.669252 36 1 0 -1.812406 -2.713216 -1.318430 37 1 0 -0.436377 -3.529182 -0.554803 38 1 0 -1.006733 1.179320 -1.369379 39 1 0 -2.756419 0.018030 -2.534810 40 1 0 -5.984387 -1.255938 0.992398 41 1 0 -5.164707 -0.286480 -3.113102 42 1 0 -3.603690 2.118398 2.213957 43 1 0 3.097935 -1.312038 3.219589 44 1 0 -2.863445 4.390504 -1.197708 45 1 0 5.150335 -1.172002 2.196957 46 1 0 3.058041 0.092371 -1.333303 47 1 0 7.277077 -0.438618 1.211696 48 1 0 5.203440 0.821646 -2.340382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446699 0.000000 3 F 8.750548 4.676596 0.000000 4 O 4.602674 4.266601 6.291731 0.000000 5 N 5.071725 3.494957 6.085262 2.958623 0.000000 6 N 2.560236 5.325803 8.703995 3.095336 4.804563 7 N 5.961701 4.632888 6.401382 2.827421 1.353280 8 N 7.155696 4.695679 5.976092 4.775042 2.188404 9 N 9.349480 12.806863 15.743322 9.480732 11.042445 10 C 3.851530 2.893035 5.669234 1.405986 2.467428 11 C 2.835342 3.114937 6.370763 2.391700 3.829715 12 C 3.661869 2.936377 6.370515 2.406420 1.449229 13 C 5.012732 2.370349 4.133316 2.419268 2.855181 14 C 3.921929 4.130811 6.401509 2.819276 5.019022 15 C 1.745798 4.153513 7.836426 3.015944 4.309136 16 C 5.232021 1.352905 3.587928 3.733902 3.364038 17 C 6.248244 3.613997 3.610243 2.745409 3.619519 18 C 2.534929 6.244637 9.960143 4.363565 5.648340 19 C 6.539250 2.333515 2.343459 4.864052 4.391658 20 C 7.395920 4.108375 2.353634 4.133145 4.592310 21 C 5.938551 3.559360 5.814109 4.190498 1.340958 22 C 1.716104 6.003500 10.142786 5.112776 5.861620 23 C 7.494041 3.588090 1.340451 4.989246 4.891876 24 C 3.982462 7.618102 11.112573 5.147314 6.596162 25 C 7.097041 5.173935 6.301240 4.035601 2.088803 26 C 4.707764 8.720744 12.419819 6.529077 7.777769 27 C 4.968321 8.014558 11.034721 4.831119 6.596637 28 C 6.081623 9.987669 13.517784 7.443190 8.781484 29 C 6.286883 9.374870 12.251161 6.001830 7.750578 30 C 6.760761 10.282383 13.442380 7.217965 8.770351 31 C 8.192098 11.674803 14.702783 8.445773 10.007641 32 H 2.776647 2.370471 6.075146 3.303774 4.076695 33 H 3.337936 3.902273 7.420183 2.565764 2.075214 34 H 3.338720 2.313477 6.390838 3.351786 2.059529 35 H 4.386682 4.978508 6.951285 2.528425 5.199196 36 H 4.789366 3.945040 5.471990 3.109154 5.151973 37 H 3.829582 4.646929 7.094316 3.846515 5.928548 38 H 5.213286 4.582865 6.354688 0.972400 2.490742 39 H 6.454326 4.491387 4.493804 2.326747 3.856753 40 H 6.945962 2.570733 2.607769 5.835693 5.079377 41 H 8.348582 5.191265 2.597027 4.752315 5.400489 42 H 5.815982 3.132147 5.825129 4.845565 2.128366 43 H 2.453221 6.811755 11.101077 6.152360 6.676741 44 H 8.044331 6.176477 6.755975 4.637000 3.129602 45 H 4.442049 8.712708 12.664823 7.040972 8.071816 46 H 4.895415 7.379550 10.105404 3.875934 5.879222 47 H 6.783432 10.855030 14.514985 8.490543 9.718302 48 H 7.107692 9.837682 12.361177 6.141166 8.011397 6 7 8 9 10 6 N 0.000000 7 N 5.127502 0.000000 8 N 6.974579 2.255207 0.000000 9 N 7.611387 10.683641 12.751665 0.000000 10 C 3.200741 2.981468 4.423494 10.326544 0.000000 11 C 2.490471 4.472252 5.863571 10.043051 1.558557 12 C 3.542956 2.429482 3.603141 10.337766 1.548945 13 C 4.650406 3.361983 4.201697 11.773986 1.536019 14 C 3.033259 5.406525 6.925688 10.123535 2.553372 15 C 1.296797 4.929693 6.484666 8.868314 2.546306 16 C 5.508259 4.199759 4.379281 12.879335 2.574753 17 C 5.473650 3.651657 4.517671 12.162328 2.547829 18 C 1.379047 6.023122 7.795236 6.865111 4.408484 19 C 6.841120 5.095163 4.850955 14.178268 3.864487 20 C 6.813194 4.640986 4.975599 13.519015 3.842108 21 C 6.042134 2.199896 1.322903 12.284015 3.533338 22 C 2.313750 6.499838 7.978151 7.767715 4.790066 23 C 7.379490 5.254589 5.111332 14.444934 4.328791 24 C 2.457353 6.731563 8.659777 5.389627 5.511430 25 C 6.437505 1.321988 1.355175 11.788129 4.084863 26 C 3.735583 7.966097 9.809869 4.831765 6.814775 27 C 2.838820 6.452266 8.555115 4.833233 5.539399 28 C 4.872910 8.810326 10.734180 3.509115 7.906572 29 C 4.221544 7.463628 9.596465 3.510561 6.832786 30 C 5.068342 8.587436 10.637954 2.595271 7.915574 31 C 6.469703 9.717089 11.783303 1.159827 9.236660 32 H 3.327570 4.962342 5.977444 10.938611 2.141268 33 H 2.953622 2.718884 4.199690 9.349387 2.163696 34 H 3.978879 3.304609 3.917324 10.979118 2.197512 35 H 2.804710 5.331898 7.108635 9.339627 2.827952 36 H 4.066926 5.511169 6.830765 11.085381 2.770619 37 H 3.275116 6.411630 7.883360 10.192951 3.500308 38 H 3.765291 1.996137 4.086635 9.639103 1.934735 39 H 5.243140 3.552159 4.839656 11.457847 2.711172 40 H 7.577117 5.915350 5.373682 15.021287 4.726319 41 H 7.552836 5.227853 5.582027 13.926104 4.710898 42 H 6.366236 3.227668 2.152016 12.879470 3.923531 43 H 3.356132 7.347524 8.724735 7.732907 5.806323 44 H 7.160543 2.101074 2.149841 11.988099 4.924122 45 H 4.091032 8.424295 10.120939 5.633837 7.123538 46 H 2.468040 5.638022 7.807789 5.651741 4.734997 47 H 5.836207 9.791444 11.655581 3.490587 8.895308 48 H 4.853910 7.547438 9.735185 3.492850 7.144973 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909993 3.078112 0.000000 15 C 1.507329 2.897081 3.869496 2.494696 0.000000 16 C 3.169944 3.087171 1.393689 3.847569 4.491769 17 C 3.562864 3.641472 1.394819 3.623489 4.909772 18 C 3.672237 4.402777 5.887659 4.292494 2.217508 19 C 4.449366 4.387757 2.448824 4.869615 5.830852 20 C 4.740699 4.801023 2.438337 4.686304 6.165440 21 C 4.828558 2.528758 3.455041 6.032549 5.410088 22 C 3.915560 4.544757 6.179275 4.770778 2.436449 23 C 5.074580 5.075569 2.792874 5.197094 6.527615 24 C 4.939419 5.511976 7.017435 5.350471 3.585203 25 C 5.612332 3.474294 4.081733 6.530765 6.170851 26 C 6.159585 6.691775 8.323209 6.587693 4.722708 27 C 5.221376 5.696011 7.002977 5.436133 4.123588 28 C 7.352496 7.803624 9.419785 7.672013 5.972100 29 C 6.582602 6.965215 8.270765 6.703747 5.508380 30 C 7.535454 7.923746 9.398112 7.723677 6.301569 31 C 8.916111 9.246808 10.699513 9.037528 7.718825 32 H 1.093567 2.823436 2.632579 2.150534 2.110572 33 H 2.842563 1.091703 3.462093 4.180640 2.622265 34 H 2.744913 1.089057 2.864840 4.224336 3.064517 35 H 2.166401 4.186604 3.544982 1.090471 2.752860 36 H 2.171145 4.246145 2.707711 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223697 2.422518 2.716319 3.776985 3.753580 39 H 3.747120 3.882957 2.129605 3.621580 4.933988 40 H 5.163910 5.067190 3.424239 5.653257 6.474371 41 H 5.620681 5.709981 3.422457 5.386044 7.020785 42 H 4.985391 2.864713 3.750271 6.271227 5.563176 43 H 4.950675 5.415582 7.178693 5.814336 3.496194 44 H 6.468056 4.457379 4.879946 7.254389 7.021523 45 H 6.339444 6.911475 8.605122 6.862597 4.847031 46 H 4.575708 5.048142 6.140490 4.718331 3.721262 47 H 8.288938 8.730214 10.411787 8.629132 6.866644 48 H 7.048932 7.364313 8.505931 7.056908 6.141201 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627964 6.794394 0.000000 19 C 1.383786 2.782825 7.989660 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503141 4.153025 6.830207 4.224699 4.786064 22 C 6.652385 7.277875 1.367467 8.007324 8.547403 23 C 2.365087 2.384347 8.633150 1.386047 1.385025 24 C 7.896795 7.766723 1.475716 9.250550 9.139630 25 C 4.675778 4.180471 7.306989 5.288291 4.842667 26 C 9.120813 9.131345 2.510308 10.486274 10.498652 27 C 8.067665 7.524260 2.483249 9.374594 8.902693 28 C 10.308929 10.119095 3.780646 11.667213 11.499407 29 C 9.385730 8.689203 3.762904 10.674522 10.056101 30 C 10.429290 9.923377 4.269876 11.754467 11.300956 31 C 11.776645 11.142503 5.705295 13.086853 12.509682 32 H 2.753431 3.844324 4.310441 3.981216 4.814152 33 H 4.137564 4.473236 3.609984 5.461308 5.725486 34 H 2.924510 4.163909 4.685057 4.205067 5.162251 35 H 4.573156 3.832831 4.106379 5.595521 4.991236 36 H 3.389145 2.998902 5.355537 4.175112 3.850428 37 H 4.567136 4.625704 4.322656 5.534445 5.580567 38 H 3.998044 2.878851 4.908504 5.047149 4.192690 39 H 3.350037 1.083006 6.583924 3.865787 2.146103 40 H 2.151686 3.865191 8.644954 1.082420 3.409506 41 H 3.838781 2.163384 8.899945 3.399324 1.083099 42 H 3.403217 4.637617 7.079732 4.051970 5.151366 43 H 7.569216 8.314966 2.211929 8.913808 9.571536 44 H 5.560413 4.719849 8.034837 6.055920 5.273248 45 H 9.259950 9.533223 2.740587 10.625850 10.873236 46 H 7.289227 6.552376 2.671270 8.554085 7.922540 47 H 11.249155 11.154624 4.655519 12.615054 12.532641 48 H 9.710395 8.759415 4.630188 10.945408 10.094107 21 22 23 24 25 21 C 0.000000 22 C 6.879726 0.000000 23 C 4.794260 8.841029 0.000000 24 C 7.831673 2.538567 9.780701 0.000000 25 C 2.090242 7.712183 5.337705 8.008291 0.000000 26 C 8.956349 3.033331 11.088179 1.400292 9.210079 27 C 7.899049 3.763334 9.717080 1.400087 7.713701 28 C 9.984875 4.413439 12.185817 2.421514 10.026714 29 C 9.045013 4.946589 10.946906 2.421522 8.666549 30 C 10.025990 5.209401 12.123474 2.794358 9.781368 31 C 11.256972 6.620914 13.394927 4.229801 10.860519 32 H 4.832048 4.222209 4.842536 5.693605 5.970142 33 H 3.240698 3.837329 6.111861 4.603663 3.883705 34 H 2.645462 4.506835 5.150954 5.941775 4.135717 35 H 6.340953 4.877890 5.741592 4.913151 6.511710 36 H 6.021097 5.792349 4.342329 6.410446 6.494739 37 H 6.910494 4.659005 5.957931 5.393343 7.551696 38 H 3.707475 5.653488 5.091711 5.580988 3.188965 39 H 4.605845 7.257933 3.369882 7.385676 4.197510 40 H 4.711247 8.512577 2.161110 9.970305 6.014906 41 H 5.593942 9.417498 2.143793 9.809657 5.321469 42 H 1.080347 6.925076 4.875350 8.200747 3.149627 43 H 7.618103 1.079845 9.810924 2.943213 8.516120 44 H 3.134324 8.550980 5.900638 8.600366 1.080344 45 H 9.173227 2.746524 11.342641 2.161852 9.651736 46 H 7.210017 4.023724 8.801603 2.145956 6.906148 47 H 10.885149 5.077515 13.182006 3.404453 10.989045 48 H 9.312340 5.884857 11.087668 3.404658 8.695631 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805042 6.145936 8.074115 7.524364 8.389760 33 H 5.744757 4.810664 6.817069 6.047967 6.948000 34 H 7.008045 6.345481 8.214026 7.654678 8.499811 35 H 6.207998 4.753286 7.158066 5.933587 7.041452 36 H 7.668575 6.415707 8.736023 7.653740 8.731091 37 H 6.494385 5.650632 7.607805 6.897258 7.785099 38 H 6.940093 5.166831 7.779497 6.241384 7.477348 39 H 8.778627 6.965432 9.658686 8.037776 9.330829 40 H 11.148107 10.201852 12.377758 11.528999 12.553613 41 H 11.191359 9.445584 12.119490 10.520483 11.815853 42 H 9.257223 8.434466 10.368263 9.638356 10.542314 43 H 2.931367 4.299545 4.260164 5.300607 5.284870 44 H 9.805628 8.155435 10.514855 8.988952 10.142688 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261747 3.316125 0.000000 34 H 9.863765 2.595878 1.778730 0.000000 35 H 8.290724 3.058536 4.274441 4.726638 0.000000 36 H 10.018360 2.494292 4.741463 4.533669 1.776111 37 H 9.103987 2.475913 4.896141 4.856741 1.774528 38 H 8.643475 4.034869 2.566636 3.477956 3.475485 39 H 10.481067 4.297683 4.508464 4.620042 3.511442 40 H 13.912671 4.513627 6.141316 4.679869 6.473335 41 H 12.961104 5.788882 6.573285 6.162815 5.545004 42 H 11.821735 4.754468 3.634865 2.541872 6.739240 43 H 6.625168 5.158061 4.668449 5.281214 5.936029 44 H 11.126434 6.907394 4.773586 5.187333 7.119395 45 H 4.584070 6.830932 6.002473 7.062439 6.641822 46 H 4.598855 5.583477 4.264720 5.810317 3.948735 47 H 2.674809 8.949357 7.732892 9.072843 8.159113 48 H 2.675666 8.055531 6.498003 8.157897 6.177788 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975366 4.812362 0.000000 39 H 3.135354 4.678219 2.401713 0.000000 40 H 4.986884 6.192082 6.023746 4.948128 0.000000 41 H 4.510855 6.278305 4.741085 2.495395 4.297308 42 H 6.247475 7.042234 4.523975 5.261198 4.306514 43 H 6.831425 5.626111 6.641821 8.315988 9.351583 44 H 7.182067 8.308153 3.713294 4.573600 6.813160 45 H 7.950664 6.658816 7.493794 9.290993 11.200001 46 H 5.620747 5.092412 4.207748 5.937768 9.433574 47 H 9.705362 8.495262 8.826164 10.719883 13.288436 48 H 7.922231 7.343401 6.295794 8.002685 11.857118 41 42 43 44 45 41 H 0.000000 42 H 6.049609 0.000000 43 H 10.460688 7.595457 0.000000 44 H 5.553262 4.165320 9.357860 0.000000 45 H 11.635333 9.352003 2.297331 10.328886 0.000000 46 H 8.421686 7.814505 4.764743 7.318219 4.294074 47 H 13.172890 11.222030 4.718021 11.487203 2.455937 48 H 10.455789 9.999456 6.316568 8.894778 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833373 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6013474630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5592085633 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3611 233. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000404 -0.000002825 -0.000001862 2 9 0.000000260 -0.000001888 -0.000000381 3 9 -0.000000219 0.000001557 0.000000165 4 8 -0.000000195 0.000001308 0.000000490 5 7 0.000000048 -0.000000689 0.000002770 6 7 -0.000000000 -0.000000336 -0.000001304 7 7 0.000000033 0.000000464 0.000003281 8 7 0.000000136 -0.000000798 0.000004565 9 7 -0.000000356 0.000001625 -0.000000123 10 6 0.000000007 0.000000121 0.000000040 11 6 0.000000008 -0.000000292 -0.000001505 12 6 0.000000192 -0.000001102 0.000001192 13 6 -0.000000090 0.000000495 0.000000099 14 6 -0.000000146 0.000000920 -0.000002552 15 6 0.000000157 -0.000000975 -0.000001497 16 6 0.000000055 -0.000000557 -0.000000197 17 6 -0.000000263 0.000001937 0.000000389 18 6 0.000000133 -0.000001142 -0.000001380 19 6 0.000000042 -0.000000203 -0.000000120 20 6 -0.000000333 0.000002283 0.000000389 21 6 0.000000219 -0.000001377 0.000003275 22 6 0.000000367 -0.000002699 -0.000001645 23 6 -0.000000187 0.000001201 0.000000140 24 6 0.000000122 -0.000000609 -0.000001129 25 6 -0.000000047 0.000000539 0.000004477 26 6 0.000000149 -0.000001340 -0.000001466 27 6 -0.000000136 0.000000719 -0.000000554 28 6 0.000000048 -0.000000833 -0.000001039 29 6 -0.000000312 0.000001317 -0.000000389 30 6 -0.000000239 0.000000549 -0.000000602 31 6 0.000000220 0.000001336 -0.000000547 32 1 0.000000148 -0.000001145 -0.000001815 33 1 0.000000200 -0.000001209 0.000001310 34 1 0.000000321 -0.000002117 0.000000832 35 1 -0.000000283 0.000001778 -0.000002213 36 1 -0.000000221 0.000001412 -0.000002545 37 1 -0.000000119 0.000000578 -0.000003644 38 1 -0.000000208 0.000001461 0.000001529 39 1 -0.000000375 0.000002762 0.000000558 40 1 0.000000150 -0.000001044 -0.000000328 41 1 -0.000000487 0.000003393 0.000000595 42 1 0.000000393 -0.000002363 0.000002886 43 1 0.000000488 -0.000003536 -0.000001802 44 1 -0.000000128 0.000001312 0.000005270 45 1 0.000000332 -0.000002360 -0.000001957 46 1 -0.000000192 0.000001323 -0.000000301 47 1 0.000000223 -0.000001341 -0.000001485 48 1 -0.000000322 0.000002389 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005270 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000095 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -1.59D-11 DEPred=-1.00D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00202 0.00302 0.00409 0.00509 0.00639 Eigenvalues --- 0.00906 0.01051 0.01251 0.01508 0.01529 Eigenvalues --- 0.01770 0.01865 0.01965 0.02098 0.02104 Eigenvalues --- 0.02153 0.02165 0.02192 0.02198 0.02210 Eigenvalues --- 0.02218 0.02219 0.02225 0.02252 0.02266 Eigenvalues --- 0.02275 0.02284 0.02312 0.02326 0.02495 Eigenvalues --- 0.02523 0.02761 0.02910 0.03205 0.03930 Eigenvalues --- 0.04993 0.05236 0.05423 0.05618 0.05651 Eigenvalues --- 0.05711 0.05923 0.06197 0.06452 0.07039 Eigenvalues --- 0.07928 0.08484 0.08685 0.09375 0.12500 Eigenvalues --- 0.14457 0.15251 0.15411 0.15945 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16043 0.16131 0.16137 0.16371 0.17192 Eigenvalues --- 0.17706 0.19853 0.20536 0.21986 0.22129 Eigenvalues --- 0.22823 0.23151 0.23308 0.24079 0.24141 Eigenvalues --- 0.24370 0.24772 0.24873 0.25012 0.25139 Eigenvalues --- 0.25515 0.25978 0.26071 0.26609 0.27838 Eigenvalues --- 0.28946 0.29326 0.29821 0.31357 0.32304 Eigenvalues --- 0.32770 0.33048 0.33964 0.34517 0.34547 Eigenvalues --- 0.34622 0.34685 0.34867 0.35135 0.35416 Eigenvalues --- 0.35481 0.35489 0.35536 0.35648 0.35661 Eigenvalues --- 0.35732 0.35851 0.36018 0.36082 0.36272 Eigenvalues --- 0.36721 0.40409 0.42015 0.42239 0.42605 Eigenvalues --- 0.43345 0.43632 0.44681 0.45949 0.46422 Eigenvalues --- 0.46721 0.47238 0.47632 0.47870 0.47918 Eigenvalues --- 0.48256 0.48996 0.49899 0.50245 0.52274 Eigenvalues --- 0.52585 0.53625 0.55086 0.56349 0.61358 Eigenvalues --- 0.64404 0.66496 1.28255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.54298932D-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: 0.20654 0.79346 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 -0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 0.00000 -0.00000 2.65693 R6 1.83757 0.00000 -0.00000 0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 0.00000 -0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 -0.00000 0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 -0.00000 0.00000 -0.00000 0.00000 2.94525 R17 2.92708 0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 -0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 -0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 -0.00000 0.00000 -0.00000 2.06302 R23 2.05802 0.00000 -0.00000 0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 0.00000 0.00000 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0.00000 -0.00000 -0.00162 D79 0.00299 -0.00000 0.00000 0.00000 0.00000 0.00299 D80 -3.13697 -0.00000 0.00000 -0.00000 0.00000 -3.13697 D81 0.00061 -0.00000 0.00000 -0.00000 0.00000 0.00061 D82 -3.14092 -0.00000 0.00000 -0.00000 0.00000 -3.14092 D83 3.13442 0.00000 0.00000 -0.00000 0.00000 3.13442 D84 -0.00711 0.00000 0.00000 -0.00000 0.00000 -0.00711 D85 0.00341 0.00000 -0.00000 0.00000 -0.00000 0.00341 D86 -3.12310 -0.00000 -0.00000 0.00000 -0.00000 -3.12310 D87 3.13050 0.00000 0.00000 0.00000 0.00000 3.13050 D88 0.00399 -0.00000 -0.00000 0.00000 0.00000 0.00399 D89 -2.92812 -0.00000 -0.00002 0.00000 -0.00002 -2.92813 D90 0.21518 -0.00000 -0.00002 0.00000 -0.00002 0.21516 D91 0.22850 -0.00000 -0.00002 -0.00000 -0.00002 0.22848 D92 -2.91140 -0.00000 -0.00002 -0.00000 -0.00002 -2.91142 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00069 0.00000 -0.00000 -0.00000 -0.00000 0.00069 D95 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 D96 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 D97 3.13973 -0.00000 -0.00000 0.00000 -0.00000 3.13973 D98 -0.00241 0.00000 -0.00000 0.00000 0.00000 -0.00241 D99 -0.00193 0.00000 -0.00000 0.00000 -0.00000 -0.00193 D100 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D101 -3.13027 -0.00000 -0.00000 -0.00000 -0.00000 -3.13027 D102 0.02490 -0.00000 -0.00000 -0.00000 -0.00000 0.02490 D103 0.00963 0.00000 -0.00000 -0.00000 -0.00000 0.00963 D104 -3.11839 -0.00000 -0.00000 -0.00000 -0.00000 -3.11839 D105 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D106 -0.00718 -0.00000 0.00000 0.00000 0.00000 -0.00718 D107 -0.00762 0.00000 0.00000 0.00000 0.00000 -0.00762 D108 3.13607 -0.00000 0.00000 0.00000 0.00000 3.13607 D109 -0.00514 -0.00000 0.00000 0.00000 0.00000 -0.00514 D110 -3.13997 -0.00000 -0.00000 0.00000 -0.00000 -3.13997 D111 3.12308 -0.00000 0.00000 0.00000 0.00000 3.12309 D112 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D113 0.00116 -0.00000 -0.00000 0.00000 -0.00000 0.00116 D114 -3.13859 -0.00000 -0.00000 0.00000 -0.00000 -3.13859 D115 3.14063 0.00000 -0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 0.00000 -0.00000 0.00000 -0.00000 0.00088 D117 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 -0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.569987D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758885 -1.708882 2.595367 2 9 0 -3.549896 -0.981861 1.771366 3 9 0 -6.992978 -0.952894 -1.393267 4 8 0 -0.814894 0.231193 -1.270369 5 7 0 -2.111724 2.017694 0.699428 6 7 0 1.553705 -1.055948 0.250853 7 7 0 -1.843992 2.724643 -0.423029 8 7 0 -3.651463 3.571099 0.626978 9 7 0 8.626127 1.001732 -1.667482 10 6 0 -1.512631 -0.224616 -0.138027 11 6 0 -0.879757 -1.584677 0.284828 12 6 0 -1.359975 0.815570 0.999487 13 6 0 -2.998399 -0.432618 -0.467548 14 6 0 -0.817425 -2.562695 -0.892869 15 6 0 0.487348 -1.413740 0.896259 16 6 0 -3.943221 -0.796310 0.490266 17 6 0 -3.470654 -0.255252 -1.767946 18 6 0 2.655984 -0.987366 1.076717 19 6 0 -5.286857 -0.977077 0.213086 20 6 0 -4.810290 -0.426557 -2.099266 21 6 0 -3.195486 2.528524 1.301658 22 6 0 2.413458 -1.305273 2.384418 23 6 0 -5.696582 -0.784503 -1.096940 24 6 0 3.950456 -0.574593 0.500785 25 6 0 -2.794216 3.643727 -0.420090 26 6 0 5.148905 -0.723979 1.209461 27 6 0 3.985163 -0.018170 -0.783517 28 6 0 6.353260 -0.318272 0.657504 29 6 0 5.184380 0.389013 -1.346553 30 6 0 6.374170 0.241661 -0.625171 31 6 0 7.619618 0.661823 -1.202078 32 1 0 -1.533294 -2.001974 1.055957 33 1 0 -0.304790 1.077919 1.097328 34 1 0 -1.724106 0.427695 1.949754 35 1 0 -0.155898 -2.177033 -1.669254 36 1 0 -1.812404 -2.713210 -1.318434 37 1 0 -0.436374 -3.529177 -0.554809 38 1 0 -1.006733 1.179327 -1.369372 39 1 0 -2.756417 0.018040 -2.534809 40 1 0 -5.984387 -1.255945 0.992391 41 1 0 -5.164704 -0.286472 -3.113105 42 1 0 -3.603699 2.118387 2.213962 43 1 0 3.097934 -1.312034 3.219589 44 1 0 -2.863452 4.390507 -1.197694 45 1 0 5.150331 -1.171962 2.196974 46 1 0 3.058048 0.092333 -1.333321 47 1 0 7.277074 -0.438586 1.211709 48 1 0 5.203448 0.821601 -2.340403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446700 0.000000 3 F 8.750548 4.676596 0.000000 4 O 4.602672 4.266601 6.291731 0.000000 5 N 5.071721 3.494957 6.085262 2.958623 0.000000 6 N 2.560235 5.325805 8.703995 3.095337 4.804567 7 N 5.961696 4.632888 6.401382 2.827422 1.353280 8 N 7.155692 4.695677 5.976088 4.775042 2.188404 9 N 9.349481 12.806868 15.743322 9.480734 11.042458 10 C 3.851528 2.893035 5.669235 1.405986 2.467428 11 C 2.835342 3.114937 6.370763 2.391700 3.829715 12 C 3.661866 2.936378 6.370515 2.406419 1.449229 13 C 5.012732 2.370349 4.133316 2.419268 2.855181 14 C 3.921931 4.130809 6.401508 2.819277 5.019022 15 C 1.745798 4.153513 7.836426 3.015943 4.309136 16 C 5.232021 1.352905 3.587928 3.733902 3.364038 17 C 6.248243 3.613997 3.610243 2.745409 3.619518 18 C 2.534929 6.244639 9.960144 4.363564 5.648342 19 C 6.539251 2.333515 2.343459 4.864052 4.391658 20 C 7.395920 4.108375 2.353634 4.133145 4.592310 21 C 5.938547 3.559359 5.814107 4.190497 1.340958 22 C 1.716104 6.003501 10.142786 5.112774 5.861619 23 C 7.494042 3.588090 1.340451 4.989247 4.891876 24 C 3.982462 7.618105 11.112573 5.147314 6.596168 25 C 7.097037 5.173934 6.301238 4.035601 2.088803 26 C 4.707763 8.720744 12.419819 6.529074 7.777765 27 C 4.968322 8.014565 11.034721 4.831124 6.596658 28 C 6.081623 9.987670 13.517784 7.443188 8.781483 29 C 6.286884 9.374877 12.251161 6.001834 7.750598 30 C 6.760762 10.282388 13.442380 7.217966 8.770362 31 C 8.192099 11.674807 14.702783 8.445775 10.007653 32 H 2.776647 2.370470 6.075147 3.303774 4.076693 33 H 3.337932 3.902274 7.420184 2.565763 2.075214 34 H 3.338716 2.313479 6.390840 3.351786 2.059529 35 H 4.386683 4.978507 6.951283 2.528426 5.199197 36 H 4.789368 3.945037 5.471989 3.109155 5.151973 37 H 3.829585 4.646927 7.094315 3.846516 5.928548 38 H 5.213283 4.582865 6.354688 0.972400 2.490742 39 H 6.454326 4.491387 4.493804 2.326748 3.856752 40 H 6.945963 2.570733 2.607769 5.835693 5.079377 41 H 8.348582 5.191265 2.597027 4.752315 5.400489 42 H 5.815978 3.132144 5.825125 4.845564 2.128366 43 H 2.453221 6.811756 11.101078 6.152357 6.676739 44 H 8.044327 6.176476 6.755973 4.637000 3.129602 45 H 4.442049 8.712706 12.664824 7.040968 8.071802 46 H 4.895417 7.379560 10.105405 3.875942 5.879253 47 H 6.783432 10.855029 14.514985 8.490540 9.718296 48 H 7.107693 9.837691 12.361177 6.141173 8.011426 6 7 8 9 10 6 N 0.000000 7 N 5.127506 0.000000 8 N 6.974583 2.255207 0.000000 9 N 7.611387 10.683654 12.751683 0.000000 10 C 3.200743 2.981468 4.423493 10.326547 0.000000 11 C 2.490471 4.472253 5.863570 10.043050 1.558557 12 C 3.542959 2.429482 3.603141 10.337776 1.548945 13 C 4.650407 3.361983 4.201694 11.773988 1.536020 14 C 3.033257 5.406526 6.925687 10.123530 2.553372 15 C 1.296797 4.929693 6.484666 8.868314 2.546306 16 C 5.508260 4.199759 4.379278 12.879338 2.574753 17 C 5.473650 3.651657 4.517667 12.162328 2.547829 18 C 1.379048 6.023124 7.795239 6.865111 4.408484 19 C 6.841121 5.095164 4.850951 14.178270 3.864487 20 C 6.813194 4.640986 4.975595 13.519014 3.842108 21 C 6.042139 2.199896 1.322903 12.284031 3.533337 22 C 2.313750 6.499836 7.978150 7.767716 4.790065 23 C 7.379491 5.254589 5.111328 14.444935 4.328791 24 C 2.457353 6.731568 8.659784 5.389628 5.511432 25 C 6.437509 1.321988 1.355175 11.788145 4.084862 26 C 3.735585 7.966092 9.809865 4.831765 6.814774 27 C 2.838818 6.452288 8.555139 4.833233 5.539405 28 C 4.872911 8.810325 10.734181 3.509115 7.906572 29 C 4.221543 7.463650 9.596490 3.510561 6.832791 30 C 5.068342 8.587447 10.637968 2.595271 7.915576 31 C 6.469702 9.717101 11.783319 1.159827 9.236663 32 H 3.327570 4.962342 5.977442 10.938611 2.141267 33 H 2.953626 2.718883 4.199690 9.349398 2.163696 34 H 3.978882 3.304609 3.917325 10.979127 2.197513 35 H 2.804708 5.331900 7.108634 9.339621 2.827952 36 H 4.066924 5.511170 6.830763 11.085376 2.770619 37 H 3.275113 6.411631 7.883358 10.192944 3.500308 38 H 3.765292 1.996138 4.086635 9.639108 1.934735 39 H 5.243140 3.552159 4.839652 11.457846 2.711172 40 H 7.577118 5.915350 5.373678 15.021290 4.726319 41 H 7.552836 5.227853 5.582023 13.926102 4.710898 42 H 6.366240 3.227668 2.152016 12.879486 3.923529 43 H 3.356132 7.347521 8.724734 7.732910 5.806322 44 H 7.160547 2.101074 2.149841 11.988116 4.924122 45 H 4.091035 8.424280 10.120924 5.633837 7.123535 46 H 2.468036 5.638056 7.807825 5.651741 4.735006 47 H 5.836209 9.791437 11.655574 3.490587 8.895307 48 H 4.853908 7.547470 9.735222 3.492850 7.144980 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909993 3.078112 0.000000 15 C 1.507329 2.897081 3.869496 2.494696 0.000000 16 C 3.169943 3.087171 1.393689 3.847568 4.491769 17 C 3.562864 3.641472 1.394819 3.623490 4.909772 18 C 3.672237 4.402779 5.887660 4.292493 2.217508 19 C 4.449366 4.387758 2.448824 4.869614 5.830852 20 C 4.740699 4.801023 2.438337 4.686303 6.165441 21 C 4.828557 2.528758 3.455039 6.032547 5.410088 22 C 3.915560 4.544756 6.179275 4.770779 2.436449 23 C 5.074580 5.075569 2.792874 5.197093 6.527616 24 C 4.939419 5.511980 7.017436 5.350469 3.585203 25 C 5.612332 3.474294 4.081732 6.530765 6.170851 26 C 6.159587 6.691772 8.323209 6.587698 4.722709 27 C 5.221374 5.696027 7.002980 5.436121 4.123587 28 C 7.352497 7.803624 9.419785 7.672016 5.972101 29 C 6.582600 6.965231 8.270768 6.703737 5.508379 30 C 7.535454 7.923754 9.398114 7.723673 6.301570 31 C 8.916111 9.246817 10.699515 9.037524 7.718825 32 H 1.093567 2.823435 2.632580 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180640 2.622266 34 H 2.744913 1.089057 2.864841 4.224336 3.064517 35 H 2.166401 4.186604 3.544981 1.090471 2.752860 36 H 2.171145 4.246145 2.707710 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223697 2.422518 2.716319 3.776986 3.753579 39 H 3.747120 3.882957 2.129605 3.621581 4.933988 40 H 5.163910 5.067190 3.424239 5.653255 6.474372 41 H 5.620681 5.709981 3.422457 5.386044 7.020785 42 H 4.985389 2.864713 3.750269 6.271224 5.563176 43 H 4.950675 5.415580 7.178693 5.814337 3.496194 44 H 6.468056 4.457379 4.879945 7.254389 7.021523 45 H 6.339448 6.911465 8.605121 6.862608 4.847033 46 H 4.575704 5.048167 6.140495 4.718311 3.721260 47 H 8.288940 8.730210 10.411786 8.629138 6.866646 48 H 7.048928 7.364334 8.505936 7.056892 6.141199 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627966 6.794394 0.000000 19 C 1.383786 2.782825 7.989661 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503139 4.153022 6.830210 4.224697 4.786061 22 C 6.652385 7.277874 1.367467 8.007325 8.547403 23 C 2.365087 2.384347 8.633150 1.386047 1.385025 24 C 7.896797 7.766723 1.475716 9.250552 9.139630 25 C 4.675777 4.180469 7.306992 5.288289 4.842665 26 C 9.120813 9.131345 2.510309 10.486274 10.498651 27 C 8.067670 7.524262 2.483249 9.374597 8.902694 28 C 10.308929 10.119095 3.780646 11.667213 11.499407 29 C 9.385734 8.689204 3.762904 10.674525 10.056101 30 C 10.429293 9.923378 4.269876 11.754469 11.300956 31 C 11.776648 11.142503 5.705296 13.086855 12.509681 32 H 2.753431 3.844325 4.310441 3.981216 4.814153 33 H 4.137565 4.473236 3.609987 5.461308 5.725486 34 H 2.924512 4.163910 4.685059 4.205068 5.162252 35 H 4.573154 3.832830 4.106378 5.595519 4.991235 36 H 3.389143 2.998903 5.355537 4.175109 3.850428 37 H 4.567135 4.625705 4.322655 5.534443 5.580567 38 H 3.998044 2.878851 4.908503 5.047149 4.192690 39 H 3.350037 1.083006 6.583923 3.865787 2.146103 40 H 2.151686 3.865191 8.644955 1.082420 3.409506 41 H 3.838781 2.163384 8.899945 3.399324 1.083099 42 H 3.403214 4.637614 7.079735 4.051966 5.151363 43 H 7.569217 8.314966 2.211930 8.913809 9.571535 44 H 5.560412 4.719847 8.034839 6.055919 5.273246 45 H 9.259949 9.533223 2.740588 10.625850 10.873236 46 H 7.289233 6.552378 2.671270 8.554089 7.922541 47 H 11.249155 11.154623 4.655520 12.615054 12.532640 48 H 9.710401 8.759416 4.630188 10.945412 10.094107 21 22 23 24 25 21 C 0.000000 22 C 6.879725 0.000000 23 C 4.794257 8.841030 0.000000 24 C 7.831680 2.538568 9.780701 0.000000 25 C 2.090241 7.712181 5.337703 8.008298 0.000000 26 C 8.956346 3.033330 11.088179 1.400292 9.210074 27 C 7.899071 3.763336 9.717081 1.400087 7.713725 28 C 9.984875 4.413439 12.185817 2.421514 10.026713 29 C 9.045037 4.946591 10.946907 2.421522 8.666574 30 C 10.026002 5.209402 12.123474 2.794359 9.781381 31 C 11.256986 6.620915 13.394928 4.229802 10.860534 32 H 4.832045 4.222210 4.842537 5.693605 5.970141 33 H 3.240699 3.837327 6.111861 4.603669 3.883705 34 H 2.645462 4.506833 5.150955 5.941779 4.135717 35 H 6.340952 4.877891 5.741590 4.913149 6.511711 36 H 6.021094 5.792350 4.342328 6.410444 6.494739 37 H 6.910492 4.659007 5.957930 5.393340 7.551696 38 H 3.707475 5.653484 5.091712 5.580990 3.188965 39 H 4.605843 7.257931 3.369882 7.385675 4.197508 40 H 4.711244 8.512578 2.161110 9.970307 6.014905 41 H 5.593939 9.417498 2.143793 9.809656 5.321467 42 H 1.080347 6.925076 4.875347 8.200754 3.149627 43 H 7.618102 1.079845 9.810924 2.943214 8.516118 44 H 3.134324 8.550978 5.900636 8.600372 1.080344 45 H 9.173214 2.746522 11.342642 2.161853 9.651721 46 H 7.210050 4.023727 8.801605 2.145956 6.906185 47 H 10.885143 5.077515 13.182006 3.404453 10.989037 48 H 9.312373 5.884859 11.087670 3.404658 8.695667 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805043 6.145934 8.074117 7.524362 8.389760 33 H 5.744753 4.810684 6.817069 6.047986 6.948009 34 H 7.008042 6.345495 8.214026 7.654693 8.499819 35 H 6.208003 4.753273 7.158069 5.933574 7.041448 36 H 7.668580 6.415696 8.736025 7.653729 8.731087 37 H 6.494391 5.650616 7.607808 6.897242 7.785093 38 H 6.940089 5.166841 7.779494 6.241394 7.477351 39 H 8.778626 6.965432 9.658685 8.037776 9.330828 40 H 11.148107 10.201856 12.377760 11.529003 12.553616 41 H 11.191359 9.445582 12.119489 10.520482 11.815852 42 H 9.257221 8.434487 10.368264 9.638378 10.542326 43 H 2.931365 4.299549 4.260164 5.300611 5.284872 44 H 9.805623 8.155459 10.514854 8.988978 10.142701 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261758 3.316124 0.000000 34 H 9.863774 2.595877 1.778730 0.000000 35 H 8.290719 3.058536 4.274443 4.726638 0.000000 36 H 10.018355 2.494292 4.741463 4.533668 1.776111 37 H 9.103979 2.475913 4.896142 4.856740 1.774528 38 H 8.643479 4.034869 2.566635 3.477955 3.475486 39 H 10.481066 4.297684 4.508463 4.620043 3.511443 40 H 13.912674 4.513627 6.141316 4.679871 6.473333 41 H 12.961103 5.788883 6.573285 6.162816 5.545003 42 H 11.821749 4.754464 3.634866 2.541872 6.739238 43 H 6.625170 5.158061 4.668447 5.281213 5.936029 44 H 11.126450 6.907393 4.773586 5.187333 7.119396 45 H 4.584070 6.830936 6.002461 7.062429 6.641834 46 H 4.598855 5.583474 4.264752 5.810339 3.948711 47 H 2.674809 8.949359 7.732886 9.072838 8.159120 48 H 2.675666 8.055528 6.498028 8.157917 6.177770 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975368 4.812362 0.000000 39 H 3.135356 4.678221 2.401713 0.000000 40 H 4.986881 6.192081 6.023746 4.948128 0.000000 41 H 4.510856 6.278306 4.741086 2.495395 4.297308 42 H 6.247472 7.042231 4.523975 5.261195 4.306511 43 H 6.831426 5.626112 6.641818 8.315987 9.351584 44 H 7.182067 8.308153 3.713295 4.573598 6.813158 45 H 7.950674 6.658832 7.493786 9.290993 11.200001 46 H 5.620729 5.092386 4.207767 5.937769 9.433579 47 H 9.705367 8.495270 8.826159 10.719882 13.288436 48 H 7.922215 7.343378 6.295810 8.002685 11.857123 41 42 43 44 45 41 H 0.000000 42 H 6.049606 0.000000 43 H 10.460688 7.595456 0.000000 44 H 5.553260 4.165320 9.357858 0.000000 45 H 11.635334 9.351991 2.297324 10.328871 0.000000 46 H 8.421685 7.814536 4.764748 7.318256 4.294074 47 H 13.172889 11.222025 4.718020 11.487195 2.455936 48 H 10.455787 9.999487 6.316573 8.894817 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833374 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6012239381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5590850361 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3212 2879. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3061 377. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000376 -0.000002809 -0.000001874 2 9 0.000000250 -0.000001891 -0.000000397 3 9 -0.000000223 0.000001554 0.000000165 4 8 -0.000000233 0.000001278 0.000000459 5 7 0.000000165 -0.000000697 0.000002631 6 7 0.000000050 -0.000000290 -0.000001270 7 7 -0.000000110 0.000000397 0.000003300 8 7 0.000000137 -0.000000667 0.000004498 9 7 -0.000000261 0.000001678 -0.000000157 10 6 0.000000024 0.000000114 0.000000107 11 6 0.000000020 -0.000000323 -0.000001504 12 6 0.000000169 -0.000001078 0.000001211 13 6 -0.000000047 0.000000508 0.000000064 14 6 -0.000000163 0.000000928 -0.000002550 15 6 0.000000101 -0.000001000 -0.000001496 16 6 0.000000088 -0.000000532 -0.000000116 17 6 -0.000000264 0.000001920 0.000000375 18 6 0.000000184 -0.000001187 -0.000001374 19 6 0.000000009 -0.000000200 -0.000000138 20 6 -0.000000327 0.000002285 0.000000391 21 6 0.000000232 -0.000001402 0.000003314 22 6 0.000000402 -0.000002663 -0.000001695 23 6 -0.000000167 0.000001219 0.000000135 24 6 0.000000073 -0.000000614 -0.000001135 25 6 0.000000015 0.000000487 0.000004527 26 6 0.000000152 -0.000001409 -0.000001511 27 6 -0.000000126 0.000000788 -0.000000505 28 6 0.000000097 -0.000000818 -0.000001208 29 6 -0.000000221 0.000001377 -0.000000293 30 6 -0.000000106 0.000000591 -0.000000636 31 6 -0.000000118 0.000001209 -0.000000407 32 1 0.000000147 -0.000001154 -0.000001823 33 1 0.000000190 -0.000001210 0.000001317 34 1 0.000000306 -0.000002110 0.000000838 35 1 -0.000000278 0.000001782 -0.000002221 36 1 -0.000000230 0.000001411 -0.000002550 37 1 -0.000000116 0.000000577 -0.000003646 38 1 -0.000000213 0.000001487 0.000001515 39 1 -0.000000367 0.000002745 0.000000547 40 1 0.000000151 -0.000001034 -0.000000320 41 1 -0.000000482 0.000003384 0.000000600 42 1 0.000000369 -0.000002373 0.000002947 43 1 0.000000496 -0.000003535 -0.000001803 44 1 -0.000000138 0.000001305 0.000005275 45 1 0.000000335 -0.000002448 -0.000001967 46 1 -0.000000202 0.000001380 -0.000000282 47 1 0.000000199 -0.000001409 -0.000001513 48 1 -0.000000344 0.000002450 0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005275 RMS 0.000001451 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 0.000000018 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= 1.41D-11 DEPred=-3.57D-11 R=-3.95D-01 Trust test=-3.95D-01 RLast= 3.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00202 0.00302 0.00409 0.00509 0.00639 Eigenvalues --- 0.00906 0.01051 0.01251 0.01508 0.01529 Eigenvalues --- 0.01770 0.01865 0.01965 0.02098 0.02104 Eigenvalues --- 0.02153 0.02165 0.02192 0.02198 0.02210 Eigenvalues --- 0.02218 0.02219 0.02225 0.02252 0.02266 Eigenvalues --- 0.02275 0.02284 0.02312 0.02326 0.02495 Eigenvalues --- 0.02523 0.02761 0.02910 0.03205 0.03930 Eigenvalues --- 0.04993 0.05236 0.05423 0.05618 0.05651 Eigenvalues --- 0.05711 0.05923 0.06197 0.06452 0.07039 Eigenvalues --- 0.07928 0.08484 0.08685 0.09375 0.12500 Eigenvalues --- 0.14457 0.15251 0.15411 0.15945 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16009 0.16024 Eigenvalues --- 0.16043 0.16131 0.16137 0.16371 0.17192 Eigenvalues --- 0.17706 0.19853 0.20536 0.21986 0.22129 Eigenvalues --- 0.22823 0.23151 0.23308 0.24079 0.24141 Eigenvalues --- 0.24370 0.24772 0.24873 0.25012 0.25139 Eigenvalues --- 0.25515 0.25978 0.26071 0.26609 0.27838 Eigenvalues --- 0.28946 0.29326 0.29821 0.31357 0.32304 Eigenvalues --- 0.32770 0.33048 0.33964 0.34517 0.34547 Eigenvalues --- 0.34622 0.34685 0.34867 0.35135 0.35416 Eigenvalues --- 0.35481 0.35489 0.35536 0.35648 0.35661 Eigenvalues --- 0.35732 0.35851 0.36018 0.36082 0.36272 Eigenvalues --- 0.36721 0.40409 0.42015 0.42239 0.42605 Eigenvalues --- 0.43345 0.43632 0.44681 0.45949 0.46422 Eigenvalues --- 0.46721 0.47238 0.47632 0.47870 0.47918 Eigenvalues --- 0.48256 0.48996 0.49899 0.50245 0.52274 Eigenvalues --- 0.52585 0.53625 0.55086 0.56349 0.61358 Eigenvalues --- 0.64404 0.66496 1.28255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-6.43627485D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.92465 0.07535 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 -0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 -0.00000 -0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 -0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 -0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 0.00000 -0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 0.00000 -0.00000 0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 0.00000 -0.00000 0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 0.00000 -0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 0.00000 -0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 -0.00000 0.00000 0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 -0.00000 0.00000 0.00000 2.71260 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 -0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 -0.00000 0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 0.00000 -0.00000 0.00000 0.00000 1.95297 A7 1.79173 0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 -0.00000 -0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 -0.00000 -0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 0.00000 -0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 -0.00000 0.00000 0.00000 1.92177 A15 1.94445 -0.00000 -0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 0.00000 -0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 0.00000 -0.00000 0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 -0.00000 -0.00000 -0.00000 1.87472 A21 1.93250 0.00000 -0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A23 1.87827 -0.00000 -0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 -0.00000 0.00000 0.00000 0.00000 1.89912 A25 1.94837 -0.00000 -0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 0.00000 0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 0.00000 -0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 -0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 0.00000 0.00000 0.00000 0.00000 2.03128 A30 1.92431 -0.00000 -0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 0.00000 -0.00000 0.00000 0.00000 1.90060 A34 1.89820 0.00000 0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 -0.00000 0.00000 0.00000 1.89261 A36 1.98573 -0.00000 0.00000 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A55 2.14125 0.00000 0.00000 0.00000 0.00000 2.14125 A56 2.21382 -0.00000 -0.00000 -0.00000 -0.00000 2.21382 A57 1.92114 -0.00000 -0.00000 -0.00000 -0.00000 1.92114 A58 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A59 2.25062 0.00000 -0.00000 -0.00000 -0.00000 2.25062 A60 2.06846 -0.00000 -0.00000 -0.00000 -0.00000 2.06846 A61 2.08445 -0.00000 -0.00000 -0.00000 -0.00000 2.08445 A62 2.13027 0.00000 0.00000 0.00000 0.00000 2.13027 A63 2.12162 -0.00000 -0.00000 -0.00000 -0.00000 2.12162 A64 2.08392 0.00000 -0.00000 0.00000 -0.00000 2.08392 A65 2.07764 0.00000 0.00000 0.00000 0.00000 2.07764 A66 2.00330 -0.00000 -0.00000 -0.00000 -0.00000 2.00330 A67 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10725 0.00000 -0.00000 0.00000 -0.00000 2.10725 A70 2.10143 -0.00000 -0.00000 -0.00000 -0.00000 2.10143 A71 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A72 2.10697 0.00000 -0.00000 0.00000 -0.00000 2.10697 A73 2.07690 -0.00000 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3.14063 D116 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 -0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 0.00000 0.00000 3.13338 D120 -0.00525 0.00000 -0.00000 0.00000 0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-8.819980D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758885 -1.708885 2.595366 2 9 0 -3.549897 -0.981858 1.771367 3 9 0 -6.992979 -0.952894 -1.393265 4 8 0 -0.814896 0.231190 -1.270371 5 7 0 -2.111722 2.017695 0.699426 6 7 0 1.553704 -1.055947 0.250853 7 7 0 -1.843991 2.724642 -0.423032 8 7 0 -3.651459 3.571103 0.626979 9 7 0 8.626126 1.001736 -1.667480 10 6 0 -1.512631 -0.224617 -0.138027 11 6 0 -0.879757 -1.584678 0.284828 12 6 0 -1.359974 0.815570 0.999486 13 6 0 -2.998399 -0.432619 -0.467548 14 6 0 -0.817425 -2.562696 -0.892869 15 6 0 0.487347 -1.413741 0.896259 16 6 0 -3.943222 -0.796309 0.490267 17 6 0 -3.470655 -0.255254 -1.767946 18 6 0 2.655983 -0.987367 1.076717 19 6 0 -5.286858 -0.977076 0.213087 20 6 0 -4.810290 -0.426560 -2.099265 21 6 0 -3.195482 2.528527 1.301658 22 6 0 2.413458 -1.305276 2.384417 23 6 0 -5.696582 -0.784503 -1.096939 24 6 0 3.950455 -0.574592 0.500786 25 6 0 -2.794213 3.643729 -0.420090 26 6 0 5.148904 -0.723981 1.209461 27 6 0 3.985162 -0.018167 -0.783515 28 6 0 6.353260 -0.318272 0.657504 29 6 0 5.184379 0.389017 -1.346551 30 6 0 6.374169 0.241663 -0.625170 31 6 0 7.619617 0.661826 -1.202077 32 1 0 -1.533294 -2.001975 1.055957 33 1 0 -0.304789 1.077919 1.097326 34 1 0 -1.724105 0.427696 1.949753 35 1 0 -0.155898 -2.177034 -1.669255 36 1 0 -1.812404 -2.713212 -1.318435 37 1 0 -0.436374 -3.529178 -0.554809 38 1 0 -1.006735 1.179325 -1.369375 39 1 0 -2.756418 0.018036 -2.534810 40 1 0 -5.984388 -1.255942 0.992393 41 1 0 -5.164705 -0.286475 -3.113105 42 1 0 -3.603695 2.118391 2.213963 43 1 0 3.097935 -1.312038 3.219589 44 1 0 -2.863450 4.390509 -1.197695 45 1 0 5.150331 -1.171966 2.196972 46 1 0 3.058046 0.092337 -1.333318 47 1 0 7.277074 -0.438588 1.211708 48 1 0 5.203447 0.821607 -2.340400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446701 0.000000 3 F 8.750548 4.676596 0.000000 4 O 4.602673 4.266602 6.291730 0.000000 5 N 5.071723 3.494957 6.085262 2.958624 0.000000 6 N 2.560235 5.325805 8.703995 3.095337 4.804565 7 N 5.961699 4.632887 6.401382 2.827423 1.353280 8 N 7.155694 4.695678 5.976093 4.775043 2.188404 9 N 9.349481 12.806868 15.743322 9.480735 11.042455 10 C 3.851529 2.893036 5.669234 1.405986 2.467428 11 C 2.835342 3.114938 6.370763 2.391699 3.829715 12 C 3.661867 2.936378 6.370515 2.406420 1.449229 13 C 5.012732 2.370349 4.133316 2.419268 2.855182 14 C 3.921930 4.130812 6.401509 2.819276 5.019023 15 C 1.745798 4.153514 7.836426 3.015944 4.309136 16 C 5.232021 1.352905 3.587928 3.733902 3.364038 17 C 6.248243 3.613997 3.610243 2.745408 3.619519 18 C 2.534929 6.244639 9.960144 4.363565 5.648341 19 C 6.539251 2.333515 2.343459 4.864051 4.391658 20 C 7.395920 4.108375 2.353634 4.133144 4.592311 21 C 5.938549 3.559359 5.814110 4.190498 1.340958 22 C 1.716104 6.003502 10.142786 5.112776 5.861620 23 C 7.494042 3.588090 1.340451 4.989246 4.891877 24 C 3.982462 7.618105 11.112573 5.147315 6.596166 25 C 7.097039 5.173934 6.301241 4.035603 2.088803 26 C 4.707763 8.720745 12.419819 6.529076 7.777764 27 C 4.968322 8.014564 11.034721 4.831124 6.596654 28 C 6.081623 9.987670 13.517784 7.443189 8.781482 29 C 6.286884 9.374876 12.251161 6.001834 7.750594 30 C 6.760762 10.282387 13.442380 7.217967 8.770359 31 C 8.192099 11.674807 14.702783 8.445776 10.007650 32 H 2.776647 2.370472 6.075147 3.303774 4.076695 33 H 3.337933 3.902274 7.420184 2.565764 2.075214 34 H 3.338717 2.313478 6.390839 3.351787 2.059529 35 H 4.386683 4.978509 6.951284 2.528424 5.199197 36 H 4.789367 3.945041 5.471990 3.109154 5.151974 37 H 3.829584 4.646930 7.094316 3.846515 5.928549 38 H 5.213285 4.582865 6.354687 0.972400 2.490743 39 H 6.454325 4.491387 4.493804 2.326746 3.856753 40 H 6.945964 2.570733 2.607769 5.835693 5.079377 41 H 8.348581 5.191265 2.597027 4.752314 5.400490 42 H 5.815979 3.132145 5.825130 4.845566 2.128366 43 H 2.453221 6.811757 11.101078 6.152360 6.676741 44 H 8.044329 6.176477 6.755976 4.637002 3.129602 45 H 4.442049 8.712706 12.664824 7.040969 8.071803 46 H 4.895417 7.379559 10.105405 3.875942 5.879248 47 H 6.783432 10.855030 14.514985 8.490542 9.718295 48 H 7.107693 9.837690 12.361177 6.141173 8.011421 6 7 8 9 10 6 N 0.000000 7 N 5.127505 0.000000 8 N 6.974581 2.255207 0.000000 9 N 7.611387 10.683652 12.751678 0.000000 10 C 3.200742 2.981469 4.423495 10.326546 0.000000 11 C 2.490471 4.472253 5.863572 10.043050 1.558557 12 C 3.542958 2.429482 3.603141 10.337773 1.548945 13 C 4.650407 3.361984 4.201698 11.773988 1.536019 14 C 3.033258 5.406526 6.925689 10.123530 2.553372 15 C 1.296797 4.929693 6.484666 8.868315 2.546306 16 C 5.508260 4.199759 4.379281 12.879338 2.574754 17 C 5.473650 3.651658 4.517672 12.162328 2.547829 18 C 1.379048 6.023124 7.795238 6.865111 4.408484 19 C 6.841121 5.095163 4.850955 14.178270 3.864487 20 C 6.813194 4.640987 4.975601 13.519014 3.842108 21 C 6.042137 2.199896 1.322903 12.284026 3.533339 22 C 2.313750 6.499838 7.978150 7.767716 4.790066 23 C 7.379491 5.254589 5.111333 14.444935 4.328791 24 C 2.457353 6.731567 8.659781 5.389628 5.511431 25 C 6.437508 1.321988 1.355175 11.788141 4.084864 26 C 3.735585 7.966092 9.809863 4.831766 6.814774 27 C 2.838818 6.452284 8.555134 4.833234 5.539404 28 C 4.872911 8.810324 10.734178 3.509115 7.906572 29 C 4.221543 7.463647 9.596485 3.510561 6.832790 30 C 5.068342 8.587445 10.637963 2.595271 7.915576 31 C 6.469702 9.717099 11.783314 1.159827 9.236663 32 H 3.327570 4.962343 5.977444 10.938611 2.141267 33 H 2.953624 2.718884 4.199690 9.349396 2.163696 34 H 3.978881 3.304609 3.917324 10.979125 2.197513 35 H 2.804709 5.331899 7.108636 9.339622 2.827952 36 H 4.066925 5.511170 6.830766 11.085377 2.770619 37 H 3.275114 6.411631 7.883361 10.192944 3.500308 38 H 3.765293 1.996138 4.086636 9.639109 1.934735 39 H 5.243139 3.552160 4.839657 11.457846 2.711171 40 H 7.577118 5.915349 5.373681 15.021290 4.726319 41 H 7.552835 5.227854 5.582029 13.926102 4.710897 42 H 6.366238 3.227668 2.152016 12.879481 3.923531 43 H 3.356132 7.347524 8.724735 7.732910 5.806323 44 H 7.160546 2.101074 2.149841 11.988112 4.924124 45 H 4.091035 8.424282 10.120923 5.633837 7.123536 46 H 2.468036 5.638051 7.807819 5.651741 4.735005 47 H 5.836209 9.791437 11.655572 3.490587 8.895307 48 H 4.853908 7.547465 9.735215 3.492850 7.144979 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078112 0.000000 15 C 1.507329 2.897081 3.869496 2.494696 0.000000 16 C 3.169944 3.087171 1.393689 3.847569 4.491769 17 C 3.562864 3.641472 1.394819 3.623489 4.909772 18 C 3.672238 4.402779 5.887660 4.292493 2.217508 19 C 4.449366 4.387758 2.448824 4.869615 5.830853 20 C 4.740699 4.801023 2.438337 4.686303 6.165440 21 C 4.828559 2.528758 3.455042 6.032549 5.410088 22 C 3.915560 4.544757 6.179275 4.770778 2.436449 23 C 5.074580 5.075569 2.792874 5.197094 6.527615 24 C 4.939419 5.511979 7.017436 5.350469 3.585203 25 C 5.612333 3.474294 4.081734 6.530767 6.170852 26 C 6.159586 6.691771 8.323209 6.587697 4.722709 27 C 5.221374 5.696024 7.002980 5.436123 4.123587 28 C 7.352497 7.803623 9.419785 7.672016 5.972101 29 C 6.582600 6.965228 8.270768 6.703738 5.508379 30 C 7.535454 7.923752 9.398114 7.723673 6.301570 31 C 8.916111 9.246814 10.699515 9.037524 7.718825 32 H 1.093567 2.823436 2.632580 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180640 2.622265 34 H 2.744913 1.089057 2.864840 4.224336 3.064517 35 H 2.166401 4.186604 3.544981 1.090471 2.752860 36 H 2.171145 4.246145 2.707711 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223697 2.422519 2.716318 3.776985 3.753580 39 H 3.747119 3.882957 2.129605 3.621580 4.933987 40 H 5.163910 5.067190 3.424239 5.653257 6.474372 41 H 5.620681 5.709981 3.422457 5.386043 7.020785 42 H 4.985391 2.864713 3.750272 6.271227 5.563176 43 H 4.950675 5.415582 7.178693 5.814336 3.496194 44 H 6.468057 4.457379 4.879948 7.254391 7.021524 45 H 6.339447 6.911465 8.605121 6.862607 4.847033 46 H 4.575705 5.048163 6.140495 4.718313 3.721260 47 H 8.288940 8.730209 10.411786 8.629137 6.866646 48 H 7.048929 7.364330 8.505935 7.056894 6.141199 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627966 6.794394 0.000000 19 C 1.383786 2.782825 7.989661 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503142 4.153026 6.830209 4.224699 4.786065 22 C 6.652386 7.277874 1.367467 8.007325 8.547403 23 C 2.365087 2.384347 8.633150 1.386047 1.385025 24 C 7.896797 7.766723 1.475716 9.250552 9.139630 25 C 4.675778 4.180473 7.306991 5.288291 4.842669 26 C 9.120813 9.131345 2.510309 10.486274 10.498651 27 C 8.067669 7.524261 2.483249 9.374597 8.902694 28 C 10.308929 10.119095 3.780646 11.667213 11.499407 29 C 9.385734 8.689204 3.762904 10.674525 10.056101 30 C 10.429292 9.923378 4.269876 11.754469 11.300956 31 C 11.776648 11.142503 5.705296 13.086855 12.509681 32 H 2.753432 3.844324 4.310441 3.981217 4.814152 33 H 4.137565 4.473236 3.609986 5.461308 5.725486 34 H 2.924511 4.163910 4.685058 4.205068 5.162251 35 H 4.573156 3.832830 4.106378 5.595521 4.991235 36 H 3.389145 2.998902 5.355537 4.175112 3.850428 37 H 4.567137 4.625704 4.322655 5.534445 5.580567 38 H 3.998043 2.878850 4.908505 5.047148 4.192689 39 H 3.350037 1.083006 6.583923 3.865787 2.146103 40 H 2.151686 3.865191 8.644955 1.082420 3.409506 41 H 3.838781 2.163384 8.899945 3.399324 1.083099 42 H 3.403217 4.637617 7.079734 4.051970 5.151368 43 H 7.569218 8.314966 2.211930 8.913809 9.571536 44 H 5.560414 4.719851 8.034839 6.055921 5.273250 45 H 9.259950 9.533223 2.740588 10.625850 10.873236 46 H 7.289232 6.552378 2.671270 8.554089 7.922541 47 H 11.249155 11.154623 4.655520 12.615054 12.532640 48 H 9.710400 8.759416 4.630188 10.945412 10.094107 21 22 23 24 25 21 C 0.000000 22 C 6.879726 0.000000 23 C 4.794260 8.841030 0.000000 24 C 7.831677 2.538568 9.780701 0.000000 25 C 2.090241 7.712182 5.337706 8.008296 0.000000 26 C 8.956344 3.033330 11.088179 1.400292 9.210073 27 C 7.899066 3.763336 9.717081 1.400087 7.713720 28 C 9.984873 4.413439 12.185817 2.421514 10.026711 29 C 9.045031 4.946591 10.946907 2.421522 8.666569 30 C 10.025998 5.209402 12.123474 2.794359 9.781377 31 C 11.256982 6.620915 13.394928 4.229802 10.860530 32 H 4.832048 4.222210 4.842537 5.693605 5.970143 33 H 3.240698 3.837328 6.111861 4.603667 3.883705 34 H 2.645462 4.506835 5.150955 5.941778 4.135717 35 H 6.340953 4.877890 5.741591 4.913149 6.511712 36 H 6.021097 5.792349 4.342329 6.410445 6.494741 37 H 6.910494 4.659005 5.957931 5.393340 7.551698 38 H 3.707476 5.653488 5.091710 5.580991 3.188967 39 H 4.605846 7.257931 3.369882 7.385675 4.197512 40 H 4.711246 8.512578 2.161110 9.970307 6.014906 41 H 5.593943 9.417498 2.143793 9.809656 5.321471 42 H 1.080347 6.925076 4.875351 8.200751 3.149627 43 H 7.618103 1.079845 9.810924 2.943214 8.516120 44 H 3.134324 8.550980 5.900639 8.600370 1.080344 45 H 9.173213 2.746521 11.342641 2.161853 9.651721 46 H 7.210044 4.023727 8.801605 2.145956 6.906179 47 H 10.885141 5.077515 13.182006 3.404453 10.989036 48 H 9.312366 5.884859 11.087670 3.404658 8.695661 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805043 6.145934 8.074116 7.524362 8.389760 33 H 5.744753 4.810680 6.817067 6.047982 6.948007 34 H 7.008042 6.345493 8.214025 7.654690 8.499817 35 H 6.208003 4.753274 7.158068 5.933576 7.041448 36 H 7.668579 6.415697 8.736025 7.653730 8.731087 37 H 6.494390 5.650617 7.607808 6.897244 7.785094 38 H 6.940091 5.166841 7.779496 6.241394 7.477352 39 H 8.778626 6.965431 9.658685 8.037776 9.330828 40 H 11.148107 10.201855 12.377760 11.529003 12.553616 41 H 11.191359 9.445582 12.119489 10.520482 11.815852 42 H 9.257218 8.434483 10.368261 9.638373 10.542322 43 H 2.931365 4.299548 4.260164 5.300611 5.284872 44 H 9.805622 8.155455 10.514852 8.988973 10.142697 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261755 3.316125 0.000000 34 H 9.863772 2.595878 1.778730 0.000000 35 H 8.290719 3.058536 4.274442 4.726638 0.000000 36 H 10.018355 2.494292 4.741463 4.533669 1.776111 37 H 9.103980 2.475914 4.896141 4.856741 1.774528 38 H 8.643480 4.034869 2.566637 3.477956 3.475485 39 H 10.481066 4.297683 4.508463 4.620042 3.511441 40 H 13.912674 4.513628 6.141316 4.679870 6.473335 41 H 12.961103 5.788882 6.573285 6.162816 5.545003 42 H 11.821745 4.754467 3.634865 2.541872 6.739240 43 H 6.625170 5.158061 4.668449 5.281214 5.936029 44 H 11.126446 6.907395 4.773586 5.187333 7.119397 45 H 4.584070 6.830936 6.002461 7.062430 6.641833 46 H 4.598855 5.583474 4.264746 5.810335 3.948714 47 H 2.674809 8.949359 7.732886 9.072838 8.159119 48 H 2.675666 8.055528 6.498024 8.157913 6.177772 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975366 4.812361 0.000000 39 H 3.135354 4.678219 2.401711 0.000000 40 H 4.986884 6.192083 6.023745 4.948128 0.000000 41 H 4.510855 6.278305 4.741084 2.495396 4.297308 42 H 6.247475 7.042234 4.523976 5.261199 4.306514 43 H 6.831425 5.626110 6.641821 8.315987 9.351584 44 H 7.182069 8.308155 3.713296 4.573603 6.813160 45 H 7.950673 6.658830 7.493788 9.290993 11.200002 46 H 5.620731 5.092388 4.207765 5.937769 9.433579 47 H 9.705367 8.495269 8.826161 10.719882 13.288436 48 H 7.922217 7.343380 6.295809 8.002685 11.857123 41 42 43 44 45 41 H 0.000000 42 H 6.049611 0.000000 43 H 10.460688 7.595457 0.000000 44 H 5.553265 4.165320 9.357860 0.000000 45 H 11.635333 9.351990 2.297324 10.328871 0.000000 46 H 8.421685 7.814531 4.764748 7.318250 4.294074 47 H 13.172889 11.222022 4.718019 11.487194 2.455937 48 H 10.455787 9.999480 6.316573 8.894810 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833372 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6010956382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5589567459 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3611 233. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 1 cycles NFock= 1 Conv=0.97D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000415 -0.000002801 -0.000001854 2 9 0.000000296 -0.000002018 -0.000000433 3 9 -0.000000215 0.000001521 0.000000142 4 8 -0.000000127 0.000001477 0.000000529 5 7 0.000000073 -0.000000733 0.000002731 6 7 -0.000000007 -0.000000495 -0.000001358 7 7 0.000000369 0.000000789 0.000003553 8 7 -0.000000038 -0.000000926 0.000004467 9 7 -0.000000237 0.000001635 -0.000000195 10 6 -0.000000073 0.000000113 0.000000025 11 6 0.000000026 -0.000000306 -0.000001478 12 6 0.000000179 -0.000001115 0.000001188 13 6 -0.000000119 0.000000524 0.000000134 14 6 -0.000000161 0.000000951 -0.000002544 15 6 0.000000186 -0.000000959 -0.000001491 16 6 0.000000055 -0.000000472 -0.000000187 17 6 -0.000000277 0.000001986 0.000000389 18 6 0.000000122 -0.000001290 -0.000001395 19 6 0.000000068 -0.000000299 -0.000000143 20 6 -0.000000333 0.000002367 0.000000399 21 6 0.000000177 -0.000001472 0.000003256 22 6 0.000000296 -0.000002483 -0.000001581 23 6 -0.000000193 0.000001220 0.000000163 24 6 0.000000126 -0.000000599 -0.000001123 25 6 -0.000000142 0.000000383 0.000004324 26 6 0.000000233 -0.000001255 -0.000001406 27 6 -0.000000095 0.000000705 -0.000000648 28 6 0.000000084 -0.000000724 -0.000001251 29 6 -0.000000115 0.000001271 -0.000000316 30 6 -0.000000085 0.000000566 -0.000000661 31 6 -0.000000245 0.000001192 -0.000000323 32 1 0.000000146 -0.000001147 -0.000001813 33 1 0.000000188 -0.000001190 0.000001306 34 1 0.000000326 -0.000002125 0.000000809 35 1 -0.000000285 0.000001771 -0.000002218 36 1 -0.000000223 0.000001420 -0.000002539 37 1 -0.000000122 0.000000576 -0.000003638 38 1 -0.000000155 0.000001435 0.000001573 39 1 -0.000000422 0.000002770 0.000000562 40 1 0.000000151 -0.000001077 -0.000000338 41 1 -0.000000492 0.000003421 0.000000593 42 1 0.000000369 -0.000002392 0.000002878 43 1 0.000000483 -0.000003491 -0.000001793 44 1 -0.000000136 0.000001301 0.000005276 45 1 0.000000323 -0.000002381 -0.000001946 46 1 -0.000000214 0.000001339 -0.000000297 47 1 0.000000174 -0.000001364 -0.000001490 48 1 -0.000000352 0.000002380 0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005276 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000821 RMS 0.000000189 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 185 Trust test= 0.00D+00 RLast= 8.91D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00300 0.00357 0.00472 0.00539 0.00678 Eigenvalues --- 0.00956 0.01232 0.01408 0.01517 0.01764 Eigenvalues --- 0.01852 0.01950 0.02052 0.02099 0.02120 Eigenvalues --- 0.02155 0.02163 0.02193 0.02202 0.02204 Eigenvalues --- 0.02216 0.02222 0.02225 0.02251 0.02265 Eigenvalues --- 0.02275 0.02285 0.02324 0.02438 0.02506 Eigenvalues --- 0.02527 0.02875 0.02904 0.03929 0.04661 Eigenvalues --- 0.05039 0.05406 0.05552 0.05626 0.05688 Eigenvalues --- 0.05783 0.06144 0.06372 0.06568 0.07394 Eigenvalues --- 0.08453 0.08684 0.09361 0.12430 0.14354 Eigenvalues --- 0.14776 0.15312 0.15476 0.15860 0.15996 Eigenvalues --- 0.16000 0.16005 0.16006 0.16009 0.16025 Eigenvalues --- 0.16044 0.16112 0.16231 0.16363 0.17034 Eigenvalues --- 0.17732 0.19879 0.21981 0.22089 0.22772 Eigenvalues --- 0.23030 0.23291 0.23770 0.24063 0.24286 Eigenvalues --- 0.24602 0.24754 0.24964 0.25000 0.25282 Eigenvalues --- 0.25742 0.25978 0.26595 0.27798 0.28613 Eigenvalues --- 0.28978 0.29698 0.30921 0.31945 0.32703 Eigenvalues --- 0.32883 0.33812 0.34514 0.34534 0.34600 Eigenvalues --- 0.34680 0.34844 0.35043 0.35398 0.35479 Eigenvalues --- 0.35488 0.35532 0.35602 0.35655 0.35725 Eigenvalues --- 0.35826 0.36004 0.36070 0.36245 0.36698 Eigenvalues --- 0.40132 0.41764 0.42207 0.42587 0.43327 Eigenvalues --- 0.43582 0.44482 0.44891 0.46056 0.46493 Eigenvalues --- 0.46724 0.47244 0.47557 0.47872 0.48055 Eigenvalues --- 0.48209 0.49111 0.49925 0.50791 0.52375 Eigenvalues --- 0.52656 0.53590 0.55109 0.56350 0.61274 Eigenvalues --- 0.64468 0.66489 1.27955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-3.05973088D-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= 3.00297098D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 -0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 -0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 0.00000 0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 -0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 -0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 -0.00000 0.00000 0.00000 0.00000 1.87570 A3 2.09721 0.00000 0.00000 -0.00000 -0.00000 2.09720 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 -0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 0.00000 0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 -0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 0.00000 0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 -0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 0.00000 0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 -0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 -0.00000 0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 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0.00000 -0.00000 -0.00000 -3.13027 D102 0.02490 -0.00000 0.00000 0.00000 0.00000 0.02490 D103 0.00963 -0.00000 0.00000 -0.00000 -0.00000 0.00963 D104 -3.11839 -0.00000 0.00000 0.00000 0.00000 -3.11839 D105 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D106 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D107 -0.00762 0.00000 0.00000 -0.00000 -0.00000 -0.00762 D108 3.13607 -0.00000 0.00000 -0.00000 -0.00000 3.13607 D109 -0.00514 -0.00000 0.00000 0.00000 0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D111 3.12309 -0.00000 0.00000 -0.00000 -0.00000 3.12308 D112 -0.01174 -0.00000 0.00000 -0.00000 -0.00000 -0.01174 D113 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D114 -3.13860 -0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D116 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D117 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13338 0.00000 0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.647975D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758893 -1.708833 2.595387 2 9 0 -3.549897 -0.981926 1.771354 3 9 0 -6.992968 -0.952915 -1.393290 4 8 0 -0.814889 0.231209 -1.270343 5 7 0 -2.111745 2.017700 0.699435 6 7 0 1.553710 -1.055938 0.250862 7 7 0 -1.843982 2.724656 -0.423010 8 7 0 -3.651503 3.571085 0.626936 9 7 0 8.626140 1.001678 -1.667515 10 6 0 -1.512634 -0.224608 -0.138010 11 6 0 -0.879752 -1.584664 0.284848 12 6 0 -1.359999 0.815577 0.999507 13 6 0 -2.998398 -0.432620 -0.467544 14 6 0 -0.817418 -2.562686 -0.892846 15 6 0 0.487353 -1.413718 0.896275 16 6 0 -3.943220 -0.796347 0.490257 17 6 0 -3.470651 -0.255222 -1.767939 18 6 0 2.655990 -0.987347 1.076723 19 6 0 -5.286852 -0.977123 0.213067 20 6 0 -4.810284 -0.426533 -2.099267 21 6 0 -3.195536 2.528512 1.301628 22 6 0 2.413466 -1.305230 2.384430 23 6 0 -5.696575 -0.784517 -1.096955 24 6 0 3.950463 -0.574588 0.500783 25 6 0 -2.794220 3.643727 -0.420102 26 6 0 5.148918 -0.724013 1.209441 27 6 0 3.985165 -0.018142 -0.783509 28 6 0 6.353275 -0.318321 0.657475 29 6 0 5.184384 0.389027 -1.346553 30 6 0 6.374180 0.241636 -0.625188 31 6 0 7.619630 0.661782 -1.202104 32 1 0 -1.533285 -2.001963 1.055980 33 1 0 -0.304817 1.077930 1.097367 34 1 0 -1.724146 0.427700 1.949768 35 1 0 -0.155895 -2.177023 -1.669234 36 1 0 -1.812396 -2.713208 -1.318408 37 1 0 -0.436360 -3.529164 -0.554783 38 1 0 -1.006718 1.179346 -1.369338 39 1 0 -2.756415 0.018099 -2.534792 40 1 0 -5.984382 -1.256021 0.992362 41 1 0 -5.164697 -0.286422 -3.113104 42 1 0 -3.603775 2.118368 2.213917 43 1 0 3.097943 -1.311976 3.219600 44 1 0 -2.863438 4.390510 -1.197706 45 1 0 5.150347 -1.172017 2.196944 46 1 0 3.058046 0.092390 -1.333299 47 1 0 7.277094 -0.438665 1.211666 48 1 0 5.203449 0.821634 -2.340394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446695 0.000000 3 F 8.750560 4.676596 0.000000 4 O 4.602654 4.266602 6.291735 0.000000 5 N 5.071711 3.495003 6.085260 2.958617 0.000000 6 N 2.560236 5.325803 8.703996 3.095330 4.804584 7 N 5.961670 4.632939 6.401408 2.827417 1.353280 8 N 7.155692 4.695734 5.976059 4.775021 2.188404 9 N 9.349480 12.806888 15.743321 9.480738 11.042506 10 C 3.851521 2.893034 5.669235 1.405986 2.467427 11 C 2.835342 3.114911 6.370767 2.391699 3.829715 12 C 3.661855 2.936395 6.370509 2.406420 1.449229 13 C 5.012734 2.370349 4.133317 2.419270 2.855181 14 C 3.921937 4.130764 6.401502 2.819283 5.019021 15 C 1.745798 4.153504 7.836431 3.015933 4.309140 16 C 5.232023 1.352905 3.587928 3.733904 3.364062 17 C 6.248251 3.613997 3.610243 2.745413 3.619494 18 C 2.534929 6.244644 9.960148 4.363553 5.648358 19 C 6.539257 2.333515 2.343459 4.864055 4.391677 20 C 7.395932 4.108375 2.353634 4.133149 4.592289 21 C 5.938554 3.559409 5.814070 4.190480 1.340958 22 C 1.716103 6.003506 10.142795 5.112757 5.861622 23 C 7.494052 3.588090 1.340451 4.989251 4.891875 24 C 3.982462 7.618116 11.112576 5.147308 6.596195 25 C 7.097020 5.173991 6.301246 4.035585 2.088803 26 C 4.707764 8.720760 12.419823 6.529071 7.777810 27 C 4.968321 8.014573 11.034720 4.831118 6.596673 28 C 6.081623 9.987689 13.517787 7.443188 8.781533 29 C 6.286882 9.374888 12.251159 6.001832 7.750622 30 C 6.760761 10.282404 13.442380 7.217967 8.770402 31 C 8.192098 11.674826 14.702783 8.445777 10.007699 32 H 2.776649 2.370435 6.075160 3.303775 4.076694 33 H 3.337903 3.902283 7.420180 2.565767 2.075213 34 H 3.338724 2.313492 6.390823 3.351787 2.059530 35 H 4.386688 4.978469 6.951270 2.528432 5.199197 36 H 4.789373 3.944982 5.471980 3.109168 5.151970 37 H 3.829596 4.646876 7.094312 3.846520 5.928548 38 H 5.213253 4.582881 6.354707 0.972400 2.490732 39 H 6.454334 4.491387 4.493804 2.326752 3.856712 40 H 6.945969 2.570733 2.607769 5.835696 5.079406 41 H 8.348595 5.191265 2.597027 4.752319 5.400458 42 H 5.816001 3.132186 5.825063 4.845547 2.128366 43 H 2.453221 6.811765 11.101089 6.152338 6.676738 44 H 8.044304 6.176536 6.755994 4.636983 3.129602 45 H 4.442049 8.712722 12.664829 7.040963 8.071853 46 H 4.895415 7.379562 10.105401 3.875933 5.879249 47 H 6.783433 10.855051 14.514990 8.490541 9.718355 48 H 7.107692 9.837701 12.361174 6.141172 8.011442 6 7 8 9 10 6 N 0.000000 7 N 5.127505 0.000000 8 N 6.974597 2.255207 0.000000 9 N 7.611387 10.683675 12.751740 0.000000 10 C 3.200749 2.981472 4.423481 10.326562 0.000000 11 C 2.490471 4.472253 5.863563 10.043051 1.558557 12 C 3.542985 2.429481 3.603140 10.337825 1.548944 13 C 4.650410 3.362001 4.201676 11.773997 1.536020 14 C 3.033250 5.406530 6.925671 10.123516 2.553372 15 C 1.296797 4.929683 6.484668 8.868315 2.546306 16 C 5.508260 4.199800 4.379297 12.879350 2.574753 17 C 5.473656 3.651651 4.517605 12.162328 2.547830 18 C 1.379048 6.023115 7.795259 6.865111 4.408488 19 C 6.841121 5.095205 4.850964 14.178279 3.864487 20 C 6.813198 4.640988 4.975530 13.519011 3.842109 21 C 6.042163 2.199897 1.322903 12.284098 3.533326 22 C 2.313750 6.499813 7.978162 7.767715 4.790063 23 C 7.379492 5.254614 5.111300 14.444936 4.328792 24 C 2.457353 6.731568 8.659816 5.389627 5.511440 25 C 6.437510 1.321988 1.355175 11.788176 4.084857 26 C 3.735582 7.966108 9.809923 4.831766 6.814785 27 C 2.838823 6.452276 8.555151 4.833233 5.539412 28 C 4.872909 8.810346 10.734244 3.509115 7.906586 29 C 4.221547 7.463647 9.596512 3.510561 6.832801 30 C 5.068342 8.587459 10.638015 2.595271 7.915589 31 C 6.469703 9.717119 11.783372 1.159827 9.236678 32 H 3.327569 4.962346 5.977440 10.938610 2.141268 33 H 2.953656 2.718875 4.199694 9.349459 2.163697 34 H 3.978920 3.304609 3.917327 10.979189 2.197512 35 H 2.804701 5.331901 7.108615 9.339607 2.827952 36 H 4.066918 5.511180 6.830740 11.085364 2.770619 37 H 3.275102 6.411633 7.883345 10.192919 3.500308 38 H 3.765280 1.996129 4.086614 9.639109 1.934737 39 H 5.243148 3.552128 4.839568 11.457843 2.711174 40 H 7.577116 5.915402 5.373715 15.021301 4.726318 41 H 7.552841 5.227843 5.581936 13.926094 4.710899 42 H 6.366275 3.227668 2.152015 12.879570 3.923515 43 H 3.356132 7.347492 8.724747 7.732907 5.806319 44 H 7.160540 2.101074 2.149842 11.988132 4.924118 45 H 4.091028 8.424302 10.120993 5.633838 7.123546 46 H 2.468045 5.638026 7.807809 5.651741 4.735009 47 H 5.836206 9.791466 11.655652 3.490587 8.895322 48 H 4.853913 7.547459 9.735230 3.492849 7.144990 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526254 2.528752 0.000000 14 C 1.532115 3.909995 3.078106 0.000000 15 C 1.507329 2.897089 3.869498 2.494696 0.000000 16 C 3.169932 3.087177 1.393689 3.847540 4.491767 17 C 3.562879 3.641459 1.394819 3.623510 4.909781 18 C 3.672237 4.402802 5.887664 4.292488 2.217508 19 C 4.449358 4.387760 2.448824 4.869589 5.830852 20 C 4.740712 4.801011 2.438337 4.686318 6.165449 21 C 4.828553 2.528758 3.455016 6.032533 5.410098 22 C 3.915560 4.544763 6.179278 4.770780 2.436449 23 C 5.074583 5.075563 2.792875 5.197088 6.527620 24 C 4.939419 5.512014 7.017441 5.350460 3.585204 25 C 5.612327 3.474293 4.081733 6.530757 6.170844 26 C 6.159582 6.691817 8.323217 6.587677 4.722706 27 C 5.221379 5.696053 7.002984 5.436125 4.123590 28 C 7.352494 7.803673 9.419794 7.671995 5.972099 29 C 6.582604 6.965264 8.270773 6.703737 5.508382 30 C 7.535454 7.923798 9.398122 7.723661 6.301570 31 C 8.916111 9.246864 10.699524 9.037511 7.718825 32 H 1.093566 2.823429 2.632588 2.150534 2.110572 33 H 2.842560 1.091703 3.462093 4.180645 2.622266 34 H 2.744917 1.089058 2.864832 4.224336 3.064538 35 H 2.166401 4.186610 3.544972 1.090471 2.752860 36 H 2.171144 4.246142 2.707703 1.092585 3.447078 37 H 2.163945 4.705923 4.019979 1.092507 2.726523 38 H 3.223694 2.422512 2.716331 3.776993 3.753562 39 H 3.747144 3.882940 2.129605 3.621622 4.934000 40 H 5.163896 5.067197 3.424239 5.653220 6.474369 41 H 5.620699 5.709965 3.422457 5.386071 7.020796 42 H 4.985384 2.864714 3.750234 6.271206 5.563195 43 H 4.950676 5.415584 7.178696 5.814339 3.496194 44 H 6.468051 4.457377 4.879952 7.254382 7.021511 45 H 6.339439 6.911512 8.605129 6.862579 4.847028 46 H 4.575714 5.048179 6.140495 4.718330 3.721266 47 H 8.288935 8.730264 10.411797 8.629111 6.866643 48 H 7.048936 7.364362 8.505939 7.056900 6.141204 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627970 6.794397 0.000000 19 C 1.383786 2.782825 7.989665 0.000000 20 C 2.755757 1.390590 8.133060 2.424285 0.000000 21 C 3.503148 4.152963 6.830242 4.224695 4.785999 22 C 6.652391 7.277879 1.367467 8.007332 8.547409 23 C 2.365087 2.384347 8.633154 1.386047 1.385025 24 C 7.896804 7.766726 1.475716 9.250557 9.139632 25 C 4.675811 4.180434 7.306991 5.288324 4.842636 26 C 9.120824 9.131349 2.510309 10.486283 10.498654 27 C 8.067674 7.524261 2.483249 9.374600 8.902692 28 C 10.308942 10.119098 3.780646 11.667223 11.499408 29 C 9.385741 8.689204 3.762904 10.674529 10.056098 30 C 10.429303 9.923379 4.269876 11.754477 11.300955 31 C 11.776660 11.142504 5.705296 13.086864 12.509680 32 H 2.753423 3.844348 4.310441 3.981214 4.814175 33 H 4.137568 4.473229 3.610010 5.461310 5.725479 34 H 2.924509 4.163893 4.685099 4.205061 5.162233 35 H 4.573128 3.832841 4.106373 5.595493 4.991241 36 H 3.389105 2.998930 5.355532 4.175075 3.850449 37 H 4.567106 4.625729 4.322647 5.534418 5.580588 38 H 3.998062 2.878860 4.908482 5.047169 4.192703 39 H 3.350037 1.083006 6.583927 3.865787 2.146102 40 H 2.151686 3.865191 8.644960 1.082420 3.409506 41 H 3.838781 2.163385 8.899948 3.399324 1.083099 42 H 3.403203 4.637546 7.079784 4.051940 5.151285 43 H 7.569225 8.314969 2.211929 8.913819 9.571542 44 H 5.560452 4.719819 8.034827 6.055964 5.273226 45 H 9.259961 9.533227 2.740587 10.625859 10.873240 46 H 7.289233 6.552376 2.671270 8.554088 7.922537 47 H 11.249169 11.154628 4.655520 12.615066 12.532642 48 H 9.710406 8.759414 4.630188 10.945415 10.094102 21 22 23 24 25 21 C 0.000000 22 C 6.879749 0.000000 23 C 4.794221 8.841037 0.000000 24 C 7.831724 2.538567 9.780705 0.000000 25 C 2.090242 7.712170 5.337709 8.008306 0.000000 26 C 8.956413 3.033333 11.088185 1.400292 9.210103 27 C 7.899096 3.763333 9.717081 1.400087 7.713716 28 C 9.984948 4.413441 12.185822 2.421514 10.026748 29 C 9.045072 4.946588 10.946907 2.421522 8.666574 30 C 10.026061 5.209401 12.123476 2.794358 9.781403 31 C 11.257050 6.620914 13.394930 4.229801 10.860562 32 H 4.832042 4.222210 4.842549 5.693605 5.970142 33 H 3.240705 3.837323 6.111858 4.603709 3.883704 34 H 2.645465 4.506863 5.150940 5.941829 4.135719 35 H 6.340939 4.877892 5.741578 4.913140 6.511699 36 H 6.021071 5.792351 4.342319 6.410437 6.494733 37 H 6.910482 4.659009 5.957927 5.393325 7.551689 38 H 3.707457 5.653455 5.091729 5.580975 3.188948 39 H 4.605770 7.257935 3.369882 7.385677 4.197442 40 H 4.711263 8.512586 2.161110 9.970313 6.014958 41 H 5.593863 9.417505 2.143793 9.809656 5.321418 42 H 1.080347 6.925120 4.875287 8.200815 3.149627 43 H 7.618127 1.079845 9.810933 2.943212 8.516103 44 H 3.134324 8.550957 5.900654 8.600367 1.080344 45 H 9.173292 2.746528 11.342647 2.161852 9.651760 46 H 7.210050 4.023721 8.801602 2.145956 6.906152 47 H 10.885229 5.077518 13.182011 3.404453 10.989084 48 H 9.312395 5.884855 11.087668 3.404658 8.695656 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805038 6.145938 8.074112 7.524366 8.389760 33 H 5.744805 4.810719 6.817126 6.048030 6.948063 34 H 7.008105 6.345535 8.214092 7.654738 8.499877 35 H 6.207982 4.753278 7.158047 5.933575 7.041436 36 H 7.668560 6.415701 8.736006 7.653731 8.731076 37 H 6.494358 5.650617 7.607774 6.897238 7.785072 38 H 6.940081 5.166824 7.779491 6.241384 7.477347 39 H 8.778628 6.965430 9.658686 8.037773 9.330827 40 H 11.148117 10.201859 12.377771 11.529009 12.553625 41 H 11.191360 9.445579 12.119487 10.520476 11.815847 42 H 9.257307 8.434528 10.368356 9.638429 10.542402 43 H 2.931371 4.299541 4.260167 5.300604 5.284869 44 H 9.805639 8.155436 10.514875 8.988963 10.142708 45 H 1.084376 3.401791 2.132088 3.872259 3.385353 46 H 3.391724 1.083530 3.871745 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261816 3.316111 0.000000 34 H 9.863835 2.595872 1.778730 0.000000 35 H 8.290706 3.058536 4.274456 4.726645 0.000000 36 H 10.018343 2.494292 4.741466 4.533660 1.776111 37 H 9.103956 2.475913 4.896143 4.856742 1.774527 38 H 8.643478 4.034869 2.566629 3.477950 3.475492 39 H 10.481064 4.297714 4.508454 4.620025 3.511475 40 H 13.912684 4.513617 6.141320 4.679867 6.473299 41 H 12.961096 5.788911 6.573276 6.162794 5.545019 42 H 11.821830 4.754459 3.634876 2.541877 6.739223 43 H 6.625167 5.158063 4.668437 5.281240 5.936031 44 H 11.126462 6.907395 4.773582 5.187334 7.119383 45 H 4.584071 6.830926 6.002512 7.062496 6.641805 46 H 4.598855 5.583483 4.264771 5.810363 3.948733 47 H 2.674809 8.949353 7.732949 9.072910 8.159093 48 H 2.675666 8.055534 6.498067 8.157956 6.177779 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975385 4.812367 0.000000 39 H 3.135411 4.678266 2.401712 0.000000 40 H 4.986834 6.192042 6.023768 4.948128 0.000000 41 H 4.510891 6.278340 4.741095 2.495395 4.297308 42 H 6.247439 7.042218 4.523957 5.261121 4.306506 43 H 6.831428 5.626117 6.641783 8.315988 9.351596 44 H 7.182065 8.308146 3.713279 4.573536 6.813222 45 H 7.950646 6.658787 7.493779 9.290996 11.200012 46 H 5.620748 5.092407 4.207740 5.937766 9.433578 47 H 9.705342 8.495228 8.826159 10.719883 13.288450 48 H 7.922225 7.343384 6.295798 8.002680 11.857127 41 42 43 44 45 41 H 0.000000 42 H 6.049516 0.000000 43 H 10.460694 7.595505 0.000000 44 H 5.553218 4.165320 9.357831 0.000000 45 H 11.635335 9.352090 2.297341 10.328897 0.000000 46 H 8.421680 7.814550 4.764738 7.318210 4.294074 47 H 13.172888 11.222132 4.718026 11.487228 2.455937 48 H 10.455778 9.999523 6.316564 8.894789 4.956300 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479676 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833379 0.0627951 0.0597287 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6007744442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5586355269 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000002 -0.000003 -0.000003 Rot= 1.000000 0.000002 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3553 802. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 3450 3027. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000282 -0.000002729 -0.000001811 2 9 0.000000182 -0.000001825 -0.000000300 3 9 -0.000000154 0.000001563 0.000000170 4 8 -0.000000449 0.000000985 0.000000450 5 7 0.000000293 -0.000000723 0.000002447 6 7 0.000000148 -0.000000331 -0.000001139 7 7 -0.000000636 0.000000131 0.000003242 8 7 0.000000047 -0.000000691 0.000004248 9 7 -0.000000217 0.000001699 -0.000000158 10 6 0.000000160 0.000000072 0.000000090 11 6 -0.000000042 -0.000000350 -0.000001499 12 6 0.000000290 -0.000000960 0.000001348 13 6 0.000000053 0.000000558 -0.000000099 14 6 -0.000000176 0.000000925 -0.000002552 15 6 0.000000149 -0.000001032 -0.000001640 16 6 0.000000151 -0.000000526 -0.000000066 17 6 -0.000000205 0.000001921 0.000000475 18 6 0.000000196 -0.000001027 -0.000001326 19 6 0.000000029 -0.000000138 -0.000000102 20 6 -0.000000275 0.000002240 0.000000380 21 6 0.000000384 -0.000001283 0.000003358 22 6 0.000000514 -0.000002827 -0.000001888 23 6 -0.000000254 0.000001239 0.000000077 24 6 -0.000000054 -0.000000555 -0.000001133 25 6 0.000000300 0.000000779 0.000004841 26 6 0.000000122 -0.000001432 -0.000001531 27 6 -0.000000136 0.000000801 -0.000000511 28 6 0.000000096 -0.000000677 -0.000001218 29 6 -0.000000269 0.000001242 -0.000000256 30 6 0.000000009 0.000000609 -0.000000630 31 6 -0.000000236 0.000001168 -0.000000380 32 1 0.000000167 -0.000001124 -0.000001876 33 1 0.000000188 -0.000001236 0.000001386 34 1 0.000000233 -0.000002134 0.000000873 35 1 -0.000000244 0.000001816 -0.000002261 36 1 -0.000000237 0.000001408 -0.000002551 37 1 -0.000000102 0.000000580 -0.000003680 38 1 -0.000000318 0.000001567 0.000001454 39 1 -0.000000295 0.000002714 0.000000480 40 1 0.000000143 -0.000001007 -0.000000305 41 1 -0.000000470 0.000003363 0.000000603 42 1 0.000000303 -0.000002420 0.000003036 43 1 0.000000526 -0.000003555 -0.000001799 44 1 -0.000000172 0.000001280 0.000005303 45 1 0.000000316 -0.000002459 -0.000001919 46 1 -0.000000178 0.000001329 -0.000000282 47 1 0.000000192 -0.000001401 -0.000001500 48 1 -0.000000354 0.000002451 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005303 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000522 RMS 0.000000109 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -2.27D-12 DEPred=-5.65D-11 R= 4.03D-02 Trust test= 4.03D-02 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00300 0.00357 0.00472 0.00539 0.00678 Eigenvalues --- 0.00956 0.01232 0.01408 0.01517 0.01764 Eigenvalues --- 0.01852 0.01950 0.02052 0.02099 0.02120 Eigenvalues --- 0.02155 0.02163 0.02193 0.02202 0.02204 Eigenvalues --- 0.02216 0.02222 0.02225 0.02251 0.02265 Eigenvalues --- 0.02275 0.02285 0.02324 0.02438 0.02506 Eigenvalues --- 0.02527 0.02875 0.02904 0.03929 0.04661 Eigenvalues --- 0.05039 0.05406 0.05552 0.05626 0.05688 Eigenvalues --- 0.05783 0.06144 0.06372 0.06568 0.07394 Eigenvalues --- 0.08453 0.08684 0.09361 0.12430 0.14354 Eigenvalues --- 0.14776 0.15312 0.15476 0.15860 0.15996 Eigenvalues --- 0.16000 0.16005 0.16006 0.16009 0.16025 Eigenvalues --- 0.16044 0.16112 0.16231 0.16363 0.17034 Eigenvalues --- 0.17732 0.19879 0.21981 0.22089 0.22772 Eigenvalues --- 0.23030 0.23291 0.23770 0.24063 0.24286 Eigenvalues --- 0.24602 0.24754 0.24964 0.25000 0.25282 Eigenvalues --- 0.25742 0.25978 0.26595 0.27798 0.28613 Eigenvalues --- 0.28978 0.29698 0.30921 0.31945 0.32703 Eigenvalues --- 0.32883 0.33812 0.34514 0.34534 0.34600 Eigenvalues --- 0.34680 0.34844 0.35043 0.35398 0.35479 Eigenvalues --- 0.35488 0.35532 0.35602 0.35655 0.35725 Eigenvalues --- 0.35826 0.36004 0.36070 0.36245 0.36698 Eigenvalues --- 0.40132 0.41764 0.42207 0.42587 0.43327 Eigenvalues --- 0.43582 0.44482 0.44891 0.46056 0.46493 Eigenvalues --- 0.46724 0.47244 0.47557 0.47872 0.48055 Eigenvalues --- 0.48209 0.49111 0.49925 0.50791 0.52375 Eigenvalues --- 0.52656 0.53590 0.55109 0.56350 0.61274 Eigenvalues --- 0.64468 0.66489 1.27955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.40093019D-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: 0.44871 0.55129 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 -0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 -0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 0.00000 2.06654 R22 2.06302 0.00000 -0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 -0.00000 0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 0.00000 -0.00000 0.00000 -0.00000 2.61830 R44 2.04917 0.00000 -0.00000 0.00000 0.00000 2.04917 R45 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 -0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 0.00000 0.00000 -0.00000 0.00000 2.64407 R50 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0.00000 0.00000 0.00000 0.00299 D80 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 D81 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D82 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D83 3.13441 0.00000 0.00000 0.00000 0.00000 3.13441 D84 -0.00711 -0.00000 0.00000 0.00000 0.00000 -0.00711 D85 0.00342 -0.00000 -0.00000 -0.00000 -0.00000 0.00341 D86 -3.12310 -0.00000 -0.00000 -0.00000 -0.00000 -3.12310 D87 3.13051 -0.00000 -0.00000 -0.00000 -0.00000 3.13051 D88 0.00399 -0.00000 -0.00000 0.00000 -0.00000 0.00399 D89 -2.92809 -0.00000 -0.00002 -0.00000 -0.00002 -2.92812 D90 0.21520 -0.00000 -0.00002 -0.00000 -0.00002 0.21517 D91 0.22852 -0.00000 -0.00002 -0.00000 -0.00003 0.22849 D92 -2.91138 -0.00000 -0.00002 -0.00000 -0.00003 -2.91140 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 D95 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D96 3.14063 -0.00000 0.00000 -0.00000 0.00000 3.14063 D97 3.13973 -0.00000 -0.00000 0.00000 -0.00000 3.13973 D98 -0.00240 -0.00000 -0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00193 -0.00000 -0.00000 0.00000 -0.00000 -0.00193 D100 3.13912 -0.00000 -0.00000 -0.00000 -0.00000 3.13912 D101 -3.13027 0.00000 0.00000 -0.00000 0.00000 -3.13027 D102 0.02490 0.00000 -0.00000 -0.00000 -0.00000 0.02490 D103 0.00963 0.00000 0.00000 -0.00000 0.00000 0.00963 D104 -3.11839 -0.00000 -0.00000 -0.00000 -0.00000 -3.11839 D105 3.13232 -0.00000 -0.00000 0.00000 0.00000 3.13232 D106 -0.00718 -0.00000 -0.00000 0.00000 0.00000 -0.00718 D107 -0.00762 0.00000 0.00000 0.00000 0.00000 -0.00762 D108 3.13607 -0.00000 0.00000 -0.00000 -0.00000 3.13607 D109 -0.00514 -0.00000 -0.00000 -0.00000 -0.00000 -0.00514 D110 -3.13997 -0.00000 -0.00000 0.00000 -0.00000 -3.13997 D111 3.12308 0.00000 0.00000 -0.00000 0.00000 3.12308 D112 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D113 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D114 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13859 D115 3.14063 -0.00000 -0.00000 0.00000 -0.00000 3.14063 D116 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D117 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 -0.00000 0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 0.00000 -0.00000 0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 0.00000 0.00000 -0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 -0.00000 0.00000 -3.14111 D123 -3.13998 0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.115511D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758891 -1.708855 2.595379 2 9 0 -3.549903 -0.981889 1.771360 3 9 0 -6.992970 -0.952908 -1.393289 4 8 0 -0.814893 0.231201 -1.270354 5 7 0 -2.111738 2.017698 0.699435 6 7 0 1.553708 -1.055940 0.250859 7 7 0 -1.843989 2.724653 -0.423014 8 7 0 -3.651485 3.571095 0.626962 9 7 0 8.626133 1.001699 -1.667505 10 6 0 -1.512633 -0.224611 -0.138016 11 6 0 -0.879754 -1.584669 0.284840 12 6 0 -1.359990 0.815575 0.999501 13 6 0 -2.998398 -0.432620 -0.467546 14 6 0 -0.817421 -2.562689 -0.892856 15 6 0 0.487351 -1.413727 0.896269 16 6 0 -3.943223 -0.796328 0.490260 17 6 0 -3.470648 -0.255240 -1.767944 18 6 0 2.655988 -0.987355 1.076720 19 6 0 -5.286856 -0.977100 0.213071 20 6 0 -4.810281 -0.426550 -2.099271 21 6 0 -3.195515 2.528518 1.301646 22 6 0 2.413464 -1.305252 2.384424 23 6 0 -5.696576 -0.784512 -1.096954 24 6 0 3.950460 -0.574590 0.500784 25 6 0 -2.794217 3.643733 -0.420088 26 6 0 5.148912 -0.723993 1.209451 27 6 0 3.985164 -0.018159 -0.783515 28 6 0 6.353268 -0.318295 0.657488 29 6 0 5.184382 0.389016 -1.346557 30 6 0 6.374175 0.241646 -0.625183 31 6 0 7.619624 0.661798 -1.202096 32 1 0 -1.533289 -2.001968 1.055971 33 1 0 -0.304807 1.077926 1.097354 34 1 0 -1.724131 0.427698 1.949764 35 1 0 -0.155897 -2.177025 -1.669243 36 1 0 -1.812399 -2.713209 -1.318419 37 1 0 -0.436364 -3.529168 -0.554795 38 1 0 -1.006729 1.179336 -1.369355 39 1 0 -2.756410 0.018065 -2.534801 40 1 0 -5.984388 -1.255981 0.992370 41 1 0 -5.164692 -0.286454 -3.113111 42 1 0 -3.603744 2.118376 2.213941 43 1 0 3.097942 -1.312008 3.219594 44 1 0 -2.863442 4.390517 -1.197689 45 1 0 5.150340 -1.171984 2.196960 46 1 0 3.058047 0.092357 -1.333312 47 1 0 7.277085 -0.438623 1.211686 48 1 0 5.203448 0.821610 -2.340403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446705 0.000000 3 F 8.750558 4.676596 0.000000 4 O 4.602663 4.266602 6.291729 0.000000 5 N 5.071716 3.494978 6.085263 2.958622 0.000000 6 N 2.560235 5.325810 8.703995 3.095334 4.804578 7 N 5.961683 4.632912 6.401398 2.827423 1.353280 8 N 7.155693 4.695703 5.976080 4.775034 2.188405 9 N 9.349481 12.806884 15.743318 9.480737 11.042488 10 C 3.851525 2.893036 5.669234 1.405986 2.467428 11 C 2.835342 3.114929 6.370765 2.391699 3.829716 12 C 3.661861 2.936386 6.370513 2.406421 1.449229 13 C 5.012734 2.370349 4.133316 2.419267 2.855183 14 C 3.921935 4.130791 6.401502 2.819279 5.019023 15 C 1.745798 4.153515 7.836429 3.015938 4.309139 16 C 5.232026 1.352905 3.587928 3.733902 3.364050 17 C 6.248246 3.613997 3.610243 2.745407 3.619509 18 C 2.534929 6.244649 9.960146 4.363559 5.648353 19 C 6.539259 2.333515 2.343459 4.864051 4.391667 20 C 7.395926 4.108375 2.353634 4.133143 4.592303 21 C 5.938552 3.559380 5.814092 4.190490 1.340958 22 C 1.716104 6.003513 10.142793 5.112767 5.861625 23 C 7.494050 3.588090 1.340451 4.989245 4.891877 24 C 3.982462 7.618117 11.112573 5.147311 6.596185 25 C 7.097028 5.173962 6.301251 4.035598 2.088803 26 C 4.707763 8.720759 12.419820 6.529073 7.777790 27 C 4.968322 8.014574 11.034718 4.831122 6.596671 28 C 6.081623 9.987686 13.517784 7.443189 8.781512 29 C 6.286883 9.374888 12.251157 6.001834 7.750617 30 C 6.760762 10.282402 13.442377 7.217968 8.770387 31 C 8.192098 11.674823 14.702779 8.445777 10.007682 32 H 2.776649 2.370459 6.075155 3.303774 4.076694 33 H 3.337915 3.902278 7.420182 2.565769 2.075213 34 H 3.338723 2.313484 6.390832 3.351788 2.059529 35 H 4.386686 4.978491 6.951271 2.528426 5.199197 36 H 4.789371 3.945012 5.471981 3.109161 5.151973 37 H 3.829591 4.646908 7.094312 3.846516 5.928549 38 H 5.213269 4.582872 6.354692 0.972400 2.490740 39 H 6.454326 4.491387 4.493804 2.326745 3.856737 40 H 6.945973 2.570733 2.607769 5.835693 5.079390 41 H 8.348587 5.191265 2.597027 4.752312 5.400477 42 H 5.815992 3.132159 5.825096 4.845557 2.128366 43 H 2.453221 6.811770 11.101087 6.152349 6.676744 44 H 8.044314 6.176507 6.755994 4.636997 3.129602 45 H 4.442049 8.712721 12.664827 7.040966 8.071829 46 H 4.895416 7.379566 10.105400 3.875939 5.879258 47 H 6.783432 10.855047 14.514986 8.490541 9.718328 48 H 7.107692 9.837701 12.361171 6.141174 8.011441 6 7 8 9 10 6 N 0.000000 7 N 5.127507 0.000000 8 N 6.974592 2.255207 0.000000 9 N 7.611387 10.683669 12.751717 0.000000 10 C 3.200746 2.981472 4.423490 10.326556 0.000000 11 C 2.490471 4.472255 5.863569 10.043050 1.558557 12 C 3.542974 2.429482 3.603141 10.337806 1.548945 13 C 4.650408 3.361995 4.201690 11.773993 1.536019 14 C 3.033253 5.406530 6.925682 10.123520 2.553372 15 C 1.296797 4.929689 6.484669 8.868314 2.546306 16 C 5.508262 4.199780 4.379290 12.879346 2.574754 17 C 5.473650 3.651660 4.517645 12.162324 2.547828 18 C 1.379047 6.023121 7.795252 6.865111 4.408487 19 C 6.841122 5.095185 4.850961 14.178275 3.864487 20 C 6.813193 4.640992 4.975572 13.519007 3.842107 21 C 6.042153 2.199896 1.322903 12.284071 3.533333 22 C 2.313750 6.499827 7.978160 7.767716 4.790065 23 C 7.379491 5.254604 5.111321 14.444933 4.328791 24 C 2.457353 6.731570 8.659803 5.389627 5.511436 25 C 6.437511 1.321987 1.355175 11.788163 4.084864 26 C 3.735583 7.966101 9.809896 4.831765 6.814780 27 C 2.838820 6.452286 8.555150 4.833233 5.539410 28 C 4.872910 8.810337 10.734215 3.509115 7.906580 29 C 4.221544 7.463654 9.596507 3.510561 6.832797 30 C 5.068342 8.587457 10.637996 2.595271 7.915584 31 C 6.469702 9.717114 11.783351 1.159827 9.236672 32 H 3.327570 4.962345 5.977444 10.938610 2.141268 33 H 2.953644 2.718880 4.199692 9.349436 2.163697 34 H 3.978905 3.304609 3.917326 10.979166 2.197512 35 H 2.804705 5.331902 7.108626 9.339611 2.827951 36 H 4.066921 5.511178 6.830755 11.085367 2.770619 37 H 3.275106 6.411634 7.883355 10.192926 3.500308 38 H 3.765288 1.996138 4.086627 9.639113 1.934736 39 H 5.243138 3.552150 4.839620 11.457837 2.711171 40 H 7.577120 5.915375 5.373697 15.021298 4.726319 41 H 7.552834 5.227854 5.581991 13.926090 4.710897 42 H 6.366261 3.227668 2.152016 12.879537 3.923523 43 H 3.356132 7.347510 8.724746 7.732909 5.806322 44 H 7.160545 2.101074 2.149841 11.988126 4.924124 45 H 4.091032 8.424291 10.120959 5.633837 7.123541 46 H 2.468040 5.638047 7.807823 5.651741 4.735009 47 H 5.836207 9.791452 11.655616 3.490587 8.895315 48 H 4.853910 7.547471 9.735233 3.492850 7.144986 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909995 3.078107 0.000000 15 C 1.507329 2.897087 3.869497 2.494696 0.000000 16 C 3.169940 3.087174 1.393689 3.847555 4.491771 17 C 3.562870 3.641466 1.394819 3.623495 4.909774 18 C 3.672237 4.402794 5.887662 4.292490 2.217508 19 C 4.449364 4.387759 2.448824 4.869601 5.830855 20 C 4.740704 4.801018 2.438337 4.686306 6.165443 21 C 4.828556 2.528759 3.455030 6.032542 5.410095 22 C 3.915560 4.544764 6.179278 4.770778 2.436449 23 C 5.074582 5.075567 2.792874 5.197088 6.527618 24 C 4.939419 5.512001 7.017438 5.350463 3.585203 25 C 5.612333 3.474294 4.081739 6.530766 6.170849 26 C 6.159584 6.691798 8.323213 6.587687 4.722707 27 C 5.221376 5.696045 7.002982 5.436121 4.123588 28 C 7.352495 7.803652 9.419789 7.672004 5.972100 29 C 6.582601 6.965253 8.270770 6.703734 5.508380 30 C 7.535454 7.923781 9.398117 7.723665 6.301569 31 C 8.916110 9.246845 10.699519 9.037514 7.718825 32 H 1.093566 2.823432 2.632584 2.150535 2.110573 33 H 2.842561 1.091703 3.462093 4.180643 2.622266 34 H 2.744916 1.089058 2.864836 4.224337 3.064530 35 H 2.166401 4.186608 3.544973 1.090471 2.752861 36 H 2.171145 4.246144 2.707705 1.092585 3.447078 37 H 2.163945 4.705923 4.019980 1.092507 2.726523 38 H 3.223695 2.422518 2.716322 3.776988 3.753572 39 H 3.747128 3.882949 2.129605 3.621595 4.933989 40 H 5.163906 5.067194 3.424239 5.653239 6.474374 41 H 5.620688 5.709974 3.422457 5.386051 7.020788 42 H 4.985388 2.864713 3.750252 6.271215 5.563188 43 H 4.950676 5.415587 7.178697 5.814337 3.496194 44 H 6.468057 4.457379 4.879956 7.254391 7.021518 45 H 6.339444 6.911490 8.605125 6.862593 4.847031 46 H 4.575709 5.048179 6.140495 4.718317 3.721263 47 H 8.288937 8.730240 10.411791 8.629123 6.866644 48 H 7.048931 7.364354 8.505937 7.056893 6.141201 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627971 6.794393 0.000000 19 C 1.383786 2.782825 7.989666 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503143 4.152998 6.830230 4.224697 4.786035 22 C 6.652393 7.277875 1.367467 8.007334 8.547406 23 C 2.365087 2.384347 8.633152 1.386047 1.385025 24 C 7.896803 7.766721 1.475716 9.250557 9.139627 25 C 4.675798 4.180463 7.306992 5.288312 4.842662 26 C 9.120821 9.131343 2.510308 10.486281 10.498650 27 C 8.067674 7.524257 2.483249 9.374599 8.902688 28 C 10.308938 10.119093 3.780646 11.667220 11.499403 29 C 9.385739 8.689200 3.762904 10.674528 10.056094 30 C 10.429300 9.923374 4.269876 11.754474 11.300951 31 C 11.776656 11.142499 5.705295 13.086860 12.509675 32 H 2.753430 3.844335 4.310442 3.981219 4.814164 33 H 4.137567 4.473233 3.610002 5.461309 5.725483 34 H 2.924510 4.163902 4.685085 4.205064 5.162242 35 H 4.573140 3.832829 4.106376 5.595504 4.991231 36 H 3.389124 2.998912 5.355534 4.175091 3.850434 37 H 4.567123 4.625712 4.322649 5.534432 5.580574 38 H 3.998050 2.878851 4.908496 5.047155 4.192691 39 H 3.350037 1.083006 6.583920 3.865787 2.146103 40 H 2.151686 3.865191 8.644962 1.082420 3.409506 41 H 3.838781 2.163384 8.899943 3.399324 1.083099 42 H 3.403207 4.637583 7.079765 4.051952 5.151328 43 H 7.569226 8.314967 2.211929 8.913820 9.571539 44 H 5.560437 4.719846 8.034833 6.055947 5.273250 45 H 9.259958 9.533222 2.740587 10.625858 10.873236 46 H 7.289235 6.552373 2.671270 8.554089 7.922534 47 H 11.249164 11.154622 4.655519 12.615062 12.532637 48 H 9.710405 8.759410 4.630188 10.945413 10.094098 21 22 23 24 25 21 C 0.000000 22 C 6.879743 0.000000 23 C 4.794242 8.841036 0.000000 24 C 7.831706 2.538567 9.780702 0.000000 25 C 2.090241 7.712178 5.337714 8.008303 0.000000 26 C 8.956383 3.033331 11.088181 1.400292 9.210088 27 C 7.899089 3.763335 9.717079 1.400087 7.713724 28 C 9.984916 4.413440 12.185818 2.421514 10.026730 29 C 9.045061 4.946590 10.946904 2.421522 8.666578 30 C 10.026038 5.209401 12.123473 2.794358 9.781394 31 C 11.257025 6.620915 13.394926 4.229801 10.860551 32 H 4.832045 4.222210 4.842545 5.693605 5.970145 33 H 3.240702 3.837328 6.111860 4.603694 3.883704 34 H 2.645463 4.506855 5.150948 5.941810 4.135718 35 H 6.340946 4.877891 5.741579 4.913143 6.511708 36 H 6.021084 5.792349 4.342320 6.410440 6.494742 37 H 6.910489 4.659005 5.957927 5.393330 7.551697 38 H 3.707468 5.653473 5.091715 5.580985 3.188961 39 H 4.605813 7.257929 3.369882 7.385669 4.197489 40 H 4.711253 8.512589 2.161110 9.970314 6.014934 41 H 5.593908 9.417499 2.143793 9.809651 5.321456 42 H 1.080347 6.925105 4.875319 8.200790 3.149627 43 H 7.618121 1.079845 9.810932 2.943213 8.516113 44 H 3.134324 8.550969 5.900654 8.600369 1.080344 45 H 9.173255 2.746524 11.342645 2.161853 9.651738 46 H 7.210057 4.023725 8.801601 2.145956 6.906174 47 H 10.885190 5.077515 13.182008 3.404453 10.989059 48 H 9.312392 5.884857 11.087665 3.404658 8.695667 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805041 6.145936 8.074114 7.524363 8.389760 33 H 5.744783 4.810709 6.817102 6.048015 6.948043 34 H 7.008079 6.345522 8.214065 7.654723 8.499855 35 H 6.207992 4.753273 7.158057 5.933572 7.041439 36 H 7.668569 6.415696 8.736014 7.653727 8.731079 37 H 6.494372 5.650612 7.607788 6.897234 7.785078 38 H 6.940088 5.166837 7.779496 6.241393 7.477353 39 H 8.778621 6.965424 9.658679 8.037767 9.330820 40 H 11.148117 10.201860 12.377769 11.529008 12.553623 41 H 11.191354 9.445574 12.119482 10.520471 11.815842 42 H 9.257269 8.434515 10.368317 9.638412 10.542372 43 H 2.931367 4.299546 4.260165 5.300608 5.284871 44 H 9.805629 8.155450 10.514863 8.988973 10.142705 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261794 3.316116 0.000000 34 H 9.863812 2.595874 1.778730 0.000000 35 H 8.290709 3.058536 4.274451 4.726642 0.000000 36 H 10.018347 2.494292 4.741465 4.533663 1.776111 37 H 9.103963 2.475914 4.896143 4.856742 1.774528 38 H 8.643483 4.034869 2.566637 3.477955 3.475487 39 H 10.481058 4.297697 4.508459 4.620034 3.511449 40 H 13.912681 4.513627 6.141318 4.679868 6.473315 41 H 12.961092 5.788896 6.573281 6.162806 5.545002 42 H 11.821798 4.754462 3.634871 2.541874 6.739230 43 H 6.625169 5.158062 4.668446 5.281234 5.936030 44 H 11.126457 6.907398 4.773583 5.187333 7.119394 45 H 4.584070 6.830931 6.002488 7.062467 6.641821 46 H 4.598855 5.583478 4.264770 5.810358 3.948718 47 H 2.674809 8.949356 7.732921 9.072880 8.159106 48 H 2.675666 8.055530 6.498057 8.157944 6.177770 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975376 4.812363 0.000000 39 H 3.135379 4.678236 2.401707 0.000000 40 H 4.986857 6.192065 6.023753 4.948128 0.000000 41 H 4.510868 6.278317 4.741085 2.495395 4.297308 42 H 6.247455 7.042226 4.523967 5.261162 4.306505 43 H 6.831426 5.626112 6.641805 8.315984 9.351598 44 H 7.182074 8.308154 3.713291 4.573583 6.813194 45 H 7.950660 6.658809 7.493785 9.290989 11.200012 46 H 5.620736 5.092390 4.207758 5.937760 9.433580 47 H 9.705354 8.495247 8.826162 10.719876 13.288447 48 H 7.922216 7.343374 6.295809 8.002675 11.857126 41 42 43 44 45 41 H 0.000000 42 H 6.049566 0.000000 43 H 10.460690 7.595489 0.000000 44 H 5.553256 4.165320 9.357846 0.000000 45 H 11.635330 9.352044 2.297330 10.328880 0.000000 46 H 8.421675 7.814551 4.764744 7.318237 4.294074 47 H 13.172882 11.222084 4.718022 11.487209 2.455937 48 H 10.455774 9.999514 6.316570 8.894808 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833373 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6005940017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5584551066 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 0.000002 0.000001 Rot= 1.000000 -0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3611 233. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000458 -0.000002968 -0.000001901 2 9 0.000000296 -0.000001893 -0.000000463 3 9 -0.000000231 0.000001559 0.000000167 4 8 -0.000000045 0.000001579 0.000000586 5 7 0.000000093 -0.000000946 0.000002281 6 7 0.000000014 -0.000000365 -0.000001350 7 7 0.000000226 0.000000605 0.000003584 8 7 0.000000215 -0.000000571 0.000004664 9 7 -0.000000384 0.000001627 -0.000000110 10 6 -0.000000130 0.000000152 0.000000158 11 6 0.000000037 -0.000000258 -0.000001508 12 6 0.000000170 -0.000001076 0.000001149 13 6 -0.000000200 0.000000535 0.000000155 14 6 -0.000000146 0.000000929 -0.000002547 15 6 0.000000141 -0.000000918 -0.000001446 16 6 0.000000046 -0.000000488 -0.000000161 17 6 -0.000000229 0.000001925 0.000000409 18 6 0.000000130 -0.000001349 -0.000001371 19 6 0.000000094 -0.000000201 -0.000000139 20 6 -0.000000357 0.000002281 0.000000386 21 6 0.000000305 -0.000001422 0.000003448 22 6 0.000000300 -0.000002486 -0.000001587 23 6 -0.000000195 0.000001183 0.000000169 24 6 0.000000147 -0.000000607 -0.000001144 25 6 -0.000000244 0.000000175 0.000004201 26 6 0.000000184 -0.000001387 -0.000001492 27 6 -0.000000139 0.000000780 -0.000000525 28 6 0.000000059 -0.000000890 -0.000001114 29 6 -0.000000332 0.000001404 -0.000000335 30 6 -0.000000238 0.000000527 -0.000000558 31 6 0.000000259 0.000001349 -0.000000561 32 1 0.000000149 -0.000001177 -0.000001809 33 1 0.000000150 -0.000001194 0.000001290 34 1 0.000000330 -0.000002152 0.000000783 35 1 -0.000000281 0.000001775 -0.000002212 36 1 -0.000000222 0.000001412 -0.000002541 37 1 -0.000000111 0.000000581 -0.000003642 38 1 -0.000000146 0.000001450 0.000001548 39 1 -0.000000491 0.000002721 0.000000543 40 1 0.000000150 -0.000001054 -0.000000345 41 1 -0.000000499 0.000003414 0.000000581 42 1 0.000000330 -0.000002393 0.000002929 43 1 0.000000466 -0.000003496 -0.000001817 44 1 -0.000000138 0.000001335 0.000005276 45 1 0.000000337 -0.000002462 -0.000001995 46 1 -0.000000227 0.000001400 -0.000000274 47 1 0.000000229 -0.000001420 -0.000001527 48 1 -0.000000330 0.000002474 0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005276 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000489 RMS 0.000000077 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 1.91D-11 DEPred=-5.12D-11 R=-3.73D-01 Trust test=-3.73D-01 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00300 0.00357 0.00472 0.00539 0.00678 Eigenvalues --- 0.00956 0.01232 0.01408 0.01517 0.01764 Eigenvalues --- 0.01852 0.01950 0.02052 0.02099 0.02120 Eigenvalues --- 0.02155 0.02163 0.02193 0.02202 0.02204 Eigenvalues --- 0.02216 0.02222 0.02225 0.02251 0.02265 Eigenvalues --- 0.02275 0.02285 0.02324 0.02438 0.02506 Eigenvalues --- 0.02527 0.02875 0.02904 0.03929 0.04661 Eigenvalues --- 0.05039 0.05406 0.05552 0.05626 0.05688 Eigenvalues --- 0.05783 0.06144 0.06372 0.06568 0.07394 Eigenvalues --- 0.08453 0.08684 0.09361 0.12430 0.14354 Eigenvalues --- 0.14776 0.15312 0.15476 0.15860 0.15996 Eigenvalues --- 0.16000 0.16005 0.16006 0.16009 0.16025 Eigenvalues --- 0.16044 0.16112 0.16231 0.16363 0.17034 Eigenvalues --- 0.17732 0.19879 0.21981 0.22089 0.22772 Eigenvalues --- 0.23030 0.23291 0.23770 0.24063 0.24286 Eigenvalues --- 0.24602 0.24754 0.24964 0.25000 0.25282 Eigenvalues --- 0.25742 0.25978 0.26595 0.27798 0.28613 Eigenvalues --- 0.28978 0.29698 0.30921 0.31945 0.32703 Eigenvalues --- 0.32883 0.33812 0.34514 0.34534 0.34600 Eigenvalues --- 0.34680 0.34844 0.35043 0.35398 0.35479 Eigenvalues --- 0.35488 0.35532 0.35602 0.35655 0.35725 Eigenvalues --- 0.35826 0.36004 0.36070 0.36245 0.36698 Eigenvalues --- 0.40132 0.41764 0.42207 0.42587 0.43327 Eigenvalues --- 0.43582 0.44482 0.44891 0.46056 0.46493 Eigenvalues --- 0.46724 0.47244 0.47557 0.47872 0.48055 Eigenvalues --- 0.48209 0.49111 0.49925 0.50791 0.52375 Eigenvalues --- 0.52656 0.53590 0.55109 0.56350 0.61274 Eigenvalues --- 0.64468 0.66489 1.27955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-8.85005186D-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= 3.00297101D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 -0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62784 R31 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 0.00000 0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 -0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 0.00000 0.00000 1.87570 A3 2.09721 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 -0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 -0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85630 -0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 0.00000 0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 0.00000 -0.00000 -0.00000 1.87472 A21 1.93250 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A22 1.89715 0.00000 0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A25 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 -0.00000 0.00000 0.00000 0.00000 1.90769 A27 2.14558 -0.00000 0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 0.00000 0.00000 0.00000 0.00000 2.10632 A29 2.03128 -0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A31 1.92868 0.00000 0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 -0.00000 0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 0.00000 0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18366 -0.00000 0.00000 -0.00000 -0.00000 2.18366 A39 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 2.04210 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2.25062 0.00000 0.00000 -0.00000 -0.00000 2.25062 A60 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 A61 2.08445 0.00000 0.00000 0.00000 0.00000 2.08445 A62 2.13027 -0.00000 0.00000 -0.00000 -0.00000 2.13027 A63 2.12162 0.00000 0.00000 -0.00000 -0.00000 2.12162 A64 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A65 2.07764 0.00000 0.00000 0.00000 0.00000 2.07764 A66 2.00330 -0.00000 0.00000 -0.00000 -0.00000 2.00330 A67 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10725 0.00000 0.00000 -0.00000 -0.00000 2.10724 A70 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A71 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A72 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A75 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A76 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A77 2.09460 -0.00000 0.00000 -0.00000 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0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.642825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758890 -1.708834 2.595382 2 9 0 -3.549892 -0.981914 1.771356 3 9 0 -6.992971 -0.952915 -1.393278 4 8 0 -0.814890 0.231213 -1.270350 5 7 0 -2.111747 2.017699 0.699432 6 7 0 1.553712 -1.055938 0.250858 7 7 0 -1.843996 2.724653 -0.423017 8 7 0 -3.651507 3.571081 0.626945 9 7 0 8.626147 1.001671 -1.667507 10 6 0 -1.512633 -0.224606 -0.138016 11 6 0 -0.879751 -1.584663 0.284840 12 6 0 -1.359995 0.815579 0.999502 13 6 0 -2.998398 -0.432618 -0.467545 14 6 0 -0.817414 -2.562681 -0.892856 15 6 0 0.487353 -1.413717 0.896270 16 6 0 -3.943217 -0.796340 0.490260 17 6 0 -3.470655 -0.255226 -1.767940 18 6 0 2.655990 -0.987347 1.076722 19 6 0 -5.286851 -0.977117 0.213075 20 6 0 -4.810289 -0.426537 -2.099263 21 6 0 -3.195532 2.528511 1.301635 22 6 0 2.413463 -1.305228 2.384429 23 6 0 -5.696577 -0.784516 -1.096947 24 6 0 3.950465 -0.574589 0.500785 25 6 0 -2.794237 3.643720 -0.420103 26 6 0 5.148918 -0.724013 1.209446 27 6 0 3.985169 -0.018144 -0.783508 28 6 0 6.353276 -0.318322 0.657482 29 6 0 5.184390 0.389024 -1.346550 30 6 0 6.374184 0.241633 -0.625183 31 6 0 7.619636 0.661777 -1.202097 32 1 0 -1.533284 -2.001964 1.055970 33 1 0 -0.304813 1.077935 1.097356 34 1 0 -1.724136 0.427701 1.949764 35 1 0 -0.155891 -2.177016 -1.669243 36 1 0 -1.812393 -2.713204 -1.318420 37 1 0 -0.436356 -3.529160 -0.554796 38 1 0 -1.006724 1.179349 -1.369345 39 1 0 -2.756422 0.018091 -2.534797 40 1 0 -5.984378 -1.256011 0.992373 41 1 0 -5.164704 -0.286431 -3.113100 42 1 0 -3.603761 2.118368 2.213929 43 1 0 3.097938 -1.311972 3.219601 44 1 0 -2.863464 4.390501 -1.197708 45 1 0 5.150345 -1.172016 2.196949 46 1 0 3.058051 0.092387 -1.333300 47 1 0 7.277094 -0.438666 1.211675 48 1 0 5.203456 0.821629 -2.340392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446687 0.000000 3 F 8.750553 4.676596 0.000000 4 O 4.602656 4.266601 6.291737 0.000000 5 N 5.071708 3.494990 6.085256 2.958616 0.000000 6 N 2.560236 5.325801 8.703999 3.095336 4.804586 7 N 5.961673 4.632924 6.401395 2.827415 1.353280 8 N 7.155686 4.695717 5.976054 4.775023 2.188404 9 N 9.349481 12.806885 15.743331 9.480745 11.042512 10 C 3.851521 2.893033 5.669235 1.405986 2.467425 11 C 2.835342 3.114914 6.370765 2.391699 3.829714 12 C 3.661853 2.936390 6.370509 2.406418 1.449229 13 C 5.012730 2.370348 4.133317 2.419271 2.855177 14 C 3.921938 4.130773 6.401506 2.819282 5.019020 15 C 1.745798 4.153502 7.836429 3.015936 4.309139 16 C 5.232017 1.352905 3.587928 3.733904 3.364053 17 C 6.248248 3.613996 3.610243 2.745415 3.619495 18 C 2.534929 6.244639 9.960148 4.363558 5.648359 19 C 6.539249 2.333515 2.343459 4.864056 4.391668 20 C 7.395927 4.108374 2.353634 4.133152 4.592289 21 C 5.938546 3.559395 5.814072 4.190482 1.340958 22 C 1.716103 6.003498 10.142790 5.112760 5.861619 23 C 7.494045 3.588090 1.340451 4.989253 4.891870 24 C 3.982462 7.618110 11.112578 5.147314 6.596197 25 C 7.097020 5.173973 6.301230 4.035584 2.088803 26 C 4.707764 8.720753 12.419824 6.529077 7.777811 27 C 4.968321 8.014570 11.034727 4.831125 6.596678 28 C 6.081623 9.987683 13.517790 7.443194 8.781536 29 C 6.286882 9.374886 12.251168 6.001839 7.750628 30 C 6.760761 10.282400 13.442387 7.217973 8.770407 31 C 8.192099 11.674823 14.702791 8.445784 10.007704 32 H 2.776649 2.370440 6.075154 3.303775 4.076693 33 H 3.337908 3.902280 7.420180 2.565764 2.075213 34 H 3.338715 2.313488 6.390826 3.351785 2.059530 35 H 4.386690 4.978477 6.951277 2.528430 5.199194 36 H 4.789373 3.944995 5.471985 3.109166 5.151969 37 H 3.829598 4.646886 7.094315 3.846519 5.928546 38 H 5.213257 4.582877 6.354705 0.972400 2.490732 39 H 6.454334 4.491387 4.493804 2.326756 3.856719 40 H 6.945959 2.570733 2.607768 5.835697 5.079396 41 H 8.348591 5.191265 2.597027 4.752322 5.400460 42 H 5.815987 3.132175 5.825073 4.845550 2.128366 43 H 2.453221 6.811753 11.101082 6.152341 6.676733 44 H 8.044306 6.176517 6.755973 4.636983 3.129602 45 H 4.442049 8.712714 12.664828 7.040969 8.071853 46 H 4.895415 7.379561 10.105410 3.875939 5.879255 47 H 6.783433 10.855044 14.514992 8.490547 9.718356 48 H 7.107692 9.837700 12.361185 6.141179 8.011449 6 7 8 9 10 6 N 0.000000 7 N 5.127513 0.000000 8 N 6.974600 2.255207 0.000000 9 N 7.611387 10.683694 12.751752 0.000000 10 C 3.200751 2.981469 4.423481 10.326565 0.000000 11 C 2.490471 4.472251 5.863562 10.043051 1.558557 12 C 3.542983 2.429481 3.603140 10.337824 1.548944 13 C 4.650413 3.361991 4.201673 11.774003 1.536020 14 C 3.033249 5.406526 6.925671 10.123514 2.553372 15 C 1.296797 4.929687 6.484668 8.868315 2.546306 16 C 5.508261 4.199785 4.379285 12.879352 2.574753 17 C 5.473659 3.651646 4.517610 12.162339 2.547831 18 C 1.379048 6.023124 7.795260 6.865111 4.408489 19 C 6.841121 5.095190 4.850952 14.178282 3.864487 20 C 6.813202 4.640980 4.975534 13.519023 3.842109 21 C 6.042162 2.199897 1.322902 12.284101 3.533327 22 C 2.313750 6.499818 7.978157 7.767716 4.790062 23 C 7.379495 5.254601 5.111295 14.444945 4.328792 24 C 2.457353 6.731580 8.659819 5.389628 5.511441 25 C 6.437518 1.321988 1.355175 11.788198 4.084854 26 C 3.735582 7.966120 9.809924 4.831766 6.814786 27 C 2.838823 6.452291 8.555159 4.833234 5.539415 28 C 4.872909 8.810360 10.734248 3.509116 7.906587 29 C 4.221546 7.463664 9.596522 3.510562 6.832804 30 C 5.068342 8.587476 10.638023 2.595271 7.915592 31 C 6.469703 9.717137 11.783383 1.159827 9.236681 32 H 3.327569 4.962343 5.977437 10.938610 2.141268 33 H 2.953656 2.718878 4.199693 9.349456 2.163697 34 H 3.978913 3.304609 3.917326 10.979182 2.197512 35 H 2.804701 5.331898 7.108616 9.339606 2.827951 36 H 4.066918 5.511174 6.830741 11.085363 2.770619 37 H 3.275099 6.411629 7.883345 10.192914 3.500308 38 H 3.765288 1.996128 4.086617 9.639122 1.934736 39 H 5.243154 3.552129 4.839580 11.457857 2.711176 40 H 7.577115 5.915385 5.373699 15.021303 4.726318 41 H 7.552845 5.227837 5.581944 13.926109 4.710900 42 H 6.366270 3.227668 2.152015 12.879566 3.923518 43 H 3.356132 7.347497 8.724739 7.732908 5.806317 44 H 7.160551 2.101074 2.149842 11.988163 4.924114 45 H 4.091028 8.424313 10.120992 5.633838 7.123547 46 H 2.468045 5.638040 7.807819 5.651742 4.735012 47 H 5.836206 9.791480 11.655656 3.490587 8.895324 48 H 4.853913 7.547477 9.735243 3.492850 7.144993 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526254 2.528752 0.000000 14 C 1.532114 3.909994 3.078108 0.000000 15 C 1.507329 2.897087 3.869497 2.494696 0.000000 16 C 3.169933 3.087175 1.393689 3.847547 4.491765 17 C 3.562877 3.641461 1.394819 3.623507 4.909780 18 C 3.672237 4.402799 5.887664 4.292488 2.217507 19 C 4.449359 4.387758 2.448824 4.869595 5.830850 20 C 4.740710 4.801013 2.438337 4.686318 6.165448 21 C 4.828552 2.528758 3.455018 6.032535 5.410095 22 C 3.915560 4.544758 6.179275 4.770781 2.436449 23 C 5.074583 5.075564 2.792875 5.197091 6.527619 24 C 4.939419 5.512011 7.017443 5.350460 3.585204 25 C 5.612325 3.474293 4.081723 6.530754 6.170846 26 C 6.159582 6.691813 8.323218 6.587677 4.722706 27 C 5.221379 5.696051 7.002988 5.436123 4.123590 28 C 7.352494 7.803670 9.419796 7.671995 5.972099 29 C 6.582604 6.965262 8.270777 6.703734 5.508382 30 C 7.535454 7.923796 9.398125 7.723660 6.301570 31 C 8.916111 9.246862 10.699529 9.037509 7.718826 32 H 1.093566 2.823431 2.632585 2.150534 2.110572 33 H 2.842562 1.091703 3.462092 4.180645 2.622269 34 H 2.744916 1.089057 2.864834 4.224336 3.064532 35 H 2.166401 4.186608 3.544975 1.090471 2.752861 36 H 2.171144 4.246143 2.707706 1.092585 3.447078 37 H 2.163945 4.705922 4.019981 1.092507 2.726523 38 H 3.223695 2.422512 2.716329 3.776992 3.753567 39 H 3.747141 3.882945 2.129606 3.621616 4.934001 40 H 5.163897 5.067194 3.424239 5.653228 6.474366 41 H 5.620696 5.709967 3.422457 5.386068 7.020796 42 H 4.985385 2.864713 3.750240 6.271210 5.563189 43 H 4.950676 5.415577 7.178692 5.814341 3.496194 44 H 6.468048 4.457378 4.879940 7.254377 7.021515 45 H 6.339439 6.911508 8.605129 6.862580 4.847028 46 H 4.575713 5.048178 6.140499 4.718327 3.721265 47 H 8.288935 8.730261 10.411799 8.629111 6.866643 48 H 7.048935 7.364362 8.505945 7.056897 6.141203 16 17 18 19 20 16 C 0.000000 17 C 2.369722 0.000000 18 C 6.627968 6.794400 0.000000 19 C 1.383786 2.782825 7.989663 0.000000 20 C 2.755757 1.390590 8.133062 2.424285 0.000000 21 C 3.503142 4.152972 6.830238 4.224690 4.786007 22 C 6.652385 7.277878 1.367467 8.007326 8.547408 23 C 2.365087 2.384347 8.633154 1.386047 1.385025 24 C 7.896803 7.766731 1.475716 9.250557 9.139637 25 C 4.675794 4.180429 7.306999 5.288305 4.842627 26 C 9.120821 9.131353 2.510309 10.486281 10.498659 27 C 8.067676 7.524269 2.483249 9.374602 8.902701 28 C 10.308940 10.119104 3.780646 11.667222 11.499415 29 C 9.385743 8.689213 3.762904 10.674533 10.056108 30 C 10.429304 9.923387 4.269876 11.754478 11.300964 31 C 11.776661 11.142514 5.705296 13.086867 12.509691 32 H 2.753422 3.844342 4.310441 3.981211 4.814169 33 H 4.137567 4.473230 3.610009 5.461308 5.725480 34 H 2.924508 4.163897 4.685090 4.205061 5.162236 35 H 4.573134 3.832842 4.106374 5.595500 4.991243 36 H 3.389115 2.998926 5.355532 4.175085 3.850447 37 H 4.567113 4.625725 4.322645 5.534424 5.580586 38 H 3.998058 2.878861 4.908491 5.047166 4.192703 39 H 3.350037 1.083006 6.583933 3.865787 2.146102 40 H 2.151686 3.865191 8.644956 1.082420 3.409505 41 H 3.838781 2.163385 8.899952 3.399324 1.083100 42 H 3.403203 4.637559 7.079773 4.051943 5.151299 43 H 7.569217 8.314967 2.211929 8.913810 9.571539 44 H 5.560433 4.719811 8.034840 6.055941 5.273213 45 H 9.259956 9.533230 2.740587 10.625855 10.873242 46 H 7.289236 6.552385 2.671270 8.554092 7.922547 47 H 11.249167 11.154634 4.655520 12.615064 12.532648 48 H 9.710410 8.759425 4.630188 10.945420 10.094115 21 22 23 24 25 21 C 0.000000 22 C 6.879739 0.000000 23 C 4.794223 8.841033 0.000000 24 C 7.831721 2.538567 9.780707 0.000000 25 C 2.090242 7.712173 5.337694 8.008318 0.000000 26 C 8.956408 3.033333 11.088186 1.400292 9.210115 27 C 7.899098 3.763333 9.717087 1.400087 7.713732 28 C 9.984945 4.413441 12.185825 2.421514 10.026762 29 C 9.045075 4.946588 10.946915 2.421522 8.666593 30 C 10.026061 5.209401 12.123482 2.794358 9.781421 31 C 11.257052 6.620915 13.394938 4.229802 10.860582 32 H 4.832041 4.222210 4.842544 5.693605 5.970137 33 H 3.240703 3.837322 6.111858 4.603707 3.883705 34 H 2.645464 4.506850 5.150942 5.941819 4.135718 35 H 6.340940 4.877894 5.741583 4.913141 6.511696 36 H 6.021075 5.792352 4.342324 6.410437 6.494727 37 H 6.910483 4.659011 5.957930 5.393323 7.551686 38 H 3.707459 5.653460 5.091728 5.580986 3.188948 39 H 4.605784 7.257938 3.369882 7.385685 4.197446 40 H 4.711254 8.512577 2.161110 9.970311 6.014936 41 H 5.593874 9.417504 2.143793 9.809664 5.321413 42 H 1.080347 6.925104 4.875297 8.200805 3.149627 43 H 7.618114 1.079845 9.810927 2.943212 8.516105 44 H 3.134324 8.550964 5.900634 8.600385 1.080344 45 H 9.173284 2.746528 11.342646 2.161852 9.651769 46 H 7.210054 4.023721 8.801610 2.145956 6.906169 47 H 10.885225 5.077518 13.182014 3.404453 10.989098 48 H 9.312401 5.884855 11.087677 3.404658 8.695677 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720269 3.721136 2.454036 2.454727 1.435444 32 H 6.805038 6.145938 8.074112 7.524365 8.389759 33 H 5.744803 4.810716 6.817124 6.048026 6.948060 34 H 7.008094 6.345528 8.214081 7.654731 8.499868 35 H 6.207984 4.753276 7.158048 5.933573 7.041435 36 H 7.668561 6.415700 8.736006 7.653729 8.731075 37 H 6.494357 5.650613 7.607772 6.897233 7.785068 38 H 6.940092 5.166836 7.779502 6.241396 7.477359 39 H 8.778637 6.965441 9.658696 8.037786 9.330839 40 H 11.148113 10.201860 12.377768 11.529010 12.553624 41 H 11.191366 9.445590 12.119496 10.520489 11.815859 42 H 9.257295 8.434523 10.368345 9.638425 10.542395 43 H 2.931372 4.299541 4.260167 5.300604 5.284869 44 H 9.805657 8.155458 10.514897 8.988989 10.142733 45 H 1.084376 3.401791 2.132088 3.872260 3.385353 46 H 3.391724 1.083530 3.871745 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261813 3.316117 0.000000 34 H 9.863827 2.595874 1.778730 0.000000 35 H 8.290705 3.058536 4.274453 4.726642 0.000000 36 H 10.018343 2.494291 4.741466 4.533662 1.776111 37 H 9.103952 2.475913 4.896144 4.856742 1.774527 38 H 8.643491 4.034869 2.566627 3.477950 3.475491 39 H 10.481078 4.297707 4.508457 4.620030 3.511472 40 H 13.912685 4.513616 6.141318 4.679866 6.473307 41 H 12.961111 5.788904 6.573277 6.162798 5.545020 42 H 11.821825 4.754459 3.634872 2.541876 6.739225 43 H 6.625168 5.158062 4.668436 5.281225 5.936034 44 H 11.126491 6.907390 4.773584 5.187334 7.119380 45 H 4.584071 6.830926 6.002510 7.062484 6.641808 46 H 4.598856 5.583482 4.264768 5.810357 3.948730 47 H 2.674809 8.949352 7.732947 9.072900 8.159094 48 H 2.675667 8.055534 6.498064 8.157950 6.177776 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975382 4.812366 0.000000 39 H 3.135400 4.678258 2.401716 0.000000 40 H 4.986846 6.192051 6.023764 4.948127 0.000000 41 H 4.510887 6.278335 4.741096 2.495394 4.297308 42 H 6.247446 7.042221 4.523960 5.261136 4.306504 43 H 6.831429 5.626120 6.641788 8.315990 9.351585 44 H 7.182057 8.308142 3.713279 4.573536 6.813197 45 H 7.950647 6.658787 7.493788 9.291003 11.200005 46 H 5.620746 5.092401 4.207752 5.937778 9.433581 47 H 9.705342 8.495226 8.826170 10.719893 13.288446 48 H 7.922222 7.343378 6.295811 8.002695 11.857131 41 42 43 44 45 41 H 0.000000 42 H 6.049532 0.000000 43 H 10.460693 7.595484 0.000000 44 H 5.553208 4.165320 9.357838 0.000000 45 H 11.635339 9.352074 2.297342 10.328912 0.000000 46 H 8.421692 7.814549 4.764738 7.318231 4.294074 47 H 13.172896 11.222119 4.718027 11.487250 2.455938 48 H 10.455794 9.999523 6.316564 8.894818 4.956300 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479676 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833386 0.0627951 0.0597287 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6010437550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5589048216 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 -0.000002 -0.000000 Rot= 1.000000 0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3442 2642. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000166 -0.000002489 -0.000001734 2 9 0.000000161 -0.000001843 -0.000000243 3 9 -0.000000164 0.000001555 0.000000166 4 8 -0.000000553 0.000000753 0.000000252 5 7 0.000000409 -0.000000437 0.000002987 6 7 0.000000162 -0.000000273 -0.000001059 7 7 -0.000000913 -0.000000048 0.000002882 8 7 -0.000000087 -0.000000857 0.000003971 9 7 -0.000000087 0.000001757 -0.000000216 10 6 0.000000295 0.000000084 0.000000079 11 6 -0.000000015 -0.000000463 -0.000001446 12 6 0.000000237 -0.000001010 0.000001377 13 6 0.000000173 0.000000493 -0.000000156 14 6 -0.000000180 0.000000944 -0.000002566 15 6 0.000000108 -0.000001153 -0.000001731 16 6 0.000000159 -0.000000580 -0.000000055 17 6 -0.000000304 0.000001921 0.000000384 18 6 0.000000195 -0.000000818 -0.000001347 19 6 -0.000000096 -0.000000155 -0.000000128 20 6 -0.000000244 0.000002253 0.000000399 21 6 0.000000269 -0.000001317 0.000003204 22 6 0.000000596 -0.000003029 -0.000002007 23 6 -0.000000188 0.000001265 0.000000068 24 6 -0.000000093 -0.000000589 -0.000001144 25 6 0.000000527 0.000001228 0.000005251 26 6 0.000000100 -0.000001402 -0.000001544 27 6 -0.000000098 0.000000785 -0.000000505 28 6 0.000000162 -0.000000643 -0.000001344 29 6 -0.000000144 0.000001255 -0.000000215 30 6 0.000000088 0.000000641 -0.000000675 31 6 -0.000000618 0.000001034 -0.000000215 32 1 0.000000178 -0.000001113 -0.000001873 33 1 0.000000250 -0.000001274 0.000001385 34 1 0.000000247 -0.000002067 0.000000914 35 1 -0.000000249 0.000001808 -0.000002269 36 1 -0.000000242 0.000001412 -0.000002565 37 1 -0.000000116 0.000000571 -0.000003669 38 1 -0.000000372 0.000001542 0.000001443 39 1 -0.000000145 0.000002787 0.000000529 40 1 0.000000148 -0.000001007 -0.000000282 41 1 -0.000000458 0.000003344 0.000000627 42 1 0.000000362 -0.000002399 0.000003034 43 1 0.000000560 -0.000003608 -0.000001786 44 1 -0.000000154 0.000001219 0.000005327 45 1 0.000000316 -0.000002464 -0.000001901 46 1 -0.000000145 0.000001344 -0.000000268 47 1 0.000000157 -0.000001400 -0.000001502 48 1 -0.000000361 0.000002443 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005327 RMS 0.000001464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001042 RMS 0.000000176 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= 8.64D-12 DEPred=-1.64D-11 R=-5.26D-01 Trust test=-5.26D-01 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00300 0.00357 0.00472 0.00539 0.00678 Eigenvalues --- 0.00956 0.01232 0.01408 0.01517 0.01764 Eigenvalues --- 0.01852 0.01950 0.02052 0.02099 0.02120 Eigenvalues --- 0.02155 0.02163 0.02193 0.02202 0.02204 Eigenvalues --- 0.02216 0.02222 0.02225 0.02251 0.02265 Eigenvalues --- 0.02275 0.02285 0.02324 0.02438 0.02506 Eigenvalues --- 0.02527 0.02875 0.02904 0.03929 0.04661 Eigenvalues --- 0.05039 0.05406 0.05552 0.05626 0.05688 Eigenvalues --- 0.05783 0.06144 0.06372 0.06568 0.07394 Eigenvalues --- 0.08453 0.08684 0.09361 0.12430 0.14354 Eigenvalues --- 0.14776 0.15312 0.15476 0.15860 0.15996 Eigenvalues --- 0.16000 0.16005 0.16006 0.16009 0.16025 Eigenvalues --- 0.16044 0.16112 0.16231 0.16363 0.17034 Eigenvalues --- 0.17732 0.19879 0.21981 0.22089 0.22772 Eigenvalues --- 0.23030 0.23291 0.23770 0.24063 0.24286 Eigenvalues --- 0.24602 0.24754 0.24964 0.25000 0.25282 Eigenvalues --- 0.25742 0.25978 0.26595 0.27798 0.28613 Eigenvalues --- 0.28978 0.29698 0.30921 0.31945 0.32703 Eigenvalues --- 0.32883 0.33812 0.34514 0.34534 0.34600 Eigenvalues --- 0.34680 0.34844 0.35043 0.35398 0.35479 Eigenvalues --- 0.35488 0.35532 0.35602 0.35655 0.35725 Eigenvalues --- 0.35826 0.36004 0.36070 0.36245 0.36698 Eigenvalues --- 0.40132 0.41764 0.42207 0.42587 0.43327 Eigenvalues --- 0.43582 0.44482 0.44891 0.46056 0.46493 Eigenvalues --- 0.46724 0.47244 0.47557 0.47872 0.48055 Eigenvalues --- 0.48209 0.49111 0.49925 0.50791 0.52375 Eigenvalues --- 0.52656 0.53590 0.55109 0.56350 0.61274 Eigenvalues --- 0.64468 0.66489 1.27955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-5.21575211D-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= 3.00297110D-03 Quartic linear search produced a step of -0.50968. Iteration 1 RMS(Cart)= 0.00000641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 -0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 -0.00000 0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 -0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 0.00000 -0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 0.00000 2.61498 R30 2.62784 -0.00000 -0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 0.00000 0.00000 -0.00000 0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 0.00000 -0.00000 0.00000 0.00000 2.61830 R44 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 -0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 -0.00000 0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 -0.00000 0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 -0.00000 0.00000 -0.00000 2.64407 R50 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R51 2.71260 -0.00000 -0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 -0.00000 -0.00000 0.00000 -0.00000 1.56136 A2 1.87570 -0.00000 -0.00000 0.00000 -0.00000 1.87570 A3 2.09720 0.00000 0.00000 -0.00000 0.00000 2.09720 A4 1.91070 -0.00000 -0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 -0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 -0.00000 -0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 -0.00000 -0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 -0.00000 0.00000 0.00000 1.92490 A13 1.91008 0.00000 -0.00000 0.00000 0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A15 1.94445 -0.00000 -0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 -0.00000 -0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 0.00000 -0.00000 0.00000 0.00000 1.85630 A18 1.92548 0.00000 -0.00000 0.00000 0.00000 1.92548 A19 1.89944 -0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87472 -0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 -0.00000 0.00000 0.00000 -3.14010 D119 3.13338 0.00000 0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.551618D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758889 -1.708829 2.595384 2 9 0 -3.549899 -0.981899 1.771359 3 9 0 -6.992970 -0.952910 -1.393285 4 8 0 -0.814893 0.231206 -1.270353 5 7 0 -2.111744 2.017699 0.699436 6 7 0 1.553711 -1.055942 0.250858 7 7 0 -1.843994 2.724656 -0.423012 8 7 0 -3.651506 3.571080 0.626953 9 7 0 8.626144 1.001677 -1.667507 10 6 0 -1.512633 -0.224609 -0.138015 11 6 0 -0.879751 -1.584666 0.284841 12 6 0 -1.359992 0.815578 0.999501 13 6 0 -2.998398 -0.432620 -0.467545 14 6 0 -0.817416 -2.562684 -0.892856 15 6 0 0.487353 -1.413720 0.896270 16 6 0 -3.943220 -0.796334 0.490260 17 6 0 -3.470650 -0.255234 -1.767942 18 6 0 2.655989 -0.987348 1.076721 19 6 0 -5.286854 -0.977107 0.213072 20 6 0 -4.810283 -0.426544 -2.099268 21 6 0 -3.195530 2.528508 1.301640 22 6 0 2.413463 -1.305228 2.384428 23 6 0 -5.696576 -0.784514 -1.096952 24 6 0 3.950463 -0.574589 0.500783 25 6 0 -2.794232 3.643726 -0.420092 26 6 0 5.148916 -0.724010 1.209445 27 6 0 3.985168 -0.018147 -0.783511 28 6 0 6.353275 -0.318317 0.657482 29 6 0 5.184388 0.389023 -1.346553 30 6 0 6.374182 0.241636 -0.625184 31 6 0 7.619633 0.661781 -1.202098 32 1 0 -1.533285 -2.001966 1.055971 33 1 0 -0.304810 1.077932 1.097353 34 1 0 -1.724131 0.427700 1.949765 35 1 0 -0.155893 -2.177019 -1.669242 36 1 0 -1.812394 -2.713206 -1.318419 37 1 0 -0.436358 -3.529163 -0.554795 38 1 0 -1.006728 1.179341 -1.369351 39 1 0 -2.756413 0.018076 -2.534798 40 1 0 -5.984384 -1.255994 0.992370 41 1 0 -5.164696 -0.286443 -3.113107 42 1 0 -3.603760 2.118362 2.213932 43 1 0 3.097938 -1.311971 3.219600 44 1 0 -2.863460 4.390509 -1.197694 45 1 0 5.150344 -1.172011 2.196950 46 1 0 3.058050 0.092382 -1.333303 47 1 0 7.277092 -0.438658 1.211676 48 1 0 5.203454 0.821626 -2.340395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446695 0.000000 3 F 8.750554 4.676596 0.000000 4 O 4.602656 4.266602 6.291731 0.000000 5 N 5.071702 3.494982 6.085258 2.958623 0.000000 6 N 2.560236 5.325809 8.703998 3.095338 4.804587 7 N 5.961669 4.632917 6.401396 2.827424 1.353280 8 N 7.155679 4.695701 5.976055 4.775029 2.188405 9 N 9.349480 12.806888 15.743326 9.480745 11.042506 10 C 3.851518 2.893035 5.669234 1.405986 2.467428 11 C 2.835342 3.114924 6.370766 2.391699 3.829716 12 C 3.661848 2.936388 6.370511 2.406421 1.449229 13 C 5.012728 2.370349 4.133316 2.419268 2.855181 14 C 3.921941 4.130785 6.401505 2.819279 5.019023 15 C 1.745798 4.153511 7.836430 3.015937 4.309139 16 C 5.232019 1.352905 3.587928 3.733902 3.364051 17 C 6.248244 3.613997 3.610243 2.745408 3.619503 18 C 2.534929 6.244646 9.960147 4.363559 5.648356 19 C 6.539253 2.333515 2.343459 4.864052 4.391667 20 C 7.395924 4.108375 2.353634 4.133144 4.592296 21 C 5.938538 3.559378 5.814073 4.190486 1.340958 22 C 1.716104 6.003506 10.142791 5.112762 5.861615 23 C 7.494046 3.588090 1.340451 4.989246 4.891873 24 C 3.982461 7.618117 11.112576 5.147315 6.596194 25 C 7.097014 5.173963 6.301235 4.035595 2.088803 26 C 4.707763 8.720759 12.419823 6.529078 7.777806 27 C 4.968321 8.014575 11.034723 4.831126 6.596676 28 C 6.081623 9.987688 13.517788 7.443195 8.781530 29 C 6.286882 9.374890 12.251163 6.001840 7.750625 30 C 6.760761 10.282404 13.442383 7.217974 8.770402 31 C 8.192098 11.674826 14.702787 8.445785 10.007699 32 H 2.776649 2.370453 6.075157 3.303774 4.076694 33 H 3.337902 3.902280 7.420181 2.565767 2.075213 34 H 3.338707 2.313488 6.390831 3.351787 2.059529 35 H 4.386691 4.978487 6.951275 2.528427 5.199197 36 H 4.789376 3.945006 5.471984 3.109161 5.151972 37 H 3.829603 4.646901 7.094315 3.846516 5.928549 38 H 5.213257 4.582875 6.354696 0.972400 2.490740 39 H 6.454325 4.491387 4.493804 2.326746 3.856729 40 H 6.945966 2.570733 2.607769 5.835693 5.079391 41 H 8.348586 5.191265 2.597027 4.752314 5.400469 42 H 5.815978 3.132154 5.825073 4.845552 2.128366 43 H 2.453221 6.811761 11.101084 6.152343 6.676729 44 H 8.044301 6.176508 6.755978 4.636994 3.129602 45 H 4.442049 8.712720 12.664827 7.040969 8.071847 46 H 4.895414 7.379566 10.105406 3.875941 5.879255 47 H 6.783432 10.855049 14.514990 8.490548 9.718349 48 H 7.107691 9.837704 12.361179 6.141180 8.011447 6 7 8 9 10 6 N 0.000000 7 N 5.127516 0.000000 8 N 6.974602 2.255207 0.000000 9 N 7.611387 10.683689 12.751747 0.000000 10 C 3.200750 2.981474 4.423484 10.326563 0.000000 11 C 2.490471 4.472256 5.863564 10.043051 1.558557 12 C 3.542982 2.429481 3.603140 10.337818 1.548945 13 C 4.650412 3.361996 4.201677 11.774000 1.536019 14 C 3.033249 5.406531 6.925673 10.123516 2.553372 15 C 1.296797 4.929689 6.484668 8.868315 2.546306 16 C 5.508264 4.199783 4.379279 12.879352 2.574753 17 C 5.473655 3.651656 4.517622 12.162332 2.547829 18 C 1.379048 6.023124 7.795258 6.865111 4.408488 19 C 6.841124 5.095187 4.850945 14.178281 3.864487 20 C 6.813198 4.640988 4.975545 13.519016 3.842108 21 C 6.042162 2.199896 1.322903 12.284096 3.533327 22 C 2.313750 6.499817 7.978154 7.767715 4.790061 23 C 7.379494 5.254602 5.111297 14.444940 4.328791 24 C 2.457353 6.731579 8.659817 5.389627 5.511440 25 C 6.437520 1.321988 1.355175 11.788191 4.084860 26 C 3.735581 7.966116 9.809920 4.831766 6.814784 27 C 2.838823 6.452291 8.555159 4.833233 5.539414 28 C 4.872909 8.810356 10.734243 3.509116 7.906585 29 C 4.221546 7.463663 9.596522 3.510561 6.832803 30 C 5.068342 8.587472 10.638020 2.595271 7.915590 31 C 6.469703 9.717133 11.783379 1.159827 9.236679 32 H 3.327569 4.962346 5.977437 10.938610 2.141268 33 H 2.953654 2.718878 4.199695 9.349449 2.163697 34 H 3.978910 3.304609 3.917326 10.979175 2.197513 35 H 2.804700 5.331903 7.108620 9.339608 2.827951 36 H 4.066918 5.511179 6.830744 11.085364 2.770619 37 H 3.275100 6.411635 7.883347 10.192918 3.500308 38 H 3.765291 1.996139 4.086624 9.639122 1.934736 39 H 5.243145 3.552143 4.839597 11.457847 2.711172 40 H 7.577120 5.915379 5.373685 15.021303 4.726319 41 H 7.552839 5.227847 5.581960 13.926100 4.710898 42 H 6.366269 3.227668 2.152016 12.879561 3.923516 43 H 3.356132 7.347494 8.724735 7.732906 5.806316 44 H 7.160554 2.101074 2.149842 11.988156 4.924121 45 H 4.091028 8.424308 10.120986 5.633838 7.123544 46 H 2.468045 5.638043 7.807822 5.651741 4.735012 47 H 5.836205 9.791474 11.655649 3.490587 8.895321 48 H 4.853913 7.547477 9.735244 3.492850 7.144992 11 12 13 14 15 11 C 0.000000 12 C 2.550008 0.000000 13 C 2.526253 2.528753 0.000000 14 C 1.532115 3.909995 3.078107 0.000000 15 C 1.507329 2.897086 3.869497 2.494697 0.000000 16 C 3.169938 3.087175 1.393689 3.847552 4.491769 17 C 3.562873 3.641463 1.394819 3.623500 4.909776 18 C 3.672237 4.402796 5.887663 4.292489 2.217508 19 C 4.449363 4.387759 2.448824 4.869600 5.830853 20 C 4.740707 4.801015 2.438337 4.686312 6.165445 21 C 4.828552 2.528758 3.455019 6.032535 5.410094 22 C 3.915560 4.544756 6.179274 4.770782 2.436449 23 C 5.074583 5.075565 2.792874 5.197090 6.527619 24 C 4.939419 5.512007 7.017441 5.350461 3.585203 25 C 5.612330 3.474293 4.081731 6.530761 6.170848 26 C 6.159582 6.691808 8.323216 6.587679 4.722706 27 C 5.221379 5.696048 7.002986 5.436124 4.123590 28 C 7.352494 7.803665 9.419794 7.671997 5.972099 29 C 6.582604 6.965259 8.270775 6.703735 5.508382 30 C 7.535454 7.923791 9.398123 7.723661 6.301570 31 C 8.916111 9.246857 10.699526 9.037511 7.718826 32 H 1.093566 2.823432 2.632585 2.150534 2.110572 33 H 2.842562 1.091703 3.462093 4.180644 2.622268 34 H 2.744916 1.089058 2.864837 4.224337 3.064529 35 H 2.166401 4.186608 3.544974 1.090471 2.752861 36 H 2.171144 4.246144 2.707705 1.092585 3.447078 37 H 2.163945 4.705923 4.019981 1.092507 2.726524 38 H 3.223695 2.422516 2.716325 3.776989 3.753569 39 H 3.747133 3.882946 2.129605 3.621603 4.933993 40 H 5.163904 5.067194 3.424239 5.653236 6.474372 41 H 5.620692 5.709970 3.422457 5.386059 7.020791 42 H 4.985382 2.864713 3.750239 6.271207 5.563186 43 H 4.950676 5.415575 7.178691 5.814342 3.496194 44 H 6.468054 4.457378 4.879949 7.254387 7.021517 45 H 6.339439 6.911502 8.605127 6.862582 4.847027 46 H 4.575714 5.048176 6.140498 4.718327 3.721266 47 H 8.288935 8.730255 10.411796 8.629113 6.866643 48 H 7.048936 7.364359 8.505943 7.056898 6.141203 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627970 6.794395 0.000000 19 C 1.383786 2.782825 7.989665 0.000000 20 C 2.755757 1.390590 8.133058 2.424285 0.000000 21 C 3.503134 4.152980 6.830235 4.224684 4.786014 22 C 6.652388 7.277874 1.367467 8.007329 8.547405 23 C 2.365087 2.384347 8.633154 1.386048 1.385025 24 C 7.896805 7.766726 1.475716 9.250558 9.139632 25 C 4.675793 4.180446 7.306997 5.288304 4.842643 26 C 9.120823 9.131348 2.510308 10.486282 10.498654 27 C 8.067677 7.524263 2.483249 9.374602 8.902694 28 C 10.308941 10.119099 3.780645 11.667223 11.499409 29 C 9.385743 8.689207 3.762904 10.674532 10.056102 30 C 10.429304 9.923381 4.269875 11.754478 11.300958 31 C 11.776661 11.142508 5.705295 13.086866 12.509684 32 H 2.753428 3.844339 4.310441 3.981217 4.814167 33 H 4.137567 4.473230 3.610005 5.461309 5.725480 34 H 2.924512 4.163901 4.685085 4.205066 5.162241 35 H 4.573138 3.832834 4.106375 5.595503 4.991236 36 H 3.389121 2.998918 5.355533 4.175090 3.850440 37 H 4.567120 4.625718 4.322648 5.534430 5.580579 38 H 3.998054 2.878853 4.908493 5.047159 4.192694 39 H 3.350037 1.083006 6.583924 3.865787 2.146102 40 H 2.151686 3.865191 8.644961 1.082420 3.409506 41 H 3.838781 2.163384 8.899946 3.399324 1.083099 42 H 3.403194 4.637564 7.079770 4.051935 5.151305 43 H 7.569220 8.314964 2.211929 8.913814 9.571537 44 H 5.560433 4.719830 8.034838 6.055940 5.273231 45 H 9.259958 9.533225 2.740587 10.625857 10.873238 46 H 7.289237 6.552379 2.671270 8.554092 7.922541 47 H 11.249168 11.154628 4.655519 12.615065 12.532643 48 H 9.710410 8.759419 4.630188 10.945419 10.094108 21 22 23 24 25 21 C 0.000000 22 C 6.879736 0.000000 23 C 4.794224 8.841034 0.000000 24 C 7.831718 2.538567 9.780705 0.000000 25 C 2.090241 7.712170 5.337700 8.008315 0.000000 26 C 8.956403 3.033332 11.088184 1.400292 9.210110 27 C 7.899097 3.763332 9.717084 1.400087 7.713731 28 C 9.984940 4.413440 12.185822 2.421514 10.026756 29 C 9.045073 4.946588 10.946911 2.421522 8.666591 30 C 10.026057 5.209400 12.123479 2.794358 9.781416 31 C 11.257048 6.620914 13.394933 4.229801 10.860576 32 H 4.832040 4.222210 4.842546 5.693605 5.970141 33 H 3.240705 3.837320 6.111859 4.603702 3.883704 34 H 2.645464 4.506845 5.150948 5.941814 4.135718 35 H 6.340940 4.877894 5.741581 4.913141 6.511704 36 H 6.021075 5.792353 4.342323 6.410438 6.494735 37 H 6.910482 4.659013 5.957930 5.393325 7.551693 38 H 3.707465 5.653463 5.091719 5.580987 3.188959 39 H 4.605795 7.257930 3.369882 7.385676 4.197469 40 H 4.711243 8.512584 2.161110 9.970314 6.014929 41 H 5.593885 9.417500 2.143793 9.809656 5.321433 42 H 1.080347 6.925100 4.875297 8.200802 3.149627 43 H 7.618110 1.079845 9.810928 2.943212 8.516100 44 H 3.134324 8.550961 5.900641 8.600382 1.080344 45 H 9.173278 2.746527 11.342645 2.161852 9.651762 46 H 7.210055 4.023721 8.801606 2.145956 6.906171 47 H 10.885219 5.077517 13.182012 3.404453 10.989090 48 H 9.312401 5.884855 11.087673 3.404658 8.695677 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805038 6.145938 8.074112 7.524365 8.389760 33 H 5.744797 4.810712 6.817117 6.048021 6.948054 34 H 7.008087 6.345523 8.214074 7.654726 8.499862 35 H 6.207985 4.753276 7.158050 5.933573 7.041436 36 H 7.668562 6.415700 8.736008 7.653730 8.731077 37 H 6.494361 5.650614 7.607776 6.897235 7.785071 38 H 6.940093 5.166837 7.779503 6.241397 7.477359 39 H 8.778627 6.965432 9.658686 8.037777 9.330829 40 H 11.148117 10.201862 12.377771 11.529012 12.553626 41 H 11.191359 9.445581 12.119488 10.520480 11.815851 42 H 9.257290 8.434522 10.368340 9.638423 10.542391 43 H 2.931370 4.299541 4.260166 5.300604 5.284868 44 H 9.805651 8.155458 10.514890 8.988988 10.142728 45 H 1.084376 3.401791 2.132088 3.872259 3.385353 46 H 3.391724 1.083530 3.871745 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261807 3.316118 0.000000 34 H 9.863820 2.595875 1.778730 0.000000 35 H 8.290706 3.058536 4.274451 4.726642 0.000000 36 H 10.018344 2.494292 4.741466 4.533663 1.776111 37 H 9.103956 2.475914 4.896144 4.856742 1.774527 38 H 8.643491 4.034869 2.566632 3.477954 3.475487 39 H 10.481068 4.297701 4.508456 4.620033 3.511458 40 H 13.912686 4.513624 6.141319 4.679870 6.473313 41 H 12.961101 5.788901 6.573278 6.162804 5.545010 42 H 11.821820 4.754455 3.634875 2.541875 6.739223 43 H 6.625167 5.158063 4.668433 5.281220 5.936034 44 H 11.126485 6.907395 4.773583 5.187333 7.119390 45 H 4.584071 6.830926 6.002504 7.062477 6.641809 46 H 4.598856 5.583483 4.264765 5.810355 3.948729 47 H 2.674809 8.949353 7.732939 9.072892 8.159096 48 H 2.675666 8.055534 6.498060 8.157946 6.177776 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975377 4.812363 0.000000 39 H 3.135388 4.678245 2.401708 0.000000 40 H 4.986854 6.192061 6.023757 4.948128 0.000000 41 H 4.510877 6.278326 4.741087 2.495395 4.297308 42 H 6.247443 7.042218 4.523965 5.261144 4.306491 43 H 6.831431 5.626122 6.641791 8.315982 9.351592 44 H 7.182067 8.308150 3.713290 4.573563 6.813189 45 H 7.950649 6.658791 7.493790 9.290993 11.200010 46 H 5.620745 5.092401 4.207754 5.937768 9.433583 47 H 9.705344 8.495231 8.826171 10.719883 13.288449 48 H 7.922222 7.343379 6.295812 8.002686 11.857131 41 42 43 44 45 41 H 0.000000 42 H 6.049541 0.000000 43 H 10.460688 7.595480 0.000000 44 H 5.553231 4.165320 9.357833 0.000000 45 H 11.635333 9.352068 2.297340 10.328905 0.000000 46 H 8.421683 7.814549 4.764738 7.318235 4.294074 47 H 13.172888 11.222113 4.718025 11.487241 2.455938 48 H 10.455785 9.999522 6.316564 8.894819 4.956300 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479676 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833384 0.0627951 0.0597287 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6009770990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5588381616 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000001 0.000002 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2293 1831. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3611 233. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000458 -0.000002900 -0.000001820 2 9 0.000000273 -0.000001896 -0.000000473 3 9 -0.000000213 0.000001549 0.000000161 4 8 -0.000000056 0.000001509 0.000000554 5 7 0.000000030 -0.000000858 0.000002177 6 7 0.000000022 -0.000000192 -0.000001363 7 7 -0.000000114 0.000000362 0.000003310 8 7 0.000000156 -0.000000586 0.000004686 9 7 -0.000000257 0.000001676 -0.000000140 10 6 -0.000000066 0.000000229 0.000000131 11 6 0.000000059 -0.000000434 -0.000001577 12 6 0.000000224 -0.000001055 0.000001203 13 6 -0.000000111 0.000000566 0.000000163 14 6 -0.000000158 0.000000917 -0.000002545 15 6 0.000000140 -0.000000941 -0.000001468 16 6 0.000000073 -0.000000433 -0.000000001 17 6 -0.000000306 0.000001850 0.000000257 18 6 0.000000138 -0.000001193 -0.000001307 19 6 0.000000022 -0.000000190 -0.000000155 20 6 -0.000000295 0.000002287 0.000000393 21 6 0.000000264 -0.000001346 0.000003547 22 6 0.000000356 -0.000002701 -0.000001678 23 6 -0.000000192 0.000001215 0.000000139 24 6 0.000000125 -0.000000625 -0.000001117 25 6 0.000000148 0.000000291 0.000004384 26 6 0.000000184 -0.000001329 -0.000001458 27 6 -0.000000123 0.000000717 -0.000000560 28 6 0.000000062 -0.000000770 -0.000001227 29 6 -0.000000164 0.000001359 -0.000000309 30 6 -0.000000051 0.000000581 -0.000000628 31 6 -0.000000197 0.000001213 -0.000000400 32 1 0.000000114 -0.000001150 -0.000001790 33 1 0.000000205 -0.000001210 0.000001343 34 1 0.000000273 -0.000002180 0.000000841 35 1 -0.000000277 0.000001783 -0.000002222 36 1 -0.000000217 0.000001420 -0.000002538 37 1 -0.000000115 0.000000593 -0.000003642 38 1 -0.000000242 0.000001469 0.000001531 39 1 -0.000000438 0.000002698 0.000000554 40 1 0.000000147 -0.000001012 -0.000000320 41 1 -0.000000481 0.000003363 0.000000602 42 1 0.000000355 -0.000002381 0.000002948 43 1 0.000000484 -0.000003557 -0.000001841 44 1 -0.000000163 0.000001335 0.000005259 45 1 0.000000318 -0.000002423 -0.000001968 46 1 -0.000000229 0.000001340 -0.000000309 47 1 0.000000184 -0.000001371 -0.000001499 48 1 -0.000000348 0.000002410 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005259 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000066 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -6.37D-12 DEPred=-3.55D-11 R= 1.79D-01 Trust test= 1.79D-01 RLast= 2.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00300 0.00357 0.00472 0.00539 0.00678 Eigenvalues --- 0.00956 0.01232 0.01408 0.01517 0.01764 Eigenvalues --- 0.01852 0.01950 0.02052 0.02099 0.02120 Eigenvalues --- 0.02155 0.02163 0.02193 0.02202 0.02204 Eigenvalues --- 0.02216 0.02222 0.02225 0.02251 0.02265 Eigenvalues --- 0.02275 0.02285 0.02324 0.02438 0.02506 Eigenvalues --- 0.02527 0.02875 0.02904 0.03929 0.04661 Eigenvalues --- 0.05039 0.05406 0.05552 0.05626 0.05688 Eigenvalues --- 0.05783 0.06144 0.06372 0.06568 0.07394 Eigenvalues --- 0.08453 0.08684 0.09361 0.12430 0.14354 Eigenvalues --- 0.14776 0.15312 0.15476 0.15860 0.15996 Eigenvalues --- 0.16000 0.16005 0.16006 0.16009 0.16025 Eigenvalues --- 0.16044 0.16112 0.16231 0.16363 0.17034 Eigenvalues --- 0.17732 0.19879 0.21981 0.22089 0.22772 Eigenvalues --- 0.23030 0.23291 0.23770 0.24063 0.24286 Eigenvalues --- 0.24602 0.24754 0.24964 0.25000 0.25282 Eigenvalues --- 0.25742 0.25978 0.26595 0.27798 0.28613 Eigenvalues --- 0.28978 0.29698 0.30921 0.31945 0.32703 Eigenvalues --- 0.32883 0.33812 0.34514 0.34534 0.34600 Eigenvalues --- 0.34680 0.34844 0.35043 0.35398 0.35479 Eigenvalues --- 0.35488 0.35532 0.35602 0.35655 0.35725 Eigenvalues --- 0.35826 0.36004 0.36070 0.36245 0.36698 Eigenvalues --- 0.40132 0.41764 0.42207 0.42587 0.43327 Eigenvalues --- 0.43582 0.44482 0.44891 0.46056 0.46493 Eigenvalues --- 0.46724 0.47244 0.47557 0.47872 0.48055 Eigenvalues --- 0.48209 0.49111 0.49925 0.50791 0.52375 Eigenvalues --- 0.52656 0.53590 0.55109 0.56350 0.61274 Eigenvalues --- 0.64468 0.66489 1.27955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.19686251D-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= 3.00297105D-03 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 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 -0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 -0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 0.00000 0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87570 -0.00000 0.00000 -0.00000 -0.00000 1.87569 A3 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 -0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 -0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 -0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 -0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A15 1.94445 0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 -0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85630 0.00000 0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 -0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87472 -0.00000 0.00000 -0.00000 -0.00000 1.87472 A21 1.93250 -0.00000 0.00000 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2.11133 A59 2.25062 -0.00000 0.00000 0.00000 0.00000 2.25062 A60 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 A61 2.08445 -0.00000 0.00000 -0.00000 -0.00000 2.08445 A62 2.13027 0.00000 0.00000 -0.00000 -0.00000 2.13027 A63 2.12162 -0.00000 0.00000 0.00000 0.00000 2.12162 A64 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A65 2.07764 0.00000 0.00000 -0.00000 -0.00000 2.07764 A66 2.00330 0.00000 0.00000 -0.00000 -0.00000 2.00330 A67 2.12355 0.00000 0.00000 0.00000 0.00000 2.12356 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10724 -0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10143 -0.00000 0.00000 0.00000 0.00000 2.10143 A71 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A72 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A73 2.07690 0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.09931 0.00000 0.00000 -0.00000 -0.00000 2.09931 A75 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A76 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A77 2.09460 -0.00000 0.00000 0.00000 0.00000 2.09460 A78 2.08907 -0.00000 0.00000 0.00000 0.00000 2.08907 A79 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10003 A80 2.09408 0.00000 0.00000 -0.00000 -0.00000 2.09408 A81 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A82 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A83 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D3 -0.00551 -0.00000 0.00000 0.00000 0.00000 -0.00551 D4 3.12241 -0.00000 0.00000 0.00000 0.00000 3.12241 D5 -2.83877 0.00000 0.00000 -0.00002 -0.00002 -2.83879 D6 -0.75325 -0.00000 0.00000 -0.00002 -0.00002 -0.75326 D7 1.36096 -0.00000 0.00000 -0.00002 -0.00002 1.36094 D8 3.03681 0.00000 0.00000 0.00002 0.00002 3.03684 D9 0.01048 0.00000 0.00000 -0.00000 -0.00000 0.01047 D10 -1.02960 0.00000 0.00000 0.00002 0.00002 -1.02958 D11 1.05561 0.00000 0.00000 0.00002 0.00002 1.05563 D12 3.11981 0.00000 0.00000 0.00002 0.00002 3.11983 D13 1.97007 0.00000 0.00000 0.00005 0.00005 1.97012 D14 -2.22790 0.00000 0.00000 0.00005 0.00005 -2.22785 D15 -0.16370 0.00000 0.00000 0.00005 0.00005 -0.16365 D16 -0.01670 -0.00000 0.00000 0.00000 0.00000 -0.01670 D17 3.13073 0.00000 0.00000 -0.00000 -0.00000 3.13072 D18 -3.02821 -0.00000 0.00000 -0.00002 -0.00002 -3.02823 D19 0.11922 -0.00000 0.00000 -0.00003 -0.00003 0.11919 D20 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D21 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D22 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D23 -3.12652 0.00000 0.00000 0.00000 0.00000 -3.12652 D24 -0.00118 0.00000 0.00000 -0.00000 -0.00000 -0.00118 D25 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D26 0.01477 0.00000 0.00000 -0.00000 -0.00000 0.01477 D27 -3.13296 -0.00000 0.00000 0.00000 0.00000 -3.13295 D28 -0.00840 -0.00000 0.00000 0.00000 0.00000 -0.00840 D29 3.13876 -0.00000 0.00000 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-3.06603 0.00000 0.00000 0.00002 0.00002 -3.06601 D49 0.07037 0.00000 0.00000 0.00002 0.00002 0.07039 D50 1.15479 0.00000 0.00000 0.00002 0.00002 1.15480 D51 -1.99200 0.00000 0.00000 0.00002 0.00002 -1.99198 D52 -0.96381 0.00000 0.00000 0.00002 0.00002 -0.96379 D53 2.17259 0.00000 0.00000 0.00002 0.00002 2.17261 D54 1.11837 -0.00000 0.00000 -0.00000 -0.00000 1.11837 D55 -0.98362 -0.00000 0.00000 -0.00000 -0.00000 -0.98362 D56 -3.07213 -0.00000 0.00000 -0.00000 -0.00000 -3.07213 D57 -1.07085 0.00000 0.00000 -0.00000 -0.00000 -1.07085 D58 3.11035 0.00000 0.00000 -0.00000 -0.00000 3.11035 D59 1.02184 0.00000 0.00000 -0.00000 -0.00000 1.02184 D60 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D61 1.05766 0.00000 0.00000 -0.00000 -0.00000 1.05766 D62 -1.03085 0.00000 0.00000 -0.00000 -0.00000 -1.03085 D63 1.93032 -0.00000 0.00000 0.00001 0.00001 1.93033 D64 -1.21999 0.00000 0.00000 0.00001 0.00001 -1.21997 D65 -2.17246 -0.00000 0.00000 0.00001 0.00001 -2.17244 D66 0.96042 0.00000 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0.02489 D103 0.00963 0.00000 0.00000 0.00000 0.00000 0.00963 D104 -3.11839 -0.00000 0.00000 -0.00000 -0.00000 -3.11839 D105 3.13232 -0.00000 0.00000 0.00000 0.00000 3.13232 D106 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D107 -0.00762 0.00000 0.00000 0.00000 0.00000 -0.00762 D108 3.13607 -0.00000 0.00000 0.00000 0.00000 3.13607 D109 -0.00514 -0.00000 0.00000 -0.00000 -0.00000 -0.00514 D110 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D111 3.12308 0.00000 0.00000 0.00000 0.00000 3.12309 D112 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D113 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D117 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 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 0.000035 0.000004 NO Predicted change in Energy=-5.236750D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758882 -1.708877 2.595364 2 9 0 -3.549899 -0.981854 1.771367 3 9 0 -6.992979 -0.952900 -1.393268 4 8 0 -0.814899 0.231196 -1.270371 5 7 0 -2.111728 2.017693 0.699429 6 7 0 1.553706 -1.055947 0.250850 7 7 0 -1.844004 2.724639 -0.423030 8 7 0 -3.651455 3.571111 0.627000 9 7 0 8.626132 1.001723 -1.667480 10 6 0 -1.512632 -0.224616 -0.138029 11 6 0 -0.879756 -1.584677 0.284822 12 6 0 -1.359977 0.815569 0.999486 13 6 0 -2.998400 -0.432620 -0.467549 14 6 0 -0.817421 -2.562690 -0.892878 15 6 0 0.487348 -1.413738 0.896255 16 6 0 -3.943223 -0.796307 0.490266 17 6 0 -3.470655 -0.255259 -1.767949 18 6 0 2.655983 -0.987364 1.076716 19 6 0 -5.286859 -0.977076 0.213085 20 6 0 -4.810290 -0.426566 -2.099268 21 6 0 -3.195478 2.528532 1.301673 22 6 0 2.413456 -1.305270 2.384417 23 6 0 -5.696583 -0.784507 -1.096942 24 6 0 3.950456 -0.574592 0.500785 25 6 0 -2.794219 3.643733 -0.420078 26 6 0 5.148903 -0.723968 1.209467 27 6 0 3.985166 -0.018182 -0.783522 28 6 0 6.353259 -0.318262 0.657510 29 6 0 5.184385 0.388999 -1.346558 30 6 0 6.374172 0.241657 -0.625170 31 6 0 7.619622 0.661816 -1.202077 32 1 0 -1.533293 -2.001978 1.055949 33 1 0 -0.304792 1.077919 1.097328 34 1 0 -1.724109 0.427692 1.949753 35 1 0 -0.155895 -2.177023 -1.669262 36 1 0 -1.812399 -2.713208 -1.318444 37 1 0 -0.436366 -3.529172 -0.554821 38 1 0 -1.006744 1.179329 -1.369376 39 1 0 -2.756418 0.018029 -2.534813 40 1 0 -5.984389 -1.255941 0.992391 41 1 0 -5.164704 -0.286485 -3.113109 42 1 0 -3.603684 2.118398 2.213982 43 1 0 3.097931 -1.312030 3.219589 44 1 0 -2.863459 4.390514 -1.197681 45 1 0 5.150327 -1.171941 2.196984 46 1 0 3.058053 0.092312 -1.333331 47 1 0 7.277071 -0.438568 1.211721 48 1 0 5.203455 0.821576 -2.340412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446699 0.000000 3 F 8.750545 4.676596 0.000000 4 O 4.602671 4.266602 6.291729 0.000000 5 N 5.071715 3.494950 6.085262 2.958624 0.000000 6 N 2.560236 5.325810 8.703997 3.095342 4.804570 7 N 5.961694 4.632878 6.401375 2.827421 1.353279 8 N 7.155684 4.695677 5.976114 4.775050 2.188404 9 N 9.349481 12.806873 15.743327 9.480742 11.042467 10 C 3.851526 2.893036 5.669234 1.405986 2.467428 11 C 2.835342 3.114944 6.370763 2.391699 3.829715 12 C 3.661860 2.936374 6.370515 2.406420 1.449229 13 C 5.012728 2.370349 4.133316 2.419267 2.855181 14 C 3.921934 4.130821 6.401509 2.819274 5.019023 15 C 1.745798 4.153518 7.836426 3.015945 4.309136 16 C 5.232019 1.352905 3.587928 3.733901 3.364034 17 C 6.248239 3.613997 3.610243 2.745407 3.619523 18 C 2.534929 6.244642 9.960144 4.363568 5.648343 19 C 6.539249 2.333515 2.343459 4.864051 4.391655 20 C 7.395916 4.108375 2.353634 4.133143 4.592314 21 C 5.938538 3.559359 5.814129 4.190504 1.340958 22 C 1.716104 6.003502 10.142785 5.112776 5.861617 23 C 7.494038 3.588090 1.340451 4.989245 4.891877 24 C 3.982462 7.618108 11.112575 5.147319 6.596171 25 C 7.097031 5.173929 6.301247 4.035607 2.088803 26 C 4.707763 8.720745 12.419820 6.529078 7.777763 27 C 4.968323 8.014570 11.034725 4.831132 6.596669 28 C 6.081623 9.987672 13.517786 7.443193 8.781484 29 C 6.286884 9.374883 12.251166 6.001842 7.750611 30 C 6.760762 10.282391 13.442383 7.217973 8.770369 31 C 8.192099 11.674812 14.702787 8.445782 10.007662 32 H 2.776648 2.370480 6.075146 3.303774 4.076696 33 H 3.337926 3.902270 7.420184 2.565765 2.075214 34 H 3.338710 2.313472 6.390838 3.351786 2.059529 35 H 4.386686 4.978516 6.951285 2.528422 5.199195 36 H 4.789370 3.945051 5.471991 3.109152 5.151974 37 H 3.829590 4.646942 7.094317 3.846513 5.928549 38 H 5.213284 4.582862 6.354681 0.972401 2.490743 39 H 6.454320 4.491388 4.493804 2.326746 3.856761 40 H 6.945962 2.570733 2.607769 5.835692 5.079371 41 H 8.348577 5.191265 2.597027 4.752313 5.400495 42 H 5.815966 3.132150 5.825156 4.845573 2.128367 43 H 2.453221 6.811755 11.101076 6.152359 6.676736 44 H 8.044322 6.176471 6.755980 4.637005 3.129602 45 H 4.442048 8.712705 12.664824 7.040970 8.071795 46 H 4.895417 7.379568 10.105409 3.875953 5.879272 47 H 6.783431 10.855029 14.514986 8.490545 9.718293 48 H 7.107694 9.837698 12.361183 6.141183 8.011444 6 7 8 9 10 6 N 0.000000 7 N 5.127513 0.000000 8 N 6.974587 2.255207 0.000000 9 N 7.611387 10.683672 12.751687 0.000000 10 C 3.200745 2.981466 4.423502 10.326552 0.000000 11 C 2.490471 4.472251 5.863578 10.043050 1.558557 12 C 3.542962 2.429482 3.603141 10.337782 1.548945 13 C 4.650410 3.361978 4.201711 11.773994 1.536019 14 C 3.033255 5.406523 6.925698 10.123524 2.553372 15 C 1.296797 4.929694 6.484667 8.868314 2.546306 16 C 5.508263 4.199750 4.379289 12.879342 2.574754 17 C 5.473651 3.651656 4.517696 12.162333 2.547828 18 C 1.379047 6.023130 7.795237 6.865111 4.408486 19 C 6.841124 5.095154 4.850967 14.178275 3.864487 20 C 6.813195 4.640983 4.975627 13.519019 3.842107 21 C 6.042141 2.199896 1.322903 12.284033 3.533346 22 C 2.313750 6.499838 7.978142 7.767717 4.790064 23 C 7.379492 5.254582 5.111353 14.444940 4.328791 24 C 2.457352 6.731577 8.659783 5.389628 5.511434 25 C 6.437515 1.321987 1.355175 11.788157 4.084867 26 C 3.735585 7.966096 9.809856 4.831765 6.814774 27 C 2.838817 6.452305 8.555149 4.833234 5.539410 28 C 4.872911 8.810332 10.734173 3.509115 7.906574 29 C 4.221542 7.463670 9.596501 3.510562 6.832797 30 C 5.068342 8.587461 10.637969 2.595271 7.915580 31 C 6.469702 9.717117 11.783322 1.159827 9.236668 32 H 3.327570 4.962341 5.977452 10.938610 2.141268 33 H 2.953629 2.718888 4.199686 9.349405 2.163696 34 H 3.978885 3.304609 3.917323 10.979133 2.197512 35 H 2.804707 5.331895 7.108643 9.339616 2.827951 36 H 4.066923 5.511166 6.830779 11.085372 2.770619 37 H 3.275108 6.411628 7.883370 10.192934 3.500308 38 H 3.765302 1.996136 4.086641 9.639124 1.934735 39 H 5.243139 3.552163 4.839684 11.457851 2.711171 40 H 7.577121 5.915339 5.373688 15.021294 4.726319 41 H 7.552835 5.227852 5.582059 13.926108 4.710897 42 H 6.366241 3.227668 2.152016 12.879484 3.923540 43 H 3.356131 7.347523 8.724723 7.732910 5.806321 44 H 7.160554 2.101074 2.149841 11.988132 4.924126 45 H 4.091036 8.424279 10.120907 5.633837 7.123534 46 H 2.468034 5.638081 7.807844 5.651742 4.735014 47 H 5.836210 9.791441 11.655561 3.490587 8.895307 48 H 4.853906 7.547495 9.735241 3.492850 7.144987 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909994 3.078113 0.000000 15 C 1.507330 2.897081 3.869495 2.494697 0.000000 16 C 3.169947 3.087169 1.393689 3.847575 4.491771 17 C 3.562861 3.641474 1.394819 3.623484 4.909770 18 C 3.672238 4.402780 5.887661 4.292492 2.217508 19 C 4.449368 4.387756 2.448824 4.869620 5.830854 20 C 4.740696 4.801025 2.438337 4.686299 6.165438 21 C 4.828565 2.528759 3.455055 6.032558 5.410089 22 C 3.915560 4.544754 6.179273 4.770779 2.436449 23 C 5.074580 5.075569 2.792874 5.197095 6.527615 24 C 4.939419 5.511983 7.017438 5.350466 3.585203 25 C 5.612336 3.474295 4.081739 6.530771 6.170853 26 C 6.159587 6.691770 8.323209 6.587699 4.722709 27 C 5.221373 5.696035 7.002985 5.436113 4.123586 28 C 7.352497 7.803624 9.419787 7.672016 5.972101 29 C 6.582599 6.965240 8.270773 6.703728 5.508378 30 C 7.535454 7.923759 9.398118 7.723669 6.301569 31 C 8.916110 9.246822 10.699520 9.037519 7.718825 32 H 1.093567 2.823437 2.632579 2.150535 2.110572 33 H 2.842563 1.091703 3.462094 4.180640 2.622265 34 H 2.744914 1.089058 2.864839 4.224337 3.064517 35 H 2.166401 4.186603 3.544982 1.090471 2.752861 36 H 2.171145 4.246146 2.707712 1.092585 3.447078 37 H 2.163945 4.705922 4.019984 1.092507 2.726523 38 H 3.223697 2.422520 2.716315 3.776983 3.753584 39 H 3.747114 3.882961 2.129605 3.621570 4.933984 40 H 5.163913 5.067188 3.424239 5.653264 6.474374 41 H 5.620677 5.709983 3.422457 5.386037 7.020782 42 H 4.985399 2.864713 3.750289 6.271238 5.563176 43 H 4.950675 5.415578 7.178691 5.814338 3.496194 44 H 6.468060 4.457380 4.879951 7.254394 7.021526 45 H 6.339449 6.911458 8.605120 6.862613 4.847034 46 H 4.575702 5.048181 6.140502 4.718298 3.721259 47 H 8.288941 8.730207 10.411787 8.629139 6.866646 48 H 7.048927 7.364347 8.505943 7.056881 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627967 6.794394 0.000000 19 C 1.383786 2.782825 7.989662 0.000000 20 C 2.755758 1.390590 8.133056 2.424285 0.000000 21 C 3.503150 4.153046 6.830207 4.224711 4.786087 22 C 6.652385 7.277872 1.367467 8.007324 8.547401 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896799 7.766725 1.475716 9.250554 9.139631 25 C 4.675777 4.180486 7.306994 5.288291 4.842681 26 C 9.120813 9.131345 2.510308 10.486275 10.498652 27 C 8.067674 7.524265 2.483249 9.374601 8.902697 28 C 10.308931 10.119096 3.780646 11.667215 11.499408 29 C 9.385739 8.689209 3.762904 10.674530 10.056105 30 C 10.429296 9.923381 4.269876 11.754473 11.300960 31 C 11.776652 11.142508 5.705296 13.086860 12.509686 32 H 2.753435 3.844320 4.310441 3.981218 4.814149 33 H 4.137563 4.473238 3.609988 5.461307 5.725488 34 H 2.924508 4.163910 4.685059 4.205065 5.162252 35 H 4.573160 3.832825 4.106378 5.595524 4.991232 36 H 3.389152 2.998896 5.355536 4.175118 3.850424 37 H 4.567143 4.625699 4.322652 5.534451 5.580563 38 H 3.998039 2.878847 4.908512 5.047143 4.192685 39 H 3.350037 1.083006 6.583922 3.865787 2.146102 40 H 2.151686 3.865191 8.644957 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403232 4.637641 7.079729 4.051990 5.151395 43 H 7.569216 8.314963 2.211930 8.913807 9.571533 44 H 5.560411 4.719862 8.034843 6.055919 5.273261 45 H 9.259948 9.533222 2.740588 10.625849 10.873236 46 H 7.289240 6.552383 2.671270 8.554095 7.922545 47 H 11.249155 11.154625 4.655519 12.615055 12.532641 48 H 9.710407 8.759422 4.630188 10.945419 10.094113 21 22 23 24 25 21 C 0.000000 22 C 6.879717 0.000000 23 C 4.794279 8.841028 0.000000 24 C 7.831677 2.538568 9.780703 0.000000 25 C 2.090241 7.712179 5.337712 8.008302 0.000000 26 C 8.956335 3.033329 11.088180 1.400292 9.210071 27 C 7.899078 3.763337 9.717085 1.400087 7.713739 28 C 9.984867 4.413438 12.185819 2.421514 10.026713 29 C 9.045045 4.946592 10.946912 2.421522 8.666590 30 C 10.026002 5.209402 12.123478 2.794359 9.781390 31 C 11.256988 6.620916 13.394932 4.229802 10.860545 32 H 4.832055 4.222210 4.842536 5.693605 5.970146 33 H 3.240694 3.837325 6.111862 4.603672 3.883706 34 H 2.645460 4.506832 5.150954 5.941781 4.135716 35 H 6.340960 4.877892 5.741591 4.913147 6.511714 36 H 6.021109 5.792350 4.342330 6.410442 6.494746 37 H 6.910502 4.659007 5.957932 5.393335 7.551701 38 H 3.707480 5.653491 5.091705 5.581001 3.188969 39 H 4.605868 7.257929 3.369882 7.385676 4.197530 40 H 4.711254 8.512578 2.161110 9.970309 6.014903 41 H 5.593968 9.417495 2.143793 9.809657 5.321488 42 H 1.080347 6.925065 4.875377 8.200748 3.149627 43 H 7.618091 1.079845 9.810922 2.943214 8.516114 44 H 3.134324 8.550978 5.900643 8.600378 1.080344 45 H 9.173197 2.746519 11.342641 2.161853 9.651712 46 H 7.210067 4.023728 8.801610 2.145956 6.906208 47 H 10.885130 5.077513 13.182007 3.404453 10.989033 48 H 9.312388 5.884860 11.087676 3.404658 8.695692 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805043 6.145933 8.074116 7.524361 8.389760 33 H 5.744751 4.810694 6.817068 6.047996 6.948014 34 H 7.008040 6.345503 8.214025 7.654701 8.499823 35 H 6.208005 4.753264 7.158069 5.933566 7.041444 36 H 7.668581 6.415689 8.736025 7.653722 8.731083 37 H 6.494391 5.650602 7.607806 6.897228 7.785085 38 H 6.940098 5.166858 7.779505 6.241412 7.477366 39 H 8.778626 6.965435 9.658687 8.037780 9.330832 40 H 11.148108 10.201860 12.377761 11.529008 12.553619 41 H 11.191360 9.445585 12.119491 10.520486 11.815855 42 H 9.257206 8.434491 10.368251 9.638383 10.542322 43 H 2.931364 4.299550 4.260163 5.300613 5.284872 44 H 9.805623 8.155476 10.514857 8.988998 10.142713 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261764 3.316126 0.000000 34 H 9.863779 2.595880 1.778730 0.000000 35 H 8.290714 3.058536 4.274440 4.726638 0.000000 36 H 10.018351 2.494292 4.741463 4.533669 1.776111 37 H 9.103970 2.475914 4.896141 4.856742 1.774528 38 H 8.643494 4.034869 2.566642 3.477957 3.475482 39 H 10.481071 4.297678 4.508467 4.620044 3.511431 40 H 13.912678 4.513631 6.141314 4.679867 6.473340 41 H 12.961107 5.788877 6.573288 6.162817 5.544997 42 H 11.821746 4.754477 3.634858 2.541870 6.739249 43 H 6.625171 5.158061 4.668445 5.281210 5.936031 44 H 11.126464 6.907398 4.773587 5.187332 7.119399 45 H 4.584070 6.830936 6.002453 7.062423 6.641840 46 H 4.598855 5.583473 4.264769 5.810352 3.948696 47 H 2.674809 8.949359 7.732883 9.072835 8.159123 48 H 2.675666 8.055526 6.498043 8.157929 6.177757 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975363 4.812360 0.000000 39 H 3.135343 4.678209 2.401711 0.000000 40 H 4.986892 6.192092 6.023740 4.948128 0.000000 41 H 4.510848 6.278298 4.741081 2.495395 4.297308 42 H 6.247491 7.042245 4.523981 5.261222 4.306530 43 H 6.831426 5.626113 6.641824 8.315984 9.351582 44 H 7.182073 8.308157 3.713298 4.573621 6.813155 45 H 7.950679 6.658837 7.493792 9.290992 11.200000 46 H 5.620718 5.092366 4.207788 5.937773 9.433585 47 H 9.705369 8.495271 8.826168 10.719883 13.288437 48 H 7.922205 7.343360 6.295830 8.002691 11.857130 41 42 43 44 45 41 H 0.000000 42 H 6.049640 0.000000 43 H 10.460685 7.595441 0.000000 44 H 5.553280 4.165320 9.357856 0.000000 45 H 11.635333 9.351969 2.297319 10.328864 0.000000 46 H 8.421688 7.814550 4.764750 7.318282 4.294074 47 H 13.172891 11.222007 4.718017 11.487193 2.455936 48 H 10.455792 9.999498 6.316575 8.894845 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833371 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6006469055 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5585080485 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000002 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3450 3027. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000409 -0.000002925 -0.000001954 2 9 0.000000321 -0.000001897 -0.000000423 3 9 -0.000000268 0.000001559 0.000000171 4 8 -0.000000085 0.000001561 0.000000485 5 7 0.000000067 -0.000000773 0.000003004 6 7 -0.000000062 -0.000000252 -0.000001236 7 7 0.000000341 0.000000713 0.000003358 8 7 0.000000294 -0.000000696 0.000004639 9 7 -0.000000246 0.000001693 -0.000000198 10 6 -0.000000123 0.000000124 0.000000031 11 6 0.000000079 -0.000000264 -0.000001419 12 6 0.000000095 -0.000001211 0.000001086 13 6 -0.000000121 0.000000461 0.000000198 14 6 -0.000000152 0.000000989 -0.000002510 15 6 0.000000066 -0.000001058 -0.000001456 16 6 0.000000042 -0.000000564 -0.000000321 17 6 -0.000000272 0.000001889 0.000000381 18 6 0.000000173 -0.000001326 -0.000001502 19 6 0.000000005 -0.000000195 -0.000000135 20 6 -0.000000403 0.000002274 0.000000402 21 6 0.000000125 -0.000001456 0.000003219 22 6 0.000000300 -0.000002474 -0.000001597 23 6 -0.000000117 0.000001190 0.000000163 24 6 0.000000113 -0.000000661 -0.000001181 25 6 -0.000000394 0.000000376 0.000004220 26 6 0.000000193 -0.000001281 -0.000001448 27 6 -0.000000090 0.000000679 -0.000000544 28 6 0.000000159 -0.000000852 -0.000001287 29 6 -0.000000173 0.000001441 -0.000000290 30 6 -0.000000163 0.000000571 -0.000000642 31 6 -0.000000146 0.000001193 -0.000000325 32 1 0.000000154 -0.000001160 -0.000001814 33 1 0.000000178 -0.000001187 0.000001249 34 1 0.000000397 -0.000002042 0.000000790 35 1 -0.000000307 0.000001747 -0.000002198 36 1 -0.000000228 0.000001413 -0.000002554 37 1 -0.000000124 0.000000555 -0.000003618 38 1 -0.000000115 0.000001338 0.000001545 39 1 -0.000000408 0.000002777 0.000000598 40 1 0.000000137 -0.000001043 -0.000000335 41 1 -0.000000491 0.000003392 0.000000586 42 1 0.000000447 -0.000002355 0.000002884 43 1 0.000000492 -0.000003524 -0.000001763 44 1 -0.000000100 0.000001261 0.000005308 45 1 0.000000358 -0.000002462 -0.000001985 46 1 -0.000000199 0.000001434 -0.000000251 47 1 0.000000189 -0.000001426 -0.000001522 48 1 -0.000000345 0.000002456 0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005308 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000053 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 1.14D-11 DEPred=-5.24D-11 R=-2.17D-01 Trust test=-2.17D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00300 0.00357 0.00472 0.00539 0.00678 Eigenvalues --- 0.00956 0.01232 0.01408 0.01517 0.01764 Eigenvalues --- 0.01852 0.01950 0.02052 0.02099 0.02120 Eigenvalues --- 0.02155 0.02163 0.02193 0.02202 0.02204 Eigenvalues --- 0.02216 0.02222 0.02225 0.02251 0.02265 Eigenvalues --- 0.02275 0.02285 0.02324 0.02438 0.02506 Eigenvalues --- 0.02527 0.02875 0.02904 0.03929 0.04661 Eigenvalues --- 0.05039 0.05406 0.05552 0.05626 0.05688 Eigenvalues --- 0.05783 0.06144 0.06372 0.06568 0.07394 Eigenvalues --- 0.08453 0.08684 0.09361 0.12430 0.14354 Eigenvalues --- 0.14776 0.15312 0.15476 0.15860 0.15996 Eigenvalues --- 0.16000 0.16005 0.16006 0.16009 0.16025 Eigenvalues --- 0.16044 0.16112 0.16231 0.16363 0.17034 Eigenvalues --- 0.17732 0.19879 0.21981 0.22089 0.22772 Eigenvalues --- 0.23030 0.23291 0.23770 0.24063 0.24286 Eigenvalues --- 0.24602 0.24754 0.24964 0.25000 0.25282 Eigenvalues --- 0.25742 0.25978 0.26595 0.27798 0.28613 Eigenvalues --- 0.28978 0.29698 0.30921 0.31945 0.32703 Eigenvalues --- 0.32883 0.33812 0.34514 0.34534 0.34600 Eigenvalues --- 0.34680 0.34844 0.35043 0.35398 0.35479 Eigenvalues --- 0.35488 0.35532 0.35602 0.35655 0.35725 Eigenvalues --- 0.35826 0.36004 0.36070 0.36245 0.36698 Eigenvalues --- 0.40132 0.41764 0.42207 0.42587 0.43327 Eigenvalues --- 0.43582 0.44482 0.44891 0.46056 0.46493 Eigenvalues --- 0.46724 0.47244 0.47557 0.47872 0.48055 Eigenvalues --- 0.48209 0.49111 0.49925 0.50791 0.52375 Eigenvalues --- 0.52656 0.53590 0.55109 0.56350 0.61274 Eigenvalues --- 0.64468 0.66489 1.27955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-5.70614080D-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= 3.00297096D-03 Quartic linear search produced a step of -0.66016. Iteration 1 RMS(Cart)= 0.00002153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 -0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 -0.00000 0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 -0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 0.00000 2.92708 R18 2.90266 0.00000 -0.00000 0.00000 0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 0.00000 -0.00000 2.84844 R21 2.06654 0.00000 -0.00000 0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 0.00000 -0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 0.00000 -0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 0.00000 -0.00000 2.64578 R42 2.04155 -0.00000 -0.00000 0.00000 0.00000 2.04155 R43 2.61830 0.00000 0.00000 -0.00000 0.00000 2.61830 R44 2.04917 -0.00000 0.00000 -0.00000 0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 -0.00000 -0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 -0.00000 0.00000 -0.00000 0.00000 2.64407 R50 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 0.00000 0.00000 -0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 0.00000 0.00000 1.87569 A3 2.09721 -0.00000 -0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 0.00000 -0.00000 0.00000 -0.00000 1.91070 A5 2.26821 -0.00000 -0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 0.00000 -0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 0.00000 -0.00000 0.00000 0.00000 1.79082 A9 1.87538 0.00000 -0.00000 0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 -0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 0.00000 -0.00000 0.00000 -0.00000 1.92177 A15 1.94445 0.00000 -0.00000 0.00000 -0.00000 1.94445 A16 1.95992 0.00000 -0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 -0.00000 -0.00000 0.00000 -0.00000 1.89944 A20 1.87472 0.00000 0.00000 -0.00000 -0.00000 1.87472 A21 1.93250 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A22 1.89715 0.00000 -0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 -0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 0.00000 0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 -0.00000 -0.00000 0.00000 0.00000 1.90769 A27 2.14558 -0.00000 -0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 0.00000 0.00000 0.00000 0.00000 2.10632 A29 2.03128 -0.00000 -0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 0.00000 0.00000 -0.00000 0.00000 1.92431 A31 1.92868 0.00000 -0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 -0.00000 -0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 -0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 0.00000 -0.00000 0.00000 -0.00000 1.89820 A35 1.89261 0.00000 -0.00000 0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11377 0.00000 0.00000 -0.00000 0.00000 2.11377 A38 2.18366 -0.00000 -0.00000 -0.00000 -0.00000 2.18366 A39 2.08228 -0.00000 -0.00000 -0.00000 -0.00000 2.08228 A40 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13251 0.00000 -0.00000 0.00000 -0.00000 2.13251 A43 2.05890 -0.00000 0.00000 0.00000 0.00000 2.05890 A44 2.09175 0.00000 -0.00000 -0.00000 -0.00000 2.09175 A45 2.00355 -0.00000 0.00000 0.00000 0.00000 2.00355 A46 2.07296 0.00000 0.00000 0.00000 0.00000 2.07296 A47 2.20659 0.00000 -0.00000 -0.00000 -0.00000 2.20659 A48 2.04676 -0.00000 -0.00000 0.00000 -0.00000 2.04676 A49 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A50 2.12443 -0.00000 -0.00000 -0.00000 -0.00000 2.12443 A51 2.06676 0.00000 0.00000 0.00000 0.00000 2.06676 A52 2.12037 0.00000 -0.00000 -0.00000 -0.00000 2.12037 A53 2.09606 -0.00000 0.00000 -0.00000 -0.00000 2.09606 A54 1.92810 0.00000 0.00000 -0.00000 0.00000 1.92810 A55 2.14125 -0.00000 -0.00000 0.00000 -0.00000 2.14125 A56 2.21382 0.00000 0.00000 0.00000 0.00000 2.21382 A57 1.92114 -0.00000 -0.00000 -0.00000 -0.00000 1.92114 A58 2.11133 -0.00000 0.00000 0.00000 0.00000 2.11133 A59 2.25062 0.00000 -0.00000 -0.00000 -0.00000 2.25062 A60 2.06846 -0.00000 -0.00000 -0.00000 -0.00000 2.06846 A61 2.08445 0.00000 0.00000 0.00000 0.00000 2.08445 A62 2.13027 -0.00000 0.00000 -0.00000 -0.00000 2.13027 A63 2.12162 0.00000 -0.00000 0.00000 -0.00000 2.12162 A64 2.08392 -0.00000 -0.00000 -0.00000 -0.00000 2.08392 A65 2.07764 -0.00000 0.00000 0.00000 0.00000 2.07764 A66 2.00330 -0.00000 0.00000 -0.00000 -0.00000 2.00330 A67 2.12356 -0.00000 -0.00000 0.00000 -0.00000 2.12356 A68 2.15632 0.00000 0.00000 -0.00000 0.00000 2.15632 A69 2.10725 0.00000 -0.00000 -0.00000 -0.00000 2.10725 A70 2.10143 0.00000 -0.00000 -0.00000 -0.00000 2.10143 A71 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A72 2.10697 0.00000 -0.00000 -0.00000 -0.00000 2.10697 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.09931 -0.00000 0.00000 0.00000 0.00000 2.09931 A75 2.08884 -0.00000 -0.00000 0.00000 -0.00000 2.08884 A76 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A77 2.09460 -0.00000 -0.00000 -0.00000 -0.00000 2.09460 A78 2.08907 -0.00000 -0.00000 0.00000 -0.00000 2.08907 A79 2.10003 0.00000 0.00000 0.00000 0.00000 2.10004 A80 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A81 2.09658 0.00000 0.00000 -0.00000 0.00000 2.09658 A82 2.09249 -0.00000 -0.00000 -0.00000 -0.00000 2.09249 A83 2.09412 0.00000 -0.00000 0.00000 -0.00000 2.09412 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14090 0.00000 0.00000 -0.00000 0.00000 3.14090 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 D3 -0.00551 -0.00000 -0.00000 -0.00000 -0.00000 -0.00551 D4 3.12241 0.00000 -0.00000 -0.00000 -0.00000 3.12241 D5 -2.83879 -0.00000 0.00001 0.00000 0.00002 -2.83877 D6 -0.75326 0.00000 0.00001 0.00000 0.00001 -0.75325 D7 1.36094 0.00000 0.00001 0.00000 0.00001 1.36096 D8 3.03684 -0.00000 -0.00001 -0.00000 -0.00002 3.03682 D9 0.01047 -0.00000 0.00000 -0.00000 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-0.00146 D118 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 -0.00000 0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 0.00000 -0.00000 -3.14111 D123 -3.13998 -0.00000 -0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.308588D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708850 2.595375 2 9 0 -3.549895 -0.981883 1.771363 3 9 0 -6.992977 -0.952898 -1.393270 4 8 0 -0.814894 0.231198 -1.270362 5 7 0 -2.111731 2.017695 0.699431 6 7 0 1.553709 -1.055950 0.250853 7 7 0 -1.843990 2.724647 -0.423022 8 7 0 -3.651481 3.571088 0.626964 9 7 0 8.626136 1.001708 -1.667490 10 6 0 -1.512632 -0.224615 -0.138022 11 6 0 -0.879754 -1.584674 0.284831 12 6 0 -1.359982 0.815571 0.999493 13 6 0 -2.998399 -0.432620 -0.467546 14 6 0 -0.817420 -2.562691 -0.892867 15 6 0 0.487350 -1.413732 0.896262 16 6 0 -3.943220 -0.796323 0.490264 17 6 0 -3.470655 -0.255242 -1.767943 18 6 0 2.655986 -0.987357 1.076718 19 6 0 -5.286856 -0.977092 0.213082 20 6 0 -4.810290 -0.426548 -2.099264 21 6 0 -3.195505 2.528515 1.301647 22 6 0 2.413458 -1.305244 2.384423 23 6 0 -5.696581 -0.784506 -1.096942 24 6 0 3.950459 -0.574591 0.500784 25 6 0 -2.794221 3.643724 -0.420093 26 6 0 5.148909 -0.723995 1.209454 27 6 0 3.985165 -0.018158 -0.783514 28 6 0 6.353267 -0.318294 0.657495 29 6 0 5.184385 0.389019 -1.346552 30 6 0 6.374176 0.241650 -0.625175 31 6 0 7.619626 0.661804 -1.202084 32 1 0 -1.533289 -2.001974 1.055961 33 1 0 -0.304798 1.077922 1.097338 34 1 0 -1.724116 0.427695 1.949758 35 1 0 -0.155895 -2.177026 -1.669252 36 1 0 -1.812398 -2.713209 -1.318431 37 1 0 -0.436365 -3.529171 -0.554807 38 1 0 -1.006728 1.179334 -1.369360 39 1 0 -2.756420 0.018060 -2.534804 40 1 0 -5.984385 -1.255969 0.992385 41 1 0 -5.164705 -0.286453 -3.113102 42 1 0 -3.603726 2.118374 2.213946 43 1 0 3.097932 -1.311990 3.219596 44 1 0 -2.863453 4.390506 -1.197696 45 1 0 5.150336 -1.171988 2.196962 46 1 0 3.058049 0.092357 -1.333313 47 1 0 7.277082 -0.438621 1.211695 48 1 0 5.203453 0.821614 -2.340398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446691 0.000000 3 F 8.750548 4.676596 0.000000 4 O 4.602660 4.266601 6.291732 0.000000 5 N 5.071703 3.494971 6.085259 2.958621 0.000000 6 N 2.560236 5.325806 8.703999 3.095339 4.804577 7 N 5.961675 4.632904 6.401389 2.827421 1.353280 8 N 7.155677 4.695691 5.976069 4.775033 2.188404 9 N 9.349480 12.806876 15.743327 9.480741 11.042478 10 C 3.851519 2.893035 5.669235 1.405986 2.467427 11 C 2.835342 3.114930 6.370766 2.391699 3.829715 12 C 3.661849 2.936383 6.370512 2.406419 1.449229 13 C 5.012727 2.370349 4.133316 2.419269 2.855181 14 C 3.921939 4.130798 6.401510 2.819277 5.019022 15 C 1.745798 4.153510 7.836428 3.015940 4.309136 16 C 5.232015 1.352905 3.587928 3.733903 3.364045 17 C 6.248242 3.613997 3.610243 2.745410 3.619509 18 C 2.534929 6.244639 9.960146 4.363561 5.648345 19 C 6.539248 2.333515 2.343459 4.864053 4.391662 20 C 7.395920 4.108375 2.353634 4.133146 4.592302 21 C 5.938534 3.559370 5.814087 4.190489 1.340958 22 C 1.716103 6.003498 10.142787 5.112765 5.861608 23 C 7.494041 3.588090 1.340451 4.989248 4.891874 24 C 3.982462 7.618108 11.112576 5.147314 6.596177 25 C 7.097017 5.173950 6.301235 4.035595 2.088803 26 C 4.707763 8.720748 12.419821 6.529076 7.777782 27 C 4.968321 8.014568 11.034725 4.831125 6.596663 28 C 6.081623 9.987676 13.517787 7.443191 8.781503 29 C 6.286882 9.374882 12.251165 6.001838 7.750609 30 C 6.760761 10.282394 13.442384 7.217971 8.770378 31 C 8.192098 11.674815 14.702788 8.445781 10.007672 32 H 2.776648 2.370462 6.075152 3.303774 4.076695 33 H 3.337909 3.902277 7.420181 2.565763 2.075213 34 H 3.338703 2.313483 6.390834 3.351786 2.059530 35 H 4.386690 4.978497 6.951283 2.528425 5.199195 36 H 4.789374 3.945024 5.471991 3.109158 5.151972 37 H 3.829600 4.646915 7.094319 3.846515 5.928548 38 H 5.213264 4.582870 6.354695 0.972400 2.490738 39 H 6.454325 4.491387 4.493804 2.326749 3.856739 40 H 6.945960 2.570733 2.607769 5.835694 5.079384 41 H 8.348583 5.191265 2.597027 4.752316 5.400477 42 H 5.815970 3.132151 5.825095 4.845557 2.128366 43 H 2.453221 6.811751 11.101077 6.152346 6.676722 44 H 8.044306 6.176494 6.755974 4.636994 3.129602 45 H 4.442049 8.712709 12.664825 7.040968 8.071820 46 H 4.895415 7.379562 10.105408 3.875942 5.879251 47 H 6.783432 10.855036 14.514989 8.490544 9.718318 48 H 7.107692 9.837697 12.361182 6.141178 8.011434 6 7 8 9 10 6 N 0.000000 7 N 5.127511 0.000000 8 N 6.974592 2.255207 0.000000 9 N 7.611388 10.683667 12.751710 0.000000 10 C 3.200748 2.981470 4.423487 10.326556 0.000000 11 C 2.490471 4.472253 5.863566 10.043051 1.558557 12 C 3.542972 2.429482 3.603140 10.337795 1.548945 13 C 4.650411 3.361990 4.201684 11.773996 1.536020 14 C 3.033251 5.406527 6.925679 10.123524 2.553372 15 C 1.296797 4.929689 6.484665 8.868315 2.546306 16 C 5.508262 4.199772 4.379278 12.879345 2.574753 17 C 5.473655 3.651655 4.517641 12.162334 2.547829 18 C 1.379048 6.023119 7.795244 6.865111 4.408485 19 C 6.841123 5.095176 4.850948 14.178277 3.864487 20 C 6.813199 4.640986 4.975566 13.519020 3.842108 21 C 6.042151 2.199897 1.322903 12.284059 3.533331 22 C 2.313750 6.499817 7.978142 7.767715 4.790060 23 C 7.379494 5.254596 5.111310 14.444940 4.328791 24 C 2.457353 6.731569 8.659796 5.389628 5.511435 25 C 6.437515 1.321987 1.355175 11.788164 4.084859 26 C 3.735583 7.966100 9.809888 4.831766 6.814779 27 C 2.838822 6.452285 8.555145 4.833234 5.539410 28 C 4.872910 8.810336 10.734207 3.509116 7.906579 29 C 4.221545 7.463653 9.596502 3.510561 6.832797 30 C 5.068342 8.587455 10.637989 2.595271 7.915583 31 C 6.469703 9.717113 11.783344 1.159827 9.236672 32 H 3.327569 4.962345 5.977441 10.938611 2.141268 33 H 2.953641 2.718880 4.199692 9.349420 2.163696 34 H 3.978897 3.304609 3.917325 10.979148 2.197513 35 H 2.804703 5.331899 7.108625 9.339615 2.827951 36 H 4.066920 5.511174 6.830753 11.085371 2.770619 37 H 3.275104 6.411631 7.883352 10.192931 3.500308 38 H 3.765292 1.996135 4.086626 9.639114 1.934736 39 H 5.243146 3.552149 4.839620 11.457852 2.711173 40 H 7.577119 5.915366 5.373682 15.021297 4.726319 41 H 7.552841 5.227849 5.581986 13.926107 4.710898 42 H 6.366255 3.227668 2.152016 12.879520 3.923522 43 H 3.356132 7.347495 8.724721 7.732907 5.806314 44 H 7.160551 2.101074 2.149842 11.988132 4.924120 45 H 4.091031 8.424290 10.120950 5.633838 7.123539 46 H 2.468042 5.638046 7.807820 5.651742 4.735010 47 H 5.836207 9.791451 11.655607 3.490587 8.895314 48 H 4.853911 7.547470 9.735229 3.492850 7.144987 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526254 2.528754 0.000000 14 C 1.532115 3.909994 3.078111 0.000000 15 C 1.507329 2.897082 3.869496 2.494697 0.000000 16 C 3.169941 3.087173 1.393689 3.847562 4.491768 17 C 3.562870 3.641467 1.394819 3.623498 4.909775 18 C 3.672237 4.402784 5.887661 4.292492 2.217508 19 C 4.449365 4.387758 2.448824 4.869610 5.830852 20 C 4.740704 4.801018 2.438337 4.686311 6.165444 21 C 4.828554 2.528758 3.455027 6.032541 5.410089 22 C 3.915560 4.544748 6.179272 4.770783 2.436449 23 C 5.074583 5.075566 2.792875 5.197095 6.527618 24 C 4.939419 5.511991 7.017439 5.350465 3.585203 25 C 5.612330 3.474293 4.081730 6.530761 6.170848 26 C 6.159584 6.691787 8.323212 6.587689 4.722707 27 C 5.221377 5.696035 7.002984 5.436123 4.123589 28 C 7.352495 7.803641 9.419790 7.672007 5.972100 29 C 6.582602 6.965243 8.270773 6.703736 5.508381 30 C 7.535454 7.923770 9.398120 7.723667 6.301570 31 C 8.916112 9.246835 10.699522 9.037518 7.718826 32 H 1.093567 2.823435 2.632583 2.150535 2.110572 33 H 2.842562 1.091703 3.462093 4.180641 2.622264 34 H 2.744915 1.089058 2.864839 4.224337 3.064522 35 H 2.166401 4.186605 3.544979 1.090471 2.752861 36 H 2.171144 4.246145 2.707710 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223695 2.422515 2.716324 3.776987 3.753572 39 H 3.747128 3.882952 2.129605 3.621595 4.933992 40 H 5.163907 5.067192 3.424239 5.653248 6.474371 41 H 5.620688 5.709975 3.422457 5.386055 7.020789 42 H 4.985386 2.864713 3.750252 6.271217 5.563180 43 H 4.950676 5.415568 7.178688 5.814343 3.496194 44 H 6.468054 4.457378 4.879945 7.254386 7.021518 45 H 6.339443 6.911480 8.605123 6.862595 4.847030 46 H 4.575710 5.048170 6.140498 4.718319 3.721263 47 H 8.288938 8.730229 10.411791 8.629126 6.866644 48 H 7.048933 7.364345 8.505942 7.056896 6.141202 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627967 6.794396 0.000000 19 C 1.383786 2.782825 7.989662 0.000000 20 C 2.755757 1.390590 8.133058 2.424285 0.000000 21 C 3.503136 4.152998 6.830219 4.224689 4.786034 22 C 6.652383 7.277873 1.367467 8.007324 8.547402 23 C 2.365087 2.384347 8.633152 1.386048 1.385025 24 C 7.896800 7.766727 1.475716 9.250555 9.139633 25 C 4.675785 4.180454 7.306990 5.288296 4.842650 26 C 9.120816 9.131348 2.510308 10.486277 10.498654 27 C 8.067673 7.524265 2.483249 9.374600 8.902697 28 C 10.308934 10.119099 3.780646 11.667217 11.499410 29 C 9.385739 8.689209 3.762904 10.674530 10.056105 30 C 10.429298 9.923382 4.269876 11.754474 11.300961 31 C 11.776655 11.142509 5.705296 13.086862 12.509687 32 H 2.753430 3.844333 4.310441 3.981217 4.814161 33 H 4.137566 4.473233 3.609992 5.461308 5.725483 34 H 2.924511 4.163905 4.685068 4.205066 5.162246 35 H 4.573148 3.832836 4.106377 5.595514 4.991240 36 H 3.389135 2.998914 5.355535 4.175104 3.850438 37 H 4.567129 4.625714 4.322653 5.534440 5.580577 38 H 3.998050 2.878855 4.908495 5.047156 4.192696 39 H 3.350037 1.083006 6.583926 3.865787 2.146102 40 H 2.151686 3.865191 8.644956 1.082420 3.409506 41 H 3.838781 2.163384 8.899947 3.399324 1.083099 42 H 3.403204 4.637586 7.079749 4.051949 5.151330 43 H 7.569213 8.314962 2.211929 8.913806 9.571534 44 H 5.560423 4.719835 8.034834 6.055929 5.273235 45 H 9.259952 9.533225 2.740587 10.625852 10.873238 46 H 7.289236 6.552382 2.671270 8.554092 7.922544 47 H 11.249160 11.154628 4.655520 12.615059 12.532644 48 H 9.710406 8.759422 4.630188 10.945418 10.094112 21 22 23 24 25 21 C 0.000000 22 C 6.879722 0.000000 23 C 4.794238 8.841029 0.000000 24 C 7.831695 2.538567 9.780704 0.000000 25 C 2.090242 7.712166 5.337700 8.008302 0.000000 26 C 8.956371 3.033332 11.088182 1.400292 9.210088 27 C 7.899080 3.763334 9.717085 1.400087 7.713724 28 C 9.984903 4.413440 12.185821 2.421514 10.026730 29 C 9.045051 4.946589 10.946912 2.421522 8.666578 30 C 10.026026 5.209401 12.123479 2.794358 9.781394 31 C 11.257013 6.620914 13.394933 4.229802 10.860551 32 H 4.832044 4.222210 4.842542 5.693605 5.970141 33 H 3.240702 3.837314 6.111859 4.603682 3.883705 34 H 2.645463 4.506831 5.150950 5.941794 4.135718 35 H 6.340945 4.877895 5.741590 4.913145 6.511704 36 H 6.021085 5.792353 4.342330 6.410441 6.494735 37 H 6.910488 4.659015 5.957934 5.393333 7.551692 38 H 3.707467 5.653467 5.091718 5.580986 3.188958 39 H 4.605815 7.257931 3.369882 7.385679 4.197484 40 H 4.711243 8.512577 2.161110 9.970309 6.014917 41 H 5.593908 9.417498 2.143793 9.809659 5.321445 42 H 1.080347 6.925079 4.875319 8.200775 3.149627 43 H 7.618094 1.079845 9.810922 2.943212 8.516097 44 H 3.134324 8.550960 5.900637 8.600373 1.080344 45 H 9.173242 2.746525 11.342643 2.161852 9.651738 46 H 7.210050 4.023723 8.801608 2.145956 6.906174 47 H 10.885176 5.077516 13.182009 3.404453 10.989059 48 H 9.312384 5.884856 11.087675 3.404658 8.695669 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805040 6.145936 8.074114 7.524364 8.389760 33 H 5.744772 4.810694 6.817089 6.048000 6.948028 34 H 7.008062 6.345507 8.214047 7.654707 8.499837 35 H 6.207994 4.753275 7.158060 5.933574 7.041443 36 H 7.668571 6.415698 8.736017 7.653730 8.731082 37 H 6.494376 5.650615 7.607792 6.897238 7.785082 38 H 6.940088 5.166837 7.779496 6.241394 7.477353 39 H 8.778629 6.965436 9.658690 8.037781 9.330833 40 H 11.148110 10.201859 12.377764 11.529008 12.553621 41 H 11.191362 9.445586 12.119492 10.520486 11.815856 42 H 9.257251 8.434502 10.368298 9.638398 10.542355 43 H 2.931368 4.299543 4.260165 5.300606 5.284869 44 H 9.805633 8.155454 10.514868 8.988979 10.142710 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871745 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261779 3.316122 0.000000 34 H 9.863795 2.595878 1.778730 0.000000 35 H 8.290713 3.058536 4.274444 4.726640 0.000000 36 H 10.018350 2.494292 4.741463 4.533667 1.776111 37 H 9.103968 2.475914 4.896141 4.856742 1.774527 38 H 8.643484 4.034869 2.566630 3.477953 3.475486 39 H 10.481072 4.297694 4.508459 4.620038 3.511454 40 H 13.912680 4.513626 6.141317 4.679869 6.473326 41 H 12.961107 5.788893 6.573281 6.162809 5.545011 42 H 11.821781 4.754462 3.634871 2.541874 6.739231 43 H 6.625167 5.158062 4.668429 5.281206 5.936035 44 H 11.126463 6.907395 4.773584 5.187333 7.119389 45 H 4.584071 6.830930 6.002479 7.062449 6.641822 46 H 4.598856 5.583479 4.264755 5.810345 3.948720 47 H 2.674809 8.949356 7.732909 9.072861 8.159108 48 H 2.675666 8.055532 6.498041 8.157930 6.177773 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975373 4.812362 0.000000 39 H 3.135374 4.678235 2.401715 0.000000 40 H 4.986872 6.192074 6.023753 4.948128 0.000000 41 H 4.510870 6.278320 4.741090 2.495395 4.297308 42 H 6.247459 7.042226 4.523967 5.261167 4.306500 43 H 6.831431 5.626124 6.641796 8.315983 9.351582 44 H 7.182065 8.308149 3.713289 4.573576 6.813175 45 H 7.950661 6.658811 7.493785 9.290995 11.200003 46 H 5.620737 5.092393 4.207759 5.937773 9.433582 47 H 9.705356 8.495251 8.826162 10.719886 13.288441 48 H 7.922219 7.343378 6.295810 8.002691 11.857129 41 42 43 44 45 41 H 0.000000 42 H 6.049569 0.000000 43 H 10.460687 7.595456 0.000000 44 H 5.553241 4.165320 9.357833 0.000000 45 H 11.635335 9.352025 2.297334 10.328884 0.000000 46 H 8.421688 7.814541 4.764741 7.318241 4.294074 47 H 13.172892 11.222064 4.718023 11.487214 2.455937 48 H 10.455792 9.999502 6.316567 8.894814 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479676 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833382 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6014378926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5592989640 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2702 1947. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2400 909. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000337 -0.000002774 -0.000001854 2 9 0.000000257 -0.000001914 -0.000000396 3 9 -0.000000237 0.000001543 0.000000153 4 8 -0.000000267 0.000001237 0.000000393 5 7 0.000000047 -0.000000821 0.000002639 6 7 -0.000000022 -0.000000181 -0.000001189 7 7 -0.000000230 0.000000269 0.000003245 8 7 0.000000034 -0.000000662 0.000004373 9 7 -0.000000157 0.000001712 -0.000000200 10 6 0.000000060 0.000000155 0.000000112 11 6 0.000000056 -0.000000426 -0.000001455 12 6 0.000000261 -0.000001024 0.000001307 13 6 0.000000011 0.000000527 0.000000083 14 6 -0.000000163 0.000000965 -0.000002509 15 6 0.000000104 -0.000001049 -0.000001563 16 6 0.000000094 -0.000000467 -0.000000144 17 6 -0.000000264 0.000001829 0.000000351 18 6 0.000000201 -0.000001115 -0.000001409 19 6 -0.000000006 -0.000000207 -0.000000134 20 6 -0.000000313 0.000002299 0.000000378 21 6 0.000000402 -0.000001315 0.000003334 22 6 0.000000434 -0.000002763 -0.000001758 23 6 -0.000000139 0.000001231 0.000000172 24 6 0.000000018 -0.000000612 -0.000001142 25 6 0.000000084 0.000000692 0.000004665 26 6 0.000000181 -0.000001324 -0.000001442 27 6 -0.000000094 0.000000708 -0.000000571 28 6 0.000000155 -0.000000765 -0.000001285 29 6 -0.000000164 0.000001368 -0.000000281 30 6 -0.000000029 0.000000600 -0.000000664 31 6 -0.000000401 0.000001128 -0.000000289 32 1 0.000000136 -0.000001114 -0.000001868 33 1 0.000000175 -0.000001206 0.000001378 34 1 0.000000280 -0.000002096 0.000000811 35 1 -0.000000278 0.000001775 -0.000002243 36 1 -0.000000236 0.000001415 -0.000002555 37 1 -0.000000122 0.000000574 -0.000003644 38 1 -0.000000265 0.000001456 0.000001463 39 1 -0.000000323 0.000002769 0.000000548 40 1 0.000000146 -0.000001025 -0.000000310 41 1 -0.000000478 0.000003373 0.000000595 42 1 0.000000365 -0.000002402 0.000002946 43 1 0.000000527 -0.000003575 -0.000001779 44 1 -0.000000137 0.000001264 0.000005294 45 1 0.000000336 -0.000002453 -0.000001953 46 1 -0.000000179 0.000001382 -0.000000276 47 1 0.000000167 -0.000001415 -0.000001502 48 1 -0.000000364 0.000002435 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005294 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000049 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= -6.55D-11 DEPred=-1.31D-11 R= 5.00D+00 Trust test= 5.00D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00300 0.00357 0.00472 0.00539 0.00678 Eigenvalues --- 0.00956 0.01232 0.01408 0.01517 0.01764 Eigenvalues --- 0.01852 0.01950 0.02052 0.02099 0.02120 Eigenvalues --- 0.02155 0.02163 0.02193 0.02202 0.02204 Eigenvalues --- 0.02216 0.02222 0.02225 0.02251 0.02265 Eigenvalues --- 0.02275 0.02285 0.02324 0.02438 0.02506 Eigenvalues --- 0.02527 0.02875 0.02904 0.03929 0.04661 Eigenvalues --- 0.05039 0.05406 0.05552 0.05626 0.05688 Eigenvalues --- 0.05783 0.06144 0.06372 0.06568 0.07394 Eigenvalues --- 0.08453 0.08684 0.09361 0.12430 0.14354 Eigenvalues --- 0.14776 0.15312 0.15476 0.15860 0.15996 Eigenvalues --- 0.16000 0.16005 0.16006 0.16009 0.16025 Eigenvalues --- 0.16044 0.16112 0.16231 0.16363 0.17034 Eigenvalues --- 0.17732 0.19879 0.21981 0.22089 0.22772 Eigenvalues --- 0.23030 0.23291 0.23770 0.24063 0.24286 Eigenvalues --- 0.24602 0.24754 0.24964 0.25000 0.25282 Eigenvalues --- 0.25742 0.25978 0.26595 0.27798 0.28613 Eigenvalues --- 0.28978 0.29698 0.30921 0.31945 0.32703 Eigenvalues --- 0.32883 0.33812 0.34514 0.34534 0.34600 Eigenvalues --- 0.34680 0.34844 0.35043 0.35398 0.35479 Eigenvalues --- 0.35488 0.35532 0.35602 0.35655 0.35725 Eigenvalues --- 0.35826 0.36004 0.36070 0.36245 0.36698 Eigenvalues --- 0.40132 0.41764 0.42207 0.42587 0.43327 Eigenvalues --- 0.43582 0.44482 0.44891 0.46056 0.46493 Eigenvalues --- 0.46724 0.47244 0.47557 0.47872 0.48055 Eigenvalues --- 0.48209 0.49111 0.49925 0.50791 0.52375 Eigenvalues --- 0.52656 0.53590 0.55109 0.56350 0.61274 Eigenvalues --- 0.64468 0.66489 1.27955 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-5.31045909D-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= 3.00297103D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.959912D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758886 -1.708874 2.595369 2 9 0 -3.549905 -0.981853 1.771367 3 9 0 -6.992974 -0.952900 -1.393279 4 8 0 -0.814898 0.231194 -1.270367 5 7 0 -2.111729 2.017695 0.699433 6 7 0 1.553705 -1.055945 0.250854 7 7 0 -1.843998 2.724645 -0.423022 8 7 0 -3.651464 3.571105 0.626991 9 7 0 8.626129 1.001723 -1.667488 10 6 0 -1.512632 -0.224615 -0.138024 11 6 0 -0.879756 -1.584675 0.284829 12 6 0 -1.359979 0.815571 0.999491 13 6 0 -2.998399 -0.432620 -0.467548 14 6 0 -0.817423 -2.562692 -0.892870 15 6 0 0.487348 -1.413736 0.896260 16 6 0 -3.943225 -0.796308 0.490264 17 6 0 -3.470649 -0.255258 -1.767949 18 6 0 2.655984 -0.987363 1.076717 19 6 0 -5.286859 -0.977076 0.213080 20 6 0 -4.810283 -0.426566 -2.099272 21 6 0 -3.195489 2.528526 1.301667 22 6 0 2.413460 -1.305271 2.384418 23 6 0 -5.696579 -0.784507 -1.096949 24 6 0 3.950456 -0.574592 0.500784 25 6 0 -2.794217 3.643736 -0.420076 26 6 0 5.148905 -0.723973 1.209462 27 6 0 3.985164 -0.018177 -0.783521 28 6 0 6.353261 -0.318268 0.657503 29 6 0 5.184382 0.389004 -1.346559 30 6 0 6.374171 0.241657 -0.625175 31 6 0 7.619620 0.661816 -1.202083 32 1 0 -1.533293 -2.001975 1.055958 33 1 0 -0.304794 1.077921 1.097334 34 1 0 -1.724111 0.427695 1.949757 35 1 0 -0.155897 -2.177026 -1.669255 36 1 0 -1.812401 -2.713209 -1.318435 37 1 0 -0.436369 -3.529173 -0.554811 38 1 0 -1.006741 1.179327 -1.369373 39 1 0 -2.756409 0.018031 -2.534810 40 1 0 -5.984392 -1.255941 0.992383 41 1 0 -5.164694 -0.286485 -3.113114 42 1 0 -3.603702 2.118387 2.213970 43 1 0 3.097937 -1.312034 3.219588 44 1 0 -2.863452 4.390519 -1.197677 45 1 0 5.150331 -1.171951 2.196977 46 1 0 3.058050 0.092322 -1.333327 47 1 0 7.277074 -0.438578 1.211710 48 1 0 5.203451 0.821585 -2.340411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446709 0.000000 3 F 8.750551 4.676596 0.000000 4 O 4.602670 4.266602 6.291726 0.000000 5 N 5.071718 3.494951 6.085264 2.958627 0.000000 6 N 2.560235 5.325814 8.703995 3.095338 4.804570 7 N 5.961693 4.632882 6.401382 2.827426 1.353280 8 N 7.155689 4.695673 5.976103 4.775048 2.188405 9 N 9.349481 12.806877 15.743320 9.480739 11.042468 10 C 3.851526 2.893037 5.669234 1.405986 2.467429 11 C 2.835342 3.114945 6.370763 2.391699 3.829716 12 C 3.661863 2.936376 6.370516 2.406422 1.449229 13 C 5.012731 2.370349 4.133316 2.419265 2.855184 14 C 3.921933 4.130819 6.401505 2.819274 5.019024 15 C 1.745798 4.153523 7.836427 3.015943 4.309137 16 C 5.232025 1.352905 3.587928 3.733900 3.364037 17 C 6.248240 3.613997 3.610243 2.745403 3.619525 18 C 2.534929 6.244648 9.960144 4.363566 5.648346 19 C 6.539256 2.333515 2.343459 4.864049 4.391657 20 C 7.395919 4.108375 2.353634 4.133139 4.592316 21 C 5.938544 3.559353 5.814117 4.190501 1.340958 22 C 1.716104 6.003512 10.142789 5.112775 5.861622 23 C 7.494044 3.588090 1.340451 4.989242 4.891879 24 C 3.982462 7.618114 11.112572 5.147317 6.596173 25 C 7.097033 5.173931 6.301250 4.035609 2.088803 26 C 4.707763 8.720753 12.419819 6.529076 7.777768 27 C 4.968322 8.014574 11.034719 4.831128 6.596668 28 C 6.081623 9.987679 13.517783 7.443191 8.781488 29 C 6.286884 9.374886 12.251159 6.001839 7.750610 30 C 6.760762 10.282397 13.442378 7.217970 8.770371 31 C 8.192099 11.674816 14.702781 8.445779 10.007663 32 H 2.776648 2.370482 6.075150 3.303774 4.076695 33 H 3.337926 3.902273 7.420184 2.565767 2.075214 34 H 3.338715 2.313476 6.390841 3.351788 2.059529 35 H 4.386685 4.978514 6.951278 2.528422 5.199197 36 H 4.789370 3.945046 5.471985 3.109153 5.151975 37 H 3.829589 4.646940 7.094314 3.846513 5.928550 38 H 5.213283 4.582863 6.354680 0.972401 2.490747 39 H 6.454319 4.491387 4.493804 2.326741 3.856760 40 H 6.945971 2.570733 2.607769 5.835691 5.079374 41 H 8.348579 5.191265 2.597027 4.752308 5.400496 42 H 5.815975 3.132137 5.825137 4.845568 2.128366 43 H 2.453221 6.811767 11.101082 6.152359 6.676743 44 H 8.044323 6.176473 6.755985 4.637008 3.129602 45 H 4.442048 8.712714 12.664824 7.040969 8.071802 46 H 4.895417 7.379569 10.105403 3.875948 5.879268 47 H 6.783431 10.855038 14.514985 8.490543 9.718299 48 H 7.107693 9.837700 12.361174 6.141178 8.011441 6 7 8 9 10 6 N 0.000000 7 N 5.127510 0.000000 8 N 6.974587 2.255207 0.000000 9 N 7.611387 10.683666 12.751692 0.000000 10 C 3.200744 2.981470 4.423499 10.326550 0.000000 11 C 2.490471 4.472255 5.863575 10.043050 1.558557 12 C 3.542963 2.429482 3.603141 10.337784 1.548945 13 C 4.650407 3.361986 4.201705 11.773990 1.536019 14 C 3.033255 5.406528 6.925693 10.123525 2.553372 15 C 1.296797 4.929694 6.484668 8.868314 2.546306 16 C 5.508264 4.199757 4.379282 12.879342 2.574754 17 C 5.473646 3.651664 4.517686 12.162325 2.547827 18 C 1.379047 6.023128 7.795242 6.865111 4.408485 19 C 6.841124 5.095161 4.850958 14.178273 3.864487 20 C 6.813190 4.640991 4.975616 13.519010 3.842106 21 C 6.042142 2.199896 1.322903 12.284041 3.533341 22 C 2.313749 6.499838 7.978151 7.767716 4.790066 23 C 7.379490 5.254589 5.111343 14.444933 4.328790 24 C 2.457352 6.731574 8.659788 5.389628 5.511433 25 C 6.437513 1.321987 1.355174 11.788154 4.084868 26 C 3.735585 7.966095 9.809866 4.831765 6.814775 27 C 2.838818 6.452299 8.555149 4.833233 5.539409 28 C 4.872911 8.810330 10.734183 3.509115 7.906574 29 C 4.221542 7.463663 9.596502 3.510561 6.832795 30 C 5.068342 8.587456 10.637975 2.595271 7.915579 31 C 6.469702 9.717112 11.783328 1.159827 9.236666 32 H 3.327570 4.962344 5.977448 10.938610 2.141267 33 H 2.953631 2.718885 4.199689 9.349409 2.163696 34 H 3.978887 3.304609 3.917324 10.979137 2.197513 35 H 2.804707 5.331901 7.108639 9.339616 2.827951 36 H 4.066923 5.511173 6.830771 11.085372 2.770619 37 H 3.275110 6.411632 7.883365 10.192935 3.500308 38 H 3.765297 1.996143 4.086641 9.639118 1.934735 39 H 5.243132 3.552169 4.839674 11.457839 2.711170 40 H 7.577122 5.915345 5.373680 15.021295 4.726319 41 H 7.552830 5.227860 5.582047 13.926095 4.710896 42 H 6.366244 3.227667 2.152016 12.879496 3.923532 43 H 3.356131 7.347524 8.724736 7.732910 5.806323 44 H 7.160551 2.101074 2.149841 11.988125 4.924128 45 H 4.091035 8.424280 10.120920 5.633837 7.123535 46 H 2.468035 5.638072 7.807840 5.651741 4.735011 47 H 5.836209 9.791440 11.655574 3.490587 8.895308 48 H 4.853907 7.547486 9.735238 3.492850 7.144985 11 12 13 14 15 11 C 0.000000 12 C 2.550008 0.000000 13 C 2.526252 2.528755 0.000000 14 C 1.532115 3.909994 3.078110 0.000000 15 C 1.507329 2.897082 3.869495 2.494696 0.000000 16 C 3.169947 3.087171 1.393689 3.847571 4.491773 17 C 3.562860 3.641473 1.394819 3.623482 4.909768 18 C 3.672238 4.402783 5.887660 4.292492 2.217508 19 C 4.449369 4.387757 2.448824 4.869616 5.830856 20 C 4.740696 4.801025 2.438337 4.686296 6.165437 21 C 4.828561 2.528759 3.455046 6.032552 5.410090 22 C 3.915560 4.544759 6.179276 4.770778 2.436449 23 C 5.074580 5.075570 2.792874 5.197091 6.527616 24 C 4.939419 5.511986 7.017436 5.350466 3.585203 25 C 5.612338 3.474294 4.081742 6.530772 6.170853 26 C 6.159587 6.691775 8.323209 6.587697 4.722709 27 C 5.221373 5.696036 7.002982 5.436116 4.123587 28 C 7.352497 7.803628 9.419785 7.672014 5.972101 29 C 6.582599 6.965240 8.270770 6.703731 5.508379 30 C 7.535454 7.923762 9.398115 7.723669 6.301569 31 C 8.916110 9.246825 10.699516 9.037519 7.718825 32 H 1.093566 2.823436 2.632581 2.150535 2.110573 33 H 2.842563 1.091703 3.462094 4.180641 2.622265 34 H 2.744914 1.089057 2.864841 4.224337 3.064519 35 H 2.166401 4.186604 3.544978 1.090471 2.752861 36 H 2.171145 4.246146 2.707709 1.092585 3.447078 37 H 2.163945 4.705923 4.019982 1.092507 2.726524 38 H 3.223697 2.422522 2.716314 3.776983 3.753581 39 H 3.747113 3.882959 2.129605 3.621569 4.933980 40 H 5.163914 5.067190 3.424239 5.653260 6.474378 41 H 5.620677 5.709983 3.422457 5.386034 7.020780 42 H 4.985392 2.864713 3.750275 6.271228 5.563178 43 H 4.950676 5.415584 7.178694 5.814336 3.496194 44 H 6.468062 4.457379 4.879956 7.254397 7.021525 45 H 6.339448 6.911465 8.605121 6.862609 4.847033 46 H 4.575704 5.048179 6.140498 4.718304 3.721260 47 H 8.288940 8.730213 10.411786 8.629137 6.866646 48 H 7.048928 7.364346 8.505938 7.056885 6.141199 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627970 6.794390 0.000000 19 C 1.383786 2.782825 7.989665 0.000000 20 C 2.755758 1.390590 8.133053 2.424285 0.000000 21 C 3.503142 4.153036 6.830214 4.224701 4.786075 22 C 6.652391 7.277872 1.367467 8.007330 8.547401 23 C 2.365087 2.384346 8.633151 1.386048 1.385025 24 C 7.896801 7.766720 1.475715 9.250555 9.139626 25 C 4.675781 4.180488 7.306994 5.288294 4.842684 26 C 9.120816 9.131341 2.510308 10.486277 10.498648 27 C 8.067674 7.524258 2.483249 9.374600 8.902689 28 C 10.308933 10.119091 3.780646 11.667216 11.499403 29 C 9.385738 8.689201 3.762904 10.674528 10.056096 30 C 10.429297 9.923374 4.269876 11.754472 11.300952 31 C 11.776652 11.142500 5.705295 13.086858 12.509677 32 H 2.753437 3.844323 4.310442 3.981221 4.814152 33 H 4.137564 4.473237 3.609991 5.461308 5.725487 34 H 2.924511 4.163911 4.685064 4.205069 5.162253 35 H 4.573156 3.832820 4.106377 5.595519 4.991226 36 H 3.389146 2.998895 5.355536 4.175111 3.850421 37 H 4.567140 4.625697 4.322653 5.534448 5.580561 38 H 3.998040 2.878844 4.908509 5.047142 4.192682 39 H 3.350037 1.083006 6.583916 3.865787 2.146103 40 H 2.151686 3.865191 8.644961 1.082420 3.409506 41 H 3.838781 2.163384 8.899939 3.399324 1.083099 42 H 3.403217 4.637626 7.079739 4.051972 5.151377 43 H 7.569223 8.314964 2.211930 8.913815 9.571535 44 H 5.560416 4.719867 8.034841 6.055924 5.273266 45 H 9.259953 9.533219 2.740588 10.625854 10.873233 46 H 7.289238 6.552375 2.671270 8.554092 7.922537 47 H 11.249158 11.154619 4.655519 12.615057 12.532636 48 H 9.710405 8.759413 4.630188 10.945415 10.094102 21 22 23 24 25 21 C 0.000000 22 C 6.879728 0.000000 23 C 4.794267 8.841032 0.000000 24 C 7.831685 2.538567 9.780701 0.000000 25 C 2.090241 7.712182 5.337715 8.008301 0.000000 26 C 8.956347 3.033329 11.088179 1.400292 9.210073 27 C 7.899081 3.763337 9.717080 1.400087 7.713734 28 C 9.984879 4.413438 12.185816 2.421514 10.026714 29 C 9.045048 4.946591 10.946906 2.421522 8.666585 30 C 10.026010 5.209402 12.123473 2.794359 9.781388 31 C 11.256995 6.620915 13.394926 4.229802 10.860542 32 H 4.832050 4.222210 4.842539 5.693605 5.970147 33 H 3.240698 3.837329 6.111862 4.603676 3.883705 34 H 2.645461 4.506839 5.150956 5.941786 4.135717 35 H 6.340955 4.877890 5.741585 4.913146 6.511716 36 H 6.021100 5.792349 4.342325 6.410442 6.494748 37 H 6.910497 4.659005 5.957929 5.393335 7.551703 38 H 3.707480 5.653490 5.091703 5.580997 3.188972 39 H 4.605858 7.257925 3.369883 7.385667 4.197531 40 H 4.711245 8.512586 2.161110 9.970312 6.014906 41 H 5.593956 9.417494 2.143793 9.809650 5.321490 42 H 1.080347 6.925079 4.875358 8.200759 3.149627 43 H 7.618105 1.079845 9.810927 2.943214 8.516119 44 H 3.134324 8.550978 5.900648 8.600375 1.080344 45 H 9.173212 2.746519 11.342641 2.161853 9.651717 46 H 7.210064 4.023728 8.801604 2.145956 6.906199 47 H 10.885145 5.077513 13.182005 3.404453 10.989036 48 H 9.312387 5.884859 11.087668 3.404658 8.695683 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805043 6.145934 8.074117 7.524362 8.389760 33 H 5.744757 4.810695 6.817074 6.047998 6.948018 34 H 7.008047 6.345505 8.214032 7.654703 8.499827 35 H 6.208003 4.753267 7.158067 5.933568 7.041444 36 H 7.668579 6.415691 8.736024 7.653724 8.731083 37 H 6.494388 5.650606 7.607804 6.897232 7.785086 38 H 6.940095 5.166851 7.779502 6.241405 7.477361 39 H 8.778618 6.965424 9.658678 8.037769 9.330821 40 H 11.148113 10.201860 12.377765 11.529008 12.553621 41 H 11.191353 9.445575 12.119482 10.520474 11.815845 42 H 9.257223 8.434497 10.368268 9.638390 10.542334 43 H 2.931364 4.299549 4.260162 5.300612 5.284872 44 H 9.805621 8.155468 10.514855 8.988989 10.142707 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261767 3.316124 0.000000 34 H 9.863783 2.595878 1.778730 0.000000 35 H 8.290714 3.058536 4.274443 4.726639 0.000000 36 H 10.018351 2.494292 4.741464 4.533668 1.776111 37 H 9.103971 2.475914 4.896142 4.856742 1.774528 38 H 8.643489 4.034869 2.566643 3.477959 3.475482 39 H 10.481059 4.297679 4.508464 4.620044 3.511428 40 H 13.912678 4.513635 6.141316 4.679871 6.473335 41 H 12.961095 5.788881 6.573287 6.162818 5.544991 42 H 11.821758 4.754468 3.634864 2.541871 6.739241 43 H 6.625170 5.158062 4.668450 5.281219 5.936029 44 H 11.126457 6.907400 4.773585 5.187332 7.119402 45 H 4.584070 6.830936 6.002460 7.062432 6.641836 46 H 4.598855 5.583474 4.264767 5.810351 3.948702 47 H 2.674809 8.949359 7.732890 9.072843 8.159119 48 H 2.675666 8.055527 6.498043 8.157929 6.177761 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975365 4.812360 0.000000 39 H 3.135346 4.678209 2.401706 0.000000 40 H 4.986885 6.192089 6.023740 4.948128 0.000000 41 H 4.510846 6.278296 4.741077 2.495396 4.297308 42 H 6.247476 7.042235 4.523979 5.261208 4.306513 43 H 6.831425 5.626110 6.641824 8.315981 9.351593 44 H 7.182078 8.308160 3.713301 4.573624 6.813159 45 H 7.950675 6.658832 7.493790 9.290985 11.200007 46 H 5.620722 5.092374 4.207779 5.937762 9.433584 47 H 9.705367 8.495268 8.826166 10.719874 13.288442 48 H 7.922208 7.343366 6.295822 8.002678 11.857127 41 42 43 44 45 41 H 0.000000 42 H 6.049622 0.000000 43 H 10.460685 7.595460 0.000000 44 H 5.553285 4.165320 9.357858 0.000000 45 H 11.635328 9.351989 2.297320 10.328866 0.000000 46 H 8.421678 7.814550 4.764750 7.318271 4.294074 47 H 13.172883 11.222027 4.718017 11.487193 2.455936 48 H 10.455779 9.999501 6.316574 8.894833 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833369 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6006130306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5584741558 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 0.000001 0.000000 Rot= 1.000000 -0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 4.88D-15 for 3611 233. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000548 -0.000003113 -0.000001987 2 9 0.000000348 -0.000001927 -0.000000551 3 9 -0.000000275 0.000001550 0.000000163 4 8 0.000000160 0.000001863 0.000000689 5 7 -0.000000148 -0.000000982 0.000002396 6 7 -0.000000033 -0.000000347 -0.000001433 7 7 0.000000748 0.000000925 0.000003513 8 7 0.000000457 -0.000000627 0.000005013 9 7 -0.000000390 0.000001642 -0.000000126 10 6 -0.000000262 0.000000161 0.000000039 11 6 0.000000070 -0.000000129 -0.000001509 12 6 0.000000175 -0.000001245 0.000001010 13 6 -0.000000329 0.000000527 0.000000313 14 6 -0.000000129 0.000000930 -0.000002540 15 6 0.000000145 -0.000000925 -0.000001283 16 6 0.000000024 -0.000000492 -0.000000181 17 6 -0.000000277 0.000001920 0.000000337 18 6 0.000000126 -0.000001480 -0.000001417 19 6 0.000000117 -0.000000213 -0.000000115 20 6 -0.000000394 0.000002292 0.000000383 21 6 0.000000078 -0.000001382 0.000003470 22 6 0.000000181 -0.000002341 -0.000001458 23 6 -0.000000172 0.000001183 0.000000150 24 6 0.000000234 -0.000000658 -0.000001127 25 6 -0.000000561 -0.000000150 0.000003869 26 6 0.000000220 -0.000001337 -0.000001476 27 6 -0.000000131 0.000000741 -0.000000555 28 6 0.000000028 -0.000000945 -0.000001138 29 6 -0.000000239 0.000001468 -0.000000341 30 6 -0.000000237 0.000000550 -0.000000612 31 6 0.000000213 0.000001306 -0.000000497 32 1 0.000000121 -0.000001183 -0.000001762 33 1 0.000000152 -0.000001151 0.000001246 34 1 0.000000370 -0.000002161 0.000000764 35 1 -0.000000306 0.000001750 -0.000002178 36 1 -0.000000216 0.000001417 -0.000002528 37 1 -0.000000117 0.000000574 -0.000003614 38 1 -0.000000067 0.000001370 0.000001626 39 1 -0.000000582 0.000002687 0.000000575 40 1 0.000000138 -0.000001054 -0.000000350 41 1 -0.000000505 0.000003413 0.000000580 42 1 0.000000400 -0.000002349 0.000002852 43 1 0.000000427 -0.000003462 -0.000001812 44 1 -0.000000107 0.000001343 0.000005256 45 1 0.000000360 -0.000002429 -0.000002031 46 1 -0.000000251 0.000001420 -0.000000283 47 1 0.000000225 -0.000001411 -0.000001522 48 1 -0.000000337 0.000002461 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005256 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000690 RMS 0.000000137 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 192 DE= 4.96D-11 DEPred=-1.96D-11 R=-2.53D+00 Trust test=-2.53D+00 RLast= 9.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00301 0.00351 0.00501 0.00568 0.00698 Eigenvalues --- 0.00989 0.01232 0.01405 0.01531 0.01781 Eigenvalues --- 0.01850 0.01940 0.02077 0.02099 0.02139 Eigenvalues --- 0.02158 0.02163 0.02195 0.02204 0.02212 Eigenvalues --- 0.02217 0.02223 0.02225 0.02251 0.02268 Eigenvalues --- 0.02279 0.02286 0.02320 0.02477 0.02517 Eigenvalues --- 0.02763 0.02872 0.03260 0.03936 0.04909 Eigenvalues --- 0.05261 0.05422 0.05616 0.05686 0.05740 Eigenvalues --- 0.05876 0.06199 0.06360 0.06558 0.07785 Eigenvalues --- 0.08487 0.08684 0.09364 0.12422 0.14388 Eigenvalues --- 0.14792 0.15379 0.15599 0.15878 0.15996 Eigenvalues --- 0.16000 0.16005 0.16006 0.16012 0.16026 Eigenvalues --- 0.16053 0.16112 0.16234 0.16363 0.17063 Eigenvalues --- 0.18077 0.19998 0.21988 0.22090 0.22772 Eigenvalues --- 0.23036 0.23293 0.23828 0.24087 0.24382 Eigenvalues --- 0.24593 0.24763 0.25000 0.25000 0.25247 Eigenvalues --- 0.25742 0.25977 0.26653 0.27800 0.28913 Eigenvalues --- 0.29374 0.29718 0.31516 0.32188 0.32703 Eigenvalues --- 0.33105 0.33903 0.34514 0.34537 0.34621 Eigenvalues --- 0.34678 0.34853 0.35065 0.35452 0.35487 Eigenvalues --- 0.35500 0.35561 0.35628 0.35660 0.35725 Eigenvalues --- 0.35898 0.36006 0.36071 0.36350 0.36844 Eigenvalues --- 0.40136 0.42200 0.42275 0.42617 0.43552 Eigenvalues --- 0.43600 0.44481 0.44891 0.46060 0.46489 Eigenvalues --- 0.46733 0.47249 0.47557 0.47882 0.48060 Eigenvalues --- 0.48444 0.49221 0.50214 0.50819 0.52387 Eigenvalues --- 0.52743 0.53616 0.55211 0.56430 0.61289 Eigenvalues --- 0.64510 0.66685 1.27968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.09488252D-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= 3.00896431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 -0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 -0.00000 0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 0.00000 0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 -0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 -0.00000 0.00000 0.00000 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0.00000 0.02490 D103 0.00963 -0.00000 0.00000 -0.00000 -0.00000 0.00963 D104 -3.11839 0.00000 0.00000 0.00000 0.00000 -3.11839 D105 3.13232 -0.00000 0.00000 -0.00000 -0.00000 3.13232 D106 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D107 -0.00762 -0.00000 0.00000 -0.00000 -0.00000 -0.00762 D108 3.13607 0.00000 0.00000 0.00000 0.00000 3.13607 D109 -0.00514 0.00000 0.00000 0.00000 0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D111 3.12309 0.00000 0.00000 -0.00000 -0.00000 3.12308 D112 -0.01174 -0.00000 0.00000 -0.00000 -0.00000 -0.01174 D113 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D116 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D117 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.088109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758886 -1.708862 2.595372 2 9 0 -3.549898 -0.981872 1.771364 3 9 0 -6.992975 -0.952902 -1.393274 4 8 0 -0.814894 0.231200 -1.270363 5 7 0 -2.111733 2.017696 0.699432 6 7 0 1.553708 -1.055945 0.250854 7 7 0 -1.843998 2.724647 -0.423023 8 7 0 -3.651478 3.571094 0.626976 9 7 0 8.626135 1.001708 -1.667491 10 6 0 -1.512632 -0.224613 -0.138023 11 6 0 -0.879754 -1.584672 0.284831 12 6 0 -1.359982 0.815573 0.999492 13 6 0 -2.998399 -0.432618 -0.467547 14 6 0 -0.817420 -2.562689 -0.892867 15 6 0 0.487350 -1.413732 0.896262 16 6 0 -3.943221 -0.796317 0.490263 17 6 0 -3.470653 -0.255247 -1.767946 18 6 0 2.655986 -0.987359 1.076718 19 6 0 -5.286856 -0.977087 0.213081 20 6 0 -4.810287 -0.426555 -2.099268 21 6 0 -3.195501 2.528520 1.301656 22 6 0 2.413459 -1.305256 2.384421 23 6 0 -5.696580 -0.784508 -1.096945 24 6 0 3.950459 -0.574591 0.500785 25 6 0 -2.794225 3.643727 -0.420087 26 6 0 5.148909 -0.723987 1.209457 27 6 0 3.985166 -0.018165 -0.783516 28 6 0 6.353266 -0.318286 0.657497 29 6 0 5.184385 0.389012 -1.346555 30 6 0 6.374176 0.241650 -0.625175 31 6 0 7.619625 0.661805 -1.202085 32 1 0 -1.533290 -2.001972 1.055960 33 1 0 -0.304798 1.077925 1.097337 34 1 0 -1.724115 0.427696 1.949758 35 1 0 -0.155895 -2.177024 -1.669252 36 1 0 -1.812398 -2.713208 -1.318432 37 1 0 -0.436365 -3.529170 -0.554807 38 1 0 -1.006734 1.179334 -1.369365 39 1 0 -2.756416 0.018050 -2.534807 40 1 0 -5.984386 -1.255961 0.992383 41 1 0 -5.164701 -0.286466 -3.113107 42 1 0 -3.603717 2.118380 2.213958 43 1 0 3.097935 -1.312010 3.219593 44 1 0 -2.863460 4.390509 -1.197690 45 1 0 5.150335 -1.171974 2.196968 46 1 0 3.058050 0.092345 -1.333317 47 1 0 7.277080 -0.438608 1.211700 48 1 0 5.203453 0.821602 -2.340403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446698 0.000000 3 F 8.750550 4.676596 0.000000 4 O 4.602666 4.266601 6.291731 0.000000 5 N 5.071713 3.494962 6.085260 2.958623 0.000000 6 N 2.560236 5.325808 8.703997 3.095338 4.804575 7 N 5.961687 4.632894 6.401384 2.827422 1.353280 8 N 7.155685 4.695683 5.976082 4.775039 2.188404 9 N 9.349481 12.806877 15.743325 9.480740 11.042480 10 C 3.851524 2.893035 5.669235 1.405986 2.467427 11 C 2.835342 3.114934 6.370764 2.391699 3.829715 12 C 3.661858 2.936380 6.370514 2.406420 1.449229 13 C 5.012730 2.370349 4.133316 2.419268 2.855180 14 C 3.921935 4.130804 6.401507 2.819278 5.019022 15 C 1.745798 4.153514 7.836427 3.015941 4.309137 16 C 5.232020 1.352905 3.587928 3.733902 3.364040 17 C 6.248242 3.613997 3.610243 2.745409 3.619514 18 C 2.534929 6.244642 9.960145 4.363563 5.648348 19 C 6.539251 2.333515 2.343459 4.864052 4.391659 20 C 7.395920 4.108375 2.353634 4.133145 4.592306 21 C 5.938541 3.559364 5.814100 4.190495 1.340958 22 C 1.716104 6.003503 10.142788 5.112770 5.861618 23 C 7.494042 3.588090 1.340451 4.989247 4.891875 24 C 3.982462 7.618110 11.112575 5.147315 6.596179 25 C 7.097028 5.173941 6.301237 4.035600 2.088803 26 C 4.707763 8.720750 12.419821 6.529076 7.777780 27 C 4.968322 8.014570 11.034723 4.831126 6.596669 28 C 6.081623 9.987677 13.517786 7.443191 8.781502 29 C 6.286883 9.374883 12.251163 6.001838 7.750613 30 C 6.760762 10.282395 13.442382 7.217971 8.770380 31 C 8.192099 11.674816 14.702786 8.445780 10.007674 32 H 2.776648 2.370467 6.075150 3.303774 4.076694 33 H 3.337920 3.902275 7.420183 2.565764 2.075214 34 H 3.338711 2.313480 6.390837 3.351786 2.059529 35 H 4.386687 4.978502 6.951281 2.528426 5.199196 36 H 4.789371 3.945030 5.471988 3.109158 5.151973 37 H 3.829592 4.646922 7.094315 3.846516 5.928548 38 H 5.213274 4.582867 6.354690 0.972400 2.490741 39 H 6.454324 4.491387 4.493804 2.326748 3.856747 40 H 6.945964 2.570733 2.607769 5.835693 5.079379 41 H 8.348582 5.191265 2.597027 4.752315 5.400484 42 H 5.815975 3.132147 5.825115 4.845562 2.128366 43 H 2.453221 6.811758 11.101079 6.152352 6.676735 44 H 8.044317 6.176484 6.755974 4.636999 3.129602 45 H 4.442049 8.712711 12.664825 7.040969 8.071817 46 H 4.895416 7.379564 10.105407 3.875944 5.879261 47 H 6.783432 10.855037 14.514988 8.490544 9.718316 48 H 7.107693 9.837698 12.361180 6.141178 8.011441 6 7 8 9 10 6 N 0.000000 7 N 5.127512 0.000000 8 N 6.974591 2.255207 0.000000 9 N 7.611387 10.683674 12.751710 0.000000 10 C 3.200746 2.981469 4.423492 10.326554 0.000000 11 C 2.490471 4.472253 5.863569 10.043050 1.558557 12 C 3.542968 2.429482 3.603141 10.337794 1.548945 13 C 4.650410 3.361986 4.201691 11.773994 1.536020 14 C 3.033253 5.406527 6.925685 10.123523 2.553372 15 C 1.296797 4.929692 6.484667 8.868315 2.546306 16 C 5.508262 4.199764 4.379279 12.879345 2.574753 17 C 5.473652 3.651656 4.517659 12.162331 2.547829 18 C 1.379048 6.023127 7.795246 6.865111 4.408486 19 C 6.841123 5.095168 4.850951 14.178276 3.864487 20 C 6.813196 4.640985 4.975585 13.519017 3.842108 21 C 6.042148 2.199896 1.322903 12.284057 3.533336 22 C 2.313750 6.499830 7.978150 7.767716 4.790063 23 C 7.379492 5.254591 5.111322 14.444938 4.328791 24 C 2.457353 6.731576 8.659797 5.389628 5.511435 25 C 6.437515 1.321988 1.355175 11.788169 4.084862 26 C 3.735584 7.966104 9.809884 4.831766 6.814778 27 C 2.838820 6.452296 8.555151 4.833234 5.539410 28 C 4.872910 8.810340 10.734203 3.509116 7.906578 29 C 4.221544 7.463663 9.596507 3.510561 6.832797 30 C 5.068342 8.587462 10.637989 2.595271 7.915583 31 C 6.469703 9.717120 11.783344 1.159827 9.236670 32 H 3.327569 4.962343 5.977442 10.938610 2.141268 33 H 2.953638 2.718883 4.199691 9.349420 2.163696 34 H 3.978893 3.304609 3.917325 10.979147 2.197512 35 H 2.804705 5.331900 7.108631 9.339614 2.827951 36 H 4.066921 5.511172 6.830760 11.085370 2.770619 37 H 3.275106 6.411631 7.883357 10.192930 3.500308 38 H 3.765295 1.996137 4.086632 9.639118 1.934735 39 H 5.243142 3.552155 4.839641 11.457848 2.711172 40 H 7.577119 5.915356 5.373681 15.021296 4.726319 41 H 7.552837 5.227851 5.582010 13.926103 4.710898 42 H 6.366250 3.227668 2.152016 12.879514 3.923527 43 H 3.356132 7.347513 8.724732 7.732909 5.806319 44 H 7.160553 2.101074 2.149842 11.988140 4.924122 45 H 4.091033 8.424292 10.120943 5.633838 7.123539 46 H 2.468038 5.638060 7.807831 5.651741 4.735010 47 H 5.836208 9.791454 11.655600 3.490587 8.895313 48 H 4.853909 7.547482 9.735238 3.492850 7.144987 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909994 3.078111 0.000000 15 C 1.507329 2.897083 3.869496 2.494696 0.000000 16 C 3.169942 3.087172 1.393689 3.847564 4.491770 17 C 3.562866 3.641470 1.394819 3.623492 4.909773 18 C 3.672237 4.402786 5.887661 4.292491 2.217508 19 C 4.449365 4.387757 2.448824 4.869611 5.830853 20 C 4.740701 4.801021 2.438337 4.686305 6.165442 21 C 4.828557 2.528758 3.455035 6.032545 5.410090 22 C 3.915560 4.544756 6.179274 4.770780 2.436449 23 C 5.074581 5.075568 2.792874 5.197093 6.527617 24 C 4.939419 5.511991 7.017439 5.350465 3.585203 25 C 5.612332 3.474294 4.081732 6.530765 6.170851 26 C 6.159585 6.691785 8.323212 6.587691 4.722708 27 C 5.221375 5.696038 7.002984 5.436119 4.123588 28 C 7.352496 7.803639 9.419789 7.672008 5.972100 29 C 6.582601 6.965244 8.270772 6.703733 5.508380 30 C 7.535454 7.923770 9.398119 7.723667 6.301569 31 C 8.916111 9.246834 10.699521 9.037517 7.718825 32 H 1.093566 2.823434 2.632582 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180642 2.622266 34 H 2.744914 1.089057 2.864839 4.224336 3.064521 35 H 2.166401 4.186605 3.544979 1.090471 2.752861 36 H 2.171145 4.246145 2.707709 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726523 38 H 3.223696 2.422517 2.716320 3.776987 3.753577 39 H 3.747123 3.882955 2.129605 3.621586 4.933989 40 H 5.163908 5.067191 3.424239 5.653251 6.474373 41 H 5.620684 5.709978 3.422457 5.386047 7.020786 42 H 4.985388 2.864713 3.750263 6.271221 5.563179 43 H 4.950675 5.415578 7.178692 5.814339 3.496194 44 H 6.468056 4.457379 4.879946 7.254389 7.021522 45 H 6.339445 6.911477 8.605123 6.862599 4.847031 46 H 4.575707 5.048175 6.140498 4.718313 3.721262 47 H 8.288939 8.730226 10.411790 8.629129 6.866645 48 H 7.048930 7.364347 8.505941 7.056891 6.141201 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627968 6.794395 0.000000 19 C 1.383786 2.782825 7.989663 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503139 4.153014 6.830219 4.224695 4.786051 22 C 6.652386 7.277874 1.367467 8.007326 8.547403 23 C 2.365087 2.384347 8.633152 1.386048 1.385025 24 C 7.896801 7.766725 1.475716 9.250555 9.139631 25 C 4.675780 4.180464 7.306996 5.288292 4.842660 26 C 9.120817 9.131346 2.510308 10.486277 10.498653 27 C 8.067674 7.524264 2.483249 9.374600 8.902695 28 C 10.308934 10.119097 3.780646 11.667217 11.499408 29 C 9.385739 8.689207 3.762904 10.674529 10.056102 30 C 10.429298 9.923380 4.269876 11.754474 11.300958 31 C 11.776654 11.142506 5.705296 13.086861 12.509684 32 H 2.753431 3.844328 4.310441 3.981217 4.814157 33 H 4.137565 4.473235 3.609995 5.461308 5.725485 34 H 2.924511 4.163907 4.685068 4.205067 5.162248 35 H 4.573150 3.832830 4.106377 5.595515 4.991235 36 H 3.389138 2.998906 5.355535 4.175105 3.850431 37 H 4.567132 4.625708 4.322651 5.534441 5.580570 38 H 3.998046 2.878851 4.908503 5.047151 4.192691 39 H 3.350037 1.083006 6.583924 3.865787 2.146102 40 H 2.151686 3.865191 8.644958 1.082420 3.409506 41 H 3.838781 2.163384 8.899945 3.399324 1.083099 42 H 3.403211 4.637604 7.079746 4.051960 5.151351 43 H 7.569218 8.314965 2.211930 8.913810 9.571535 44 H 5.560417 4.719844 8.034842 6.055924 5.273243 45 H 9.259952 9.533224 2.740588 10.625853 10.873237 46 H 7.289237 6.552380 2.671270 8.554092 7.922542 47 H 11.249160 11.154626 4.655520 12.615058 12.532642 48 H 9.710406 8.759419 4.630188 10.945417 10.094109 21 22 23 24 25 21 C 0.000000 22 C 6.879727 0.000000 23 C 4.794250 8.841031 0.000000 24 C 7.831694 2.538567 9.780703 0.000000 25 C 2.090242 7.712178 5.337702 8.008307 0.000000 26 C 8.956365 3.033331 11.088182 1.400292 9.210088 27 C 7.899084 3.763335 9.717084 1.400087 7.713734 28 C 9.984898 4.413439 12.185820 2.421514 10.026731 29 C 9.045054 4.946590 10.946910 2.421522 8.666587 30 C 10.026024 5.209401 12.123477 2.794358 9.781399 31 C 11.257011 6.620915 13.394931 4.229802 10.860556 32 H 4.832045 4.222210 4.842540 5.693605 5.970141 33 H 3.240700 3.837324 6.111861 4.603683 3.883705 34 H 2.645462 4.506837 5.150952 5.941792 4.135717 35 H 6.340950 4.877892 5.741587 4.913145 6.511709 36 H 6.021091 5.792351 4.342327 6.410441 6.494739 37 H 6.910491 4.659008 5.957931 5.393332 7.551696 38 H 3.707473 5.653479 5.091713 5.580993 3.188963 39 H 4.605833 7.257930 3.369882 7.385676 4.197500 40 H 4.711245 8.512580 2.161110 9.970310 6.014910 41 H 5.593928 9.417498 2.143793 9.809657 5.321459 42 H 1.080347 6.925081 4.875337 8.200770 3.149627 43 H 7.618102 1.079845 9.810925 2.943213 8.516112 44 H 3.134324 8.550973 5.900637 8.600380 1.080344 45 H 9.173233 2.746523 11.342643 2.161853 9.651735 46 H 7.210058 4.023725 8.801607 2.145956 6.906189 47 H 10.885169 5.077515 13.182008 3.404453 10.989058 48 H 9.312389 5.884858 11.087673 3.404658 8.695681 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805041 6.145935 8.074115 7.524363 8.389760 33 H 5.744769 4.810698 6.817087 6.048003 6.948028 34 H 7.008058 6.345508 8.214044 7.654708 8.499836 35 H 6.207997 4.753271 7.158061 5.933571 7.041442 36 H 7.668573 6.415695 8.736018 7.653727 8.731082 37 H 6.494379 5.650610 7.607795 6.897234 7.785082 38 H 6.940093 5.166845 7.779501 6.241401 7.477359 39 H 8.778627 6.965433 9.658687 8.037778 9.330830 40 H 11.148111 10.201859 12.377764 11.529008 12.553621 41 H 11.191359 9.445583 12.119489 10.520482 11.815853 42 H 9.257242 8.434502 10.368289 9.638397 10.542350 43 H 2.931367 4.299546 4.260164 5.300609 5.284871 44 H 9.805636 8.155466 10.514871 8.988991 10.142718 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261778 3.316122 0.000000 34 H 9.863793 2.595876 1.778730 0.000000 35 H 8.290712 3.058536 4.274445 4.726639 0.000000 36 H 10.018349 2.494292 4.741464 4.533667 1.776111 37 H 9.103967 2.475914 4.896143 4.856741 1.774527 38 H 8.643489 4.034869 2.566635 3.477955 3.475486 39 H 10.481069 4.297688 4.508462 4.620040 3.511445 40 H 13.912680 4.513627 6.141316 4.679869 6.473328 41 H 12.961104 5.788888 6.573284 6.162812 5.545003 42 H 11.821776 4.754463 3.634867 2.541873 6.739236 43 H 6.625169 5.158062 4.668442 5.281215 5.936031 44 H 11.126470 6.907394 4.773585 5.187333 7.119394 45 H 4.584071 6.830933 6.002475 7.062445 6.641827 46 H 4.598856 5.583477 4.264762 5.810349 3.948713 47 H 2.674809 8.949357 7.732906 9.072857 8.159111 48 H 2.675666 8.055529 6.498045 8.157931 6.177768 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975371 4.812363 0.000000 39 H 3.135364 4.678226 2.401712 0.000000 40 H 4.986875 6.192077 6.023748 4.948128 0.000000 41 H 4.510861 6.278310 4.741086 2.495395 4.297308 42 H 6.247466 7.042229 4.523973 5.261185 4.306507 43 H 6.831427 5.626115 6.641810 8.315985 9.351586 44 H 7.182068 8.308153 3.713293 4.573591 6.813166 45 H 7.950666 6.658818 7.493789 9.290993 11.200004 46 H 5.620731 5.092385 4.207769 5.937770 9.433582 47 H 9.705359 8.495255 8.826167 10.719883 13.288441 48 H 7.922214 7.343372 6.295817 8.002687 11.857128 41 42 43 44 45 41 H 0.000000 42 H 6.049593 0.000000 43 H 10.460687 7.595460 0.000000 44 H 5.553253 4.165320 9.357850 0.000000 45 H 11.635333 9.352013 2.297328 10.328884 0.000000 46 H 8.421685 7.814546 4.764745 7.318258 4.294074 47 H 13.172890 11.222053 4.718021 11.487215 2.455937 48 H 10.455788 9.999504 6.316571 8.894829 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479676 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833378 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6010027501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5588638444 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 -0.000001 -0.000000 Rot= 1.000000 0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1458 489. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000396 -0.000002849 -0.000001864 2 9 0.000000262 -0.000001860 -0.000000373 3 9 -0.000000227 0.000001550 0.000000158 4 8 -0.000000218 0.000001317 0.000000434 5 7 0.000000121 -0.000000778 0.000002737 6 7 -0.000000019 -0.000000202 -0.000001250 7 7 -0.000000137 0.000000304 0.000003149 8 7 0.000000241 -0.000000625 0.000004548 9 7 -0.000000179 0.000001728 -0.000000191 10 6 0.000000035 0.000000149 0.000000093 11 6 0.000000030 -0.000000337 -0.000001468 12 6 0.000000151 -0.000001123 0.000001184 13 6 -0.000000058 0.000000509 0.000000113 14 6 -0.000000162 0.000000951 -0.000002534 15 6 0.000000148 -0.000001005 -0.000001531 16 6 0.000000061 -0.000000514 -0.000000167 17 6 -0.000000286 0.000001874 0.000000322 18 6 0.000000139 -0.000001193 -0.000001401 19 6 -0.000000009 -0.000000153 -0.000000141 20 6 -0.000000318 0.000002252 0.000000390 21 6 0.000000221 -0.000001343 0.000003279 22 6 0.000000387 -0.000002710 -0.000001679 23 6 -0.000000143 0.000001221 0.000000166 24 6 0.000000057 -0.000000610 -0.000001146 25 6 -0.000000048 0.000000573 0.000004578 26 6 0.000000237 -0.000001351 -0.000001455 27 6 -0.000000098 0.000000756 -0.000000603 28 6 0.000000116 -0.000000690 -0.000001330 29 6 -0.000000068 0.000001320 -0.000000251 30 6 -0.000000000 0.000000626 -0.000000683 31 6 -0.000000453 0.000001087 -0.000000252 32 1 0.000000141 -0.000001150 -0.000001821 33 1 0.000000199 -0.000001206 0.000001308 34 1 0.000000312 -0.000002094 0.000000845 35 1 -0.000000279 0.000001777 -0.000002227 36 1 -0.000000231 0.000001417 -0.000002549 37 1 -0.000000122 0.000000579 -0.000003642 38 1 -0.000000209 0.000001456 0.000001513 39 1 -0.000000363 0.000002708 0.000000551 40 1 0.000000147 -0.000000999 -0.000000314 41 1 -0.000000475 0.000003347 0.000000591 42 1 0.000000403 -0.000002364 0.000002958 43 1 0.000000510 -0.000003568 -0.000001796 44 1 -0.000000124 0.000001283 0.000005291 45 1 0.000000324 -0.000002418 -0.000001936 46 1 -0.000000198 0.000001331 -0.000000296 47 1 0.000000153 -0.000001366 -0.000001485 48 1 -0.000000365 0.000002392 0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005291 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000643 RMS 0.000000096 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -5.46D-12 DEPred=-2.09D-11 R= 2.61D-01 Trust test= 2.61D-01 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00301 0.00351 0.00501 0.00568 0.00698 Eigenvalues --- 0.00989 0.01232 0.01405 0.01531 0.01781 Eigenvalues --- 0.01850 0.01940 0.02077 0.02099 0.02139 Eigenvalues --- 0.02158 0.02163 0.02195 0.02204 0.02212 Eigenvalues --- 0.02217 0.02223 0.02225 0.02251 0.02268 Eigenvalues --- 0.02279 0.02286 0.02320 0.02477 0.02517 Eigenvalues --- 0.02763 0.02872 0.03260 0.03936 0.04909 Eigenvalues --- 0.05261 0.05422 0.05616 0.05686 0.05740 Eigenvalues --- 0.05876 0.06199 0.06360 0.06558 0.07785 Eigenvalues --- 0.08487 0.08684 0.09364 0.12422 0.14388 Eigenvalues --- 0.14792 0.15379 0.15599 0.15878 0.15996 Eigenvalues --- 0.16000 0.16005 0.16006 0.16012 0.16026 Eigenvalues --- 0.16053 0.16112 0.16234 0.16363 0.17063 Eigenvalues --- 0.18077 0.19998 0.21988 0.22090 0.22772 Eigenvalues --- 0.23036 0.23293 0.23828 0.24087 0.24382 Eigenvalues --- 0.24593 0.24763 0.25000 0.25000 0.25247 Eigenvalues --- 0.25742 0.25977 0.26653 0.27800 0.28913 Eigenvalues --- 0.29374 0.29718 0.31516 0.32188 0.32703 Eigenvalues --- 0.33105 0.33903 0.34514 0.34537 0.34621 Eigenvalues --- 0.34678 0.34853 0.35065 0.35452 0.35487 Eigenvalues --- 0.35500 0.35561 0.35628 0.35660 0.35725 Eigenvalues --- 0.35898 0.36006 0.36071 0.36350 0.36844 Eigenvalues --- 0.40136 0.42200 0.42275 0.42617 0.43552 Eigenvalues --- 0.43600 0.44481 0.44891 0.46060 0.46489 Eigenvalues --- 0.46733 0.47249 0.47557 0.47882 0.48060 Eigenvalues --- 0.48444 0.49221 0.50214 0.50819 0.52387 Eigenvalues --- 0.52743 0.53616 0.55211 0.56430 0.61289 Eigenvalues --- 0.64510 0.66685 1.27968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.94592301D-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= 3.00896443D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 -0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 -0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 0.00000 0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 -0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 -0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 -0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 -0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 -0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 -0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 -0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A15 1.94445 0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 -0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 0.00000 0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 -0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87472 -0.00000 0.00000 -0.00000 -0.00000 1.87471 A21 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A23 1.87827 -0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 -0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 -0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 -0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18366 0.00000 0.00000 0.00000 0.00000 2.18366 A39 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A40 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13251 0.00000 0.00000 0.00000 0.00000 2.13251 A43 2.05890 -0.00000 0.00000 -0.00000 -0.00000 2.05890 A44 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A45 2.00355 0.00000 0.00000 -0.00000 -0.00000 2.00355 A46 2.07296 0.00000 0.00000 -0.00000 -0.00000 2.07296 A47 2.20659 -0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 A49 2.11199 -0.00000 0.00000 -0.00000 -0.00000 2.11199 A50 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A51 2.06676 -0.00000 0.00000 -0.00000 -0.00000 2.06676 A52 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A53 2.09606 0.00000 0.00000 -0.00000 -0.00000 2.09606 A54 1.92810 0.00000 0.00000 -0.00000 -0.00000 1.92810 A55 2.14125 -0.00000 0.00000 0.00000 0.00000 2.14125 A56 2.21382 -0.00000 0.00000 0.00000 0.00000 2.21382 A57 1.92114 0.00000 0.00000 0.00000 0.00000 1.92114 A58 2.11133 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09460 A78 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A79 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A80 2.09408 0.00000 0.00000 -0.00000 -0.00000 2.09408 A81 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A82 2.09249 -0.00000 0.00000 0.00000 0.00000 2.09249 A83 2.09412 -0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.14068 0.00000 0.00000 0.00001 0.00001 3.14069 D3 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D4 3.12241 -0.00000 0.00000 0.00000 0.00000 3.12241 D5 -2.83878 0.00000 0.00000 -0.00002 -0.00002 -2.83879 D6 -0.75326 -0.00000 0.00000 -0.00002 -0.00002 -0.75327 D7 1.36095 0.00000 0.00000 -0.00002 -0.00002 1.36094 D8 3.03682 0.00000 0.00000 0.00002 0.00002 3.03684 D9 0.01047 0.00000 0.00000 -0.00001 -0.00001 0.01047 D10 -1.02959 0.00000 0.00000 0.00002 0.00002 -1.02957 D11 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0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-6.295391D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758875 -1.708919 2.595348 2 9 0 -3.549893 -0.981819 1.771374 3 9 0 -6.992990 -0.952880 -1.393243 4 8 0 -0.814899 0.231181 -1.270389 5 7 0 -2.111704 2.017687 0.699421 6 7 0 1.553700 -1.055962 0.250842 7 7 0 -1.843997 2.724625 -0.423048 8 7 0 -3.651409 3.571127 0.627025 9 7 0 8.626116 1.001782 -1.667450 10 6 0 -1.512630 -0.224625 -0.138043 11 6 0 -0.879762 -1.584691 0.284806 12 6 0 -1.359957 0.815559 0.999470 13 6 0 -2.998403 -0.432619 -0.467552 14 6 0 -0.817430 -2.562703 -0.892896 15 6 0 0.487342 -1.413761 0.896242 16 6 0 -3.943223 -0.796285 0.490273 17 6 0 -3.470662 -0.255275 -1.767952 18 6 0 2.655976 -0.987383 1.076710 19 6 0 -5.286862 -0.977046 0.213102 20 6 0 -4.810301 -0.426577 -2.099262 21 6 0 -3.195430 2.528544 1.301691 22 6 0 2.413447 -1.305301 2.384408 23 6 0 -5.696591 -0.784494 -1.096926 24 6 0 3.950448 -0.574598 0.500787 25 6 0 -2.794202 3.643730 -0.420077 26 6 0 5.148890 -0.723941 1.209483 27 6 0 3.985161 -0.018204 -0.783528 28 6 0 6.353245 -0.318220 0.657533 29 6 0 5.184378 0.388991 -1.346557 30 6 0 6.374161 0.241683 -0.625154 31 6 0 7.619608 0.661860 -1.202053 32 1 0 -1.533302 -2.001990 1.055932 33 1 0 -0.304769 1.077903 1.097298 34 1 0 -1.724079 0.427685 1.949740 35 1 0 -0.155900 -2.177039 -1.669277 36 1 0 -1.812408 -2.713213 -1.318464 37 1 0 -0.436383 -3.529187 -0.554839 38 1 0 -1.006744 1.179314 -1.369396 39 1 0 -2.756427 0.017996 -2.534824 40 1 0 -5.984390 -1.255893 0.992416 41 1 0 -5.164718 -0.286509 -3.113103 42 1 0 -3.603619 2.118419 2.214012 43 1 0 3.097919 -1.312068 3.219582 44 1 0 -2.863451 4.390509 -1.197682 45 1 0 5.150313 -1.171899 2.197007 46 1 0 3.058052 0.092265 -1.333348 47 1 0 7.277053 -0.438499 1.211755 48 1 0 5.203451 0.821555 -2.340417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446694 0.000000 3 F 8.750535 4.676596 0.000000 4 O 4.602681 4.266601 6.291733 0.000000 5 N 5.071720 3.494926 6.085266 2.958624 0.000000 6 N 2.560235 5.325803 8.703997 3.095343 4.804552 7 N 5.961708 4.632850 6.401363 2.827418 1.353279 8 N 7.155682 4.695653 5.976143 4.775061 2.188404 9 N 9.349482 12.806849 15.743327 9.480730 11.042414 10 C 3.851530 2.893036 5.669235 1.405986 2.467427 11 C 2.835342 3.114954 6.370761 2.391700 3.829714 12 C 3.661866 2.936363 6.370519 2.406417 1.449229 13 C 5.012727 2.370349 4.133316 2.419269 2.855181 14 C 3.921929 4.130845 6.401517 2.819273 5.019022 15 C 1.745798 4.153516 7.836422 3.015950 4.309131 16 C 5.232013 1.352905 3.587928 3.733902 3.364022 17 C 6.248236 3.613997 3.610243 2.745412 3.619537 18 C 2.534929 6.244630 9.960141 4.363571 5.648324 19 C 6.539240 2.333515 2.343459 4.864053 4.391646 20 C 7.395909 4.108375 2.353634 4.133147 4.592328 21 C 5.938532 3.559339 5.814159 4.190513 1.340958 22 C 1.716104 6.003489 10.142776 5.112782 5.861606 23 C 7.494030 3.588090 1.340451 4.989248 4.891880 24 C 3.982463 7.618093 11.112573 5.147318 6.596141 25 C 7.097041 5.173899 6.301246 4.035611 2.088802 26 C 4.707764 8.720726 12.419817 6.529074 7.777719 27 C 4.968324 8.014557 11.034726 4.831129 6.596647 28 C 6.081624 9.987650 13.517783 7.443186 8.781434 29 C 6.286885 9.374866 12.251167 6.001836 7.750580 30 C 6.760763 10.282371 13.442383 7.217966 8.770324 31 C 8.192100 11.674789 14.702787 8.445772 10.007612 32 H 2.776647 2.370495 6.075136 3.303774 4.076696 33 H 3.337943 3.902264 7.420187 2.565758 2.075214 34 H 3.338703 2.313464 6.390847 3.351784 2.059529 35 H 4.386681 4.978536 6.951299 2.528422 5.199194 36 H 4.789366 3.945083 5.472001 3.109147 5.151975 37 H 3.829582 4.646967 7.094320 3.846513 5.928548 38 H 5.213300 4.582853 6.354680 0.972400 2.490744 39 H 6.454319 4.491387 4.493804 2.326751 3.856782 40 H 6.945952 2.570733 2.607769 5.835693 5.079357 41 H 8.348570 5.191265 2.597027 4.752318 5.400514 42 H 5.815951 3.132139 5.825204 4.845583 2.128366 43 H 2.453220 6.811739 11.101064 6.152367 6.676725 44 H 8.044335 6.176439 6.755971 4.637009 3.129602 45 H 4.442049 8.712685 12.664820 7.040968 8.071748 46 H 4.895419 7.379559 10.105412 3.875953 5.879266 47 H 6.783432 10.855005 14.514983 8.490537 9.718235 48 H 7.107695 9.837683 12.361187 6.141176 8.011419 6 7 8 9 10 6 N 0.000000 7 N 5.127506 0.000000 8 N 6.974570 2.255207 0.000000 9 N 7.611387 10.683632 12.751618 0.000000 10 C 3.200740 2.981461 4.423510 10.326535 0.000000 11 C 2.490471 4.472249 5.863582 10.043050 1.558558 12 C 3.542941 2.429483 3.603141 10.337736 1.548944 13 C 4.650407 3.361967 4.201725 11.773983 1.536020 14 C 3.033260 5.406518 6.925710 10.123539 2.553373 15 C 1.296796 4.929696 6.484662 8.868314 2.546306 16 C 5.508260 4.199728 4.379286 12.879328 2.574754 17 C 5.473651 3.651659 4.517735 12.162332 2.547829 18 C 1.379048 6.023125 7.795212 6.865112 4.408481 19 C 6.841121 5.095132 4.850970 14.178264 3.864487 20 C 6.813195 4.640983 4.975671 13.519022 3.842108 21 C 6.042119 2.199896 1.322903 12.283963 3.533354 22 C 2.313750 6.499842 7.978122 7.767718 4.790063 23 C 7.379492 5.254570 5.111380 14.444937 4.328792 24 C 2.457353 6.731563 8.659746 5.389628 5.511425 25 C 6.437506 1.321988 1.355175 11.788107 4.084867 26 C 3.735588 7.966068 9.809798 4.831765 6.814763 27 C 2.838814 6.452298 8.555125 4.833234 5.539402 28 C 4.872914 8.810297 10.734107 3.509115 7.906560 29 C 4.221540 7.463653 9.596466 3.510561 6.832785 30 C 5.068342 8.587431 10.637914 2.595271 7.915567 31 C 6.469702 9.717081 11.783259 1.159827 9.236652 32 H 3.327570 4.962338 5.977455 10.938611 2.141268 33 H 2.953603 2.718891 4.199682 9.349349 2.163695 34 H 3.978856 3.304609 3.917322 10.979079 2.197512 35 H 2.804711 5.331892 7.108656 9.339631 2.827952 36 H 4.066927 5.511157 6.830797 11.085385 2.770619 37 H 3.275118 6.411624 7.883379 10.192961 3.500309 38 H 3.765303 1.996135 4.086651 9.639105 1.934734 39 H 5.243140 3.552178 4.839734 11.457855 2.711172 40 H 7.577118 5.915313 5.373680 15.021281 4.726319 41 H 7.552836 5.227860 5.582116 13.926116 4.710898 42 H 6.366213 3.227668 2.152016 12.879403 3.923551 43 H 3.356132 7.347529 8.724700 7.732912 5.806320 44 H 7.160551 2.101074 2.149841 11.988090 4.924125 45 H 4.091041 8.424248 10.120843 5.633837 7.123524 46 H 2.468027 5.638089 7.807842 5.651741 4.735009 47 H 5.836213 9.791399 11.655484 3.490587 8.895293 48 H 4.853903 7.547483 9.735215 3.492850 7.144977 11 12 13 14 15 11 C 0.000000 12 C 2.550005 0.000000 13 C 2.526252 2.528756 0.000000 14 C 1.532115 3.909992 3.078119 0.000000 15 C 1.507330 2.897073 3.869494 2.494697 0.000000 16 C 3.169952 3.087165 1.393689 3.847592 4.491769 17 C 3.562854 3.641481 1.394819 3.623478 4.909767 18 C 3.672238 4.402758 5.887657 4.292497 2.217508 19 C 4.449371 4.387754 2.448824 4.869636 5.830851 20 C 4.740690 4.801032 2.438337 4.686296 6.165435 21 C 4.828568 2.528758 3.455073 6.032569 5.410080 22 C 3.915560 4.544742 6.179269 4.770781 2.436449 23 C 5.074578 5.075573 2.792875 5.197102 6.527612 24 C 4.939419 5.511952 7.017433 5.350474 3.585203 25 C 5.612336 3.474295 4.081736 6.530773 6.170854 26 C 6.159591 6.691730 8.323202 6.587718 4.722712 27 C 5.221369 5.696010 7.002981 5.436113 4.123584 28 C 7.352500 7.803580 9.419778 7.672035 5.972103 29 C 6.582595 6.965208 8.270767 6.703731 5.508377 30 C 7.535454 7.923718 9.398110 7.723681 6.301570 31 C 8.916110 9.246778 10.699510 9.037533 7.718825 32 H 1.093567 2.823441 2.632575 2.150535 2.110572 33 H 2.842563 1.091703 3.462094 4.180634 2.622260 34 H 2.744910 1.089057 2.864844 4.224336 3.064500 35 H 2.166401 4.186598 3.544992 1.090471 2.752860 36 H 2.171145 4.246147 2.707720 1.092585 3.447078 37 H 2.163945 4.705920 4.019988 1.092507 2.726524 38 H 3.223698 2.422520 2.716312 3.776981 3.753591 39 H 3.747104 3.882971 2.129605 3.621552 4.933981 40 H 5.163918 5.067184 3.424239 5.653285 6.474372 41 H 5.620669 5.709993 3.422457 5.386028 7.020778 42 H 4.985404 2.864713 3.750316 6.271254 5.563162 43 H 4.950675 5.415566 7.178686 5.814338 3.496194 44 H 6.468060 4.457380 4.879944 7.254395 7.021529 45 H 6.339457 6.911418 8.605113 6.862638 4.847039 46 H 4.575694 5.048167 6.140500 4.718285 3.721254 47 H 8.288946 8.730159 10.411777 8.629164 6.866649 48 H 7.048921 7.364319 8.505937 7.056878 6.141195 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627960 6.794394 0.000000 19 C 1.383786 2.782824 7.989656 0.000000 20 C 2.755757 1.390590 8.133055 2.424285 0.000000 21 C 3.503153 4.153084 6.830177 4.224722 4.786129 22 C 6.652375 7.277870 1.367467 8.007314 8.547396 23 C 2.365087 2.384347 8.633147 1.386047 1.385025 24 C 7.896790 7.766725 1.475716 9.250547 9.139632 25 C 4.675759 4.180503 7.306984 5.288274 4.842697 26 C 9.120802 9.131345 2.510309 10.486265 10.498652 27 C 8.067667 7.524267 2.483250 9.374596 8.902700 28 C 10.308917 10.119096 3.780646 11.667204 11.499409 29 C 9.385730 8.689211 3.762905 10.674524 10.056109 30 C 10.429284 9.923381 4.269877 11.754464 11.300962 31 C 11.776638 11.142507 5.705296 13.086850 12.509688 32 H 2.753437 3.844307 4.310442 3.981216 4.814135 33 H 4.137560 4.473243 3.609964 5.461306 5.725493 34 H 2.924509 4.163920 4.685027 4.205069 5.162262 35 H 4.573177 3.832827 4.106382 5.595543 4.991237 36 H 3.389176 2.998885 5.355540 4.175141 3.850417 37 H 4.567159 4.625689 4.322662 5.534465 5.580555 38 H 3.998033 2.878851 4.908516 5.047137 4.192688 39 H 3.350037 1.083006 6.583925 3.865787 2.146103 40 H 2.151686 3.865191 8.644948 1.082420 3.409506 41 H 3.838781 2.163385 8.899945 3.399324 1.083099 42 H 3.403250 4.637687 7.079688 4.052018 5.151448 43 H 7.569204 8.314961 2.211930 8.913794 9.571528 44 H 5.560389 4.719875 8.034840 6.055896 5.273271 45 H 9.259937 9.533222 2.740589 10.625839 10.873236 46 H 7.289236 6.552387 2.671270 8.554093 7.922549 47 H 11.249140 11.154623 4.655520 12.615043 12.532642 48 H 9.710399 8.759425 4.630188 10.945414 10.094117 21 22 23 24 25 21 C 0.000000 22 C 6.879691 0.000000 23 C 4.794308 8.841020 0.000000 24 C 7.831635 2.538568 9.780700 0.000000 25 C 2.090242 7.712176 5.337710 8.008282 0.000000 26 C 8.956274 3.033328 11.088176 1.400292 9.210034 27 C 7.899048 3.763340 9.717085 1.400087 7.713729 28 C 9.984799 4.413438 12.185815 2.421515 10.026668 29 C 9.045004 4.946594 10.946912 2.421522 8.666570 30 C 10.025943 5.209403 12.123476 2.794359 9.781352 31 C 11.256922 6.620917 13.394930 4.229802 10.860500 32 H 4.832060 4.222209 4.842527 5.693606 5.970144 33 H 3.240688 3.837318 6.111864 4.603635 3.883706 34 H 2.645459 4.506805 5.150962 5.941741 4.135716 35 H 6.340970 4.877892 5.741605 4.913154 6.511719 36 H 6.021128 5.792351 4.342340 6.410449 6.494747 37 H 6.910511 4.659010 5.957935 5.393350 7.551703 38 H 3.707489 5.653500 5.091704 5.580999 3.188974 39 H 4.605912 7.257930 3.369882 7.385680 4.197562 40 H 4.711254 8.512565 2.161110 9.970300 6.014877 41 H 5.594017 9.417492 2.143793 9.809661 5.321514 42 H 1.080347 6.925025 4.875423 8.200695 3.149627 43 H 7.618061 1.079845 9.810912 2.943215 8.516111 44 H 3.134324 8.550981 5.900634 8.600366 1.080344 45 H 9.173129 2.746516 11.342637 2.161853 9.651670 46 H 7.210057 4.023732 8.801612 2.145956 6.906217 47 H 10.885051 5.077512 13.182002 3.404453 10.988979 48 H 9.312355 5.884863 11.087677 3.404658 8.695678 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805048 6.145930 8.074121 7.524359 8.389761 33 H 5.744704 4.810661 6.817016 6.047956 6.947965 34 H 7.007990 6.345470 8.213972 7.654662 8.499774 35 H 6.208023 4.753263 7.158088 5.933568 7.041456 36 H 7.668598 6.415687 8.736043 7.653723 8.731094 37 H 6.494422 5.650606 7.607838 6.897238 7.785108 38 H 6.940089 5.166857 7.779492 6.241405 7.477353 39 H 8.778630 6.965440 9.658691 8.037786 9.330836 40 H 11.148095 10.201853 12.377747 11.529000 12.553607 41 H 11.191364 9.445592 12.119496 10.520494 11.815863 42 H 9.257133 8.434452 10.368171 9.638333 10.542253 43 H 2.931361 4.299555 4.260161 5.300617 5.284875 44 H 9.805593 8.155474 10.514820 8.988985 10.142683 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156872 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261710 3.316133 0.000000 34 H 9.863727 2.595883 1.778730 0.000000 35 H 8.290728 3.058536 4.274429 4.726633 0.000000 36 H 10.018363 2.494293 4.741460 4.533675 1.776111 37 H 9.103996 2.475913 4.896137 4.856739 1.774528 38 H 8.643478 4.034870 2.566638 3.477957 3.475481 39 H 10.481075 4.297662 4.508474 4.620055 3.511423 40 H 13.912665 4.513633 6.141311 4.679868 6.473362 41 H 12.961115 5.788861 6.573295 6.162829 5.544998 42 H 11.821670 4.754486 3.634850 2.541868 6.739263 43 H 6.625173 5.158060 4.668441 5.281184 5.936031 44 H 11.126426 6.907395 4.773588 5.187332 7.119404 45 H 4.584070 6.830945 6.002407 7.062370 6.641864 46 H 4.598855 5.583466 4.264749 5.810331 3.948680 47 H 2.674809 8.949366 7.732827 9.072776 8.159146 48 H 2.675666 8.055522 6.498006 8.157895 6.177753 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975356 4.812359 0.000000 39 H 3.135316 4.678189 2.401723 0.000000 40 H 4.986921 6.192112 6.023732 4.948127 0.000000 41 H 4.510832 6.278283 4.741086 2.495395 4.297308 42 H 6.247519 7.042257 4.523990 5.261270 4.306548 43 H 6.831427 5.626115 6.641835 8.315986 9.351566 44 H 7.182071 8.308158 3.713302 4.573650 6.813123 45 H 7.950703 6.658876 7.493783 9.290996 11.199987 46 H 5.620704 5.092354 4.207795 5.937779 9.433582 47 H 9.705393 8.495311 8.826152 10.719886 13.288421 48 H 7.922200 7.343363 6.295824 8.002697 11.857123 41 42 43 44 45 41 H 0.000000 42 H 6.049700 0.000000 43 H 10.460682 7.595395 0.000000 44 H 5.553302 4.165320 9.357859 0.000000 45 H 11.635337 9.351888 2.297309 10.328829 0.000000 46 H 8.421695 7.814532 4.764757 7.318299 4.294074 47 H 13.172896 11.221915 4.718014 11.487146 2.455936 48 H 10.455802 9.999458 6.316581 8.894840 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833366 0.0627954 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6013822021 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5592433627 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000002 0.000002 0.000003 Rot= 1.000000 -0.000002 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1604 720. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.89D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000371 -0.000002551 -0.000001871 2 9 0.000000258 -0.000001912 -0.000000365 3 9 -0.000000258 0.000001545 0.000000159 4 8 -0.000000426 0.000000970 0.000000206 5 7 0.000000416 -0.000000400 0.000003303 6 7 0.000000083 -0.000000135 -0.000001290 7 7 -0.000000373 0.000000311 0.000003205 8 7 -0.000000301 -0.000000785 0.000004120 9 7 -0.000000171 0.000001697 -0.000000220 10 6 0.000000057 0.000000155 0.000000191 11 6 0.000000046 -0.000000413 -0.000001463 12 6 0.000000055 -0.000001029 0.000001276 13 6 0.000000134 0.000000360 -0.000000036 14 6 -0.000000185 0.000000974 -0.000002493 15 6 -0.000000014 -0.000001318 -0.000001452 16 6 0.000000049 -0.000000628 -0.000000205 17 6 -0.000000262 0.000001898 0.000000366 18 6 0.000000232 -0.000001083 -0.000001290 19 6 -0.000000014 -0.000000235 -0.000000112 20 6 -0.000000323 0.000002325 0.000000375 21 6 0.000000293 -0.000001570 0.000003030 22 6 0.000000398 -0.000002782 -0.000001817 23 6 -0.000000109 0.000001229 0.000000188 24 6 0.000000035 -0.000000610 -0.000001144 25 6 0.000000338 0.000000910 0.000004803 26 6 0.000000150 -0.000001337 -0.000001445 27 6 -0.000000078 0.000000714 -0.000000563 28 6 0.000000177 -0.000000841 -0.000001214 29 6 -0.000000251 0.000001413 -0.000000351 30 6 -0.000000112 0.000000575 -0.000000642 31 6 -0.000000256 0.000001167 -0.000000318 32 1 0.000000151 -0.000001082 -0.000001854 33 1 0.000000205 -0.000001259 0.000001285 34 1 0.000000389 -0.000001985 0.000000843 35 1 -0.000000276 0.000001767 -0.000002255 36 1 -0.000000255 0.000001415 -0.000002569 37 1 -0.000000135 0.000000563 -0.000003628 38 1 -0.000000230 0.000001474 0.000001489 39 1 -0.000000247 0.000002884 0.000000582 40 1 0.000000148 -0.000001058 -0.000000319 41 1 -0.000000477 0.000003404 0.000000596 42 1 0.000000421 -0.000002386 0.000002992 43 1 0.000000492 -0.000003584 -0.000001792 44 1 -0.000000156 0.000001247 0.000005273 45 1 0.000000360 -0.000002474 -0.000001984 46 1 -0.000000159 0.000001451 -0.000000250 47 1 0.000000178 -0.000001471 -0.000001519 48 1 -0.000000369 0.000002478 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005273 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000534 RMS 0.000000111 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 2.50D-11 DEPred=-6.30D-11 R=-3.97D-01 Trust test=-3.97D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00301 0.00351 0.00501 0.00568 0.00698 Eigenvalues --- 0.00989 0.01232 0.01405 0.01531 0.01781 Eigenvalues --- 0.01850 0.01940 0.02077 0.02099 0.02139 Eigenvalues --- 0.02158 0.02163 0.02195 0.02204 0.02212 Eigenvalues --- 0.02217 0.02223 0.02225 0.02251 0.02268 Eigenvalues --- 0.02279 0.02286 0.02320 0.02477 0.02517 Eigenvalues --- 0.02763 0.02872 0.03260 0.03936 0.04909 Eigenvalues --- 0.05261 0.05422 0.05616 0.05686 0.05740 Eigenvalues --- 0.05876 0.06199 0.06360 0.06558 0.07785 Eigenvalues --- 0.08487 0.08684 0.09364 0.12422 0.14388 Eigenvalues --- 0.14792 0.15379 0.15599 0.15878 0.15996 Eigenvalues --- 0.16000 0.16005 0.16006 0.16012 0.16026 Eigenvalues --- 0.16053 0.16112 0.16234 0.16363 0.17063 Eigenvalues --- 0.18077 0.19998 0.21988 0.22090 0.22772 Eigenvalues --- 0.23036 0.23293 0.23828 0.24087 0.24382 Eigenvalues --- 0.24593 0.24763 0.25000 0.25000 0.25247 Eigenvalues --- 0.25742 0.25977 0.26653 0.27800 0.28913 Eigenvalues --- 0.29374 0.29718 0.31516 0.32188 0.32703 Eigenvalues --- 0.33105 0.33903 0.34514 0.34537 0.34621 Eigenvalues --- 0.34678 0.34853 0.35065 0.35452 0.35487 Eigenvalues --- 0.35500 0.35561 0.35628 0.35660 0.35725 Eigenvalues --- 0.35898 0.36006 0.36071 0.36350 0.36844 Eigenvalues --- 0.40136 0.42200 0.42275 0.42617 0.43552 Eigenvalues --- 0.43600 0.44481 0.44891 0.46060 0.46489 Eigenvalues --- 0.46733 0.47249 0.47557 0.47882 0.48060 Eigenvalues --- 0.48444 0.49221 0.50214 0.50819 0.52387 Eigenvalues --- 0.52743 0.53616 0.55211 0.56430 0.61289 Eigenvalues --- 0.64510 0.66685 1.27968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.68904249D-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: 0.47569 0.52431 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 -0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 0.00000 -0.00000 2.65693 R6 1.83757 0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 -0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 -0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 0.00000 -0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 -0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 0.00000 0.00000 -0.00000 0.00000 2.61925 R35 2.04548 0.00000 0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 0.00000 -0.00000 0.00000 0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 0.00000 -0.00000 0.00000 -0.00000 2.64617 R41 2.64578 0.00000 -0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 -0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 0.00000 0.00000 -0.00000 0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 0.00000 0.00000 -0.00000 0.00000 2.64407 R50 2.04862 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.609865D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758882 -1.708899 2.595359 2 9 0 -3.549898 -0.981840 1.771370 3 9 0 -6.992982 -0.952888 -1.393260 4 8 0 -0.814898 0.231187 -1.270377 5 7 0 -2.111715 2.017692 0.699427 6 7 0 1.553702 -1.055952 0.250850 7 7 0 -1.843992 2.724638 -0.423034 8 7 0 -3.651443 3.571109 0.626997 9 7 0 8.626121 1.001754 -1.667470 10 6 0 -1.512631 -0.224620 -0.138032 11 6 0 -0.879759 -1.584683 0.284820 12 6 0 -1.359967 0.815566 0.999481 13 6 0 -2.998400 -0.432619 -0.467549 14 6 0 -0.817428 -2.562699 -0.892879 15 6 0 0.487345 -1.413749 0.896253 16 6 0 -3.943223 -0.796299 0.490269 17 6 0 -3.470656 -0.255262 -1.767949 18 6 0 2.655981 -0.987373 1.076714 19 6 0 -5.286860 -0.977063 0.213091 20 6 0 -4.810292 -0.426567 -2.099266 21 6 0 -3.195465 2.528530 1.301671 22 6 0 2.413455 -1.305288 2.384413 23 6 0 -5.696584 -0.784499 -1.096936 24 6 0 3.950452 -0.574595 0.500786 25 6 0 -2.794208 3.643731 -0.420082 26 6 0 5.148899 -0.723962 1.209470 27 6 0 3.985161 -0.018186 -0.783522 28 6 0 6.353254 -0.318248 0.657515 29 6 0 5.184379 0.389003 -1.346556 30 6 0 6.374166 0.241671 -0.625165 31 6 0 7.619613 0.661839 -1.202069 32 1 0 -1.533297 -2.001980 1.055948 33 1 0 -0.304780 1.077913 1.097315 34 1 0 -1.724093 0.427692 1.949750 35 1 0 -0.155900 -2.177036 -1.669262 36 1 0 -1.812406 -2.713212 -1.318445 37 1 0 -0.436378 -3.529181 -0.554820 38 1 0 -1.006739 1.179320 -1.369383 39 1 0 -2.756418 0.018021 -2.534814 40 1 0 -5.984390 -1.255921 0.992399 41 1 0 -5.164706 -0.286489 -3.113107 42 1 0 -3.603669 2.118397 2.213980 43 1 0 3.097930 -1.312054 3.219585 44 1 0 -2.863449 4.390512 -1.197685 45 1 0 5.150324 -1.171933 2.196988 46 1 0 3.058049 0.092302 -1.333333 47 1 0 7.277065 -0.438547 1.211728 48 1 0 5.203448 0.821580 -2.340410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446702 0.000000 3 F 8.750544 4.676596 0.000000 4 O 4.602677 4.266601 6.291729 0.000000 5 N 5.071722 3.494943 6.085265 2.958626 0.000000 6 N 2.560235 5.325806 8.703995 3.095339 4.804560 7 N 5.961703 4.632872 6.401377 2.827424 1.353280 8 N 7.155690 4.695663 5.976109 4.775050 2.188404 9 N 9.349482 12.806862 15.743322 9.480732 11.042438 10 C 3.851530 2.893036 5.669234 1.405986 2.467428 11 C 2.835342 3.114946 6.370762 2.391700 3.829715 12 C 3.661867 2.936372 6.370518 2.406420 1.449229 13 C 5.012731 2.370349 4.133316 2.419267 2.855183 14 C 3.921930 4.130826 6.401510 2.819274 5.019023 15 C 1.745798 4.153517 7.836425 3.015947 4.309134 16 C 5.232020 1.352905 3.587928 3.733901 3.364033 17 C 6.248240 3.613997 3.610243 2.745407 3.619529 18 C 2.534929 6.244638 9.960142 4.363567 5.648335 19 C 6.539249 2.333515 2.343459 4.864051 4.391654 20 C 7.395916 4.108375 2.353634 4.133143 4.592320 21 C 5.938543 3.559345 5.814126 4.190504 1.340958 22 C 1.716104 6.003500 10.142783 5.112779 5.861616 23 C 7.494038 3.588090 1.340451 4.989245 4.891880 24 C 3.982462 7.618102 11.112572 5.147316 6.596156 25 C 7.097040 5.173918 6.301244 4.035608 2.088803 26 C 4.707763 8.720739 12.419818 6.529075 7.777745 27 C 4.968323 8.014563 11.034721 4.831126 6.596653 28 C 6.081623 9.987664 13.517782 7.443187 8.781461 29 C 6.286884 9.374874 12.251161 6.001835 7.750590 30 C 6.760763 10.282383 13.442379 7.217966 8.770345 31 C 8.192099 11.674802 14.702783 8.445774 10.007635 32 H 2.776647 2.370484 6.075143 3.303774 4.076695 33 H 3.337938 3.902271 7.420185 2.565762 2.075214 34 H 3.338712 2.313474 6.390845 3.351786 2.059529 35 H 4.386682 4.978521 6.951288 2.528423 5.199197 36 H 4.789367 3.945058 5.471992 3.109150 5.151975 37 H 3.829583 4.646946 7.094316 3.846514 5.928549 38 H 5.213291 4.582860 6.354682 0.972400 2.490746 39 H 6.454322 4.491387 4.493804 2.326745 3.856766 40 H 6.945962 2.570733 2.607769 5.835692 5.079370 41 H 8.348577 5.191265 2.597027 4.752313 5.400502 42 H 5.815969 3.132134 5.825153 4.845571 2.128366 43 H 2.453220 6.811754 11.101074 6.152364 6.676737 44 H 8.044332 6.176460 6.755976 4.637007 3.129602 45 H 4.442049 8.712700 12.664823 7.040968 8.071778 46 H 4.895418 7.379561 10.105406 3.875947 5.879259 47 H 6.783432 10.855022 14.514984 8.490539 9.718269 48 H 7.107694 9.837689 12.361178 6.141174 8.011423 6 7 8 9 10 6 N 0.000000 7 N 5.127505 0.000000 8 N 6.974577 2.255207 0.000000 9 N 7.611387 10.683643 12.751656 0.000000 10 C 3.200741 2.981467 4.423499 10.326541 0.000000 11 C 2.490471 4.472253 5.863575 10.043050 1.558557 12 C 3.542950 2.429482 3.603141 10.337758 1.548945 13 C 4.650406 3.361980 4.201706 11.773985 1.536019 14 C 3.033259 5.406525 6.925696 10.123534 2.553373 15 C 1.296797 4.929695 6.484665 8.868315 2.546306 16 C 5.508260 4.199748 4.379279 12.879334 2.574754 17 C 5.473648 3.651662 4.517695 12.162327 2.547828 18 C 1.379048 6.023124 7.795229 6.865111 4.408483 19 C 6.841121 5.095153 4.850956 14.178267 3.864487 20 C 6.813192 4.640989 4.975626 13.519014 3.842107 21 C 6.042129 2.199896 1.322903 12.284003 3.533343 22 C 2.313749 6.499840 7.978142 7.767717 4.790065 23 C 7.379490 5.254584 5.111348 14.444933 4.328791 24 C 2.457353 6.731565 8.659769 5.389628 5.511429 25 C 6.437507 1.321988 1.355175 11.788127 4.084866 26 C 3.735586 7.966080 9.809838 4.831765 6.814769 27 C 2.838816 6.452291 8.555135 4.833233 5.539403 28 C 4.872912 8.810311 10.734151 3.509115 7.906567 29 C 4.221541 7.463650 9.596481 3.510561 6.832788 30 C 5.068342 8.587438 10.637946 2.595271 7.915572 31 C 6.469702 9.717091 11.783295 1.159827 9.236658 32 H 3.327570 4.962342 5.977447 10.938611 2.141267 33 H 2.953615 2.718886 4.199688 9.349376 2.163695 34 H 3.978870 3.304609 3.917324 10.979106 2.197513 35 H 2.804710 5.331899 7.108643 9.339625 2.827952 36 H 4.066926 5.511168 6.830776 11.085380 2.770619 37 H 3.275117 6.411630 7.883366 10.192952 3.500308 38 H 3.765296 1.996141 4.086643 9.639106 1.934735 39 H 5.243137 3.552171 4.839686 11.457845 2.711171 40 H 7.577119 5.915336 5.373675 15.021286 4.726319 41 H 7.552833 5.227860 5.582061 13.926103 4.710897 42 H 6.366228 3.227668 2.152016 12.879454 3.923536 43 H 3.356131 7.347527 8.724726 7.732911 5.806323 44 H 7.160548 2.101074 2.149841 11.988102 4.924126 45 H 4.091038 8.424265 10.120890 5.633837 7.123531 46 H 2.468032 5.638070 7.807834 5.651741 4.735007 47 H 5.836211 9.791418 11.655537 3.490587 8.895301 48 H 4.853905 7.547475 9.735220 3.492850 7.144978 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526252 2.528756 0.000000 14 C 1.532115 3.909993 3.078114 0.000000 15 C 1.507329 2.897078 3.869495 2.494696 0.000000 16 C 3.169948 3.087170 1.393689 3.847578 4.491770 17 C 3.562859 3.641476 1.394819 3.623483 4.909769 18 C 3.672238 4.402771 5.887658 4.292495 2.217508 19 C 4.449369 4.387758 2.448824 4.869623 5.830853 20 C 4.740695 4.801028 2.438337 4.686298 6.165437 21 C 4.828561 2.528758 3.455051 6.032555 5.410085 22 C 3.915560 4.544752 6.179273 4.770779 2.436449 23 C 5.074579 5.075572 2.792874 5.197095 6.527614 24 C 4.939419 5.511968 7.017434 5.350471 3.585204 25 C 5.612335 3.474294 4.081736 6.530771 6.170853 26 C 6.159589 6.691754 8.323206 6.587707 4.722710 27 C 5.221372 5.696019 7.002980 5.436117 4.123586 28 C 7.352498 7.803605 9.419781 7.672024 5.972102 29 C 6.582598 6.965221 8.270767 6.703734 5.508378 30 C 7.535454 7.923738 9.398111 7.723677 6.301570 31 C 8.916110 9.246800 10.699512 9.037528 7.718825 32 H 1.093567 2.823438 2.632578 2.150535 2.110572 33 H 2.842563 1.091703 3.462094 4.180638 2.622263 34 H 2.744912 1.089057 2.864843 4.224336 3.064510 35 H 2.166401 4.186602 3.544985 1.090471 2.752860 36 H 2.171145 4.246146 2.707713 1.092585 3.447078 37 H 2.163945 4.705922 4.019984 1.092507 2.726524 38 H 3.223697 2.422520 2.716315 3.776983 3.753585 39 H 3.747112 3.882962 2.129605 3.621567 4.933983 40 H 5.163914 5.067189 3.424239 5.653268 6.474374 41 H 5.620675 5.709986 3.422457 5.386035 7.020781 42 H 4.985393 2.864713 3.750284 6.271233 5.563170 43 H 4.950675 5.415577 7.178691 5.814336 3.496194 44 H 6.468059 4.457379 4.879948 7.254395 7.021526 45 H 6.339452 6.911444 8.605118 6.862621 4.847036 46 H 4.575700 5.048167 6.140496 4.718300 3.721258 47 H 8.288943 8.730187 10.411782 8.629149 6.866647 48 H 7.048925 7.364328 8.505935 7.056886 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627964 6.794392 0.000000 19 C 1.383786 2.782825 7.989660 0.000000 20 C 2.755757 1.390590 8.133054 2.424285 0.000000 21 C 3.503142 4.153047 6.830198 4.224704 4.786087 22 C 6.652383 7.277872 1.367467 8.007323 8.547400 23 C 2.365087 2.384347 8.633149 1.386047 1.385025 24 C 7.896795 7.766722 1.475716 9.250550 9.139629 25 C 4.675771 4.180487 7.306989 5.288285 4.842683 26 C 9.120809 9.131343 2.510309 10.486271 10.498650 27 C 8.067669 7.524261 2.483249 9.374596 8.902694 28 C 10.308925 10.119093 3.780646 11.667210 11.499405 29 C 9.385732 8.689204 3.762904 10.674524 10.056101 30 C 10.429289 9.923377 4.269876 11.754467 11.300956 31 C 11.776644 11.142502 5.705296 13.086853 12.509681 32 H 2.753434 3.844317 4.310442 3.981217 4.814145 33 H 4.137564 4.473238 3.609977 5.461308 5.725489 34 H 2.924513 4.163915 4.685045 4.205071 5.162258 35 H 4.573164 3.832827 4.106380 5.595529 4.991234 36 H 3.389156 2.998893 5.355538 4.175122 3.850421 37 H 4.567145 4.625696 4.322658 5.534452 5.580560 38 H 3.998039 2.878848 4.908509 5.047143 4.192686 39 H 3.350037 1.083006 6.583921 3.865787 2.146103 40 H 2.151686 3.865191 8.644954 1.082420 3.409506 41 H 3.838781 2.163384 8.899943 3.399324 1.083099 42 H 3.403223 4.637640 7.079718 4.051982 5.151395 43 H 7.569215 8.314964 2.211930 8.913805 9.571533 44 H 5.560405 4.719864 8.034839 6.055912 5.273262 45 H 9.259945 9.533221 2.740588 10.625847 10.873235 46 H 7.289234 6.552379 2.671270 8.554091 7.922541 47 H 11.249149 11.154621 4.655520 12.615050 12.532638 48 H 9.710400 8.759416 4.630188 10.945412 10.094108 21 22 23 24 25 21 C 0.000000 22 C 6.879715 0.000000 23 C 4.794276 8.841027 0.000000 24 C 7.831662 2.538568 9.780700 0.000000 25 C 2.090241 7.712181 5.337709 8.008290 0.000000 26 C 8.956317 3.033329 11.088177 1.400292 9.210056 27 C 7.899062 3.763338 9.717081 1.400087 7.713726 28 C 9.984844 4.413439 12.185815 2.421514 10.026692 29 C 9.045024 4.946592 10.946907 2.421522 8.666571 30 C 10.025979 5.209402 12.123473 2.794359 9.781367 31 C 11.256960 6.620916 13.394927 4.229802 10.860518 32 H 4.832050 4.222210 4.842534 5.693606 5.970144 33 H 3.240696 3.837326 6.111863 4.603654 3.883705 34 H 2.645461 4.506823 5.150960 5.941762 4.135717 35 H 6.340959 4.877890 5.741594 4.913151 6.511717 36 H 6.021106 5.792350 4.342331 6.410446 6.494745 37 H 6.910498 4.659006 5.957931 5.393345 7.551701 38 H 3.707482 5.653494 5.091706 5.580994 3.188972 39 H 4.605870 7.257929 3.369883 7.385673 4.197535 40 H 4.711245 8.512576 2.161110 9.970305 6.014894 41 H 5.593970 9.417495 2.143793 9.809655 5.321492 42 H 1.080347 6.925060 4.875374 8.200731 3.149627 43 H 7.618091 1.079845 9.810921 2.943214 8.516119 44 H 3.134324 8.550981 5.900639 8.600368 1.080344 45 H 9.173179 2.746519 11.342639 2.161853 9.651698 46 H 7.210054 4.023729 8.801606 2.145956 6.906199 47 H 10.885106 5.077513 13.182003 3.404453 10.989010 48 H 9.312367 5.884861 11.087670 3.404658 8.695672 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805046 6.145932 8.074119 7.524361 8.389761 33 H 5.744732 4.810674 6.817045 6.047973 6.947990 34 H 7.008019 6.345484 8.214002 7.654679 8.499799 35 H 6.208012 4.753268 7.158077 5.933571 7.041451 36 H 7.668588 6.415692 8.736033 7.653726 8.731090 37 H 6.494405 5.650612 7.607822 6.897241 7.785100 38 H 6.940089 5.166848 7.779493 6.241399 7.477352 39 H 8.778624 6.965431 9.658684 8.037776 9.330827 40 H 11.148104 10.201855 12.377756 11.529002 12.553613 41 H 11.191358 9.445583 12.119489 10.520482 11.815853 42 H 9.257186 8.434475 10.368228 9.638362 10.542298 43 H 2.931363 4.299552 4.260162 5.300614 5.284873 44 H 9.805608 8.155465 10.514837 8.988980 10.142691 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261737 3.316128 0.000000 34 H 9.863753 2.595880 1.778730 0.000000 35 H 8.290722 3.058536 4.274437 4.726636 0.000000 36 H 10.018358 2.494293 4.741462 4.533671 1.776111 37 H 9.103987 2.475913 4.896140 4.856740 1.774528 38 H 8.643479 4.034869 2.566638 3.477957 3.475483 39 H 10.481065 4.297674 4.508466 4.620048 3.511431 40 H 13.912670 4.513632 6.141315 4.679872 6.473345 41 H 12.961104 5.788874 6.573289 6.162823 5.544998 42 H 11.821718 4.754470 3.634861 2.541871 6.739246 43 H 6.625172 5.158061 4.668449 5.281203 5.936028 44 H 11.126437 6.907396 4.773586 5.187332 7.119402 45 H 4.584070 6.830940 6.002437 7.062403 6.641847 46 H 4.598855 5.583471 4.264751 5.810335 3.948697 47 H 2.674809 8.949362 7.732860 9.072811 8.159131 48 H 2.675666 8.055525 6.498018 8.157907 6.177762 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975362 4.812360 0.000000 39 H 3.135338 4.678206 2.401713 0.000000 40 H 4.986898 6.192095 6.023739 4.948128 0.000000 41 H 4.510843 6.278294 4.741083 2.495396 4.297308 42 H 6.247487 7.042239 4.523981 5.261223 4.306520 43 H 6.831425 5.626111 6.641828 8.315985 9.351580 44 H 7.182072 8.308158 3.713301 4.573625 6.813145 45 H 7.950687 6.658852 7.493785 9.290991 11.199998 46 H 5.620718 5.092372 4.207779 5.937769 9.433581 47 H 9.705379 8.495288 8.826156 10.719880 13.288432 48 H 7.922208 7.343371 6.295815 8.002685 11.857123 41 42 43 44 45 41 H 0.000000 42 H 6.049642 0.000000 43 H 10.460685 7.595438 0.000000 44 H 5.553284 4.165320 9.357862 0.000000 45 H 11.635333 9.351950 2.297316 10.328850 0.000000 46 H 8.421685 7.814536 4.764753 7.318274 4.294074 47 H 13.172889 11.221981 4.718016 11.487171 2.455936 48 H 10.455788 9.999476 6.316577 8.894826 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833369 0.0627953 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6011877885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5590489099 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2510 2034. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3139 2908. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000401 -0.000002947 -0.000001858 2 9 0.000000317 -0.000001938 -0.000000386 3 9 -0.000000184 0.000001542 0.000000180 4 8 -0.000000144 0.000001409 0.000000510 5 7 0.000000001 -0.000000782 0.000002638 6 7 -0.000000019 -0.000000321 -0.000001279 7 7 0.000000097 0.000000607 0.000002960 8 7 0.000000412 -0.000000710 0.000004793 9 7 -0.000000369 0.000001666 -0.000000098 10 6 0.000000050 0.000000123 -0.000000068 11 6 0.000000023 -0.000000309 -0.000001450 12 6 0.000000238 -0.000001283 0.000001153 13 6 -0.000000005 0.000000564 0.000000150 14 6 -0.000000154 0.000000948 -0.000002540 15 6 0.000000274 -0.000000927 -0.000001503 16 6 -0.000000013 -0.000000496 -0.000000019 17 6 -0.000000392 0.000001896 0.000000191 18 6 0.000000088 -0.000001245 -0.000001512 19 6 -0.000000037 -0.000000197 -0.000000162 20 6 -0.000000328 0.000002284 0.000000432 21 6 -0.000000083 -0.000001142 0.000003426 22 6 0.000000328 -0.000002582 -0.000001590 23 6 -0.000000172 0.000001258 0.000000076 24 6 0.000000151 -0.000000618 -0.000001093 25 6 -0.000000125 0.000000213 0.000004406 26 6 0.000000165 -0.000001378 -0.000001469 27 6 -0.000000160 0.000000734 -0.000000553 28 6 0.000000048 -0.000000865 -0.000001036 29 6 -0.000000304 0.000001380 -0.000000395 30 6 -0.000000252 0.000000551 -0.000000588 31 6 0.000000229 0.000001304 -0.000000570 32 1 0.000000113 -0.000001145 -0.000001786 33 1 0.000000226 -0.000001169 0.000001303 34 1 0.000000283 -0.000002136 0.000000883 35 1 -0.000000288 0.000001772 -0.000002210 36 1 -0.000000233 0.000001422 -0.000002538 37 1 -0.000000129 0.000000588 -0.000003628 38 1 -0.000000189 0.000001458 0.000001579 39 1 -0.000000404 0.000002690 0.000000556 40 1 0.000000148 -0.000001021 -0.000000308 41 1 -0.000000467 0.000003371 0.000000618 42 1 0.000000451 -0.000002342 0.000002932 43 1 0.000000489 -0.000003514 -0.000001778 44 1 -0.000000129 0.000001270 0.000005276 45 1 0.000000348 -0.000002389 -0.000001988 46 1 -0.000000191 0.000001341 -0.000000303 47 1 0.000000227 -0.000001359 -0.000001483 48 1 -0.000000335 0.000002424 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005276 RMS 0.000001449 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 0.000000097 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -9.50D-11 DEPred=-5.61D-11 R= 1.69D+00 Trust test= 1.69D+00 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00301 0.00351 0.00501 0.00568 0.00698 Eigenvalues --- 0.00989 0.01232 0.01405 0.01531 0.01781 Eigenvalues --- 0.01850 0.01940 0.02077 0.02099 0.02139 Eigenvalues --- 0.02158 0.02163 0.02195 0.02204 0.02212 Eigenvalues --- 0.02217 0.02223 0.02225 0.02251 0.02268 Eigenvalues --- 0.02279 0.02286 0.02320 0.02477 0.02517 Eigenvalues --- 0.02763 0.02872 0.03260 0.03936 0.04909 Eigenvalues --- 0.05261 0.05422 0.05616 0.05686 0.05740 Eigenvalues --- 0.05876 0.06199 0.06360 0.06558 0.07785 Eigenvalues --- 0.08487 0.08684 0.09364 0.12422 0.14388 Eigenvalues --- 0.14792 0.15379 0.15599 0.15878 0.15996 Eigenvalues --- 0.16000 0.16005 0.16006 0.16012 0.16026 Eigenvalues --- 0.16053 0.16112 0.16234 0.16363 0.17063 Eigenvalues --- 0.18077 0.19998 0.21988 0.22090 0.22772 Eigenvalues --- 0.23036 0.23293 0.23828 0.24087 0.24382 Eigenvalues --- 0.24593 0.24763 0.25000 0.25000 0.25247 Eigenvalues --- 0.25742 0.25977 0.26653 0.27800 0.28913 Eigenvalues --- 0.29374 0.29718 0.31516 0.32188 0.32703 Eigenvalues --- 0.33105 0.33903 0.34514 0.34537 0.34621 Eigenvalues --- 0.34678 0.34853 0.35065 0.35452 0.35487 Eigenvalues --- 0.35500 0.35561 0.35628 0.35660 0.35725 Eigenvalues --- 0.35898 0.36006 0.36071 0.36350 0.36844 Eigenvalues --- 0.40136 0.42200 0.42275 0.42617 0.43552 Eigenvalues --- 0.43600 0.44481 0.44891 0.46060 0.46489 Eigenvalues --- 0.46733 0.47249 0.47557 0.47882 0.48060 Eigenvalues --- 0.48444 0.49221 0.50214 0.50819 0.52387 Eigenvalues --- 0.52743 0.53616 0.55211 0.56430 0.61289 Eigenvalues --- 0.64510 0.66685 1.27968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.87987481D-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: 0.54385 0.45615 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 0.00000 0.00000 2.53308 R5 2.65693 -0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 0.00000 1.83757 R7 2.55733 0.00000 -0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 -0.00000 0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 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-0.00000 0.00000 -0.00000 -0.00241 D99 -0.00193 0.00000 -0.00000 0.00000 0.00000 -0.00193 D100 3.13912 -0.00000 -0.00000 0.00000 -0.00000 3.13912 D101 -3.13027 0.00000 0.00000 0.00000 0.00000 -3.13027 D102 0.02490 0.00000 -0.00000 0.00000 -0.00000 0.02490 D103 0.00963 0.00000 0.00000 -0.00000 0.00000 0.00963 D104 -3.11839 -0.00000 -0.00000 -0.00000 -0.00000 -3.11839 D105 3.13232 -0.00000 -0.00000 -0.00000 -0.00000 3.13232 D106 -0.00718 -0.00000 -0.00000 0.00000 -0.00000 -0.00718 D107 -0.00762 -0.00000 0.00000 -0.00000 -0.00000 -0.00762 D108 3.13607 -0.00000 -0.00000 0.00000 0.00000 3.13607 D109 -0.00514 -0.00000 -0.00000 0.00000 0.00000 -0.00514 D110 -3.13997 -0.00000 -0.00000 0.00000 -0.00000 -3.13997 D111 3.12309 0.00000 0.00000 0.00000 0.00000 3.12309 D112 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D113 0.00116 -0.00000 -0.00000 0.00000 -0.00000 0.00116 D114 -3.13860 -0.00000 -0.00000 0.00000 0.00000 -3.13859 D115 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 0.00000 -0.00000 -0.00000 -0.00000 0.00087 D117 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 0.00000 -0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 0.00000 0.00000 -0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 -0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.539049D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758878 -1.708912 2.595353 2 9 0 -3.549892 -0.981836 1.771371 3 9 0 -6.992988 -0.952876 -1.393246 4 8 0 -0.814899 0.231179 -1.270387 5 7 0 -2.111706 2.017689 0.699421 6 7 0 1.553701 -1.055958 0.250846 7 7 0 -1.843994 2.724629 -0.423046 8 7 0 -3.651425 3.571116 0.627007 9 7 0 8.626117 1.001775 -1.667456 10 6 0 -1.512630 -0.224625 -0.138039 11 6 0 -0.879761 -1.584689 0.284813 12 6 0 -1.359958 0.815562 0.999472 13 6 0 -2.998401 -0.432620 -0.467551 14 6 0 -0.817431 -2.562704 -0.892887 15 6 0 0.487343 -1.413758 0.896247 16 6 0 -3.943221 -0.796295 0.490271 17 6 0 -3.470660 -0.255264 -1.767949 18 6 0 2.655978 -0.987379 1.076712 19 6 0 -5.286860 -0.977055 0.213099 20 6 0 -4.810298 -0.426564 -2.099261 21 6 0 -3.195444 2.528537 1.301679 22 6 0 2.413451 -1.305298 2.384410 23 6 0 -5.696589 -0.784491 -1.096928 24 6 0 3.950449 -0.574596 0.500787 25 6 0 -2.794205 3.643727 -0.420084 26 6 0 5.148893 -0.723949 1.209478 27 6 0 3.985161 -0.018195 -0.783525 28 6 0 6.353248 -0.318231 0.657526 29 6 0 5.184378 0.388998 -1.346556 30 6 0 6.374162 0.241680 -0.625158 31 6 0 7.619610 0.661854 -1.202058 32 1 0 -1.533300 -2.001986 1.055940 33 1 0 -0.304771 1.077906 1.097301 34 1 0 -1.724081 0.427689 1.949744 35 1 0 -0.155900 -2.177043 -1.669269 36 1 0 -1.812409 -2.713214 -1.318455 37 1 0 -0.436385 -3.529188 -0.554828 38 1 0 -1.006741 1.179312 -1.369394 39 1 0 -2.756425 0.018015 -2.534818 40 1 0 -5.984389 -1.255909 0.992410 41 1 0 -5.164716 -0.286487 -3.113100 42 1 0 -3.603638 2.118410 2.213996 43 1 0 3.097924 -1.312065 3.219583 44 1 0 -2.863452 4.390505 -1.197690 45 1 0 5.150318 -1.171913 2.196999 46 1 0 3.058050 0.092282 -1.333340 47 1 0 7.277058 -0.438518 1.211744 48 1 0 5.203449 0.821569 -2.340412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446694 0.000000 3 F 8.750539 4.676596 0.000000 4 O 4.602681 4.266601 6.291729 0.000000 5 N 5.071722 3.494940 6.085263 2.958627 0.000000 6 N 2.560235 5.325801 8.703996 3.095341 4.804553 7 N 5.961708 4.632864 6.401364 2.827422 1.353280 8 N 7.155686 4.695662 5.976117 4.775056 2.188404 9 N 9.349482 12.806852 15.743325 9.480732 11.042420 10 C 3.851530 2.893036 5.669234 1.405986 2.467429 11 C 2.835342 3.114946 6.370762 2.391700 3.829715 12 C 3.661867 2.936371 6.370517 2.406419 1.449229 13 C 5.012728 2.370349 4.133316 2.419267 2.855182 14 C 3.921929 4.130831 6.401516 2.819272 5.019024 15 C 1.745797 4.153513 7.836424 3.015949 4.309133 16 C 5.232015 1.352905 3.587928 3.733901 3.364030 17 C 6.248239 3.613997 3.610243 2.745408 3.619529 18 C 2.534929 6.244630 9.960141 4.363570 5.648326 19 C 6.539243 2.333515 2.343459 4.864051 4.391651 20 C 7.395914 4.108375 2.353634 4.133143 4.592319 21 C 5.938537 3.559348 5.814138 4.190510 1.340958 22 C 1.716103 6.003491 10.142779 5.112782 5.861610 23 C 7.494034 3.588090 1.340451 4.989245 4.891878 24 C 3.982462 7.618094 11.112573 5.147317 6.596145 25 C 7.097042 5.173913 6.301237 4.035611 2.088803 26 C 4.707763 8.720728 12.419817 6.529075 7.777727 27 C 4.968324 8.014557 11.034724 4.831128 6.596646 28 C 6.081623 9.987653 13.517783 7.443187 8.781442 29 C 6.286885 9.374867 12.251165 6.001836 7.750580 30 C 6.760763 10.282373 13.442382 7.217966 8.770330 31 C 8.192100 11.674792 14.702786 8.445773 10.007618 32 H 2.776646 2.370483 6.075140 3.303774 4.076695 33 H 3.337943 3.902271 7.420185 2.565760 2.075214 34 H 3.338706 2.313474 6.390847 3.351786 2.059529 35 H 4.386681 4.978525 6.951297 2.528422 5.199197 36 H 4.789366 3.945066 5.471999 3.109146 5.151975 37 H 3.829582 4.646950 7.094320 3.846513 5.928549 38 H 5.213297 4.582858 6.354679 0.972400 2.490747 39 H 6.454322 4.491387 4.493805 2.326746 3.856768 40 H 6.945954 2.570733 2.607768 5.835692 5.079366 41 H 8.348575 5.191265 2.597027 4.752313 5.400502 42 H 5.815958 3.132144 5.825177 4.845579 2.128366 43 H 2.453220 6.811742 11.101068 6.152367 6.676730 44 H 8.044335 6.176453 6.755962 4.637009 3.129602 45 H 4.442048 8.712688 12.664821 7.040969 8.071759 46 H 4.895419 7.379557 10.105410 3.875950 5.879259 47 H 6.783432 10.855009 14.514983 8.490538 9.718247 48 H 7.107695 9.837684 12.361183 6.141175 8.011416 6 7 8 9 10 6 N 0.000000 7 N 5.127504 0.000000 8 N 6.974571 2.255207 0.000000 9 N 7.611387 10.683634 12.751632 0.000000 10 C 3.200739 2.981464 4.423504 10.326537 0.000000 11 C 2.490471 4.472251 5.863578 10.043051 1.558557 12 C 3.542942 2.429483 3.603141 10.337741 1.548944 13 C 4.650406 3.361971 4.201713 11.773983 1.536019 14 C 3.033262 5.406521 6.925702 10.123541 2.553373 15 C 1.296797 4.929697 6.484663 8.868315 2.546306 16 C 5.508258 4.199739 4.379283 12.879329 2.574754 17 C 5.473651 3.651653 4.517707 12.162330 2.547828 18 C 1.379047 6.023124 7.795219 6.865112 4.408481 19 C 6.841120 5.095141 4.850961 14.178265 3.864487 20 C 6.813195 4.640977 4.975638 13.519019 3.842107 21 C 6.042121 2.199896 1.322903 12.283977 3.533349 22 C 2.313749 6.499843 7.978132 7.767717 4.790064 23 C 7.379491 5.254572 5.111356 14.444935 4.328791 24 C 2.457353 6.731562 8.659755 5.389628 5.511426 25 C 6.437505 1.321988 1.355175 11.788113 4.084866 26 C 3.735588 7.966072 9.809814 4.831766 6.814765 27 C 2.838815 6.452293 8.555127 4.833234 5.539401 28 C 4.872913 8.810302 10.734125 3.509116 7.906562 29 C 4.221541 7.463649 9.596470 3.510562 6.832785 30 C 5.068342 8.587432 10.637926 2.595271 7.915568 31 C 6.469703 9.717083 11.783272 1.159827 9.236654 32 H 3.327570 4.962340 5.977449 10.938612 2.141267 33 H 2.953604 2.718889 4.199686 9.349356 2.163695 34 H 3.978858 3.304609 3.917323 10.979085 2.197513 35 H 2.804712 5.331897 7.108650 9.339632 2.827953 36 H 4.066928 5.511161 6.830784 11.085386 2.770618 37 H 3.275122 6.411627 7.883371 10.192964 3.500308 38 H 3.765298 1.996139 4.086649 9.639104 1.934734 39 H 5.243140 3.552164 4.839699 11.457852 2.711171 40 H 7.577116 5.915324 5.373677 15.021282 4.726319 41 H 7.552837 5.227849 5.582075 13.926112 4.710897 42 H 6.366217 3.227668 2.152016 12.879420 3.923544 43 H 3.356132 7.347531 8.724713 7.732912 5.806321 44 H 7.160548 2.101074 2.149841 11.988094 4.924125 45 H 4.091040 8.424255 10.120863 5.633837 7.123526 46 H 2.468029 5.638078 7.807836 5.651741 4.735007 47 H 5.836212 9.791406 11.655506 3.490588 8.895295 48 H 4.853904 7.547476 9.735213 3.492850 7.144976 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526252 2.528756 0.000000 14 C 1.532115 3.909992 3.078117 0.000000 15 C 1.507330 2.897075 3.869494 2.494697 0.000000 16 C 3.169948 3.087169 1.393689 3.847583 4.491768 17 C 3.562859 3.641477 1.394819 3.623485 4.909770 18 C 3.672238 4.402761 5.887657 4.292498 2.217508 19 C 4.449369 4.387757 2.448824 4.869629 5.830851 20 C 4.740695 4.801028 2.438337 4.686302 6.165438 21 C 4.828564 2.528759 3.455061 6.032562 5.410082 22 C 3.915560 4.544746 6.179271 4.770780 2.436449 23 C 5.074579 5.075571 2.792874 5.197101 6.527613 24 C 4.939419 5.511956 7.017432 5.350475 3.585204 25 C 5.612336 3.474295 4.081734 6.530771 6.170854 26 C 6.159590 6.691738 8.323203 6.587715 4.722711 27 C 5.221371 5.696010 7.002980 5.436118 4.123585 28 C 7.352500 7.803587 9.419778 7.672032 5.972102 29 C 6.582597 6.965209 8.270766 6.703736 5.508378 30 C 7.535454 7.923723 9.398110 7.723682 6.301570 31 C 8.916111 9.246784 10.699510 9.037534 7.718826 32 H 1.093567 2.823440 2.632576 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180635 2.622262 34 H 2.744911 1.089057 2.864845 4.224336 3.064503 35 H 2.166401 4.186600 3.544990 1.090471 2.752860 36 H 2.171145 4.246146 2.707716 1.092585 3.447079 37 H 2.163945 4.705921 4.019986 1.092507 2.726525 38 H 3.223698 2.422520 2.716313 3.776981 3.753588 39 H 3.747111 3.882963 2.129605 3.621567 4.933985 40 H 5.163915 5.067188 3.424239 5.653274 6.474371 41 H 5.620675 5.709987 3.422457 5.386038 7.020782 42 H 4.985398 2.864713 3.750301 6.271244 5.563164 43 H 4.950675 5.415571 7.178688 5.814337 3.496194 44 H 6.468059 4.457380 4.879943 7.254394 7.021529 45 H 6.339455 6.911427 8.605114 6.862632 4.847038 46 H 4.575697 5.048163 6.140498 4.718295 3.721256 47 H 8.288945 8.730168 10.411778 8.629159 6.866648 48 H 7.048924 7.364318 8.505936 7.056885 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627960 6.794394 0.000000 19 C 1.383786 2.782825 7.989656 0.000000 20 C 2.755758 1.390590 8.133056 2.424285 0.000000 21 C 3.503150 4.153060 6.830184 4.224713 4.786102 22 C 6.652377 7.277872 1.367467 8.007316 8.547399 23 C 2.365087 2.384346 8.633148 1.386047 1.385025 24 C 7.896790 7.766724 1.475716 9.250547 9.139632 25 C 4.675765 4.180486 7.306986 5.288277 4.842679 26 C 9.120803 9.131344 2.510309 10.486266 10.498652 27 C 8.067666 7.524265 2.483249 9.374595 8.902698 28 C 10.308919 10.119095 3.780646 11.667205 11.499408 29 C 9.385730 8.689208 3.762905 10.674523 10.056106 30 C 10.429285 9.923380 4.269876 11.754464 11.300960 31 C 11.776639 11.142506 5.705296 13.086850 12.509686 32 H 2.753433 3.844314 4.310442 3.981215 4.814142 33 H 4.137564 4.473238 3.609967 5.461308 5.725488 34 H 2.924514 4.163917 4.685031 4.205072 5.162260 35 H 4.573170 3.832833 4.106382 5.595536 4.991242 36 H 3.389164 2.998894 5.355540 4.175130 3.850424 37 H 4.567148 4.625697 4.322664 5.534457 5.580562 38 H 3.998036 2.878846 4.908513 5.047140 4.192683 39 H 3.350037 1.083006 6.583925 3.865787 2.146103 40 H 2.151686 3.865191 8.644949 1.082420 3.409506 41 H 3.838781 2.163384 8.899946 3.399324 1.083099 42 H 3.403240 4.637661 7.079699 4.052002 5.151418 43 H 7.569207 8.314963 2.211930 8.913798 9.571531 44 H 5.560396 4.719859 8.034840 6.055900 5.273253 45 H 9.259938 9.533222 2.740589 10.625841 10.873236 46 H 7.289234 6.552384 2.671270 8.554091 7.922547 47 H 11.249142 11.154623 4.655520 12.615045 12.532641 48 H 9.710398 8.759421 4.630188 10.945412 10.094114 21 22 23 24 25 21 C 0.000000 22 C 6.879702 0.000000 23 C 4.794288 8.841023 0.000000 24 C 7.831645 2.538568 9.780700 0.000000 25 C 2.090241 7.712179 5.337703 8.008284 0.000000 26 C 8.956290 3.033328 11.088176 1.400292 9.210043 27 C 7.899051 3.763339 9.717083 1.400087 7.713726 28 C 9.984816 4.413438 12.185815 2.421515 10.026677 29 C 9.045009 4.946593 10.946910 2.421522 8.666568 30 C 10.025956 5.209403 12.123474 2.794359 9.781357 31 C 11.256935 6.620917 13.394928 4.229802 10.860506 32 H 4.832054 4.222209 4.842531 5.693606 5.970143 33 H 3.240693 3.837322 6.111862 4.603639 3.883707 34 H 2.645460 4.506811 5.150962 5.941746 4.135716 35 H 6.340965 4.877891 5.741603 4.913155 6.511719 36 H 6.021116 5.792351 4.342338 6.410450 6.494744 37 H 6.910504 4.659010 5.957934 5.393352 7.551701 38 H 3.707487 5.653498 5.091703 5.580995 3.188975 39 H 4.605884 7.257932 3.369883 7.385678 4.197537 40 H 4.711251 8.512568 2.161110 9.970300 6.014885 41 H 5.593985 9.417495 2.143793 9.809660 5.321489 42 H 1.080347 6.925040 4.875397 8.200708 3.149627 43 H 7.618075 1.079845 9.810915 2.943215 8.516117 44 H 3.134324 8.550983 5.900627 8.600367 1.080344 45 H 9.173149 2.746517 11.342637 2.161853 9.651682 46 H 7.210052 4.023731 8.801609 2.145956 6.906207 47 H 10.885073 5.077512 13.182002 3.404453 10.988992 48 H 9.312356 5.884862 11.087674 3.404658 8.695672 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805047 6.145931 8.074120 7.524360 8.389761 33 H 5.744713 4.810661 6.817025 6.047957 6.947970 34 H 7.007998 6.345472 8.213980 7.654665 8.499780 35 H 6.208019 4.753268 7.158085 5.933573 7.041456 36 H 7.668595 6.415691 8.736041 7.653727 8.731095 37 H 6.494419 5.650614 7.607836 6.897245 7.785110 38 H 6.940088 5.166851 7.779491 6.241400 7.477351 39 H 8.778628 6.965437 9.658689 8.037782 9.330833 40 H 11.148097 10.201853 12.377749 11.529000 12.553608 41 H 11.191363 9.445589 12.119494 10.520490 11.815860 42 H 9.257153 8.434458 10.368192 9.638341 10.542268 43 H 2.931361 4.299554 4.260162 5.300616 5.284874 44 H 9.805600 8.155469 10.514827 8.988981 10.142685 45 H 1.084376 3.401791 2.132086 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261717 3.316132 0.000000 34 H 9.863734 2.595882 1.778730 0.000000 35 H 8.290728 3.058536 4.274432 4.726635 0.000000 36 H 10.018364 2.494293 4.741460 4.533674 1.776111 37 H 9.103998 2.475913 4.896139 4.856740 1.774528 38 H 8.643477 4.034869 2.566638 3.477958 3.475482 39 H 10.481072 4.297671 4.508466 4.620049 3.511436 40 H 13.912666 4.513630 6.141315 4.679873 6.473353 41 H 12.961112 5.788870 6.573288 6.162825 5.545006 42 H 11.821687 4.754477 3.634856 2.541870 6.739255 43 H 6.625172 5.158060 4.668445 5.281190 5.936029 44 H 11.126430 6.907394 4.773588 5.187332 7.119404 45 H 4.584070 6.830943 6.002418 7.062380 6.641857 46 H 4.598855 5.583468 4.264744 5.810328 3.948691 47 H 2.674809 8.949364 7.732838 9.072787 8.159141 48 H 2.675666 8.055524 6.498005 8.157895 6.177761 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975356 4.812359 0.000000 39 H 3.135334 4.678205 2.401711 0.000000 40 H 4.986908 6.192099 6.023736 4.948128 0.000000 41 H 4.510845 6.278295 4.741080 2.495396 4.297308 42 H 6.247503 7.042247 4.523988 5.261241 4.306538 43 H 6.831426 5.626114 6.641834 8.315987 9.351570 44 H 7.182068 8.308157 3.713303 4.573624 6.813132 45 H 7.950697 6.658869 7.493784 9.290995 11.199990 46 H 5.620712 5.092368 4.207786 5.937776 9.433580 47 H 9.705388 8.495305 8.826153 10.719885 13.288424 48 H 7.922206 7.343373 6.295817 8.002692 11.857122 41 42 43 44 45 41 H 0.000000 42 H 6.049665 0.000000 43 H 10.460685 7.595413 0.000000 44 H 5.553276 4.165320 9.357864 0.000000 45 H 11.635337 9.351912 2.297311 10.328839 0.000000 46 H 8.421692 7.814530 4.764756 7.318286 4.294074 47 H 13.172894 11.221940 4.718014 11.487158 2.455936 48 H 10.455797 9.999461 6.316580 8.894831 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833369 0.0627954 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6014651494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5593262820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 978. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2498 969. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 978. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 594. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002866 -0.000001878 2 9 0.000000283 -0.000001946 -0.000000388 3 9 -0.000000243 0.000001534 0.000000148 4 8 -0.000000202 0.000001389 0.000000519 5 7 0.000000111 -0.000000799 0.000002694 6 7 0.000000029 -0.000000345 -0.000001327 7 7 0.000000095 0.000000508 0.000003573 8 7 0.000000049 -0.000000646 0.000004492 9 7 -0.000000221 0.000001676 -0.000000193 10 6 -0.000000085 0.000000132 0.000000057 11 6 0.000000037 -0.000000336 -0.000001430 12 6 0.000000127 -0.000000979 0.000001146 13 6 -0.000000133 0.000000480 0.000000143 14 6 -0.000000169 0.000000958 -0.000002513 15 6 0.000000034 -0.000000958 -0.000001484 16 6 0.000000092 -0.000000441 -0.000000343 17 6 -0.000000220 0.000001922 0.000000462 18 6 0.000000241 -0.000001213 -0.000001286 19 6 0.000000084 -0.000000224 -0.000000078 20 6 -0.000000312 0.000002300 0.000000359 21 6 0.000000361 -0.000001528 0.000003197 22 6 0.000000346 -0.000002606 -0.000001709 23 6 -0.000000197 0.000001204 0.000000202 24 6 0.000000049 -0.000000596 -0.000001160 25 6 -0.000000102 0.000000454 0.000004330 26 6 0.000000182 -0.000001404 -0.000001483 27 6 -0.000000092 0.000000802 -0.000000535 28 6 0.000000149 -0.000000803 -0.000001275 29 6 -0.000000192 0.000001387 -0.000000288 30 6 -0.000000108 0.000000572 -0.000000639 31 6 -0.000000245 0.000001173 -0.000000331 32 1 0.000000171 -0.000001139 -0.000001828 33 1 0.000000171 -0.000001204 0.000001319 34 1 0.000000330 -0.000002104 0.000000781 35 1 -0.000000281 0.000001767 -0.000002231 36 1 -0.000000221 0.000001418 -0.000002543 37 1 -0.000000120 0.000000567 -0.000003637 38 1 -0.000000165 0.000001451 0.000001523 39 1 -0.000000422 0.000002731 0.000000545 40 1 0.000000140 -0.000001046 -0.000000328 41 1 -0.000000501 0.000003395 0.000000575 42 1 0.000000367 -0.000002382 0.000002940 43 1 0.000000487 -0.000003536 -0.000001806 44 1 -0.000000123 0.000001315 0.000005290 45 1 0.000000344 -0.000002458 -0.000001969 46 1 -0.000000196 0.000001402 -0.000000275 47 1 0.000000182 -0.000001432 -0.000001521 48 1 -0.000000354 0.000002454 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005290 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000065 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 2.09D-11 DEPred=-2.54D-11 R=-8.24D-01 Trust test=-8.24D-01 RLast= 4.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00301 0.00351 0.00501 0.00568 0.00698 Eigenvalues --- 0.00989 0.01232 0.01405 0.01531 0.01781 Eigenvalues --- 0.01850 0.01940 0.02077 0.02099 0.02139 Eigenvalues --- 0.02158 0.02163 0.02195 0.02204 0.02212 Eigenvalues --- 0.02217 0.02223 0.02225 0.02251 0.02268 Eigenvalues --- 0.02279 0.02286 0.02320 0.02477 0.02517 Eigenvalues --- 0.02763 0.02872 0.03260 0.03936 0.04909 Eigenvalues --- 0.05261 0.05422 0.05616 0.05686 0.05740 Eigenvalues --- 0.05876 0.06199 0.06360 0.06558 0.07785 Eigenvalues --- 0.08487 0.08684 0.09364 0.12422 0.14388 Eigenvalues --- 0.14792 0.15379 0.15599 0.15878 0.15996 Eigenvalues --- 0.16000 0.16005 0.16006 0.16012 0.16026 Eigenvalues --- 0.16053 0.16112 0.16234 0.16363 0.17063 Eigenvalues --- 0.18077 0.19998 0.21988 0.22090 0.22772 Eigenvalues --- 0.23036 0.23293 0.23828 0.24087 0.24382 Eigenvalues --- 0.24593 0.24763 0.25000 0.25000 0.25247 Eigenvalues --- 0.25742 0.25977 0.26653 0.27800 0.28913 Eigenvalues --- 0.29374 0.29718 0.31516 0.32188 0.32703 Eigenvalues --- 0.33105 0.33903 0.34514 0.34537 0.34621 Eigenvalues --- 0.34678 0.34853 0.35065 0.35452 0.35487 Eigenvalues --- 0.35500 0.35561 0.35628 0.35660 0.35725 Eigenvalues --- 0.35898 0.36006 0.36071 0.36350 0.36844 Eigenvalues --- 0.40136 0.42200 0.42275 0.42617 0.43552 Eigenvalues --- 0.43600 0.44481 0.44891 0.46060 0.46489 Eigenvalues --- 0.46733 0.47249 0.47557 0.47882 0.48060 Eigenvalues --- 0.48444 0.49221 0.50214 0.50819 0.52387 Eigenvalues --- 0.52743 0.53616 0.55211 0.56430 0.61289 Eigenvalues --- 0.64510 0.66685 1.27968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-8.06839741D-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= 3.00896418D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 -0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 0.00000 0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 0.00000 0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 0.00000 0.00000 1.87569 A3 2.09721 -0.00000 0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 -0.00000 0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 -0.00000 0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 0.00000 -0.00000 -0.00000 1.92959 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85630 -0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87471 0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 -0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 0.00000 0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A25 1.94837 -0.00000 0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 -0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 -0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A31 1.92868 -0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 -0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 0.00000 0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18366 -0.00000 0.00000 -0.00000 -0.00000 2.18366 A39 2.08228 -0.00000 0.00000 0.00000 0.00000 2.08228 A40 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13251 -0.00000 0.00000 -0.00000 -0.00000 2.13251 A43 2.05890 0.00000 0.00000 0.00000 0.00000 2.05890 A44 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A45 2.00355 -0.00000 0.00000 0.00000 0.00000 2.00355 A46 2.07296 -0.00000 0.00000 0.00000 0.00000 2.07296 A47 2.20659 0.00000 0.00000 -0.00000 -0.00000 2.20659 A48 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 A49 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A50 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A51 2.06676 -0.00000 0.00000 0.00000 0.00000 2.06676 A52 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A53 2.09606 -0.00000 0.00000 -0.00000 -0.00000 2.09606 A54 1.92810 0.00000 0.00000 0.00000 0.00000 1.92810 A55 2.14125 -0.00000 0.00000 -0.00000 -0.00000 2.14125 A56 2.21382 -0.00000 0.00000 0.00000 0.00000 2.21382 A57 1.92114 -0.00000 0.00000 -0.00000 -0.00000 1.92114 A58 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A59 2.25062 0.00000 0.00000 -0.00000 -0.00000 2.25062 A60 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 A61 2.08445 0.00000 0.00000 -0.00000 -0.00000 2.08445 A62 2.13027 -0.00000 0.00000 0.00000 0.00000 2.13027 A63 2.12162 0.00000 0.00000 -0.00000 -0.00000 2.12162 A64 2.08392 -0.00000 0.00000 0.00000 0.00000 2.08392 A65 2.07764 -0.00000 0.00000 0.00000 0.00000 2.07764 A66 2.00330 -0.00000 0.00000 -0.00000 -0.00000 2.00330 A67 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10725 -0.00000 0.00000 -0.00000 -0.00000 2.10725 A70 2.10143 0.00000 0.00000 -0.00000 -0.00000 2.10143 A71 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A72 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A75 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A76 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A77 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A78 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A79 2.10003 0.00000 0.00000 0.00000 0.00000 2.10004 A80 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A81 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A82 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A83 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14068 -0.00000 0.00000 -0.00001 -0.00001 3.14068 D3 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00550 D4 3.12241 0.00000 0.00000 0.00000 0.00000 3.12241 D5 -2.83879 -0.00000 0.00000 0.00001 0.00001 -2.83878 D6 -0.75327 0.00000 0.00000 0.00001 0.00001 -0.75326 D7 1.36094 0.00000 0.00000 0.00001 0.00001 1.36095 D8 3.03684 -0.00000 0.00000 -0.00001 -0.00001 3.03682 D9 0.01047 -0.00000 0.00000 0.00000 0.00000 0.01048 D10 -1.02958 -0.00000 0.00000 -0.00002 -0.00002 -1.02959 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-0.00000 3.13338 D120 -0.00525 0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 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 0.000026 0.000004 NO Predicted change in Energy=-2.292176D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758888 -1.708889 2.595368 2 9 0 -3.549901 -0.981857 1.771367 3 9 0 -6.992976 -0.952895 -1.393273 4 8 0 -0.814895 0.231191 -1.270367 5 7 0 -2.111722 2.017697 0.699431 6 7 0 1.553703 -1.055945 0.250855 7 7 0 -1.843985 2.724647 -0.423024 8 7 0 -3.651463 3.571100 0.626975 9 7 0 8.626123 1.001737 -1.667486 10 6 0 -1.512631 -0.224616 -0.138024 11 6 0 -0.879758 -1.584677 0.284831 12 6 0 -1.359975 0.815571 0.999489 13 6 0 -2.998399 -0.432618 -0.467547 14 6 0 -0.817427 -2.562696 -0.892865 15 6 0 0.487347 -1.413740 0.896261 16 6 0 -3.943223 -0.796309 0.490266 17 6 0 -3.470651 -0.255253 -1.767946 18 6 0 2.655984 -0.987368 1.076717 19 6 0 -5.286858 -0.977076 0.213083 20 6 0 -4.810286 -0.426559 -2.099268 21 6 0 -3.195489 2.528523 1.301655 22 6 0 2.413461 -1.305282 2.384417 23 6 0 -5.696580 -0.784503 -1.096944 24 6 0 3.950455 -0.574593 0.500785 25 6 0 -2.794209 3.643732 -0.420087 26 6 0 5.148904 -0.723975 1.209461 27 6 0 3.985161 -0.018172 -0.783518 28 6 0 6.353259 -0.318267 0.657502 29 6 0 5.184378 0.389012 -1.346556 30 6 0 6.374168 0.241664 -0.625173 31 6 0 7.619615 0.661826 -1.202081 32 1 0 -1.533295 -2.001973 1.055961 33 1 0 -0.304789 1.077919 1.097330 34 1 0 -1.724106 0.427697 1.949757 35 1 0 -0.155900 -2.177034 -1.669251 36 1 0 -1.812406 -2.713211 -1.318430 37 1 0 -0.436376 -3.529177 -0.554805 38 1 0 -1.006732 1.179325 -1.369371 39 1 0 -2.756413 0.018039 -2.534808 40 1 0 -5.984390 -1.255943 0.992387 41 1 0 -5.164698 -0.286475 -3.113109 42 1 0 -3.603706 2.118384 2.213956 43 1 0 3.097939 -1.312049 3.219587 44 1 0 -2.863442 4.390514 -1.197689 45 1 0 5.150332 -1.171956 2.196975 46 1 0 3.058046 0.092328 -1.333322 47 1 0 7.277073 -0.438578 1.211708 48 1 0 5.203444 0.821598 -2.340406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446708 0.000000 3 F 8.750552 4.676596 0.000000 4 O 4.602674 4.266602 6.291728 0.000000 5 N 5.071727 3.494958 6.085266 2.958626 0.000000 6 N 2.560235 5.325807 8.703993 3.095335 4.804564 7 N 5.961701 4.632891 6.401391 2.827427 1.353280 8 N 7.155700 4.695675 5.976089 4.775041 2.188405 9 N 9.349482 12.806870 15.743317 9.480732 11.042453 10 C 3.851531 2.893036 5.669234 1.405986 2.467429 11 C 2.835342 3.114939 6.370762 2.391699 3.829716 12 C 3.661872 2.936379 6.370517 2.406421 1.449229 13 C 5.012735 2.370349 4.133316 2.419267 2.855184 14 C 3.921929 4.130811 6.401505 2.819276 5.019024 15 C 1.745798 4.153517 7.836426 3.015943 4.309137 16 C 5.232027 1.352905 3.587928 3.733901 3.364041 17 C 6.248245 3.613997 3.610243 2.745406 3.619522 18 C 2.534929 6.244644 9.960143 4.363564 5.648342 19 C 6.539256 2.333515 2.343459 4.864050 4.391662 20 C 7.395923 4.108375 2.353634 4.133142 4.592315 21 C 5.938556 3.559355 5.814105 4.190496 1.340958 22 C 1.716104 6.003509 10.142789 5.112776 5.861625 23 C 7.494046 3.588090 1.340451 4.989244 4.891881 24 C 3.982462 7.618109 11.112571 5.147313 6.596166 25 C 7.097042 5.173936 6.301247 4.035604 2.088803 26 C 4.707763 8.720749 12.419818 6.529073 7.777762 27 C 4.968323 8.014567 11.034717 4.831122 6.596656 28 C 6.081623 9.987674 13.517781 7.443186 8.781480 29 C 6.286884 9.374879 12.251156 6.001832 7.750596 30 C 6.760762 10.282390 13.442376 7.217964 8.770358 31 C 8.192099 11.674810 14.702778 8.445773 10.007649 32 H 2.776648 2.370473 6.075148 3.303774 4.076695 33 H 3.337937 3.902276 7.420185 2.565765 2.075214 34 H 3.338723 2.313481 6.390843 3.351787 2.059529 35 H 4.386681 4.978508 6.951279 2.528425 5.199198 36 H 4.789366 3.945038 5.471984 3.109154 5.151975 37 H 3.829581 4.646929 7.094311 3.846515 5.928550 38 H 5.213286 4.582866 6.354687 0.972400 2.490745 39 H 6.454325 4.491387 4.493804 2.326743 3.856755 40 H 6.945970 2.570733 2.607769 5.835692 5.079380 41 H 8.348583 5.191265 2.597027 4.752311 5.400494 42 H 5.815988 3.132136 5.825119 4.845562 2.128366 43 H 2.453221 6.811765 11.101082 6.152361 6.676747 44 H 8.044332 6.176480 6.755985 4.637003 3.129602 45 H 4.442049 8.712711 12.664825 7.040967 8.071799 46 H 4.895417 7.379562 10.105400 3.875941 5.879253 47 H 6.783432 10.855033 14.514983 8.490538 9.718291 48 H 7.107693 9.837692 12.361171 6.141171 8.011424 6 7 8 9 10 6 N 0.000000 7 N 5.127502 0.000000 8 N 6.974580 2.255207 0.000000 9 N 7.611387 10.683645 12.751679 0.000000 10 C 3.200741 2.981472 4.423492 10.326545 0.000000 11 C 2.490471 4.472255 5.863569 10.043050 1.558557 12 C 3.542957 2.429482 3.603141 10.337774 1.548945 13 C 4.650406 3.361990 4.201693 11.773985 1.536019 14 C 3.033258 5.406530 6.925685 10.123530 2.553372 15 C 1.296797 4.929693 6.484666 8.868315 2.546306 16 C 5.508260 4.199765 4.379277 12.879337 2.574754 17 C 5.473647 3.651666 4.517667 12.162321 2.547828 18 C 1.379048 6.023122 7.795241 6.865111 4.408484 19 C 6.841121 5.095170 4.850951 14.178268 3.864487 20 C 6.813191 4.640995 4.975595 13.519007 3.842107 21 C 6.042137 2.199896 1.322903 12.284029 3.533335 22 C 2.313749 6.499839 7.978158 7.767717 4.790068 23 C 7.379489 5.254597 5.111328 14.444930 4.328791 24 C 2.457353 6.731563 8.659783 5.389628 5.511431 25 C 6.437505 1.321988 1.355175 11.788135 4.084864 26 C 3.735585 7.966085 9.809864 4.831766 6.814773 27 C 2.838818 6.452283 8.555138 4.833233 5.539404 28 C 4.872912 8.810317 10.734178 3.509116 7.906571 29 C 4.221542 7.463644 9.596488 3.510561 6.832790 30 C 5.068342 8.587439 10.637965 2.595271 7.915575 31 C 6.469702 9.717093 11.783316 1.159827 9.236662 32 H 3.327570 4.962345 5.977442 10.938611 2.141267 33 H 2.953623 2.718882 4.199692 9.349396 2.163696 34 H 3.978881 3.304609 3.917325 10.979126 2.197513 35 H 2.804709 5.331904 7.108633 9.339621 2.827952 36 H 4.066925 5.511175 6.830761 11.085376 2.770619 37 H 3.275116 6.411634 7.883357 10.192945 3.500308 38 H 3.765289 1.996142 4.086635 9.639103 1.934735 39 H 5.243135 3.552166 4.839651 11.457837 2.711170 40 H 7.577118 5.915356 5.373678 15.021289 4.726319 41 H 7.552831 5.227863 5.582024 13.926093 4.710897 42 H 6.366239 3.227667 2.152016 12.879488 3.923525 43 H 3.356131 7.347526 8.724747 7.732911 5.806326 44 H 7.160543 2.101074 2.149841 11.988103 4.924125 45 H 4.091036 8.424274 10.120923 5.633837 7.123535 46 H 2.468035 5.638054 7.807825 5.651741 4.735005 47 H 5.836210 9.791428 11.655571 3.490588 8.895306 48 H 4.853907 7.547464 9.735220 3.492850 7.144979 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526252 2.528756 0.000000 14 C 1.532115 3.909994 3.078110 0.000000 15 C 1.507329 2.897082 3.869496 2.494696 0.000000 16 C 3.169944 3.087173 1.393689 3.847567 4.491771 17 C 3.562863 3.641472 1.394819 3.623487 4.909771 18 C 3.672238 4.402780 5.887660 4.292493 2.217508 19 C 4.449366 4.387760 2.448824 4.869612 5.830854 20 C 4.740698 4.801024 2.438337 4.686300 6.165439 21 C 4.828556 2.528758 3.455036 6.032545 5.410089 22 C 3.915560 4.544762 6.179277 4.770777 2.436449 23 C 5.074580 5.075571 2.792874 5.197090 6.527615 24 C 4.939419 5.511980 7.017435 5.350469 3.585204 25 C 5.612334 3.474294 4.081737 6.530768 6.170852 26 C 6.159587 6.691771 8.323208 6.587699 4.722709 27 C 5.221373 5.696026 7.002978 5.436121 4.123587 28 C 7.352497 7.803622 9.419783 7.672017 5.972101 29 C 6.582599 6.965230 8.270765 6.703736 5.508379 30 C 7.535454 7.923753 9.398112 7.723673 6.301570 31 C 8.916110 9.246815 10.699512 9.037524 7.718825 32 H 1.093566 2.823435 2.632580 2.150535 2.110572 33 H 2.842562 1.091703 3.462094 4.180640 2.622265 34 H 2.744914 1.089057 2.864842 4.224336 3.064518 35 H 2.166401 4.186605 3.544979 1.090471 2.752860 36 H 2.171145 4.246145 2.707708 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726524 38 H 3.223696 2.422519 2.716318 3.776985 3.753579 39 H 3.747118 3.882957 2.129605 3.621578 4.933985 40 H 5.163911 5.067193 3.424239 5.653254 6.474374 41 H 5.620680 5.709982 3.422457 5.386040 7.020783 42 H 4.985386 2.864713 3.750262 6.271219 5.563177 43 H 4.950675 5.415588 7.178697 5.814333 3.496194 44 H 6.468058 4.457379 4.879952 7.254393 7.021523 45 H 6.339449 6.911464 8.605121 6.862610 4.847034 46 H 4.575703 5.048167 6.140493 4.718309 3.721260 47 H 8.288941 8.730208 10.411785 8.629139 6.866646 48 H 7.048927 7.364333 8.505933 7.056891 6.141199 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627968 6.794392 0.000000 19 C 1.383786 2.782825 7.989663 0.000000 20 C 2.755757 1.390590 8.133054 2.424285 0.000000 21 C 3.503136 4.153019 6.830213 4.224694 4.786058 22 C 6.652390 7.277875 1.367467 8.007330 8.547404 23 C 2.365087 2.384347 8.633150 1.386047 1.385025 24 C 7.896798 7.766720 1.475716 9.250552 9.139626 25 C 4.675782 4.180476 7.306990 5.288296 4.842674 26 C 9.120814 9.131341 2.510309 10.486275 10.498648 27 C 8.067669 7.524257 2.483249 9.374596 8.902688 28 C 10.308930 10.119090 3.780646 11.667214 11.499402 29 C 9.385733 8.689198 3.762904 10.674523 10.056094 30 C 10.429292 9.923372 4.269876 11.754468 11.300950 31 C 11.776647 11.142497 5.705296 13.086854 12.509675 32 H 2.753433 3.844325 4.310442 3.981218 4.814153 33 H 4.137566 4.473236 3.609987 5.461310 5.725487 34 H 2.924514 4.163911 4.685061 4.205071 5.162253 35 H 4.573153 3.832827 4.106378 5.595517 4.991231 36 H 3.389141 2.998900 5.355537 4.175107 3.850424 37 H 4.567134 4.625702 4.322655 5.534442 5.580564 38 H 3.998044 2.878849 4.908502 5.047148 4.192688 39 H 3.350037 1.083006 6.583919 3.865787 2.146103 40 H 2.151686 3.865191 8.644958 1.082420 3.409506 41 H 3.838781 2.163384 8.899941 3.399324 1.083099 42 H 3.403206 4.637607 7.079740 4.051958 5.151356 43 H 7.569223 8.314967 2.211930 8.913815 9.571537 44 H 5.560418 4.719857 8.034836 6.055927 5.273258 45 H 9.259952 9.533221 2.740588 10.625853 10.873234 46 H 7.289232 6.552373 2.671270 8.554087 7.922535 47 H 11.249155 11.154619 4.655520 12.615055 12.532636 48 H 9.710399 8.759409 4.630188 10.945409 10.094099 21 22 23 24 25 21 C 0.000000 22 C 6.879735 0.000000 23 C 4.794255 8.841032 0.000000 24 C 7.831681 2.538568 9.780700 0.000000 25 C 2.090241 7.712186 5.337711 8.008293 0.000000 26 C 8.956346 3.033329 11.088178 1.400292 9.210067 27 C 7.899071 3.763337 9.717078 1.400087 7.713720 28 C 9.984875 4.413439 12.185815 2.421514 10.026705 29 C 9.045036 4.946592 10.946903 2.421522 8.666568 30 C 10.026002 5.209402 12.123470 2.794359 9.781373 31 C 11.256985 6.620916 13.394923 4.229802 10.860525 32 H 4.832044 4.222210 4.842538 5.693606 5.970143 33 H 3.240701 3.837333 6.111863 4.603668 3.883705 34 H 2.645462 4.506840 5.150958 5.941780 4.135717 35 H 6.340950 4.877888 5.741586 4.913149 6.511713 36 H 6.021091 5.792348 4.342324 6.410444 6.494743 37 H 6.910490 4.659003 5.957927 5.393341 7.551699 38 H 3.707474 5.653488 5.091710 5.580987 3.188968 39 H 4.605840 7.257930 3.369883 7.385669 4.197514 40 H 4.711242 8.512584 2.161110 9.970309 6.014911 41 H 5.593937 9.417497 2.143793 9.809651 5.321477 42 H 1.080347 6.925088 4.875340 8.200757 3.149627 43 H 7.618116 1.079845 9.810928 2.943214 8.516126 44 H 3.134324 8.550982 5.900647 8.600366 1.080344 45 H 9.173215 2.746520 11.342642 2.161853 9.651715 46 H 7.210051 4.023728 8.801601 2.145956 6.906182 47 H 10.885143 5.077514 13.182004 3.404453 10.989028 48 H 9.312372 5.884860 11.087664 3.404658 8.695662 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805044 6.145934 8.074117 7.524362 8.389760 33 H 5.744751 4.810684 6.817066 6.047985 6.948007 34 H 7.008042 6.345496 8.214026 7.654693 8.499818 35 H 6.208004 4.753272 7.158069 5.933574 7.041448 36 H 7.668581 6.415695 8.736026 7.653728 8.731087 37 H 6.494394 5.650616 7.607811 6.897242 7.785095 38 H 6.940086 5.166839 7.779491 6.241391 7.477348 39 H 8.778620 6.965424 9.658678 8.037768 9.330820 40 H 11.148110 10.201856 12.377761 11.529003 12.553616 41 H 11.191354 9.445575 12.119483 10.520473 11.815844 42 H 9.257224 8.434490 10.368267 9.638381 10.542329 43 H 2.931364 4.299550 4.260163 5.300613 5.284873 44 H 9.805614 8.155453 10.514843 8.988970 10.142690 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261756 3.316123 0.000000 34 H 9.863773 2.595877 1.778730 0.000000 35 H 8.290719 3.058536 4.274443 4.726639 0.000000 36 H 10.018355 2.494293 4.741463 4.533668 1.776111 37 H 9.103981 2.475914 4.896141 4.856741 1.774528 38 H 8.643475 4.034869 2.566637 3.477956 3.475485 39 H 10.481058 4.297684 4.508462 4.620043 3.511438 40 H 13.912674 4.513630 6.141318 4.679874 6.473331 41 H 12.961094 5.788883 6.573286 6.162818 5.544997 42 H 11.821751 4.754461 3.634869 2.541873 6.739234 43 H 6.625171 5.158061 4.668456 5.281222 5.936026 44 H 11.126438 6.907397 4.773584 5.187333 7.119399 45 H 4.584070 6.830937 6.002458 7.062429 6.641836 46 H 4.598855 5.583474 4.264753 5.810340 3.948709 47 H 2.674809 8.949360 7.732883 9.072838 8.159121 48 H 2.675666 8.055527 6.498028 8.157917 6.177768 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975367 4.812362 0.000000 39 H 3.135355 4.678218 2.401710 0.000000 40 H 4.986879 6.192080 6.023746 4.948128 0.000000 41 H 4.510852 6.278301 4.741083 2.495396 4.297308 42 H 6.247465 7.042227 4.523974 5.261189 4.306503 43 H 6.831423 5.626106 6.641823 8.315986 9.351592 44 H 7.182073 8.308157 3.713297 4.573607 6.813166 45 H 7.950677 6.658835 7.493783 9.290988 11.200005 46 H 5.620727 5.092384 4.207765 5.937761 9.433578 47 H 9.705369 8.495274 8.826155 10.719875 13.288439 48 H 7.922213 7.343378 6.295806 8.002676 11.857121 41 42 43 44 45 41 H 0.000000 42 H 6.049600 0.000000 43 H 10.460689 7.595473 0.000000 44 H 5.553273 4.165320 9.357864 0.000000 45 H 11.635330 9.351995 2.297320 10.328862 0.000000 46 H 8.421677 7.814539 4.764750 7.318252 4.294074 47 H 13.172883 11.222028 4.718018 11.487183 2.455936 48 H 10.455777 9.999488 6.316575 8.894809 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833369 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6009707775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5588318789 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2397 904. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3122 594. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000381 -0.000003033 -0.000001871 2 9 0.000000336 -0.000001881 -0.000000415 3 9 -0.000000147 0.000001575 0.000000201 4 8 -0.000000034 0.000001573 0.000000602 5 7 -0.000000079 -0.000000967 0.000002249 6 7 -0.000000073 -0.000000317 -0.000001265 7 7 0.000000219 0.000000695 0.000002816 8 7 0.000000662 -0.000000694 0.000004965 9 7 -0.000000232 0.000001728 -0.000000142 10 6 0.000000074 0.000000095 -0.000000082 11 6 0.000000010 -0.000000193 -0.000001457 12 6 0.000000328 -0.000001431 0.000001174 13 6 -0.000000041 0.000000651 0.000000200 14 6 -0.000000134 0.000000921 -0.000002569 15 6 0.000000409 -0.000000897 -0.000001522 16 6 -0.000000025 -0.000000535 0.000000150 17 6 -0.000000426 0.000001906 0.000000125 18 6 0.000000008 -0.000001383 -0.000001589 19 6 -0.000000055 -0.000000168 -0.000000209 20 6 -0.000000368 0.000002263 0.000000458 21 6 -0.000000219 -0.000000918 0.000003678 22 6 0.000000286 -0.000002506 -0.000001481 23 6 -0.000000197 0.000001242 0.000000009 24 6 0.000000165 -0.000000624 -0.000001102 25 6 -0.000000273 -0.000000031 0.000004359 26 6 0.000000295 -0.000001363 -0.000001456 27 6 -0.000000145 0.000000769 -0.000000647 28 6 0.000000030 -0.000000727 -0.000001320 29 6 -0.000000005 0.000001339 -0.000000219 30 6 0.000000023 0.000000650 -0.000000703 31 6 -0.000000397 0.000001081 -0.000000299 32 1 0.000000098 -0.000001172 -0.000001776 33 1 0.000000211 -0.000001137 0.000001299 34 1 0.000000242 -0.000002207 0.000000905 35 1 -0.000000287 0.000001778 -0.000002189 36 1 -0.000000233 0.000001417 -0.000002529 37 1 -0.000000121 0.000000598 -0.000003633 38 1 -0.000000179 0.000001474 0.000001591 39 1 -0.000000463 0.000002643 0.000000537 40 1 0.000000162 -0.000001009 -0.000000309 41 1 -0.000000462 0.000003375 0.000000633 42 1 0.000000424 -0.000002340 0.000002908 43 1 0.000000488 -0.000003472 -0.000001770 44 1 -0.000000135 0.000001259 0.000005273 45 1 0.000000322 -0.000002382 -0.000001969 46 1 -0.000000244 0.000001305 -0.000000311 47 1 0.000000170 -0.000001332 -0.000001473 48 1 -0.000000368 0.000002381 0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005273 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000593 RMS 0.000000163 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= 4.96D-11 DEPred=-2.29D-11 R=-2.16D+00 Trust test=-2.16D+00 RLast= 9.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00301 0.00351 0.00501 0.00568 0.00698 Eigenvalues --- 0.00989 0.01232 0.01405 0.01531 0.01781 Eigenvalues --- 0.01850 0.01940 0.02077 0.02099 0.02139 Eigenvalues --- 0.02158 0.02163 0.02195 0.02204 0.02212 Eigenvalues --- 0.02217 0.02223 0.02225 0.02251 0.02268 Eigenvalues --- 0.02279 0.02286 0.02320 0.02477 0.02517 Eigenvalues --- 0.02763 0.02872 0.03260 0.03936 0.04909 Eigenvalues --- 0.05261 0.05422 0.05616 0.05686 0.05740 Eigenvalues --- 0.05876 0.06199 0.06360 0.06558 0.07785 Eigenvalues --- 0.08487 0.08684 0.09364 0.12422 0.14388 Eigenvalues --- 0.14792 0.15379 0.15599 0.15878 0.15996 Eigenvalues --- 0.16000 0.16005 0.16006 0.16012 0.16026 Eigenvalues --- 0.16053 0.16112 0.16234 0.16363 0.17063 Eigenvalues --- 0.18077 0.19998 0.21988 0.22090 0.22772 Eigenvalues --- 0.23036 0.23293 0.23828 0.24087 0.24382 Eigenvalues --- 0.24593 0.24763 0.25000 0.25000 0.25247 Eigenvalues --- 0.25742 0.25977 0.26653 0.27800 0.28913 Eigenvalues --- 0.29374 0.29718 0.31516 0.32188 0.32703 Eigenvalues --- 0.33105 0.33903 0.34514 0.34537 0.34621 Eigenvalues --- 0.34678 0.34853 0.35065 0.35452 0.35487 Eigenvalues --- 0.35500 0.35561 0.35628 0.35660 0.35725 Eigenvalues --- 0.35898 0.36006 0.36071 0.36350 0.36844 Eigenvalues --- 0.40136 0.42200 0.42275 0.42617 0.43552 Eigenvalues --- 0.43600 0.44481 0.44891 0.46060 0.46489 Eigenvalues --- 0.46733 0.47249 0.47557 0.47882 0.48060 Eigenvalues --- 0.48444 0.49221 0.50214 0.50819 0.52387 Eigenvalues --- 0.52743 0.53616 0.55211 0.56430 0.61289 Eigenvalues --- 0.64510 0.66685 1.27968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-5.99625966D-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: 0.26121 0.73879 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 -0.00000 0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 -0.00000 0.00000 -0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 0.00000 -0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 -0.00000 0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 0.00000 2.73865 R9 2.53404 0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 -0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 -0.00000 0.00000 -0.00000 2.56091 R15 2.19176 0.00000 -0.00000 0.00000 -0.00000 2.19176 R16 2.94525 -0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 -0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 -0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 -0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 -0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 0.00000 2.61498 R30 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.151473D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758881 -1.708908 2.595356 2 9 0 -3.549893 -0.981844 1.771370 3 9 0 -6.992985 -0.952881 -1.393252 4 8 0 -0.814897 0.231182 -1.270381 5 7 0 -2.111710 2.017691 0.699423 6 7 0 1.553702 -1.055955 0.250849 7 7 0 -1.843991 2.724633 -0.423041 8 7 0 -3.651434 3.571112 0.626996 9 7 0 8.626118 1.001766 -1.667464 10 6 0 -1.512630 -0.224622 -0.138035 11 6 0 -0.879760 -1.584686 0.284818 12 6 0 -1.359963 0.815564 0.999477 13 6 0 -2.998400 -0.432619 -0.467550 14 6 0 -0.817430 -2.562702 -0.892881 15 6 0 0.487344 -1.413753 0.896250 16 6 0 -3.943221 -0.796299 0.490270 17 6 0 -3.470659 -0.255260 -1.767948 18 6 0 2.655979 -0.987377 1.076714 19 6 0 -5.286859 -0.977061 0.213095 20 6 0 -4.810296 -0.426561 -2.099262 21 6 0 -3.195456 2.528534 1.301671 22 6 0 2.413453 -1.305295 2.384412 23 6 0 -5.696587 -0.784494 -1.096931 24 6 0 3.950451 -0.574595 0.500787 25 6 0 -2.794205 3.643728 -0.420087 26 6 0 5.148896 -0.723956 1.209473 27 6 0 3.985161 -0.018189 -0.783523 28 6 0 6.353251 -0.318240 0.657520 29 6 0 5.184377 0.389003 -1.346555 30 6 0 6.374164 0.241676 -0.625162 31 6 0 7.619611 0.661848 -1.202064 32 1 0 -1.533299 -2.001983 1.055945 33 1 0 -0.304776 1.077909 1.097310 34 1 0 -1.724089 0.427691 1.949747 35 1 0 -0.155900 -2.177041 -1.669264 36 1 0 -1.812408 -2.713213 -1.318448 37 1 0 -0.436382 -3.529186 -0.554822 38 1 0 -1.006737 1.179316 -1.369387 39 1 0 -2.756423 0.018023 -2.534815 40 1 0 -5.984388 -1.255919 0.992405 41 1 0 -5.164713 -0.286482 -3.113101 42 1 0 -3.603657 2.118404 2.213984 43 1 0 3.097928 -1.312062 3.219584 44 1 0 -2.863448 4.390506 -1.197692 45 1 0 5.150322 -1.171925 2.196993 46 1 0 3.058049 0.092295 -1.333335 47 1 0 7.277062 -0.438534 1.211735 48 1 0 5.203447 0.821577 -2.340410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446697 0.000000 3 F 8.750543 4.676596 0.000000 4 O 4.602679 4.266601 6.291730 0.000000 5 N 5.071725 3.494946 6.085263 2.958625 0.000000 6 N 2.560235 5.325801 8.703996 3.095339 4.804556 7 N 5.961707 4.632873 6.401372 2.827422 1.353280 8 N 7.155692 4.695669 5.976109 4.775051 2.188404 9 N 9.349482 12.806855 15.743323 9.480730 11.042428 10 C 3.851531 2.893036 5.669234 1.405986 2.467428 11 C 2.835342 3.114943 6.370762 2.391700 3.829715 12 C 3.661870 2.936373 6.370517 2.406419 1.449229 13 C 5.012731 2.370349 4.133316 2.419268 2.855182 14 C 3.921928 4.130823 6.401513 2.819274 5.019023 15 C 1.745798 4.153513 7.836425 3.015948 4.309134 16 C 5.232018 1.352905 3.587928 3.733902 3.364033 17 C 6.248242 3.613997 3.610243 2.745408 3.619526 18 C 2.534929 6.244633 9.960142 4.363568 5.648331 19 C 6.539246 2.333515 2.343459 4.864051 4.391654 20 C 7.395917 4.108375 2.353634 4.133144 4.592317 21 C 5.938544 3.559353 5.814128 4.190505 1.340958 22 C 1.716104 6.003495 10.142782 5.112780 5.861614 23 C 7.494037 3.588090 1.340451 4.989246 4.891878 24 C 3.982462 7.618097 11.112572 5.147315 6.596150 25 C 7.097043 5.173921 6.301239 4.035607 2.088803 26 C 4.707763 8.720733 12.419818 6.529074 7.777736 27 C 4.968323 8.014559 11.034722 4.831125 6.596648 28 C 6.081623 9.987658 13.517783 7.443186 8.781452 29 C 6.286885 9.374869 12.251163 6.001834 7.750583 30 C 6.760763 10.282377 13.442380 7.217965 8.770336 31 C 8.192100 11.674796 14.702784 8.445772 10.007625 32 H 2.776647 2.370479 6.075142 3.303774 4.076695 33 H 3.337942 3.902272 7.420185 2.565761 2.075214 34 H 3.338713 2.313475 6.390844 3.351786 2.059529 35 H 4.386680 4.978519 6.951293 2.528423 5.199197 36 H 4.789366 3.945057 5.471996 3.109149 5.151974 37 H 3.829581 4.646942 7.094318 3.846514 5.928549 38 H 5.213294 4.582860 6.354683 0.972400 2.490745 39 H 6.454325 4.491387 4.493804 2.326747 3.856763 40 H 6.945958 2.570733 2.607769 5.835693 5.079370 41 H 8.348578 5.191265 2.597027 4.752314 5.400498 42 H 5.815969 3.132145 5.825160 4.845574 2.128366 43 H 2.453220 6.811747 11.101072 6.152365 6.676735 44 H 8.044335 6.176462 6.755968 4.637005 3.129602 45 H 4.442049 8.712693 12.664822 7.040968 8.071770 46 H 4.895418 7.379557 10.105407 3.875947 5.879257 47 H 6.783432 10.855015 14.514984 8.490538 9.718258 48 H 7.107694 9.837685 12.361180 6.141173 8.011417 6 7 8 9 10 6 N 0.000000 7 N 5.127502 0.000000 8 N 6.974573 2.255207 0.000000 9 N 7.611387 10.683634 12.751642 0.000000 10 C 3.200739 2.981465 4.423500 10.326538 0.000000 11 C 2.490471 4.472252 5.863575 10.043050 1.558557 12 C 3.542946 2.429482 3.603141 10.337749 1.548944 13 C 4.650406 3.361976 4.201707 11.773984 1.536020 14 C 3.033261 5.406523 6.925697 10.123538 2.553373 15 C 1.296797 4.929695 6.484664 8.868315 2.546306 16 C 5.508258 4.199746 4.379282 12.879330 2.574754 17 C 5.473650 3.651655 4.517694 12.162328 2.547829 18 C 1.379048 6.023123 7.795225 6.865112 4.408482 19 C 6.841120 5.095150 4.850959 14.178265 3.864487 20 C 6.813195 4.640982 4.975624 13.519016 3.842108 21 C 6.042125 2.199896 1.322903 12.283989 3.533345 22 C 2.313750 6.499841 7.978139 7.767717 4.790065 23 C 7.379491 5.254579 5.111348 14.444934 4.328791 24 C 2.457353 6.731561 8.659762 5.389628 5.511427 25 C 6.437504 1.321988 1.355175 11.788117 4.084865 26 C 3.735587 7.966074 9.809827 4.831765 6.814767 27 C 2.838816 6.452288 8.555128 4.833234 5.539402 28 C 4.872913 8.810304 10.734138 3.509115 7.906564 29 C 4.221541 7.463646 9.596473 3.510561 6.832786 30 C 5.068342 8.587432 10.637934 2.595271 7.915569 31 C 6.469703 9.717083 11.783282 1.159827 9.236655 32 H 3.327570 4.962341 5.977447 10.938611 2.141267 33 H 2.953610 2.718887 4.199687 9.349366 2.163695 34 H 3.978865 3.304609 3.917323 10.979097 2.197513 35 H 2.804712 5.331897 7.108645 9.339629 2.827953 36 H 4.066927 5.511164 6.830777 11.085383 2.770618 37 H 3.275120 6.411628 7.883367 10.192959 3.500308 38 H 3.765295 1.996138 4.086643 9.639102 1.934735 39 H 5.243140 3.552163 4.839684 11.457848 2.711171 40 H 7.577116 5.915334 5.373679 15.021283 4.726319 41 H 7.552837 5.227852 5.582058 13.926108 4.710898 42 H 6.366223 3.227668 2.152016 12.879438 3.923539 43 H 3.356132 7.347529 8.724723 7.732912 5.806322 44 H 7.160546 2.101074 2.149841 11.988093 4.924124 45 H 4.091039 8.424259 10.120879 5.633837 7.123529 46 H 2.468031 5.638070 7.807831 5.651741 4.735006 47 H 5.836212 9.791410 11.655523 3.490587 8.895298 48 H 4.853905 7.547470 9.735213 3.492850 7.144976 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526252 2.528755 0.000000 14 C 1.532115 3.909993 3.078115 0.000000 15 C 1.507329 2.897077 3.869495 2.494697 0.000000 16 C 3.169946 3.087170 1.393689 3.847578 4.491768 17 C 3.562861 3.641475 1.394819 3.623486 4.909771 18 C 3.672238 4.402767 5.887658 4.292496 2.217508 19 C 4.449368 4.387757 2.448824 4.869624 5.830851 20 C 4.740696 4.801026 2.438337 4.686302 6.165439 21 C 4.828562 2.528758 3.455054 6.032557 5.410084 22 C 3.915560 4.544751 6.179273 4.770779 2.436449 23 C 5.074580 5.075571 2.792874 5.197098 6.527614 24 C 4.939419 5.511962 7.017433 5.350473 3.585204 25 C 5.612334 3.474294 4.081734 6.530769 6.170853 26 C 6.159589 6.691747 8.323204 6.587711 4.722711 27 C 5.221371 5.696014 7.002979 5.436119 4.123586 28 C 7.352499 7.803597 9.419780 7.672028 5.972102 29 C 6.582597 6.965215 8.270766 6.703736 5.508378 30 C 7.535454 7.923731 9.398110 7.723680 6.301570 31 C 8.916111 9.246791 10.699510 9.037531 7.718825 32 H 1.093567 2.823438 2.632577 2.150535 2.110572 33 H 2.842562 1.091703 3.462093 4.180637 2.622263 34 H 2.744912 1.089057 2.864843 4.224336 3.064508 35 H 2.166401 4.186601 3.544987 1.090471 2.752860 36 H 2.171145 4.246146 2.707714 1.092585 3.447078 37 H 2.163945 4.705921 4.019985 1.092507 2.726524 38 H 3.223697 2.422519 2.716315 3.776983 3.753585 39 H 3.747114 3.882961 2.129605 3.621571 4.933986 40 H 5.163913 5.067189 3.424239 5.653268 6.474371 41 H 5.620677 5.709985 3.422457 5.386040 7.020783 42 H 4.985396 2.864713 3.750290 6.271238 5.563169 43 H 4.950675 5.415576 7.178691 5.814336 3.496194 44 H 6.468058 4.457379 4.879944 7.254392 7.021526 45 H 6.339453 6.911437 8.605116 6.862626 4.847037 46 H 4.575699 5.048164 6.140496 4.718299 3.721257 47 H 8.288944 8.730179 10.411780 8.629154 6.866648 48 H 7.048924 7.364322 8.505935 7.056887 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627962 6.794394 0.000000 19 C 1.383786 2.782825 7.989657 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503147 4.153048 6.830192 4.224708 4.786088 22 C 6.652380 7.277873 1.367467 8.007320 8.547401 23 C 2.365087 2.384347 8.633149 1.386047 1.385025 24 C 7.896792 7.766724 1.475716 9.250548 9.139631 25 C 4.675770 4.180481 7.306986 5.288282 4.842675 26 C 9.120805 9.131344 2.510309 10.486268 10.498652 27 C 8.067667 7.524263 2.483249 9.374595 8.902696 28 C 10.308921 10.119094 3.780646 11.667207 11.499407 29 C 9.385730 8.689206 3.762905 10.674523 10.056103 30 C 10.429286 9.923378 4.269876 11.754465 11.300958 31 C 11.776641 11.142503 5.705296 13.086851 12.509683 32 H 2.753432 3.844318 4.310442 3.981215 4.814145 33 H 4.137564 4.473238 3.609973 5.461308 5.725488 34 H 2.924512 4.163914 4.685040 4.205070 5.162256 35 H 4.573165 3.832832 4.106381 5.595531 4.991240 36 H 3.389157 2.998896 5.355539 4.175124 3.850426 37 H 4.567144 4.625700 4.322661 5.534452 5.580564 38 H 3.998039 2.878848 4.908509 5.047143 4.192686 39 H 3.350037 1.083006 6.583924 3.865787 2.146103 40 H 2.151686 3.865191 8.644951 1.082420 3.409506 41 H 3.838781 2.163384 8.899945 3.399324 1.083099 42 H 3.403232 4.637645 7.079710 4.051991 5.151399 43 H 7.569211 8.314965 2.211930 8.913802 9.571533 44 H 5.560403 4.719856 8.034838 6.055908 5.273252 45 H 9.259942 9.533222 2.740589 10.625844 10.873236 46 H 7.289233 6.552381 2.671270 8.554090 7.922544 47 H 11.249145 11.154622 4.655520 12.615047 12.532640 48 H 9.710398 8.759418 4.630188 10.945411 10.094110 21 22 23 24 25 21 C 0.000000 22 C 6.879711 0.000000 23 C 4.794278 8.841026 0.000000 24 C 7.831654 2.538568 9.780700 0.000000 25 C 2.090241 7.712181 5.337704 8.008286 0.000000 26 C 8.956305 3.033329 11.088177 1.400292 9.210048 27 C 7.899056 3.763339 9.717082 1.400087 7.713723 28 C 9.984831 4.413438 12.185815 2.421515 10.026683 29 C 9.045015 4.946593 10.946908 2.421522 8.666565 30 C 10.025967 5.209403 12.123473 2.794359 9.781359 31 C 11.256947 6.620916 13.394927 4.229802 10.860509 32 H 4.832052 4.222209 4.842533 5.693606 5.970142 33 H 3.240695 3.837325 6.111862 4.603647 3.883706 34 H 2.645461 4.506820 5.150959 5.941756 4.135717 35 H 6.340961 4.877890 5.741599 4.913153 6.511716 36 H 6.021109 5.792350 4.342335 6.410448 6.494742 37 H 6.910500 4.659007 5.957933 5.393350 7.551700 38 H 3.707482 5.653495 5.091706 5.580992 3.188971 39 H 4.605870 7.257932 3.369883 7.385677 4.197528 40 H 4.711250 8.512571 2.161110 9.970302 6.014893 41 H 5.593970 9.417496 2.143793 9.809659 5.321483 42 H 1.080347 6.925054 4.875380 8.200721 3.149627 43 H 7.618087 1.079845 9.810919 2.943215 8.516119 44 H 3.134324 8.550983 5.900632 8.600365 1.080344 45 H 9.173167 2.746518 11.342639 2.161853 9.651690 46 H 7.210051 4.023730 8.801607 2.145956 6.906198 47 H 10.885091 5.077513 13.182003 3.404453 10.989000 48 H 9.312359 5.884862 11.087671 3.404658 8.695667 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805046 6.145932 8.074119 7.524360 8.389761 33 H 5.744723 4.810667 6.817036 6.047965 6.947980 34 H 7.008011 6.345479 8.213993 7.654673 8.499791 35 H 6.208015 4.753269 7.158081 5.933573 7.041454 36 H 7.668591 6.415692 8.736037 7.653728 8.731093 37 H 6.494412 5.650615 7.607829 6.897245 7.785107 38 H 6.940086 5.166846 7.779490 6.241396 7.477348 39 H 8.778627 6.965435 9.658687 8.037779 9.330831 40 H 11.148100 10.201853 12.377752 11.529000 12.553610 41 H 11.191362 9.445586 12.119492 10.520486 11.815856 42 H 9.257172 8.434466 10.368212 9.638351 10.542284 43 H 2.931362 4.299553 4.260162 5.300615 5.284874 44 H 9.805602 8.155462 10.514830 8.988975 10.142684 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261727 3.316129 0.000000 34 H 9.863745 2.595880 1.778730 0.000000 35 H 8.290726 3.058536 4.274435 4.726636 0.000000 36 H 10.018361 2.494293 4.741461 4.533672 1.776111 37 H 9.103994 2.475913 4.896139 4.856740 1.774528 38 H 8.643474 4.034869 2.566637 3.477957 3.475483 39 H 10.481069 4.297675 4.508465 4.620047 3.511438 40 H 13.912667 4.513629 6.141315 4.679872 6.473347 41 H 12.961108 5.788874 6.573288 6.162821 5.545005 42 H 11.821703 4.754474 3.634859 2.541871 6.739250 43 H 6.625172 5.158061 4.668448 5.281200 5.936028 44 H 11.126429 6.907394 4.773587 5.187332 7.119401 45 H 4.584070 6.830942 6.002429 7.062395 6.641851 46 H 4.598855 5.583470 4.264746 5.810332 3.948696 47 H 2.674809 8.949363 7.732850 9.072802 8.159136 48 H 2.675666 8.055524 6.498012 8.157901 6.177763 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975360 4.812360 0.000000 39 H 3.135341 4.678210 2.401713 0.000000 40 H 4.986899 6.192093 6.023740 4.948128 0.000000 41 H 4.510848 6.278299 4.741083 2.495396 4.297308 42 H 6.247493 7.042242 4.523983 5.261226 4.306530 43 H 6.831425 5.626112 6.641830 8.315988 9.351575 44 H 7.182068 8.308156 3.713299 4.573616 6.813143 45 H 7.950692 6.658860 7.493782 9.290995 11.199993 46 H 5.620716 5.092372 4.207779 5.937773 9.433579 47 H 9.705383 8.495297 8.826152 10.719883 13.288427 48 H 7.922208 7.343374 6.295813 8.002689 11.857121 41 42 43 44 45 41 H 0.000000 42 H 6.049645 0.000000 43 H 10.460687 7.595431 0.000000 44 H 5.553272 4.165320 9.357864 0.000000 45 H 11.635336 9.351935 2.297314 10.328844 0.000000 46 H 8.421689 7.814532 4.764754 7.318274 4.294074 47 H 13.172892 11.221964 4.718016 11.487163 2.455936 48 H 10.455792 9.999467 6.316579 8.894822 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833369 0.0627954 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6013843794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5592455040 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1618 1426. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3122 594. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000410 -0.000002800 -0.000001866 2 9 0.000000270 -0.000001901 -0.000000392 3 9 -0.000000245 0.000001546 0.000000153 4 8 -0.000000218 0.000001335 0.000000462 5 7 0.000000174 -0.000000752 0.000002672 6 7 0.000000045 -0.000000274 -0.000001310 7 7 0.000000009 0.000000426 0.000003473 8 7 0.000000026 -0.000000677 0.000004424 9 7 -0.000000206 0.000001686 -0.000000195 10 6 -0.000000048 0.000000136 0.000000106 11 6 0.000000019 -0.000000304 -0.000001469 12 6 0.000000131 -0.000001011 0.000001207 13 6 -0.000000113 0.000000473 0.000000105 14 6 -0.000000165 0.000000938 -0.000002530 15 6 0.000000089 -0.000001053 -0.000001483 16 6 0.000000092 -0.000000511 -0.000000267 17 6 -0.000000215 0.000001923 0.000000455 18 6 0.000000195 -0.000001227 -0.000001311 19 6 0.000000073 -0.000000212 -0.000000095 20 6 -0.000000325 0.000002299 0.000000364 21 6 0.000000343 -0.000001489 0.000003232 22 6 0.000000350 -0.000002638 -0.000001708 23 6 -0.000000181 0.000001202 0.000000180 24 6 0.000000048 -0.000000601 -0.000001157 25 6 -0.000000045 0.000000547 0.000004483 26 6 0.000000207 -0.000001385 -0.000001467 27 6 -0.000000104 0.000000788 -0.000000567 28 6 0.000000130 -0.000000803 -0.000001293 29 6 -0.000000175 0.000001384 -0.000000264 30 6 -0.000000038 0.000000596 -0.000000658 31 6 -0.000000297 0.000001153 -0.000000312 32 1 0.000000164 -0.000001138 -0.000001832 33 1 0.000000168 -0.000001216 0.000001307 34 1 0.000000334 -0.000002102 0.000000809 35 1 -0.000000278 0.000001774 -0.000002228 36 1 -0.000000228 0.000001415 -0.000002544 37 1 -0.000000118 0.000000571 -0.000003639 38 1 -0.000000180 0.000001455 0.000001513 39 1 -0.000000396 0.000002758 0.000000545 40 1 0.000000146 -0.000001046 -0.000000326 41 1 -0.000000494 0.000003396 0.000000582 42 1 0.000000352 -0.000002385 0.000002942 43 1 0.000000485 -0.000003534 -0.000001807 44 1 -0.000000135 0.000001300 0.000005278 45 1 0.000000338 -0.000002464 -0.000001972 46 1 -0.000000205 0.000001406 -0.000000267 47 1 0.000000177 -0.000001435 -0.000001516 48 1 -0.000000364 0.000002456 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005278 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000052 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -2.91D-11 DEPred=-8.15D-11 R= 3.57D-01 Trust test= 3.57D-01 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00301 0.00351 0.00501 0.00568 0.00698 Eigenvalues --- 0.00989 0.01232 0.01405 0.01531 0.01781 Eigenvalues --- 0.01850 0.01940 0.02077 0.02099 0.02139 Eigenvalues --- 0.02158 0.02163 0.02195 0.02204 0.02212 Eigenvalues --- 0.02217 0.02223 0.02225 0.02251 0.02268 Eigenvalues --- 0.02279 0.02286 0.02320 0.02477 0.02517 Eigenvalues --- 0.02763 0.02872 0.03260 0.03936 0.04909 Eigenvalues --- 0.05261 0.05422 0.05616 0.05686 0.05740 Eigenvalues --- 0.05876 0.06199 0.06360 0.06558 0.07785 Eigenvalues --- 0.08487 0.08684 0.09364 0.12422 0.14388 Eigenvalues --- 0.14792 0.15379 0.15599 0.15878 0.15996 Eigenvalues --- 0.16000 0.16005 0.16006 0.16012 0.16026 Eigenvalues --- 0.16053 0.16112 0.16234 0.16363 0.17063 Eigenvalues --- 0.18077 0.19998 0.21988 0.22090 0.22772 Eigenvalues --- 0.23036 0.23293 0.23828 0.24087 0.24382 Eigenvalues --- 0.24593 0.24763 0.25000 0.25000 0.25247 Eigenvalues --- 0.25742 0.25977 0.26653 0.27800 0.28913 Eigenvalues --- 0.29374 0.29718 0.31516 0.32188 0.32703 Eigenvalues --- 0.33105 0.33903 0.34514 0.34537 0.34621 Eigenvalues --- 0.34678 0.34853 0.35065 0.35452 0.35487 Eigenvalues --- 0.35500 0.35561 0.35628 0.35660 0.35725 Eigenvalues --- 0.35898 0.36006 0.36071 0.36350 0.36844 Eigenvalues --- 0.40136 0.42200 0.42275 0.42617 0.43552 Eigenvalues --- 0.43600 0.44481 0.44891 0.46060 0.46489 Eigenvalues --- 0.46733 0.47249 0.47557 0.47882 0.48060 Eigenvalues --- 0.48444 0.49221 0.50214 0.50819 0.52387 Eigenvalues --- 0.52743 0.53616 0.55211 0.56430 0.61289 Eigenvalues --- 0.64510 0.66685 1.27968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-5.78187472D-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: 0.75999 0.24001 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49992 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-0.00000 3.14063 D97 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D101 -3.13027 -0.00000 -0.00000 -0.00000 -0.00000 -3.13027 D102 0.02489 -0.00000 0.00000 -0.00000 -0.00000 0.02489 D103 0.00963 -0.00000 -0.00000 -0.00000 -0.00000 0.00963 D104 -3.11839 0.00000 0.00000 -0.00000 0.00000 -3.11839 D105 3.13232 0.00000 0.00000 -0.00000 0.00000 3.13232 D106 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D107 -0.00762 0.00000 0.00000 -0.00000 -0.00000 -0.00762 D108 3.13607 0.00000 -0.00000 0.00000 0.00000 3.13607 D109 -0.00514 0.00000 0.00000 0.00000 0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D111 3.12309 -0.00000 -0.00000 0.00000 -0.00000 3.12309 D112 -0.01174 -0.00000 -0.00000 -0.00000 -0.00000 -0.01174 D113 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D115 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D116 0.00088 -0.00000 0.00000 -0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 0.00000 -0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 0.00000 -0.00000 3.13338 D120 -0.00525 0.00000 -0.00000 0.00000 0.00000 -0.00525 D121 0.00344 -0.00000 -0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-6.187257D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758882 -1.708904 2.595359 2 9 0 -3.549893 -0.981848 1.771369 3 9 0 -6.992984 -0.952882 -1.393254 4 8 0 -0.814897 0.231184 -1.270379 5 7 0 -2.111712 2.017692 0.699424 6 7 0 1.553702 -1.055952 0.250850 7 7 0 -1.843990 2.724635 -0.423039 8 7 0 -3.651442 3.571108 0.626990 9 7 0 8.626120 1.001759 -1.667468 10 6 0 -1.512630 -0.224621 -0.138033 11 6 0 -0.879759 -1.584684 0.284820 12 6 0 -1.359965 0.815565 0.999479 13 6 0 -2.998400 -0.432619 -0.467549 14 6 0 -0.817429 -2.562701 -0.892878 15 6 0 0.487345 -1.413751 0.896252 16 6 0 -3.943221 -0.796302 0.490269 17 6 0 -3.470658 -0.255257 -1.767947 18 6 0 2.655980 -0.987375 1.076714 19 6 0 -5.286858 -0.977065 0.213094 20 6 0 -4.810295 -0.426559 -2.099262 21 6 0 -3.195463 2.528530 1.301666 22 6 0 2.413455 -1.305291 2.384413 23 6 0 -5.696586 -0.784495 -1.096932 24 6 0 3.950452 -0.574595 0.500787 25 6 0 -2.794207 3.643727 -0.420089 26 6 0 5.148898 -0.723961 1.209471 27 6 0 3.985161 -0.018184 -0.783521 28 6 0 6.353253 -0.318247 0.657516 29 6 0 5.184378 0.389006 -1.346555 30 6 0 6.374165 0.241673 -0.625163 31 6 0 7.619612 0.661843 -1.202067 32 1 0 -1.533298 -2.001981 1.055948 33 1 0 -0.304779 1.077911 1.097314 34 1 0 -1.724092 0.427692 1.949748 35 1 0 -0.155900 -2.177040 -1.669262 36 1 0 -1.812408 -2.713213 -1.318445 37 1 0 -0.436381 -3.529184 -0.554818 38 1 0 -1.006736 1.179318 -1.369384 39 1 0 -2.756422 0.018028 -2.534813 40 1 0 -5.984388 -1.255926 0.992402 41 1 0 -5.164712 -0.286477 -3.113101 42 1 0 -3.603668 2.118399 2.213977 43 1 0 3.097930 -1.312058 3.219585 44 1 0 -2.863448 4.390506 -1.197694 45 1 0 5.150324 -1.171933 2.196989 46 1 0 3.058048 0.092304 -1.333331 47 1 0 7.277065 -0.438545 1.211729 48 1 0 5.203447 0.821583 -2.340408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446697 0.000000 3 F 8.750544 4.676596 0.000000 4 O 4.602678 4.266601 6.291730 0.000000 5 N 5.071725 3.494950 6.085262 2.958625 0.000000 6 N 2.560235 5.325801 8.703996 3.095338 4.804557 7 N 5.961705 4.632878 6.401374 2.827422 1.353280 8 N 7.155694 4.695671 5.976100 4.775048 2.188404 9 N 9.349482 12.806857 15.743323 9.480731 11.042433 10 C 3.851531 2.893036 5.669234 1.405986 2.467428 11 C 2.835342 3.114941 6.370763 2.391700 3.829715 12 C 3.661870 2.936375 6.370516 2.406420 1.449229 13 C 5.012731 2.370349 4.133316 2.419268 2.855181 14 C 3.921928 4.130819 6.401513 2.819274 5.019023 15 C 1.745798 4.153512 7.836425 3.015947 4.309134 16 C 5.232018 1.352905 3.587928 3.733902 3.364035 17 C 6.248242 3.613997 3.610243 2.745408 3.619523 18 C 2.534929 6.244633 9.960142 4.363567 5.648333 19 C 6.539247 2.333515 2.343459 4.864051 4.391655 20 C 7.395918 4.108375 2.353634 4.133144 4.592314 21 C 5.938547 3.559354 5.814120 4.190503 1.340958 22 C 1.716103 6.003496 10.142783 5.112780 5.861616 23 C 7.494038 3.588090 1.340451 4.989246 4.891877 24 C 3.982462 7.618098 11.112573 5.147315 6.596154 25 C 7.097043 5.173925 6.301237 4.035605 2.088803 26 C 4.707764 8.720735 12.419818 6.529074 7.777743 27 C 4.968323 8.014559 11.034722 4.831125 6.596649 28 C 6.081624 9.987660 13.517783 7.443187 8.781458 29 C 6.286884 9.374870 12.251162 6.001834 7.750586 30 C 6.760763 10.282378 13.442380 7.217965 8.770341 31 C 8.192099 11.674797 14.702783 8.445772 10.007630 32 H 2.776647 2.370476 6.075143 3.303774 4.076695 33 H 3.337941 3.902272 7.420184 2.565762 2.075214 34 H 3.338715 2.313477 6.390842 3.351786 2.059529 35 H 4.386680 4.978516 6.951292 2.528424 5.199197 36 H 4.789366 3.945051 5.471995 3.109150 5.151974 37 H 3.829581 4.646937 7.094318 3.846514 5.928549 38 H 5.213292 4.582862 6.354684 0.972400 2.490745 39 H 6.454326 4.491387 4.493804 2.326747 3.856759 40 H 6.945959 2.570733 2.607769 5.835693 5.079372 41 H 8.348579 5.191265 2.597027 4.752314 5.400495 42 H 5.815973 3.132144 5.825147 4.845571 2.128366 43 H 2.453220 6.811749 11.101073 6.152364 6.676737 44 H 8.044335 6.176466 6.755968 4.637003 3.129602 45 H 4.442049 8.712696 12.664823 7.040968 8.071777 46 H 4.895418 7.379557 10.105407 3.875946 5.879255 47 H 6.783432 10.855017 14.514984 8.490538 9.718266 48 H 7.107694 9.837685 12.361179 6.141172 8.011418 6 7 8 9 10 6 N 0.000000 7 N 5.127502 0.000000 8 N 6.974574 2.255207 0.000000 9 N 7.611387 10.683637 12.751651 0.000000 10 C 3.200740 2.981466 4.423498 10.326540 0.000000 11 C 2.490471 4.472252 5.863573 10.043050 1.558557 12 C 3.542948 2.429482 3.603141 10.337754 1.548945 13 C 4.650406 3.361978 4.201702 11.773984 1.536020 14 C 3.033260 5.406524 6.925694 10.123536 2.553373 15 C 1.296797 4.929695 6.484664 8.868314 2.546306 16 C 5.508258 4.199750 4.379280 12.879331 2.574754 17 C 5.473650 3.651655 4.517684 12.162328 2.547829 18 C 1.379048 6.023123 7.795228 6.865111 4.408482 19 C 6.841120 5.095154 4.850955 14.178266 3.864487 20 C 6.813195 4.640982 4.975613 13.519015 3.842108 21 C 6.042128 2.199896 1.322903 12.283998 3.533342 22 C 2.313750 6.499841 7.978143 7.767717 4.790065 23 C 7.379491 5.254581 5.111340 14.444934 4.328791 24 C 2.457353 6.731562 8.659767 5.389628 5.511428 25 C 6.437504 1.321988 1.355175 11.788122 4.084864 26 C 3.735587 7.966077 9.809836 4.831765 6.814768 27 C 2.838816 6.452287 8.555130 4.833233 5.539402 28 C 4.872913 8.810308 10.734148 3.509115 7.906566 29 C 4.221541 7.463645 9.596476 3.510561 6.832787 30 C 5.068342 8.587434 10.637942 2.595271 7.915570 31 C 6.469702 9.717086 11.783290 1.159827 9.236657 32 H 3.327570 4.962341 5.977445 10.938611 2.141267 33 H 2.953613 2.718886 4.199688 9.349372 2.163695 34 H 3.978868 3.304609 3.917324 10.979103 2.197513 35 H 2.804711 5.331898 7.108641 9.339627 2.827953 36 H 4.066927 5.511165 6.830772 11.085382 2.770618 37 H 3.275119 6.411629 7.883364 10.192956 3.500308 38 H 3.765294 1.996138 4.086641 9.639102 1.934735 39 H 5.243141 3.552161 4.839672 11.457848 2.711171 40 H 7.577116 5.915339 5.373678 15.021284 4.726319 41 H 7.552837 5.227851 5.582045 13.926106 4.710898 42 H 6.366226 3.227668 2.152016 12.879449 3.923536 43 H 3.356132 7.347528 8.724728 7.732911 5.806323 44 H 7.160545 2.101074 2.149841 11.988097 4.924123 45 H 4.091038 8.424263 10.120890 5.633837 7.123530 46 H 2.468031 5.638065 7.807829 5.651741 4.735006 47 H 5.836211 9.791415 11.655535 3.490587 8.895300 48 H 4.853905 7.547468 9.735214 3.492850 7.144976 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526252 2.528755 0.000000 14 C 1.532115 3.909993 3.078114 0.000000 15 C 1.507329 2.897078 3.869495 2.494697 0.000000 16 C 3.169945 3.087170 1.393689 3.847575 4.491768 17 C 3.562862 3.641474 1.394819 3.623488 4.909771 18 C 3.672238 4.402769 5.887658 4.292496 2.217508 19 C 4.449367 4.387757 2.448824 4.869621 5.830851 20 C 4.740697 4.801025 2.438337 4.686304 6.165440 21 C 4.828560 2.528758 3.455049 6.032554 5.410085 22 C 3.915560 4.544753 6.179273 4.770779 2.436449 23 C 5.074580 5.075570 2.792874 5.197098 6.527614 24 C 4.939419 5.511966 7.017433 5.350473 3.585204 25 C 5.612333 3.474294 4.081732 6.530768 6.170852 26 C 6.159589 6.691752 8.323205 6.587708 4.722710 27 C 5.221372 5.696016 7.002979 5.436120 4.123586 28 C 7.352498 7.803602 9.419781 7.672026 5.972102 29 C 6.582598 6.965217 8.270766 6.703737 5.508378 30 C 7.535454 7.923735 9.398110 7.723679 6.301570 31 C 8.916110 9.246796 10.699511 9.037530 7.718825 32 H 1.093567 2.823437 2.632578 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180638 2.622264 34 H 2.744912 1.089057 2.864842 4.224336 3.064510 35 H 2.166401 4.186602 3.544986 1.090471 2.752860 36 H 2.171145 4.246145 2.707713 1.092585 3.447078 37 H 2.163945 4.705921 4.019984 1.092507 2.726524 38 H 3.223697 2.422519 2.716316 3.776983 3.753584 39 H 3.747116 3.882960 2.129605 3.621575 4.933987 40 H 5.163912 5.067189 3.424239 5.653265 6.474371 41 H 5.620679 5.709983 3.422457 5.386042 7.020784 42 H 4.985393 2.864713 3.750282 6.271233 5.563170 43 H 4.950675 5.415578 7.178691 5.814336 3.496194 44 H 6.468057 4.457379 4.879944 7.254391 7.021526 45 H 6.339452 6.911443 8.605117 6.862623 4.847036 46 H 4.575700 5.048164 6.140496 4.718302 3.721258 47 H 8.288943 8.730185 10.411781 8.629151 6.866647 48 H 7.048925 7.364324 8.505934 7.056889 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627962 6.794394 0.000000 19 C 1.383786 2.782825 7.989658 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503144 4.153039 6.830197 4.224703 4.786078 22 C 6.652381 7.277874 1.367467 8.007321 8.547402 23 C 2.365087 2.384347 8.633149 1.386047 1.385025 24 C 7.896793 7.766724 1.475716 9.250549 9.139631 25 C 4.675771 4.180476 7.306988 5.288284 4.842670 26 C 9.120807 9.131344 2.510309 10.486269 10.498652 27 C 8.067667 7.524263 2.483250 9.374595 8.902696 28 C 10.308923 10.119094 3.780646 11.667208 11.499407 29 C 9.385730 8.689205 3.762905 10.674523 10.056103 30 C 10.429287 9.923378 4.269876 11.754465 11.300958 31 C 11.776642 11.142503 5.705296 13.086851 12.509683 32 H 2.753431 3.844319 4.310442 3.981215 4.814147 33 H 4.137564 4.473237 3.609976 5.461308 5.725487 34 H 2.924512 4.163913 4.685044 4.205070 5.162255 35 H 4.573162 3.832833 4.106380 5.595528 4.991240 36 H 3.389153 2.998899 5.355539 4.175120 3.850427 37 H 4.567141 4.625702 4.322660 5.534450 5.580566 38 H 3.998041 2.878849 4.908507 5.047145 4.192687 39 H 3.350037 1.083006 6.583925 3.865787 2.146103 40 H 2.151686 3.865191 8.644951 1.082420 3.409506 41 H 3.838781 2.163384 8.899946 3.399324 1.083099 42 H 3.403225 4.637634 7.079717 4.051982 5.151387 43 H 7.569212 8.314966 2.211930 8.913803 9.571534 44 H 5.560405 4.719852 8.034838 6.055910 5.273248 45 H 9.259943 9.533223 2.740589 10.625845 10.873237 46 H 7.289232 6.552381 2.671270 8.554089 7.922543 47 H 11.249147 11.154623 4.655520 12.615048 12.532640 48 H 9.710398 8.759418 4.630188 10.945411 10.094109 21 22 23 24 25 21 C 0.000000 22 C 6.879716 0.000000 23 C 4.794270 8.841027 0.000000 24 C 7.831660 2.538568 9.780700 0.000000 25 C 2.090241 7.712182 5.337702 8.008288 0.000000 26 C 8.956315 3.033329 11.088178 1.400292 9.210054 27 C 7.899059 3.763338 9.717082 1.400087 7.713722 28 C 9.984841 4.413439 12.185815 2.421514 10.026689 29 C 9.045020 4.946593 10.946908 2.421522 8.666566 30 C 10.025975 5.209403 12.123473 2.794359 9.781363 31 C 11.256956 6.620916 13.394927 4.229802 10.860513 32 H 4.832049 4.222209 4.842534 5.693606 5.970142 33 H 3.240696 3.837327 6.111862 4.603652 3.883706 34 H 2.645461 4.506824 5.150958 5.941761 4.135717 35 H 6.340958 4.877890 5.741598 4.913152 6.511714 36 H 6.021104 5.792350 4.342334 6.410448 6.494741 37 H 6.910497 4.659007 5.957933 5.393348 7.551698 38 H 3.707480 5.653493 5.091708 5.580991 3.188969 39 H 4.605860 7.257933 3.369883 7.385677 4.197520 40 H 4.711247 8.512572 2.161110 9.970303 6.014896 41 H 5.593959 9.417497 2.143793 9.809659 5.321476 42 H 1.080347 6.925061 4.875368 8.200729 3.149627 43 H 7.618092 1.079845 9.810920 2.943215 8.516121 44 H 3.134324 8.550983 5.900632 8.600366 1.080344 45 H 9.173178 2.746519 11.342640 2.161853 9.651697 46 H 7.210050 4.023729 8.801607 2.145956 6.906194 47 H 10.885103 5.077513 13.182003 3.404453 10.989008 48 H 9.312361 5.884861 11.087671 3.404658 8.695665 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805046 6.145932 8.074119 7.524361 8.389761 33 H 5.744730 4.810670 6.817043 6.047969 6.947986 34 H 7.008018 6.345482 8.214000 7.654676 8.499797 35 H 6.208013 4.753270 7.158078 5.933574 7.041453 36 H 7.668589 6.415693 8.736035 7.653728 8.731091 37 H 6.494408 5.650616 7.607825 6.897245 7.785104 38 H 6.940086 5.166844 7.779490 6.241394 7.477348 39 H 8.778628 6.965434 9.658687 8.037779 9.330830 40 H 11.148101 10.201853 12.377753 11.529000 12.553611 41 H 11.191362 9.445586 12.119492 10.520486 11.815856 42 H 9.257184 8.434471 10.368225 9.638357 10.542294 43 H 2.931363 4.299552 4.260163 5.300615 5.284874 44 H 9.805606 8.155460 10.514834 8.988975 10.142687 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261733 3.316128 0.000000 34 H 9.863750 2.595880 1.778730 0.000000 35 H 8.290724 3.058536 4.274437 4.726636 0.000000 36 H 10.018360 2.494293 4.741461 4.533671 1.776111 37 H 9.103991 2.475913 4.896140 4.856740 1.774528 38 H 8.643474 4.034869 2.566637 3.477956 3.475484 39 H 10.481068 4.297678 4.508464 4.620045 3.511441 40 H 13.912668 4.513628 6.141316 4.679871 6.473343 41 H 12.961107 5.788877 6.573287 6.162820 5.545006 42 H 11.821714 4.754470 3.634861 2.541871 6.739246 43 H 6.625172 5.158061 4.668449 5.281204 5.936028 44 H 11.126432 6.907393 4.773587 5.187332 7.119399 45 H 4.584070 6.830941 6.002436 7.062402 6.641848 46 H 4.598855 5.583470 4.264747 5.810333 3.948700 47 H 2.674809 8.949362 7.732857 9.072809 8.159132 48 H 2.675666 8.055525 6.498014 8.157904 6.177765 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975362 4.812361 0.000000 39 H 3.135346 4.678214 2.401712 0.000000 40 H 4.986895 6.192090 6.023742 4.948128 0.000000 41 H 4.510852 6.278302 4.741083 2.495396 4.297308 42 H 6.247486 7.042238 4.523981 5.261215 4.306522 43 H 6.831425 5.626111 6.641828 8.315989 9.351577 44 H 7.182067 8.308154 3.713298 4.573609 6.813147 45 H 7.950688 6.658855 7.493783 9.290995 11.199995 46 H 5.620719 5.092376 4.207775 5.937772 9.433579 47 H 9.705380 8.495292 8.826153 10.719883 13.288429 48 H 7.922210 7.343376 6.295811 8.002688 11.857121 41 42 43 44 45 41 H 0.000000 42 H 6.049632 0.000000 43 H 10.460687 7.595439 0.000000 44 H 5.553266 4.165320 9.357864 0.000000 45 H 11.635336 9.351949 2.297316 10.328850 0.000000 46 H 8.421688 7.814532 4.764753 7.318269 4.294074 47 H 13.172892 11.221979 4.718017 11.487169 2.455936 48 H 10.455791 9.999471 6.316578 8.894819 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833371 0.0627953 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6014195313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5592806447 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3342 2933. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3470 3240. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000426 -0.000002833 -0.000001895 2 9 0.000000258 -0.000001886 -0.000000402 3 9 -0.000000267 0.000001543 0.000000149 4 8 -0.000000202 0.000001353 0.000000478 5 7 0.000000108 -0.000000761 0.000002630 6 7 0.000000048 -0.000000317 -0.000001339 7 7 -0.000000132 0.000000195 0.000003438 8 7 0.000000162 -0.000000515 0.000004540 9 7 -0.000000171 0.000001732 -0.000000190 10 6 -0.000000076 0.000000123 0.000000135 11 6 0.000000014 -0.000000307 -0.000001479 12 6 0.000000108 -0.000000972 0.000001168 13 6 -0.000000168 0.000000468 0.000000114 14 6 -0.000000167 0.000000936 -0.000002535 15 6 0.000000040 -0.000001015 -0.000001458 16 6 0.000000116 -0.000000463 -0.000000318 17 6 -0.000000170 0.000001887 0.000000505 18 6 0.000000221 -0.000001192 -0.000001267 19 6 0.000000091 -0.000000175 -0.000000071 20 6 -0.000000318 0.000002277 0.000000339 21 6 0.000000494 -0.000001520 0.000003248 22 6 0.000000353 -0.000002643 -0.000001705 23 6 -0.000000179 0.000001211 0.000000202 24 6 0.000000030 -0.000000611 -0.000001168 25 6 -0.000000118 0.000000575 0.000004437 26 6 0.000000234 -0.000001364 -0.000001451 27 6 -0.000000092 0.000000762 -0.000000604 28 6 0.000000122 -0.000000703 -0.000001350 29 6 -0.000000085 0.000001326 -0.000000231 30 6 0.000000021 0.000000627 -0.000000689 31 6 -0.000000460 0.000001079 -0.000000254 32 1 0.000000175 -0.000001145 -0.000001835 33 1 0.000000172 -0.000001221 0.000001314 34 1 0.000000341 -0.000002094 0.000000792 35 1 -0.000000275 0.000001773 -0.000002230 36 1 -0.000000219 0.000001418 -0.000002542 37 1 -0.000000117 0.000000569 -0.000003641 38 1 -0.000000189 0.000001450 0.000001511 39 1 -0.000000400 0.000002715 0.000000534 40 1 0.000000136 -0.000001022 -0.000000324 41 1 -0.000000496 0.000003373 0.000000571 42 1 0.000000378 -0.000002345 0.000002966 43 1 0.000000489 -0.000003534 -0.000001814 44 1 -0.000000138 0.000001305 0.000005269 45 1 0.000000325 -0.000002435 -0.000001946 46 1 -0.000000205 0.000001353 -0.000000288 47 1 0.000000154 -0.000001387 -0.000001491 48 1 -0.000000370 0.000002412 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005269 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000445 RMS 0.000000078 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= -4.55D-13 DEPred=-6.19D-12 R= 7.35D-02 Trust test= 7.35D-02 RLast= 1.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00301 0.00351 0.00501 0.00568 0.00698 Eigenvalues --- 0.00989 0.01232 0.01405 0.01531 0.01781 Eigenvalues --- 0.01850 0.01940 0.02077 0.02099 0.02139 Eigenvalues --- 0.02158 0.02163 0.02195 0.02204 0.02212 Eigenvalues --- 0.02217 0.02223 0.02225 0.02251 0.02268 Eigenvalues --- 0.02279 0.02286 0.02320 0.02477 0.02517 Eigenvalues --- 0.02763 0.02872 0.03260 0.03936 0.04909 Eigenvalues --- 0.05261 0.05422 0.05616 0.05686 0.05740 Eigenvalues --- 0.05876 0.06199 0.06360 0.06558 0.07785 Eigenvalues --- 0.08487 0.08684 0.09364 0.12422 0.14388 Eigenvalues --- 0.14792 0.15379 0.15599 0.15878 0.15996 Eigenvalues --- 0.16000 0.16005 0.16006 0.16012 0.16026 Eigenvalues --- 0.16053 0.16112 0.16234 0.16363 0.17063 Eigenvalues --- 0.18077 0.19998 0.21988 0.22090 0.22772 Eigenvalues --- 0.23036 0.23293 0.23828 0.24087 0.24382 Eigenvalues --- 0.24593 0.24763 0.25000 0.25000 0.25247 Eigenvalues --- 0.25742 0.25977 0.26653 0.27800 0.28913 Eigenvalues --- 0.29374 0.29718 0.31516 0.32188 0.32703 Eigenvalues --- 0.33105 0.33903 0.34514 0.34537 0.34621 Eigenvalues --- 0.34678 0.34853 0.35065 0.35452 0.35487 Eigenvalues --- 0.35500 0.35561 0.35628 0.35660 0.35725 Eigenvalues --- 0.35898 0.36006 0.36071 0.36350 0.36844 Eigenvalues --- 0.40136 0.42200 0.42275 0.42617 0.43552 Eigenvalues --- 0.43600 0.44481 0.44891 0.46060 0.46489 Eigenvalues --- 0.46733 0.47249 0.47557 0.47882 0.48060 Eigenvalues --- 0.48444 0.49221 0.50214 0.50819 0.52387 Eigenvalues --- 0.52743 0.53616 0.55211 0.56430 0.61289 Eigenvalues --- 0.64510 0.66685 1.27968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.09012549D-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= 3.00896431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 -0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71259 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 -0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 -0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 -0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 -0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 -0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 -0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A15 1.94445 0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 -0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 0.00000 0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 -0.00000 0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 0.00000 -0.00000 -0.00000 1.87471 A21 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A23 1.87827 -0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 -0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A27 2.14558 0.00000 0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 -0.00000 0.00000 0.00000 0.00000 2.10632 A29 2.03128 0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 0.00000 0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18366 0.00000 0.00000 0.00000 0.00000 2.18366 A39 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13251 0.00000 0.00000 0.00000 0.00000 2.13251 A43 2.05890 0.00000 0.00000 0.00000 0.00000 2.05890 A44 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A45 2.00355 0.00000 0.00000 -0.00000 -0.00000 2.00355 A46 2.07296 0.00000 0.00000 -0.00000 -0.00000 2.07296 A47 2.20659 -0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 A49 2.11199 0.00000 0.00000 -0.00000 -0.00000 2.11199 A50 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A51 2.06676 -0.00000 0.00000 -0.00000 -0.00000 2.06675 A52 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A53 2.09606 0.00000 0.00000 0.00000 0.00000 2.09606 A54 1.92810 0.00000 0.00000 -0.00000 -0.00000 1.92810 A55 2.14125 -0.00000 0.00000 0.00000 0.00000 2.14125 A56 2.21382 -0.00000 0.00000 -0.00000 -0.00000 2.21382 A57 1.92114 0.00000 0.00000 0.00000 0.00000 1.92114 A58 2.11133 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09460 A78 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A79 2.10003 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A80 2.09408 0.00000 0.00000 -0.00000 -0.00000 2.09408 A81 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A82 2.09249 -0.00000 0.00000 0.00000 0.00000 2.09249 A83 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.14068 0.00000 0.00000 0.00001 0.00001 3.14069 D3 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D4 3.12241 -0.00000 0.00000 -0.00000 -0.00000 3.12241 D5 -2.83878 0.00000 0.00000 -0.00001 -0.00001 -2.83879 D6 -0.75326 -0.00000 0.00000 -0.00001 -0.00001 -0.75328 D7 1.36095 0.00000 0.00000 -0.00001 -0.00001 1.36094 D8 3.03683 0.00000 0.00000 0.00001 0.00001 3.03684 D9 0.01047 0.00000 0.00000 -0.00000 -0.00000 0.01047 D10 -1.02958 0.00000 0.00000 0.00002 0.00002 -1.02957 D11 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0.00000 0.00000 0.00000 0.00000 0.00963 D104 -3.11839 -0.00000 0.00000 -0.00000 -0.00000 -3.11839 D105 3.13232 -0.00000 0.00000 -0.00000 -0.00000 3.13231 D106 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D107 -0.00762 -0.00000 0.00000 -0.00000 -0.00000 -0.00762 D108 3.13607 -0.00000 0.00000 0.00000 0.00000 3.13607 D109 -0.00514 -0.00000 0.00000 -0.00000 -0.00000 -0.00514 D110 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D111 3.12309 0.00000 0.00000 0.00000 0.00000 3.12309 D112 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D113 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D114 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00087 D117 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 -0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 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 0.000031 0.000004 NO Predicted change in Energy=-3.154342D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758872 -1.708936 2.595341 2 9 0 -3.549885 -0.981820 1.771375 3 9 0 -6.992997 -0.952865 -1.393225 4 8 0 -0.814901 0.231171 -1.270400 5 7 0 -2.111693 2.017684 0.699414 6 7 0 1.553698 -1.055967 0.250839 7 7 0 -1.843995 2.724616 -0.423061 8 7 0 -3.651392 3.571131 0.627027 9 7 0 8.626110 1.001808 -1.667434 10 6 0 -1.512629 -0.224631 -0.138050 11 6 0 -0.879764 -1.584697 0.284799 12 6 0 -1.359947 0.815555 0.999460 13 6 0 -2.998403 -0.432620 -0.467553 14 6 0 -0.817435 -2.562711 -0.892902 15 6 0 0.487340 -1.413771 0.896236 16 6 0 -3.943220 -0.796284 0.490276 17 6 0 -3.470668 -0.255272 -1.767951 18 6 0 2.655973 -0.987390 1.076708 19 6 0 -5.286861 -0.977040 0.213111 20 6 0 -4.810309 -0.426569 -2.099255 21 6 0 -3.195410 2.528549 1.301694 22 6 0 2.413444 -1.305316 2.384405 23 6 0 -5.696596 -0.784484 -1.096914 24 6 0 3.950445 -0.574599 0.500788 25 6 0 -2.794196 3.643725 -0.420084 26 6 0 5.148886 -0.723929 1.209490 27 6 0 3.985160 -0.018213 -0.783530 28 6 0 6.353240 -0.318202 0.657544 29 6 0 5.184377 0.388989 -1.346556 30 6 0 6.374157 0.241694 -0.625146 31 6 0 7.619603 0.661879 -1.202041 32 1 0 -1.533305 -2.001995 1.055925 33 1 0 -0.304758 1.077896 1.097282 34 1 0 -1.724065 0.427684 1.949734 35 1 0 -0.155901 -2.177050 -1.669282 36 1 0 -1.812412 -2.713216 -1.318472 37 1 0 -0.436392 -3.529197 -0.554844 38 1 0 -1.006745 1.179304 -1.369409 39 1 0 -2.756435 0.017997 -2.534825 40 1 0 -5.984387 -1.255886 0.992428 41 1 0 -5.164731 -0.286498 -3.113094 42 1 0 -3.603590 2.118431 2.214021 43 1 0 3.097915 -1.312086 3.219579 44 1 0 -2.863451 4.390500 -1.197692 45 1 0 5.150307 -1.171881 2.197017 46 1 0 3.058052 0.092247 -1.333354 47 1 0 7.277046 -0.438471 1.211771 48 1 0 5.203450 0.821548 -2.340417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446685 0.000000 3 F 8.750530 4.676596 0.000000 4 O 4.602687 4.266600 6.291732 0.000000 5 N 5.071724 3.494929 6.085264 2.958626 0.000000 6 N 2.560235 5.325795 8.703998 3.095345 4.804544 7 N 5.961716 4.632848 6.401352 2.827418 1.353279 8 N 7.155683 4.695658 5.976143 4.775065 2.188404 9 N 9.349482 12.806836 15.743330 9.480729 11.042390 10 C 3.851533 2.893035 5.669235 1.405986 2.467428 11 C 2.835342 3.114950 6.370761 2.391700 3.829714 12 C 3.661869 2.936365 6.370518 2.406418 1.449229 13 C 5.012726 2.370348 4.133316 2.419269 2.855181 14 C 3.921927 4.130844 6.401523 2.819270 5.019023 15 C 1.745797 4.153509 7.836422 3.015954 4.309129 16 C 5.232008 1.352905 3.587928 3.733902 3.364023 17 C 6.248237 3.613996 3.610243 2.745411 3.619535 18 C 2.534929 6.244620 9.960140 4.363575 5.648315 19 C 6.539234 2.333515 2.343459 4.864052 4.391646 20 C 7.395909 4.108375 2.353634 4.133146 4.592325 21 C 5.938531 3.559347 5.814164 4.190518 1.340957 22 C 1.716103 6.003478 10.142773 5.112788 5.861602 23 C 7.494026 3.588090 1.340451 4.989248 4.891878 24 C 3.982463 7.618082 11.112574 5.147320 6.596128 25 C 7.097046 5.173899 6.301236 4.035613 2.088803 26 C 4.707764 8.720713 12.419817 6.529076 7.777700 27 C 4.968324 8.014549 11.034729 4.831131 6.596637 28 C 6.081624 9.987637 13.517784 7.443186 8.781412 29 C 6.286886 9.374857 12.251171 6.001837 7.750566 30 C 6.760763 10.282360 13.442385 7.217965 8.770305 31 C 8.192100 11.674777 14.702790 8.445771 10.007590 32 H 2.776645 2.370489 6.075134 3.303774 4.076696 33 H 3.337952 3.902266 7.420186 2.565757 2.075214 34 H 3.338702 2.313468 6.390848 3.351784 2.059528 35 H 4.386678 4.978536 6.951310 2.528421 5.199196 36 H 4.789364 3.945085 5.472009 3.109140 5.151976 37 H 3.829578 4.646962 7.094324 3.846512 5.928548 38 H 5.213307 4.582853 6.354678 0.972400 2.490747 39 H 6.454323 4.491386 4.493804 2.326750 3.856779 40 H 6.945943 2.570733 2.607769 5.835693 5.079358 41 H 8.348570 5.191265 2.597027 4.752317 5.400510 42 H 5.815946 3.132153 5.825218 4.845589 2.128366 43 H 2.453220 6.811727 11.101059 6.152373 6.676722 44 H 8.044343 6.176438 6.755956 4.637010 3.129602 45 H 4.442049 8.712672 12.664820 7.040970 8.071728 46 H 4.895420 7.379553 10.105416 3.875956 5.879262 47 H 6.783431 10.854991 14.514983 8.490537 9.718211 48 H 7.107695 9.837675 12.361191 6.141176 8.011407 6 7 8 9 10 6 N 0.000000 7 N 5.127502 0.000000 8 N 6.974563 2.255206 0.000000 9 N 7.611387 10.683616 12.751590 0.000000 10 C 3.200737 2.981458 4.423512 10.326529 0.000000 11 C 2.490471 4.472247 5.863584 10.043050 1.558558 12 C 3.542931 2.429482 3.603141 10.337715 1.548944 13 C 4.650406 3.361960 4.201728 11.773980 1.536020 14 C 3.033265 5.406515 6.925714 10.123548 2.553373 15 C 1.296797 4.929698 6.484661 8.868315 2.546307 16 C 5.508256 4.199723 4.379290 12.879321 2.574753 17 C 5.473654 3.651647 4.517736 12.162335 2.547829 18 C 1.379048 6.023124 7.795203 6.865112 4.408479 19 C 6.841119 5.095125 4.850973 14.178260 3.864487 20 C 6.813198 4.640970 4.975671 13.519027 3.842108 21 C 6.042109 2.199896 1.322903 12.283932 3.533357 22 C 2.313750 6.499847 7.978117 7.767718 4.790063 23 C 7.379493 5.254560 5.111381 14.444938 4.328791 24 C 2.457353 6.731557 8.659732 5.389628 5.511422 25 C 6.437502 1.321988 1.355174 11.788087 4.084867 26 C 3.735590 7.966058 9.809776 4.831765 6.814759 27 C 2.838813 6.452295 8.555115 4.833233 5.539399 28 C 4.872915 8.810285 10.734082 3.509115 7.906555 29 C 4.221539 7.463646 9.596451 3.510561 6.832782 30 C 5.068343 8.587419 10.637891 2.595270 7.915562 31 C 6.469703 9.717067 11.783233 1.159827 9.236647 32 H 3.327570 4.962336 5.977456 10.938612 2.141267 33 H 2.953590 2.718894 4.199681 9.349324 2.163694 34 H 3.978843 3.304609 3.917321 10.979054 2.197512 35 H 2.804715 5.331891 7.108662 9.339639 2.827954 36 H 4.066930 5.511151 6.830800 11.085393 2.770618 37 H 3.275127 6.411622 7.883381 10.192979 3.500309 38 H 3.765303 1.996135 4.086656 9.639098 1.934734 39 H 5.243146 3.552166 4.839733 11.457861 2.711172 40 H 7.577114 5.915307 5.373683 15.021274 4.726319 41 H 7.552842 5.227845 5.582114 13.926125 4.710898 42 H 6.366201 3.227667 2.152016 12.879367 3.923556 43 H 3.356132 7.347536 8.724694 7.732913 5.806320 44 H 7.160549 2.101074 2.149841 11.988073 4.924124 45 H 4.091044 8.424237 10.120818 5.633836 7.123521 46 H 2.468025 5.638091 7.807841 5.651741 4.735007 47 H 5.836215 9.791384 11.655454 3.490587 8.895287 48 H 4.853902 7.547477 9.735203 3.492850 7.144973 11 12 13 14 15 11 C 0.000000 12 C 2.550005 0.000000 13 C 2.526252 2.528756 0.000000 14 C 1.532115 3.909991 3.078121 0.000000 15 C 1.507330 2.897071 3.869494 2.494697 0.000000 16 C 3.169950 3.087166 1.393688 3.847594 4.491766 17 C 3.562856 3.641480 1.394819 3.623483 4.909770 18 C 3.672238 4.402749 5.887656 4.292501 2.217508 19 C 4.449370 4.387755 2.448824 4.869639 5.830848 20 C 4.740692 4.801031 2.438337 4.686303 6.165437 21 C 4.828570 2.528758 3.455079 6.032573 5.410077 22 C 3.915560 4.544738 6.179268 4.770781 2.436449 23 C 5.074578 5.075572 2.792874 5.197107 6.527611 24 C 4.939420 5.511939 7.017431 5.350480 3.585204 25 C 5.612336 3.474295 4.081733 6.530773 6.170855 26 C 6.159593 6.691713 8.323200 6.587727 4.722713 27 C 5.221368 5.695998 7.002980 5.436115 4.123584 28 C 7.352502 7.803561 9.419775 7.672045 5.972104 29 C 6.582595 6.965194 8.270766 6.703736 5.508377 30 C 7.535454 7.923701 9.398107 7.723689 6.301570 31 C 8.916111 9.246758 10.699507 9.037541 7.718825 32 H 1.093567 2.823442 2.632572 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180632 2.622259 34 H 2.744909 1.089057 2.864845 4.224336 3.064494 35 H 2.166401 4.186597 3.544997 1.090471 2.752860 36 H 2.171144 4.246147 2.707722 1.092585 3.447079 37 H 2.163945 4.705920 4.019989 1.092507 2.726526 38 H 3.223698 2.422520 2.716311 3.776979 3.753594 39 H 3.747107 3.882969 2.129605 3.621559 4.933986 40 H 5.163917 5.067185 3.424239 5.653287 6.474367 41 H 5.620671 5.709991 3.422457 5.386036 7.020781 42 H 4.985407 2.864713 3.750327 6.271261 5.563157 43 H 4.950675 5.415563 7.178684 5.814338 3.496193 44 H 6.468059 4.457380 4.879939 7.254393 7.021531 45 H 6.339460 6.911401 8.605111 6.862649 4.847041 46 H 4.575692 5.048160 6.140501 4.718284 3.721253 47 H 8.288948 8.730138 10.411773 8.629175 6.866650 48 H 7.048920 7.364306 8.505937 7.056881 6.141195 16 17 18 19 20 16 C 0.000000 17 C 2.369722 0.000000 18 C 6.627955 6.794396 0.000000 19 C 1.383786 2.782824 7.989651 0.000000 20 C 2.755757 1.390590 8.133058 2.424285 0.000000 21 C 3.503161 4.153089 6.830164 4.224729 4.786133 22 C 6.652369 7.277872 1.367467 8.007307 8.547397 23 C 2.365087 2.384347 8.633147 1.386047 1.385025 24 C 7.896785 7.766728 1.475716 9.250543 9.139636 25 C 4.675756 4.180495 7.306981 5.288269 4.842687 26 C 9.120795 9.131347 2.510309 10.486260 10.498656 27 C 8.067664 7.524271 2.483250 9.374594 8.902705 28 C 10.308910 10.119098 3.780647 11.667199 11.499413 29 C 9.385726 8.689215 3.762905 10.674522 10.056114 30 C 10.429278 9.923385 4.269877 11.754460 11.300967 31 C 11.776632 11.142510 5.705296 13.086845 12.509693 32 H 2.753432 3.844306 4.310442 3.981212 4.814133 33 H 4.137561 4.473241 3.609953 5.461306 5.725491 34 H 2.924511 4.163920 4.685012 4.205071 5.162263 35 H 4.573182 3.832838 4.106384 5.595550 4.991249 36 H 3.389180 2.998888 5.355543 4.175147 3.850423 37 H 4.567158 4.625693 4.322669 5.534465 5.580560 38 H 3.998033 2.878848 4.908519 5.047136 4.192684 39 H 3.350037 1.083006 6.583931 3.865787 2.146103 40 H 2.151686 3.865191 8.644942 1.082420 3.409506 41 H 3.838781 2.163385 8.899950 3.399324 1.083100 42 H 3.403265 4.637697 7.079671 4.052034 5.151460 43 H 7.569197 8.314962 2.211930 8.913786 9.571528 44 H 5.560384 4.719863 8.034840 6.055887 5.273256 45 H 9.259929 9.533224 2.740590 10.625833 10.873239 46 H 7.289234 6.552392 2.671270 8.554093 7.922555 47 H 11.249132 11.154625 4.655520 12.615036 12.532645 48 H 9.710396 8.759429 4.630188 10.945413 10.094123 21 22 23 24 25 21 C 0.000000 22 C 6.879682 0.000000 23 C 4.794314 8.841017 0.000000 24 C 7.831617 2.538569 9.780701 0.000000 25 C 2.090242 7.712177 5.337702 8.008274 0.000000 26 C 8.956249 3.033327 11.088176 1.400292 9.210020 27 C 7.899034 3.763341 9.717087 1.400087 7.713725 28 C 9.984770 4.413438 12.185815 2.421515 10.026651 29 C 9.044986 4.946595 10.946914 2.421522 8.666561 30 C 10.025918 5.209404 12.123477 2.794359 9.781338 31 C 11.256893 6.620917 13.394931 4.229802 10.860482 32 H 4.832062 4.222208 4.842524 5.693606 5.970143 33 H 3.240686 3.837317 6.111863 4.603618 3.883707 34 H 2.645458 4.506795 5.150963 5.941723 4.135716 35 H 6.340976 4.877892 5.741615 4.913159 6.511722 36 H 6.021134 5.792352 4.342347 6.410454 6.494744 37 H 6.910514 4.659012 5.957938 5.393361 7.551703 38 H 3.707494 5.653507 5.091701 5.580998 3.188977 39 H 4.605914 7.257935 3.369882 7.385686 4.197554 40 H 4.711262 8.512556 2.161110 9.970294 6.014873 41 H 5.594020 9.417495 2.143793 9.809667 5.321503 42 H 1.080347 6.925011 4.875437 8.200673 3.149627 43 H 7.618052 1.079845 9.810908 2.943216 8.516114 44 H 3.134324 8.550986 5.900621 8.600362 1.080344 45 H 9.173101 2.746515 11.342635 2.161853 9.651654 46 H 7.210051 4.023734 8.801615 2.145956 6.906220 47 H 10.885019 5.077511 13.182001 3.404453 10.988958 48 H 9.312340 5.884864 11.087680 3.404658 8.695672 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454035 2.454726 1.435443 32 H 6.805050 6.145929 8.074122 7.524358 8.389761 33 H 5.744684 4.810645 6.816993 6.047937 6.947942 34 H 7.007968 6.345455 8.213948 7.654645 8.499753 35 H 6.208031 4.753265 7.158097 5.933572 7.041463 36 H 7.668606 6.415688 8.736052 7.653726 8.731101 37 H 6.494438 5.650613 7.607856 6.897248 7.785123 38 H 6.940086 5.166857 7.779488 6.241402 7.477349 39 H 8.778636 6.965447 9.658697 8.037793 9.330843 40 H 11.148088 10.201850 12.377739 11.528996 12.553601 41 H 11.191370 9.445599 12.119503 10.520502 11.815871 42 H 9.257102 8.434435 10.368137 9.638311 10.542222 43 H 2.931359 4.299558 4.260161 5.300620 5.284876 44 H 9.805583 8.155474 10.514807 8.988981 10.142672 45 H 1.084376 3.401791 2.132086 3.872258 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147221 3.872255 1.083998 3.407197 2.156872 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261686 3.316137 0.000000 34 H 9.863704 2.595885 1.778730 0.000000 35 H 8.290736 3.058536 4.274425 4.726632 0.000000 36 H 10.018370 2.494293 4.741458 4.533677 1.776111 37 H 9.104012 2.475912 4.896136 4.856739 1.774528 38 H 8.643472 4.034869 2.566638 3.477958 3.475481 39 H 10.481081 4.297662 4.508471 4.620054 3.511435 40 H 13.912658 4.513629 6.141312 4.679871 6.473368 41 H 12.961124 5.788860 6.573292 6.162829 5.545012 42 H 11.821636 4.754490 3.634847 2.541868 6.739270 43 H 6.625173 5.158059 4.668442 5.281174 5.936030 44 H 11.126412 6.907392 4.773590 5.187331 7.119406 45 H 4.584069 6.830948 6.002387 7.062347 6.641874 46 H 4.598855 5.583464 4.264738 5.810321 3.948678 47 H 2.674809 8.949368 7.732802 9.072751 8.159156 48 H 2.675666 8.055520 6.497988 8.157879 6.177755 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975350 4.812359 0.000000 39 H 3.135318 4.678195 2.401717 0.000000 40 H 4.986927 6.192111 6.023732 4.948127 0.000000 41 H 4.510839 6.278290 4.741082 2.495396 4.297308 42 H 6.247531 7.042262 4.523996 5.261277 4.306565 43 H 6.831427 5.626116 6.641842 8.315991 9.351555 44 H 7.182065 8.308157 3.713304 4.573638 6.813116 45 H 7.950714 6.658896 7.493781 9.291002 11.199978 46 H 5.620701 5.092355 4.207798 5.937787 9.433580 47 H 9.705403 8.495331 8.826147 10.719892 13.288412 48 H 7.922201 7.343370 6.295821 8.002704 11.857120 41 42 43 44 45 41 H 0.000000 42 H 6.049710 0.000000 43 H 10.460684 7.595378 0.000000 44 H 5.553284 4.165320 9.357866 0.000000 45 H 11.635343 9.351854 2.297304 10.328817 0.000000 46 H 8.421703 7.814523 4.764761 7.318305 4.294074 47 H 13.172903 11.221876 4.718012 11.487130 2.455935 48 H 10.455811 9.999439 6.316584 8.894838 4.956298 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833366 0.0627955 0.0597290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6017488886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5596100536 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 0.000001 0.000003 Rot= 1.000000 -0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1373 392. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3039 1916. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000332 -0.000002625 -0.000001788 2 9 0.000000262 -0.000001916 -0.000000348 3 9 -0.000000157 0.000001552 0.000000182 4 8 -0.000000374 0.000001019 0.000000283 5 7 0.000000430 -0.000000410 0.000002979 6 7 0.000000009 -0.000000204 -0.000001210 7 7 -0.000000326 0.000000551 0.000003097 8 7 -0.000000236 -0.000000867 0.000004215 9 7 -0.000000285 0.000001640 -0.000000175 10 6 0.000000168 0.000000210 0.000000110 11 6 0.000000111 -0.000000484 -0.000001441 12 6 0.000000119 -0.000001119 0.000001280 13 6 0.000000211 0.000000458 -0.000000026 14 6 -0.000000172 0.000000988 -0.000002507 15 6 0.000000147 -0.000001138 -0.000001575 16 6 -0.000000010 -0.000000636 0.000000041 17 6 -0.000000415 0.000001928 0.000000154 18 6 0.000000172 -0.000001082 -0.000001430 19 6 -0.000000082 -0.000000233 -0.000000160 20 6 -0.000000294 0.000002298 0.000000439 21 6 -0.000000022 -0.000001473 0.000003274 22 6 0.000000405 -0.000002762 -0.000001800 23 6 -0.000000163 0.000001235 0.000000082 24 6 0.000000090 -0.000000604 -0.000001091 25 6 0.000000506 0.000000669 0.000004728 26 6 0.000000098 -0.000001367 -0.000001497 27 6 -0.000000118 0.000000745 -0.000000499 28 6 0.000000102 -0.000000907 -0.000001048 29 6 -0.000000412 0.000001411 -0.000000417 30 6 -0.000000201 0.000000534 -0.000000588 31 6 0.000000122 0.000001311 -0.000000494 32 1 0.000000114 -0.000001121 -0.000001818 33 1 0.000000217 -0.000001244 0.000001291 34 1 0.000000328 -0.000002046 0.000000879 35 1 -0.000000280 0.000001773 -0.000002242 36 1 -0.000000268 0.000001409 -0.000002572 37 1 -0.000000135 0.000000581 -0.000003630 38 1 -0.000000268 0.000001486 0.000001526 39 1 -0.000000263 0.000002843 0.000000583 40 1 0.000000153 -0.000001047 -0.000000310 41 1 -0.000000460 0.000003388 0.000000636 42 1 0.000000403 -0.000002406 0.000002987 43 1 0.000000523 -0.000003586 -0.000001773 44 1 -0.000000150 0.000001270 0.000005294 45 1 0.000000355 -0.000002473 -0.000001991 46 1 -0.000000162 0.000001426 -0.000000259 47 1 0.000000219 -0.000001458 -0.000001523 48 1 -0.000000344 0.000002483 0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005294 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000111 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= 4.09D-11 DEPred=-3.15D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00301 0.00351 0.00501 0.00568 0.00698 Eigenvalues --- 0.00989 0.01232 0.01405 0.01531 0.01781 Eigenvalues --- 0.01850 0.01940 0.02077 0.02099 0.02139 Eigenvalues --- 0.02158 0.02163 0.02195 0.02204 0.02212 Eigenvalues --- 0.02217 0.02223 0.02225 0.02251 0.02268 Eigenvalues --- 0.02279 0.02286 0.02320 0.02477 0.02517 Eigenvalues --- 0.02763 0.02872 0.03260 0.03936 0.04909 Eigenvalues --- 0.05261 0.05422 0.05616 0.05686 0.05740 Eigenvalues --- 0.05876 0.06199 0.06360 0.06558 0.07785 Eigenvalues --- 0.08487 0.08684 0.09364 0.12422 0.14388 Eigenvalues --- 0.14792 0.15379 0.15599 0.15878 0.15996 Eigenvalues --- 0.16000 0.16005 0.16006 0.16012 0.16026 Eigenvalues --- 0.16053 0.16112 0.16234 0.16363 0.17063 Eigenvalues --- 0.18077 0.19998 0.21988 0.22090 0.22772 Eigenvalues --- 0.23036 0.23293 0.23828 0.24087 0.24382 Eigenvalues --- 0.24593 0.24763 0.25000 0.25000 0.25247 Eigenvalues --- 0.25742 0.25977 0.26653 0.27800 0.28913 Eigenvalues --- 0.29374 0.29718 0.31516 0.32188 0.32703 Eigenvalues --- 0.33105 0.33903 0.34514 0.34537 0.34621 Eigenvalues --- 0.34678 0.34853 0.35065 0.35452 0.35487 Eigenvalues --- 0.35500 0.35561 0.35628 0.35660 0.35725 Eigenvalues --- 0.35898 0.36006 0.36071 0.36350 0.36844 Eigenvalues --- 0.40136 0.42200 0.42275 0.42617 0.43552 Eigenvalues --- 0.43600 0.44481 0.44891 0.46060 0.46489 Eigenvalues --- 0.46733 0.47249 0.47557 0.47882 0.48060 Eigenvalues --- 0.48444 0.49221 0.50214 0.50819 0.52387 Eigenvalues --- 0.52743 0.53616 0.55211 0.56430 0.61289 Eigenvalues --- 0.64510 0.66685 1.27968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-2.75671096D-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: 0.38431 0.61569 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 -0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 -0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 -0.00000 0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 0.00000 -0.00000 2.65693 R6 1.83757 0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 -0.00000 0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 -0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 -0.00000 0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 -0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 -0.00000 0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 0.00000 -0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 -0.00000 0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 -0.00000 -0.00000 0.00000 -0.00000 2.04155 R43 2.61830 0.00000 0.00000 -0.00000 0.00000 2.61830 R44 2.04917 -0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 -0.00000 0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.008791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758879 -1.708920 2.595351 2 9 0 -3.549891 -0.981835 1.771372 3 9 0 -6.992989 -0.952874 -1.393244 4 8 0 -0.814899 0.231177 -1.270388 5 7 0 -2.111702 2.017690 0.699420 6 7 0 1.553700 -1.055958 0.250846 7 7 0 -1.843990 2.724629 -0.423047 8 7 0 -3.651420 3.571117 0.627004 9 7 0 8.626114 1.001784 -1.667454 10 6 0 -1.512630 -0.224626 -0.138040 11 6 0 -0.879762 -1.584690 0.284813 12 6 0 -1.359957 0.815561 0.999471 13 6 0 -2.998401 -0.432619 -0.467550 14 6 0 -0.817433 -2.562706 -0.892886 15 6 0 0.487343 -1.413760 0.896246 16 6 0 -3.943221 -0.796294 0.490272 17 6 0 -3.470661 -0.255264 -1.767948 18 6 0 2.655977 -0.987382 1.076712 19 6 0 -5.286860 -0.977053 0.213101 20 6 0 -4.810300 -0.426564 -2.099259 21 6 0 -3.195441 2.528538 1.301676 22 6 0 2.413451 -1.305306 2.384409 23 6 0 -5.696590 -0.784490 -1.096926 24 6 0 3.950448 -0.574597 0.500787 25 6 0 -2.794200 3.643728 -0.420086 26 6 0 5.148893 -0.723947 1.209479 27 6 0 3.985160 -0.018197 -0.783525 28 6 0 6.353247 -0.318226 0.657528 29 6 0 5.184376 0.388999 -1.346555 30 6 0 6.374160 0.241684 -0.625157 31 6 0 7.619606 0.661861 -1.202056 32 1 0 -1.533301 -2.001986 1.055940 33 1 0 -0.304769 1.077904 1.097300 34 1 0 -1.724079 0.427690 1.949743 35 1 0 -0.155901 -2.177046 -1.669269 36 1 0 -1.812411 -2.713215 -1.318455 37 1 0 -0.436388 -3.529191 -0.554827 38 1 0 -1.006739 1.179310 -1.369396 39 1 0 -2.756426 0.018014 -2.534818 40 1 0 -5.984389 -1.255907 0.992412 41 1 0 -5.164718 -0.286487 -3.113099 42 1 0 -3.603636 2.118411 2.213993 43 1 0 3.097925 -1.312076 3.219582 44 1 0 -2.863445 4.390506 -1.197692 45 1 0 5.150317 -1.171910 2.197001 46 1 0 3.058049 0.092279 -1.333341 47 1 0 7.277056 -0.438511 1.211747 48 1 0 5.203447 0.821569 -2.340412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446695 0.000000 3 F 8.750539 4.676596 0.000000 4 O 4.602683 4.266601 6.291729 0.000000 5 N 5.071727 3.494941 6.085265 2.958627 0.000000 6 N 2.560235 5.325799 8.703996 3.095340 4.804550 7 N 5.961712 4.632866 6.401367 2.827423 1.353280 8 N 7.155692 4.695664 5.976117 4.775056 2.188404 9 N 9.349482 12.806848 15.743324 9.480729 11.042412 10 C 3.851533 2.893036 5.669234 1.405986 2.467429 11 C 2.835342 3.114946 6.370762 2.391700 3.829715 12 C 3.661872 2.936372 6.370518 2.406419 1.449229 13 C 5.012730 2.370349 4.133316 2.419267 2.855183 14 C 3.921927 4.130830 6.401516 2.819272 5.019024 15 C 1.745797 4.153512 7.836424 3.015950 4.309132 16 C 5.232016 1.352905 3.587928 3.733901 3.364031 17 C 6.248240 3.613997 3.610243 2.745408 3.619530 18 C 2.534929 6.244629 9.960141 4.363571 5.648325 19 C 6.539243 2.333515 2.343459 4.864051 4.391653 20 C 7.395915 4.108375 2.353634 4.133143 4.592320 21 C 5.938543 3.559349 5.814137 4.190509 1.340958 22 C 1.716103 6.003491 10.142779 5.112784 5.861612 23 C 7.494034 3.588090 1.340451 4.989245 4.891879 24 C 3.982462 7.618092 11.112572 5.147317 6.596141 25 C 7.097046 5.173914 6.301239 4.035610 2.088803 26 C 4.707763 8.720727 12.419817 6.529074 7.777723 27 C 4.968324 8.014555 11.034723 4.831127 6.596642 28 C 6.081624 9.987651 13.517782 7.443186 8.781436 29 C 6.286885 9.374865 12.251164 6.001834 7.750575 30 C 6.760763 10.282371 13.442381 7.217964 8.770323 31 C 8.192099 11.674789 14.702784 8.445771 10.007610 32 H 2.776646 2.370483 6.075140 3.303774 4.076696 33 H 3.337948 3.902271 7.420185 2.565761 2.075214 34 H 3.338711 2.313475 6.390847 3.351786 2.059529 35 H 4.386679 4.978525 6.951298 2.528422 5.199197 36 H 4.789365 3.945066 5.471999 3.109145 5.151975 37 H 3.829578 4.646949 7.094319 3.846513 5.928549 38 H 5.213300 4.582858 6.354680 0.972400 2.490747 39 H 6.454324 4.491387 4.493805 2.326746 3.856769 40 H 6.945955 2.570733 2.607769 5.835692 5.079367 41 H 8.348576 5.191265 2.597027 4.752313 5.400503 42 H 5.815964 3.132144 5.825175 4.845578 2.128366 43 H 2.453220 6.811743 11.101069 6.152370 6.676734 44 H 8.044340 6.176454 6.755966 4.637008 3.129602 45 H 4.442049 8.712687 12.664821 7.040969 8.071754 46 H 4.895419 7.379556 10.105409 3.875949 5.879257 47 H 6.783431 10.855007 14.514983 8.490537 9.718240 48 H 7.107695 9.837681 12.361182 6.141173 8.011410 6 7 8 9 10 6 N 0.000000 7 N 5.127501 0.000000 8 N 6.974568 2.255207 0.000000 9 N 7.611387 10.683623 12.751622 0.000000 10 C 3.200738 2.981464 4.423503 10.326534 0.000000 11 C 2.490471 4.472251 5.863577 10.043050 1.558557 12 C 3.542939 2.429482 3.603141 10.337735 1.548944 13 C 4.650405 3.361973 4.201713 11.773981 1.536019 14 C 3.033263 5.406522 6.925702 10.123543 2.553373 15 C 1.296797 4.929696 6.484663 8.868315 2.546307 16 C 5.508257 4.199740 4.379283 12.879326 2.574754 17 C 5.473650 3.651655 4.517706 12.162328 2.547828 18 C 1.379048 6.023123 7.795218 6.865111 4.408481 19 C 6.841119 5.095144 4.850962 14.178262 3.864487 20 C 6.813195 4.640980 4.975637 13.519017 3.842107 21 C 6.042118 2.199896 1.322903 12.283968 3.533348 22 C 2.313749 6.499845 7.978135 7.767717 4.790065 23 C 7.379491 5.254575 5.111357 14.444934 4.328791 24 C 2.457353 6.731558 8.659751 5.389628 5.511425 25 C 6.437502 1.321988 1.355175 11.788102 4.084866 26 C 3.735588 7.966066 9.809809 4.831765 6.814764 27 C 2.838815 6.452288 8.555123 4.833233 5.539400 28 C 4.872914 8.810295 10.734118 3.509115 7.906560 29 C 4.221540 7.463642 9.596464 3.510561 6.832784 30 C 5.068342 8.587424 10.637918 2.595271 7.915566 31 C 6.469702 9.717073 11.783263 1.159827 9.236651 32 H 3.327570 4.962340 5.977449 10.938612 2.141267 33 H 2.953601 2.718889 4.199686 9.349349 2.163695 34 H 3.978856 3.304609 3.917323 10.979080 2.197513 35 H 2.804713 5.331897 7.108650 9.339633 2.827953 36 H 4.066929 5.511161 6.830783 11.085387 2.770618 37 H 3.275124 6.411627 7.883371 10.192968 3.500308 38 H 3.765296 1.996140 4.086648 9.639098 1.934735 39 H 5.243141 3.552165 4.839698 11.457850 2.711171 40 H 7.577115 5.915327 5.373679 15.021279 4.726319 41 H 7.552837 5.227852 5.582074 13.926111 4.710897 42 H 6.366214 3.227667 2.152016 12.879413 3.923543 43 H 3.356132 7.347534 8.724718 7.732912 5.806323 44 H 7.160545 2.101074 2.149841 11.988081 4.924125 45 H 4.091041 8.424250 10.120859 5.633837 7.123526 46 H 2.468028 5.638075 7.807833 5.651741 4.735005 47 H 5.836213 9.791398 11.655499 3.490587 8.895294 48 H 4.853904 7.547469 9.735207 3.492850 7.144974 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526252 2.528756 0.000000 14 C 1.532115 3.909992 3.078117 0.000000 15 C 1.507329 2.897075 3.869494 2.494697 0.000000 16 C 3.169948 3.087170 1.393689 3.847583 4.491768 17 C 3.562859 3.641477 1.394819 3.623485 4.909770 18 C 3.672238 4.402760 5.887657 4.292498 2.217508 19 C 4.449369 4.387757 2.448824 4.869629 5.830850 20 C 4.740695 4.801028 2.438337 4.686302 6.165438 21 C 4.828564 2.528758 3.455060 6.032561 5.410081 22 C 3.915560 4.544748 6.179271 4.770779 2.436449 23 C 5.074579 5.075572 2.792874 5.197101 6.527613 24 C 4.939419 5.511953 7.017432 5.350476 3.585204 25 C 5.612336 3.474294 4.081735 6.530771 6.170854 26 C 6.159591 6.691734 8.323202 6.587717 4.722712 27 C 5.221370 5.696007 7.002978 5.436118 4.123585 28 C 7.352500 7.803583 9.419777 7.672035 5.972103 29 C 6.582597 6.965205 8.270765 6.703737 5.508378 30 C 7.535454 7.923719 9.398108 7.723684 6.301570 31 C 8.916111 9.246778 10.699508 9.037536 7.718825 32 H 1.093567 2.823440 2.632575 2.150535 2.110572 33 H 2.842562 1.091703 3.462094 4.180635 2.622261 34 H 2.744911 1.089057 2.864844 4.224336 3.064503 35 H 2.166401 4.186600 3.544990 1.090471 2.752860 36 H 2.171145 4.246146 2.707716 1.092585 3.447078 37 H 2.163945 4.705921 4.019985 1.092507 2.726525 38 H 3.223697 2.422520 2.716313 3.776981 3.753589 39 H 3.747111 3.882963 2.129605 3.621567 4.933985 40 H 5.163914 5.067189 3.424239 5.653274 6.474370 41 H 5.620675 5.709987 3.422457 5.386038 7.020782 42 H 4.985398 2.864713 3.750299 6.271243 5.563164 43 H 4.950675 5.415574 7.178689 5.814336 3.496194 44 H 6.468059 4.457379 4.879944 7.254394 7.021528 45 H 6.339456 6.911424 8.605114 6.862635 4.847039 46 H 4.575696 5.048161 6.140497 4.718295 3.721256 47 H 8.288945 8.730163 10.411777 8.629162 6.866649 48 H 7.048923 7.364314 8.505934 7.056886 6.141196 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627960 6.794394 0.000000 19 C 1.383786 2.782825 7.989656 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503150 4.153059 6.830183 4.224713 4.786100 22 C 6.652378 7.277873 1.367467 8.007317 8.547400 23 C 2.365087 2.384347 8.633148 1.386047 1.385025 24 C 7.896789 7.766724 1.475716 9.250546 9.139631 25 C 4.675767 4.180487 7.306984 5.288279 4.842681 26 C 9.120802 9.131344 2.510309 10.486265 10.498652 27 C 8.067665 7.524264 2.483250 9.374594 8.902697 28 C 10.308917 10.119094 3.780646 11.667204 11.499408 29 C 9.385728 8.689207 3.762905 10.674522 10.056105 30 C 10.429283 9.923379 4.269877 11.754463 11.300959 31 C 11.776637 11.142504 5.705296 13.086848 12.509684 32 H 2.753432 3.844314 4.310442 3.981214 4.814141 33 H 4.137564 4.473238 3.609966 5.461308 5.725489 34 H 2.924514 4.163917 4.685030 4.205072 5.162259 35 H 4.573170 3.832834 4.106382 5.595537 4.991243 36 H 3.389164 2.998893 5.355541 4.175131 3.850424 37 H 4.567148 4.625697 4.322665 5.534456 5.580562 38 H 3.998037 2.878847 4.908512 5.047141 4.192684 39 H 3.350037 1.083006 6.583925 3.865787 2.146103 40 H 2.151686 3.865191 8.644948 1.082420 3.409506 41 H 3.838781 2.163385 8.899946 3.399324 1.083099 42 H 3.403239 4.637658 7.079698 4.052001 5.151415 43 H 7.569208 8.314965 2.211930 8.913798 9.571532 44 H 5.560398 4.719860 8.034838 6.055903 5.273255 45 H 9.259938 9.533222 2.740589 10.625841 10.873237 46 H 7.289233 6.552383 2.671270 8.554090 7.922546 47 H 11.249140 11.154622 4.655520 12.615043 12.532640 48 H 9.710396 8.759420 4.630188 10.945410 10.094112 21 22 23 24 25 21 C 0.000000 22 C 6.879704 0.000000 23 C 4.794287 8.841024 0.000000 24 C 7.831641 2.538568 9.780700 0.000000 25 C 2.090241 7.712182 5.337705 8.008280 0.000000 26 C 8.956286 3.033328 11.088176 1.400292 9.210037 27 C 7.899047 3.763340 9.717083 1.400087 7.713721 28 C 9.984810 4.413438 12.185814 2.421515 10.026670 29 C 9.045004 4.946594 10.946908 2.421522 8.666561 30 C 10.025949 5.209403 12.123473 2.794359 9.781349 31 C 11.256927 6.620916 13.394927 4.229802 10.860496 32 H 4.832054 4.222209 4.842530 5.693606 5.970143 33 H 3.240693 3.837325 6.111863 4.603636 3.883706 34 H 2.645460 4.506813 5.150962 5.941743 4.135716 35 H 6.340965 4.877890 5.741604 4.913155 6.511719 36 H 6.021115 5.792350 4.342338 6.410451 6.494744 37 H 6.910503 4.659008 5.957934 5.393355 7.551701 38 H 3.707486 5.653500 5.091704 5.580993 3.188974 39 H 4.605882 7.257933 3.369883 7.385678 4.197537 40 H 4.711252 8.512567 2.161110 9.970299 6.014888 41 H 5.593984 9.417496 2.143793 9.809660 5.321491 42 H 1.080347 6.925043 4.875395 8.200705 3.149627 43 H 7.618079 1.079845 9.810916 2.943215 8.516121 44 H 3.134324 8.550985 5.900631 8.600362 1.080344 45 H 9.173145 2.746516 11.342638 2.161853 9.651676 46 H 7.210049 4.023732 8.801608 2.145956 6.906203 47 H 10.885066 5.077512 13.182001 3.404453 10.988983 48 H 9.312350 5.884863 11.087672 3.404658 8.695665 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805048 6.145931 8.074120 7.524360 8.389761 33 H 5.744708 4.810658 6.817019 6.047953 6.947965 34 H 7.007995 6.345469 8.213976 7.654661 8.499776 35 H 6.208021 4.753268 7.158087 5.933574 7.041458 36 H 7.668597 6.415691 8.736043 7.653728 8.731096 37 H 6.494423 5.650616 7.607840 6.897248 7.785115 38 H 6.940085 5.166849 7.779488 6.241396 7.477347 39 H 8.778629 6.965437 9.658688 8.037782 9.330833 40 H 11.148096 10.201851 12.377748 11.528998 12.553607 41 H 11.191363 9.445589 12.119494 10.520490 11.815859 42 H 9.257149 8.434455 10.368187 9.638337 10.542263 43 H 2.931361 4.299555 4.260161 5.300617 5.284874 44 H 9.805593 8.155463 10.514819 8.988974 10.142676 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261710 3.316132 0.000000 34 H 9.863728 2.595882 1.778730 0.000000 35 H 8.290730 3.058536 4.274432 4.726635 0.000000 36 H 10.018365 2.494293 4.741459 4.533674 1.776111 37 H 9.104003 2.475913 4.896138 4.856740 1.774528 38 H 8.643472 4.034869 2.566638 3.477958 3.475482 39 H 10.481070 4.297671 4.508466 4.620049 3.511437 40 H 13.912663 4.513629 6.141315 4.679873 6.473354 41 H 12.961111 5.788870 6.573289 6.162825 5.545007 42 H 11.821680 4.754477 3.634857 2.541870 6.739255 43 H 6.625172 5.158060 4.668449 5.281193 5.936028 44 H 11.126418 6.907394 4.773588 5.187332 7.119404 45 H 4.584070 6.830944 6.002414 7.062378 6.641859 46 H 4.598855 5.583467 4.264741 5.810326 3.948691 47 H 2.674809 8.949365 7.732832 9.072782 8.159143 48 H 2.675666 8.055523 6.498001 8.157891 6.177762 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975356 4.812359 0.000000 39 H 3.135333 4.678205 2.401712 0.000000 40 H 4.986908 6.192098 6.023737 4.948128 0.000000 41 H 4.510844 6.278295 4.741081 2.495396 4.297308 42 H 6.247502 7.042246 4.523987 5.261239 4.306537 43 H 6.831425 5.626111 6.641836 8.315989 9.351570 44 H 7.182068 8.308157 3.713303 4.573624 6.813135 45 H 7.950700 6.658874 7.493782 9.290996 11.199989 46 H 5.620711 5.092368 4.207784 5.937776 9.433579 47 H 9.705391 8.495311 8.826149 10.719884 13.288422 48 H 7.922206 7.343375 6.295813 8.002691 11.857120 41 42 43 44 45 41 H 0.000000 42 H 6.049663 0.000000 43 H 10.460686 7.595418 0.000000 44 H 5.553278 4.165320 9.357868 0.000000 45 H 11.635337 9.351909 2.297309 10.328833 0.000000 46 H 8.421692 7.814528 4.764757 7.318282 4.294074 47 H 13.172894 11.221935 4.718014 11.487148 2.455935 48 H 10.455796 9.999456 6.316581 8.894823 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833367 0.0627954 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6015099302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5593710645 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3442 2642. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000421 -0.000002868 -0.000001870 2 9 0.000000286 -0.000001925 -0.000000408 3 9 -0.000000219 0.000001541 0.000000160 4 8 -0.000000148 0.000001357 0.000000485 5 7 -0.000000021 -0.000000780 0.000002752 6 7 0.000000020 -0.000000283 -0.000001335 7 7 0.000000208 0.000000501 0.000003115 8 7 0.000000343 -0.000000891 0.000004682 9 7 -0.000000371 0.000001638 -0.000000112 10 6 -0.000000024 0.000000128 -0.000000001 11 6 0.000000044 -0.000000343 -0.000001482 12 6 0.000000212 -0.000001179 0.000001152 13 6 -0.000000085 0.000000527 0.000000165 14 6 -0.000000167 0.000000940 -0.000002548 15 6 0.000000163 -0.000000983 -0.000001438 16 6 0.000000040 -0.000000503 -0.000000115 17 6 -0.000000317 0.000001917 0.000000304 18 6 0.000000180 -0.000001241 -0.000001399 19 6 0.000000050 -0.000000210 -0.000000117 20 6 -0.000000328 0.000002300 0.000000396 21 6 -0.000000006 -0.000001166 0.000003252 22 6 0.000000314 -0.000002607 -0.000001643 23 6 -0.000000167 0.000001232 0.000000120 24 6 0.000000134 -0.000000619 -0.000001083 25 6 -0.000000218 0.000000468 0.000004511 26 6 0.000000135 -0.000001400 -0.000001484 27 6 -0.000000147 0.000000773 -0.000000525 28 6 0.000000054 -0.000000881 -0.000001079 29 6 -0.000000285 0.000001398 -0.000000374 30 6 -0.000000260 0.000000541 -0.000000599 31 6 0.000000226 0.000001322 -0.000000560 32 1 0.000000126 -0.000001149 -0.000001795 33 1 0.000000233 -0.000001184 0.000001308 34 1 0.000000290 -0.000002132 0.000000867 35 1 -0.000000283 0.000001776 -0.000002216 36 1 -0.000000226 0.000001421 -0.000002534 37 1 -0.000000123 0.000000588 -0.000003628 38 1 -0.000000200 0.000001492 0.000001548 39 1 -0.000000396 0.000002724 0.000000543 40 1 0.000000143 -0.000001032 -0.000000320 41 1 -0.000000478 0.000003383 0.000000609 42 1 0.000000436 -0.000002354 0.000002882 43 1 0.000000489 -0.000003523 -0.000001802 44 1 -0.000000113 0.000001284 0.000005259 45 1 0.000000347 -0.000002419 -0.000001996 46 1 -0.000000210 0.000001370 -0.000000299 47 1 0.000000238 -0.000001392 -0.000001497 48 1 -0.000000337 0.000002443 0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005259 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000041 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= -4.87D-11 DEPred=-5.01D-11 R= 9.71D-01 Trust test= 9.71D-01 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00301 0.00351 0.00501 0.00568 0.00698 Eigenvalues --- 0.00989 0.01232 0.01405 0.01531 0.01781 Eigenvalues --- 0.01850 0.01940 0.02077 0.02099 0.02139 Eigenvalues --- 0.02158 0.02163 0.02195 0.02204 0.02212 Eigenvalues --- 0.02217 0.02223 0.02225 0.02251 0.02268 Eigenvalues --- 0.02279 0.02286 0.02320 0.02477 0.02517 Eigenvalues --- 0.02763 0.02872 0.03260 0.03936 0.04909 Eigenvalues --- 0.05261 0.05422 0.05616 0.05686 0.05740 Eigenvalues --- 0.05876 0.06199 0.06360 0.06558 0.07785 Eigenvalues --- 0.08487 0.08684 0.09364 0.12422 0.14388 Eigenvalues --- 0.14792 0.15379 0.15599 0.15878 0.15996 Eigenvalues --- 0.16000 0.16005 0.16006 0.16012 0.16026 Eigenvalues --- 0.16053 0.16112 0.16234 0.16363 0.17063 Eigenvalues --- 0.18077 0.19998 0.21988 0.22090 0.22772 Eigenvalues --- 0.23036 0.23293 0.23828 0.24087 0.24382 Eigenvalues --- 0.24593 0.24763 0.25000 0.25000 0.25247 Eigenvalues --- 0.25742 0.25977 0.26653 0.27800 0.28913 Eigenvalues --- 0.29374 0.29718 0.31516 0.32188 0.32703 Eigenvalues --- 0.33105 0.33903 0.34514 0.34537 0.34621 Eigenvalues --- 0.34678 0.34853 0.35065 0.35452 0.35487 Eigenvalues --- 0.35500 0.35561 0.35628 0.35660 0.35725 Eigenvalues --- 0.35898 0.36006 0.36071 0.36350 0.36844 Eigenvalues --- 0.40136 0.42200 0.42275 0.42617 0.43552 Eigenvalues --- 0.43600 0.44481 0.44891 0.46060 0.46489 Eigenvalues --- 0.46733 0.47249 0.47557 0.47882 0.48060 Eigenvalues --- 0.48444 0.49221 0.50214 0.50819 0.52387 Eigenvalues --- 0.52743 0.53616 0.55211 0.56430 0.61289 Eigenvalues --- 0.64510 0.66685 1.27968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.09747983D-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= 3.00896419D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 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-0.00000 -0.00000 0.02489 D103 0.00963 0.00000 0.00000 0.00000 0.00000 0.00963 D104 -3.11839 -0.00000 0.00000 -0.00000 -0.00000 -3.11839 D105 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D106 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D107 -0.00762 0.00000 0.00000 0.00000 0.00000 -0.00762 D108 3.13607 -0.00000 0.00000 -0.00000 -0.00000 3.13607 D109 -0.00514 -0.00000 0.00000 -0.00000 -0.00000 -0.00514 D110 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D111 3.12309 0.00000 0.00000 0.00000 0.00000 3.12309 D112 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D113 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D116 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D117 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.031311D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758878 -1.708924 2.595350 2 9 0 -3.549890 -0.981836 1.771372 3 9 0 -6.992990 -0.952871 -1.393241 4 8 0 -0.814899 0.231175 -1.270390 5 7 0 -2.111700 2.017688 0.699419 6 7 0 1.553699 -1.055959 0.250846 7 7 0 -1.843988 2.724626 -0.423050 8 7 0 -3.651413 3.571121 0.627007 9 7 0 8.626112 1.001789 -1.667452 10 6 0 -1.512629 -0.224627 -0.138041 11 6 0 -0.879762 -1.584692 0.284811 12 6 0 -1.359956 0.815559 0.999470 13 6 0 -2.998401 -0.432620 -0.467551 14 6 0 -0.817434 -2.562708 -0.892888 15 6 0 0.487342 -1.413763 0.896245 16 6 0 -3.943221 -0.796294 0.490272 17 6 0 -3.470663 -0.255264 -1.767949 18 6 0 2.655976 -0.987384 1.076712 19 6 0 -5.286860 -0.977052 0.213102 20 6 0 -4.810301 -0.426562 -2.099258 21 6 0 -3.195435 2.528541 1.301678 22 6 0 2.413450 -1.305308 2.384409 23 6 0 -5.696591 -0.784488 -1.096924 24 6 0 3.950447 -0.574597 0.500787 25 6 0 -2.794196 3.643728 -0.420087 26 6 0 5.148891 -0.723943 1.209481 27 6 0 3.985159 -0.018199 -0.783526 28 6 0 6.353245 -0.318220 0.657530 29 6 0 5.184375 0.388998 -1.346556 30 6 0 6.374159 0.241687 -0.625155 31 6 0 7.619605 0.661865 -1.202055 32 1 0 -1.533302 -2.001988 1.055938 33 1 0 -0.304768 1.077901 1.097298 34 1 0 -1.724079 0.427688 1.949741 35 1 0 -0.155902 -2.177048 -1.669270 36 1 0 -1.812412 -2.713216 -1.318457 37 1 0 -0.436389 -3.529193 -0.554829 38 1 0 -1.006739 1.179308 -1.369397 39 1 0 -2.756428 0.018014 -2.534818 40 1 0 -5.984388 -1.255906 0.992414 41 1 0 -5.164720 -0.286485 -3.113098 42 1 0 -3.603629 2.118416 2.213997 43 1 0 3.097924 -1.312079 3.219582 44 1 0 -2.863442 4.390505 -1.197693 45 1 0 5.150315 -1.171903 2.197004 46 1 0 3.058048 0.092273 -1.333343 47 1 0 7.277054 -0.438502 1.211751 48 1 0 5.203446 0.821565 -2.340414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446693 0.000000 3 F 8.750539 4.676596 0.000000 4 O 4.602684 4.266601 6.291730 0.000000 5 N 5.071727 3.494942 6.085264 2.958626 0.000000 6 N 2.560235 5.325798 8.703996 3.095340 4.804548 7 N 5.961713 4.632866 6.401365 2.827421 1.353280 8 N 7.155691 4.695668 5.976123 4.775057 2.188404 9 N 9.349482 12.806846 15.743324 9.480728 11.042407 10 C 3.851533 2.893036 5.669234 1.405986 2.467429 11 C 2.835342 3.114945 6.370762 2.391700 3.829715 12 C 3.661872 2.936372 6.370517 2.406419 1.449229 13 C 5.012730 2.370349 4.133316 2.419268 2.855182 14 C 3.921926 4.130830 6.401517 2.819272 5.019024 15 C 1.745797 4.153511 7.836424 3.015950 4.309132 16 C 5.232015 1.352905 3.587928 3.733902 3.364031 17 C 6.248241 3.613997 3.610243 2.745408 3.619529 18 C 2.534929 6.244627 9.960141 4.363570 5.648323 19 C 6.539242 2.333515 2.343459 4.864051 4.391653 20 C 7.395915 4.108375 2.353634 4.133144 4.592320 21 C 5.938542 3.559354 5.814142 4.190510 1.340958 22 C 1.716103 6.003488 10.142779 5.112784 5.861611 23 C 7.494034 3.588090 1.340451 4.989246 4.891879 24 C 3.982463 7.618090 11.112572 5.147316 6.596138 25 C 7.097047 5.173916 6.301240 4.035610 2.088803 26 C 4.707764 8.720724 12.419817 6.529073 7.777718 27 C 4.968324 8.014553 11.034723 4.831126 6.596640 28 C 6.081624 9.987648 13.517782 7.443185 8.781431 29 C 6.286885 9.374863 12.251164 6.001833 7.750572 30 C 6.760763 10.282369 13.442381 7.217963 8.770319 31 C 8.192100 11.674787 14.702784 8.445770 10.007605 32 H 2.776646 2.370481 6.075139 3.303774 4.076696 33 H 3.337948 3.902271 7.420185 2.565760 2.075214 34 H 3.338711 2.313474 6.390845 3.351786 2.059529 35 H 4.386678 4.978525 6.951300 2.528423 5.199197 36 H 4.789364 3.945066 5.472001 3.109144 5.151975 37 H 3.829578 4.646948 7.094321 3.846513 5.928549 38 H 5.213301 4.582858 6.354680 0.972400 2.490746 39 H 6.454325 4.491387 4.493804 2.326747 3.856768 40 H 6.945953 2.570733 2.607769 5.835692 5.079367 41 H 8.348576 5.191265 2.597027 4.752314 5.400502 42 H 5.815963 3.132151 5.825182 4.845579 2.128366 43 H 2.453220 6.811740 11.101068 6.152370 6.676732 44 H 8.044341 6.176456 6.755966 4.637008 3.129602 45 H 4.442049 8.712684 12.664821 7.040968 8.071749 46 H 4.895419 7.379554 10.105409 3.875949 5.879256 47 H 6.783432 10.855004 14.514983 8.490536 9.718234 48 H 7.107695 9.837679 12.361182 6.141172 8.011408 6 7 8 9 10 6 N 0.000000 7 N 5.127499 0.000000 8 N 6.974566 2.255207 0.000000 9 N 7.611387 10.683619 12.751613 0.000000 10 C 3.200737 2.981463 4.423505 10.326533 0.000000 11 C 2.490471 4.472250 5.863579 10.043050 1.558557 12 C 3.542937 2.429482 3.603141 10.337732 1.548944 13 C 4.650405 3.361971 4.201716 11.773980 1.536020 14 C 3.033264 5.406521 6.925704 10.123544 2.553373 15 C 1.296797 4.929696 6.484662 8.868315 2.546306 16 C 5.508256 4.199739 4.379287 12.879325 2.574754 17 C 5.473651 3.651652 4.517710 12.162329 2.547828 18 C 1.379048 6.023121 7.795214 6.865112 4.408480 19 C 6.841119 5.095142 4.850967 14.178261 3.864487 20 C 6.813195 4.640978 4.975642 13.519018 3.842107 21 C 6.042116 2.199896 1.322902 12.283960 3.533350 22 C 2.313749 6.499844 7.978131 7.767718 4.790065 23 C 7.379491 5.254573 5.111362 14.444934 4.328791 24 C 2.457353 6.731555 8.659745 5.389628 5.511424 25 C 6.437500 1.321988 1.355174 11.788096 4.084866 26 C 3.735588 7.966062 9.809801 4.831766 6.814762 27 C 2.838814 6.452286 8.555119 4.833234 5.539399 28 C 4.872914 8.810290 10.734109 3.509116 7.906559 29 C 4.221540 7.463640 9.596458 3.510561 6.832782 30 C 5.068342 8.587420 10.637910 2.595271 7.915564 31 C 6.469703 9.717069 11.783255 1.159827 9.236650 32 H 3.327570 4.962340 5.977451 10.938612 2.141267 33 H 2.953598 2.718890 4.199685 9.349345 2.163695 34 H 3.978854 3.304609 3.917323 10.979077 2.197513 35 H 2.804714 5.331896 7.108652 9.339635 2.827953 36 H 4.066929 5.511159 6.830787 11.085389 2.770618 37 H 3.275125 6.411626 7.883373 10.192971 3.500308 38 H 3.765296 1.996138 4.086648 9.639096 1.934734 39 H 5.243142 3.552163 4.839701 11.457851 2.711171 40 H 7.577115 5.915326 5.373684 15.021278 4.726319 41 H 7.552838 5.227849 5.582078 13.926112 4.710897 42 H 6.366212 3.227667 2.152016 12.879404 3.923546 43 H 3.356132 7.347533 8.724714 7.732913 5.806323 44 H 7.160543 2.101074 2.149842 11.988074 4.924125 45 H 4.091042 8.424245 10.120849 5.633837 7.123524 46 H 2.468027 5.638075 7.807832 5.651741 4.735005 47 H 5.836213 9.791393 11.655488 3.490588 8.895292 48 H 4.853903 7.547467 9.735203 3.492850 7.144973 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526252 2.528756 0.000000 14 C 1.532115 3.909992 3.078118 0.000000 15 C 1.507330 2.897074 3.869495 2.494697 0.000000 16 C 3.169947 3.087169 1.393689 3.847584 4.491767 17 C 3.562859 3.641476 1.394819 3.623486 4.909771 18 C 3.672238 4.402758 5.887656 4.292499 2.217508 19 C 4.449369 4.387757 2.448824 4.869630 5.830850 20 C 4.740695 4.801028 2.438337 4.686304 6.165438 21 C 4.828565 2.528759 3.455064 6.032564 5.410081 22 C 3.915560 4.544747 6.179271 4.770779 2.436449 23 C 5.074579 5.075571 2.792874 5.197102 6.527613 24 C 4.939419 5.511950 7.017431 5.350477 3.585204 25 C 5.612336 3.474295 4.081735 6.530772 6.170853 26 C 6.159591 6.691730 8.323201 6.587719 4.722712 27 C 5.221370 5.696005 7.002978 5.436118 4.123585 28 C 7.352500 7.803579 9.419776 7.672037 5.972103 29 C 6.582596 6.965203 8.270764 6.703737 5.508377 30 C 7.535454 7.923715 9.398107 7.723685 6.301570 31 C 8.916111 9.246775 10.699507 9.037537 7.718826 32 H 1.093567 2.823440 2.632575 2.150535 2.110572 33 H 2.842562 1.091703 3.462093 4.180634 2.622260 34 H 2.744911 1.089057 2.864844 4.224336 3.064502 35 H 2.166401 4.186600 3.544991 1.090471 2.752860 36 H 2.171144 4.246146 2.707717 1.092585 3.447079 37 H 2.163945 4.705921 4.019986 1.092507 2.726525 38 H 3.223698 2.422520 2.716313 3.776981 3.753589 39 H 3.747112 3.882963 2.129605 3.621568 4.933986 40 H 5.163914 5.067188 3.424239 5.653275 6.474369 41 H 5.620675 5.709986 3.422457 5.386040 7.020783 42 H 4.985400 2.864713 3.750304 6.271247 5.563164 43 H 4.950675 5.415573 7.178689 5.814336 3.496193 44 H 6.468059 4.457380 4.879944 7.254394 7.021528 45 H 6.339457 6.911420 8.605113 6.862638 4.847039 46 H 4.575695 5.048160 6.140496 4.718293 3.721255 47 H 8.288946 8.730159 10.411776 8.629165 6.866649 48 H 7.048922 7.364312 8.505933 7.056885 6.141196 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627958 6.794394 0.000000 19 C 1.383786 2.782825 7.989655 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503154 4.153062 6.830179 4.224717 4.786104 22 C 6.652376 7.277873 1.367467 8.007315 8.547400 23 C 2.365087 2.384347 8.633147 1.386047 1.385025 24 C 7.896788 7.766724 1.475716 9.250545 9.139632 25 C 4.675768 4.180487 7.306981 5.288280 4.842681 26 C 9.120800 9.131344 2.510309 10.486264 10.498652 27 C 8.067664 7.524265 2.483250 9.374593 8.902698 28 C 10.308916 10.119094 3.780646 11.667203 11.499408 29 C 9.385727 8.689207 3.762905 10.674521 10.056105 30 C 10.429281 9.923379 4.269877 11.754461 11.300959 31 C 11.776636 11.142504 5.705297 13.086847 12.509685 32 H 2.753432 3.844314 4.310442 3.981214 4.814141 33 H 4.137564 4.473238 3.609963 5.461308 5.725489 34 H 2.924513 4.163916 4.685028 4.205071 5.162258 35 H 4.573171 3.832836 4.106383 5.595538 4.991245 36 H 3.389165 2.998894 5.355541 4.175132 3.850426 37 H 4.567148 4.625698 4.322666 5.534457 5.580563 38 H 3.998037 2.878847 4.908512 5.047141 4.192684 39 H 3.350037 1.083006 6.583927 3.865787 2.146103 40 H 2.151686 3.865191 8.644947 1.082420 3.409506 41 H 3.838781 2.163384 8.899947 3.399324 1.083099 42 H 3.403246 4.637664 7.079694 4.052008 5.151421 43 H 7.569206 8.314965 2.211930 8.913796 9.571532 44 H 5.560399 4.719860 8.034836 6.055903 5.273255 45 H 9.259936 9.533223 2.740589 10.625840 10.873237 46 H 7.289232 6.552384 2.671270 8.554090 7.922546 47 H 11.249139 11.154622 4.655520 12.615042 12.532641 48 H 9.710395 8.759420 4.630188 10.945409 10.094113 21 22 23 24 25 21 C 0.000000 22 C 6.879701 0.000000 23 C 4.794292 8.841023 0.000000 24 C 7.831636 2.538568 9.780699 0.000000 25 C 2.090241 7.712180 5.337705 8.008276 0.000000 26 C 8.956278 3.033328 11.088176 1.400292 9.210031 27 C 7.899044 3.763340 9.717082 1.400087 7.713718 28 C 9.984802 4.413438 12.185814 2.421515 10.026663 29 C 9.044999 4.946594 10.946908 2.421522 8.666557 30 C 10.025942 5.209404 12.123473 2.794359 9.781343 31 C 11.256920 6.620917 13.394927 4.229802 10.860490 32 H 4.832056 4.222209 4.842530 5.693606 5.970143 33 H 3.240692 3.837323 6.111862 4.603632 3.883707 34 H 2.645460 4.506812 5.150960 5.941741 4.135716 35 H 6.340967 4.877890 5.741606 4.913156 6.511719 36 H 6.021119 5.792350 4.342340 6.410451 6.494744 37 H 6.910506 4.659009 5.957935 5.393357 7.551702 38 H 3.707487 5.653500 5.091704 5.580992 3.188974 39 H 4.605885 7.257934 3.369883 7.385679 4.197537 40 H 4.711257 8.512566 2.161110 9.970298 6.014889 41 H 5.593988 9.417496 2.143793 9.809661 5.321491 42 H 1.080347 6.925038 4.875401 8.200699 3.149627 43 H 7.618076 1.079845 9.810915 2.943215 8.516119 44 H 3.134324 8.550984 5.900630 8.600358 1.080344 45 H 9.173137 2.746516 11.342637 2.161853 9.651670 46 H 7.210048 4.023732 8.801608 2.145956 6.906203 47 H 10.885057 5.077512 13.182001 3.404453 10.988975 48 H 9.312347 5.884863 11.087672 3.404658 8.695662 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805048 6.145930 8.074121 7.524359 8.389761 33 H 5.744703 4.810655 6.817014 6.047950 6.947961 34 H 7.007992 6.345467 8.213972 7.654659 8.499773 35 H 6.208023 4.753268 7.158089 5.933573 7.041459 36 H 7.668599 6.415691 8.736045 7.653727 8.731097 37 H 6.494426 5.650616 7.607844 6.897249 7.785117 38 H 6.940083 5.166848 7.779485 6.241395 7.477345 39 H 8.778630 6.965438 9.658689 8.037782 9.330833 40 H 11.148094 10.201850 12.377746 11.528997 12.553605 41 H 11.191364 9.445590 12.119495 10.520490 11.815860 42 H 9.257141 8.434451 10.368178 9.638331 10.542255 43 H 2.931360 4.299556 4.260161 5.300618 5.284875 44 H 9.805587 8.155461 10.514812 8.988970 10.142671 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261706 3.316131 0.000000 34 H 9.863726 2.595882 1.778730 0.000000 35 H 8.290731 3.058536 4.274431 4.726634 0.000000 36 H 10.018366 2.494293 4.741459 4.533674 1.776111 37 H 9.104005 2.475912 4.896138 4.856739 1.774528 38 H 8.643470 4.034869 2.566638 3.477957 3.475482 39 H 10.481071 4.297671 4.508466 4.620049 3.511439 40 H 13.912662 4.513629 6.141315 4.679872 6.473355 41 H 12.961112 5.788870 6.573289 6.162824 5.545010 42 H 11.821672 4.754480 3.634855 2.541870 6.739258 43 H 6.625173 5.158060 4.668447 5.281192 5.936028 44 H 11.126412 6.907394 4.773588 5.187332 7.119404 45 H 4.584070 6.830945 6.002408 7.062374 6.641862 46 H 4.598855 5.583466 4.264741 5.810326 3.948688 47 H 2.674809 8.949366 7.732826 9.072778 8.159146 48 H 2.675666 8.055522 6.497999 8.157890 6.177760 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975355 4.812360 0.000000 39 H 3.135334 4.678206 2.401712 0.000000 40 H 4.986909 6.192099 6.023737 4.948128 0.000000 41 H 4.510846 6.278297 4.741081 2.495396 4.297308 42 H 6.247508 7.042250 4.523988 5.261243 4.306545 43 H 6.831425 5.626112 6.641836 8.315990 9.351568 44 H 7.182068 8.308157 3.713302 4.573624 6.813136 45 H 7.950703 6.658879 7.493779 9.290997 11.199987 46 H 5.620709 5.092366 4.207784 5.937776 9.433578 47 H 9.705393 8.495315 8.826147 10.719885 13.288420 48 H 7.922205 7.343374 6.295812 8.002692 11.857119 41 42 43 44 45 41 H 0.000000 42 H 6.049669 0.000000 43 H 10.460686 7.595413 0.000000 44 H 5.553277 4.165320 9.357866 0.000000 45 H 11.635339 9.351899 2.297308 10.328827 0.000000 46 H 8.421693 7.814526 4.764758 7.318282 4.294074 47 H 13.172895 11.221924 4.718014 11.487140 2.455936 48 H 10.455797 9.999452 6.316582 8.894820 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833366 0.0627954 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6015164789 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5593776227 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1329 231. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 2 cycles NFock= 2 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000413 -0.000002754 -0.000001857 2 9 0.000000254 -0.000001875 -0.000000406 3 9 -0.000000213 0.000001534 0.000000155 4 8 -0.000000213 0.000001276 0.000000447 5 7 0.000000245 -0.000000845 0.000002892 6 7 0.000000072 -0.000000327 -0.000001316 7 7 0.000000192 0.000000680 0.000003297 8 7 0.000000077 -0.000000948 0.000004319 9 7 -0.000000284 0.000001630 -0.000000165 10 6 -0.000000001 0.000000140 0.000000086 11 6 0.000000043 -0.000000344 -0.000001477 12 6 0.000000210 -0.000001129 0.000001212 13 6 -0.000000028 0.000000512 0.000000109 14 6 -0.000000162 0.000000949 -0.000002521 15 6 0.000000067 -0.000001011 -0.000001464 16 6 0.000000039 -0.000000563 -0.000000113 17 6 -0.000000305 0.000001940 0.000000325 18 6 0.000000184 -0.000001203 -0.000001326 19 6 0.000000036 -0.000000211 -0.000000141 20 6 -0.000000330 0.000002275 0.000000402 21 6 0.000000018 -0.000001226 0.000003138 22 6 0.000000357 -0.000002646 -0.000001727 23 6 -0.000000162 0.000001201 0.000000148 24 6 0.000000100 -0.000000609 -0.000001128 25 6 -0.000000177 0.000000583 0.000004647 26 6 0.000000139 -0.000001403 -0.000001523 27 6 -0.000000122 0.000000801 -0.000000486 28 6 0.000000122 -0.000000919 -0.000001144 29 6 -0.000000318 0.000001435 -0.000000357 30 6 -0.000000203 0.000000529 -0.000000574 31 6 0.000000045 0.000001285 -0.000000468 32 1 0.000000144 -0.000001132 -0.000001826 33 1 0.000000200 -0.000001188 0.000001305 34 1 0.000000314 -0.000002097 0.000000826 35 1 -0.000000277 0.000001780 -0.000002234 36 1 -0.000000242 0.000001412 -0.000002548 37 1 -0.000000118 0.000000575 -0.000003639 38 1 -0.000000204 0.000001489 0.000001524 39 1 -0.000000371 0.000002767 0.000000555 40 1 0.000000148 -0.000001042 -0.000000328 41 1 -0.000000480 0.000003387 0.000000597 42 1 0.000000376 -0.000002443 0.000002924 43 1 0.000000489 -0.000003540 -0.000001810 44 1 -0.000000100 0.000001274 0.000005291 45 1 0.000000349 -0.000002478 -0.000001995 46 1 -0.000000197 0.000001441 -0.000000259 47 1 0.000000214 -0.000001454 -0.000001547 48 1 -0.000000339 0.000002491 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005291 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000595 RMS 0.000000135 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= 1.91D-11 DEPred=-1.03D-12 R=-1.85D+01 Trust test=-1.85D+01 RLast= 1.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00301 0.00351 0.00501 0.00568 0.00698 Eigenvalues --- 0.00989 0.01232 0.01405 0.01531 0.01781 Eigenvalues --- 0.01850 0.01940 0.02077 0.02099 0.02139 Eigenvalues --- 0.02158 0.02163 0.02195 0.02204 0.02212 Eigenvalues --- 0.02217 0.02223 0.02225 0.02251 0.02268 Eigenvalues --- 0.02279 0.02286 0.02320 0.02477 0.02517 Eigenvalues --- 0.02763 0.02872 0.03260 0.03936 0.04909 Eigenvalues --- 0.05261 0.05422 0.05616 0.05686 0.05740 Eigenvalues --- 0.05876 0.06199 0.06360 0.06558 0.07785 Eigenvalues --- 0.08487 0.08684 0.09364 0.12422 0.14388 Eigenvalues --- 0.14792 0.15379 0.15599 0.15878 0.15996 Eigenvalues --- 0.16000 0.16005 0.16006 0.16012 0.16026 Eigenvalues --- 0.16053 0.16112 0.16234 0.16363 0.17063 Eigenvalues --- 0.18077 0.19998 0.21988 0.22090 0.22772 Eigenvalues --- 0.23036 0.23293 0.23828 0.24087 0.24382 Eigenvalues --- 0.24593 0.24763 0.25000 0.25000 0.25247 Eigenvalues --- 0.25742 0.25977 0.26653 0.27800 0.28913 Eigenvalues --- 0.29374 0.29718 0.31516 0.32188 0.32703 Eigenvalues --- 0.33105 0.33903 0.34514 0.34537 0.34621 Eigenvalues --- 0.34678 0.34853 0.35065 0.35452 0.35487 Eigenvalues --- 0.35500 0.35561 0.35628 0.35660 0.35725 Eigenvalues --- 0.35898 0.36006 0.36071 0.36350 0.36844 Eigenvalues --- 0.40136 0.42200 0.42275 0.42617 0.43552 Eigenvalues --- 0.43600 0.44481 0.44891 0.46060 0.46489 Eigenvalues --- 0.46733 0.47249 0.47557 0.47882 0.48060 Eigenvalues --- 0.48444 0.49221 0.50214 0.50819 0.52387 Eigenvalues --- 0.52743 0.53616 0.55211 0.56430 0.61289 Eigenvalues --- 0.64510 0.66685 1.27968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-4.13750817D-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= 3.00896415D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 -0.00000 0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 -0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 0.00000 0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 -0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 -0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 0.00000 0.00000 1.87569 A3 2.09721 0.00000 0.00000 -0.00000 -0.00000 2.09720 A4 1.91070 -0.00000 0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 -0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 0.00000 0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 -0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 -0.00000 0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 0.00000 -0.00000 -0.00000 1.92959 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A15 1.94445 -0.00000 0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 0.00000 0.00000 0.00000 0.00000 1.95993 A17 1.85630 -0.00000 0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87471 0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 -0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 0.00000 0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A25 1.94837 -0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 -0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 -0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A31 1.92868 -0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 -0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 0.00000 0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 0.00000 0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 0.00000 0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18366 -0.00000 0.00000 -0.00000 -0.00000 2.18366 A39 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A40 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 A41 2.15878 -0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13251 -0.00000 0.00000 -0.00000 -0.00000 2.13251 A43 2.05890 -0.00000 0.00000 -0.00000 -0.00000 2.05890 A44 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A45 2.00355 -0.00000 0.00000 0.00000 0.00000 2.00355 A46 2.07296 -0.00000 0.00000 0.00000 0.00000 2.07296 A47 2.20659 0.00000 0.00000 -0.00000 -0.00000 2.20659 A48 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 A49 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A50 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A51 2.06675 0.00000 0.00000 0.00000 0.00000 2.06676 A52 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A53 2.09606 -0.00000 0.00000 0.00000 0.00000 2.09606 A54 1.92810 0.00000 0.00000 0.00000 0.00000 1.92810 A55 2.14125 -0.00000 0.00000 -0.00000 -0.00000 2.14124 A56 2.21382 0.00000 0.00000 0.00000 0.00000 2.21383 A57 1.92114 -0.00000 0.00000 -0.00000 -0.00000 1.92114 A58 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A59 2.25062 -0.00000 0.00000 -0.00000 -0.00000 2.25062 A60 2.06846 -0.00000 0.00000 -0.00000 -0.00000 2.06846 A61 2.08445 -0.00000 0.00000 -0.00000 -0.00000 2.08445 A62 2.13027 0.00000 0.00000 0.00000 0.00000 2.13027 A63 2.12162 0.00000 0.00000 -0.00000 -0.00000 2.12162 A64 2.08392 -0.00000 0.00000 0.00000 0.00000 2.08392 A65 2.07764 0.00000 0.00000 0.00000 0.00000 2.07764 A66 2.00330 0.00000 0.00000 0.00000 0.00000 2.00330 A67 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10725 0.00000 0.00000 -0.00000 -0.00000 2.10725 A70 2.10143 0.00000 0.00000 -0.00000 -0.00000 2.10143 A71 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A72 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A73 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A75 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A76 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A77 2.09460 -0.00000 0.00000 0.00000 0.00000 2.09460 A78 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A79 2.10003 0.00000 0.00000 0.00000 0.00000 2.10004 A80 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A81 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A82 2.09249 0.00000 0.00000 -0.00000 -0.00000 2.09249 A83 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00687 -0.00000 0.00000 -0.00001 -0.00001 0.00687 D2 3.14068 -0.00000 0.00000 -0.00002 -0.00002 3.14067 D3 -0.00551 0.00000 0.00000 0.00000 0.00000 -0.00550 D4 3.12241 0.00000 0.00000 0.00000 0.00000 3.12242 D5 -2.83879 -0.00000 0.00000 0.00002 0.00002 -2.83877 D6 -0.75327 0.00000 0.00000 0.00002 0.00002 -0.75325 D7 1.36094 0.00000 0.00000 0.00002 0.00002 1.36096 D8 3.03684 -0.00000 0.00000 -0.00003 -0.00003 3.03681 D9 0.01047 -0.00000 0.00000 0.00001 0.00001 0.01048 D10 -1.02958 -0.00000 0.00000 -0.00004 -0.00004 -1.02961 D11 1.05564 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-0.00000 3.13338 D120 -0.00525 0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000294 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-1.226944D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758900 -1.708858 2.595385 2 9 0 -3.549915 -0.981860 1.771365 3 9 0 -6.992957 -0.952921 -1.393310 4 8 0 -0.814890 0.231210 -1.270345 5 7 0 -2.111744 2.017708 0.699447 6 7 0 1.553708 -1.055928 0.250866 7 7 0 -1.843988 2.724673 -0.422995 8 7 0 -3.651525 3.571069 0.626948 9 7 0 8.626135 1.001684 -1.667521 10 6 0 -1.512631 -0.224601 -0.138007 11 6 0 -0.879753 -1.584658 0.284852 12 6 0 -1.359990 0.815587 0.999509 13 6 0 -2.998394 -0.432613 -0.467543 14 6 0 -0.817423 -2.562681 -0.892841 15 6 0 0.487353 -1.413717 0.896278 16 6 0 -3.943225 -0.796313 0.490259 17 6 0 -3.470636 -0.255247 -1.767947 18 6 0 2.655992 -0.987353 1.076722 19 6 0 -5.286856 -0.977091 0.213063 20 6 0 -4.810265 -0.426564 -2.099282 21 6 0 -3.195547 2.528499 1.301635 22 6 0 2.413474 -1.305262 2.384424 23 6 0 -5.696566 -0.784518 -1.096968 24 6 0 3.950463 -0.574590 0.500783 25 6 0 -2.794235 3.643734 -0.420081 26 6 0 5.148919 -0.724009 1.209441 27 6 0 3.985164 -0.018147 -0.783511 28 6 0 6.353275 -0.318315 0.657474 29 6 0 5.184381 0.389025 -1.346556 30 6 0 6.374178 0.241639 -0.625192 31 6 0 7.619626 0.661787 -1.202109 32 1 0 -1.533288 -2.001953 1.055985 33 1 0 -0.304807 1.077942 1.097357 34 1 0 -1.724125 0.427709 1.949774 35 1 0 -0.155901 -2.177020 -1.669231 36 1 0 -1.812403 -2.713203 -1.318402 37 1 0 -0.436366 -3.529160 -0.554778 38 1 0 -1.006727 1.179345 -1.369348 39 1 0 -2.756392 0.018053 -2.534800 40 1 0 -5.984394 -1.255965 0.992359 41 1 0 -5.164669 -0.286480 -3.113126 42 1 0 -3.603784 2.118343 2.213920 43 1 0 3.097956 -1.312030 3.219591 44 1 0 -2.863459 4.390521 -1.197680 45 1 0 5.150350 -1.172010 2.196945 46 1 0 3.058044 0.092382 -1.333301 47 1 0 7.277094 -0.438656 1.211665 48 1 0 5.203444 0.821629 -2.340398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446731 0.000000 3 F 8.750566 4.676596 0.000000 4 O 4.602667 4.266602 6.291725 0.000000 5 N 5.071731 3.494960 6.085270 2.958628 0.000000 6 N 2.560235 5.325821 8.703988 3.095329 4.804580 7 N 5.961697 4.632902 6.401413 2.827437 1.353280 8 N 7.155712 4.695655 5.976044 4.775027 2.188405 9 N 9.349481 12.806896 15.743307 9.480735 11.042503 10 C 3.851532 2.893038 5.669234 1.405986 2.467430 11 C 2.835343 3.114939 6.370760 2.391699 3.829717 12 C 3.661876 2.936383 6.370520 2.406422 1.449229 13 C 5.012742 2.370349 4.133316 2.419265 2.855186 14 C 3.921929 4.130799 6.401486 2.819281 5.019025 15 C 1.745798 4.153529 7.836427 3.015937 4.309144 16 C 5.232042 1.352905 3.587928 3.733900 3.364045 17 C 6.248249 3.613997 3.610243 2.745402 3.619522 18 C 2.534929 6.244665 9.960144 4.363559 5.648365 19 C 6.539274 2.333515 2.343459 4.864049 4.391666 20 C 7.395929 4.108375 2.353634 4.133138 4.592316 21 C 5.938571 3.559332 5.814064 4.190483 1.340958 22 C 1.716104 6.003536 10.142799 5.112771 5.861644 23 C 7.494058 3.588090 1.340451 4.989241 4.891884 24 C 3.982462 7.618131 11.112569 5.147310 6.596198 25 C 7.097044 5.173935 6.301245 4.035601 2.088804 26 C 4.707763 8.720777 12.419817 6.529073 7.777810 27 C 4.968322 8.014583 11.034709 4.831118 6.596677 28 C 6.081623 9.987703 13.517779 7.443188 8.781532 29 C 6.286883 9.374896 12.251146 6.001831 7.750624 30 C 6.760762 10.282414 13.442369 7.217966 8.770401 31 C 8.192099 11.674835 14.702770 8.445775 10.007697 32 H 2.776649 2.370473 6.075154 3.303774 4.076690 33 H 3.337935 3.902280 7.420187 2.565766 2.075213 34 H 3.338734 2.313487 6.390849 3.351788 2.059529 35 H 4.386682 4.978497 6.951251 2.528429 5.199202 36 H 4.789366 3.945016 5.471960 3.109165 5.151974 37 H 3.829580 4.646920 7.094295 3.846518 5.928550 38 H 5.213277 4.582868 6.354690 0.972400 2.490748 39 H 6.454323 4.491387 4.493804 2.326738 3.856753 40 H 6.945992 2.570734 2.607768 5.835691 5.079385 41 H 8.348587 5.191265 2.597027 4.752307 5.400495 42 H 5.816011 3.132094 5.825055 4.845544 2.128366 43 H 2.453221 6.811796 11.101097 6.152356 6.676769 44 H 8.044330 6.176482 6.755990 4.637002 3.129603 45 H 4.442049 8.712742 12.664827 7.040967 8.071853 46 H 4.895416 7.379570 10.105389 3.875933 5.879255 47 H 6.783432 10.855065 14.514983 8.490542 9.718351 48 H 7.107692 9.837706 12.361157 6.141169 8.011443 6 7 8 9 10 6 N 0.000000 7 N 5.127511 0.000000 8 N 6.974596 2.255207 0.000000 9 N 7.611387 10.683680 12.751756 0.000000 10 C 3.200744 2.981481 4.423476 10.326557 0.000000 11 C 2.490471 4.472262 5.863555 10.043050 1.558557 12 C 3.542975 2.429481 3.603140 10.337813 1.548946 13 C 4.650405 3.362006 4.201662 11.773990 1.536019 14 C 3.033255 5.406543 6.925662 10.123518 2.553372 15 C 1.296797 4.929696 6.484670 8.868315 2.546307 16 C 5.508265 4.199782 4.379247 12.879349 2.574754 17 C 5.473639 3.651684 4.517626 12.162312 2.547827 18 C 1.379048 6.023132 7.795274 6.865111 4.408489 19 C 6.841122 5.095190 4.850914 14.178275 3.864488 20 C 6.813182 4.641016 4.975549 13.518993 3.842106 21 C 6.042156 2.199896 1.322902 12.284105 3.533318 22 C 2.313750 6.499844 7.978192 7.767716 4.790072 23 C 7.379485 5.254619 5.111284 14.444924 4.328791 24 C 2.457353 6.731580 8.659829 5.389628 5.511438 25 C 6.437515 1.321988 1.355175 11.788189 4.084861 26 C 3.735582 7.966116 9.809934 4.831766 6.814783 27 C 2.838821 6.452290 8.555167 4.833234 5.539408 28 C 4.872909 8.810352 10.734257 3.509116 7.906582 29 C 4.221544 7.463658 9.596529 3.510561 6.832796 30 C 5.068342 8.587467 10.638030 2.595271 7.915585 31 C 6.469702 9.717125 11.783388 1.159827 9.236673 32 H 3.327570 4.962349 5.977422 10.938611 2.141267 33 H 2.953647 2.718873 4.199701 9.349444 2.163696 34 H 3.978901 3.304609 3.917327 10.979169 2.197514 35 H 2.804707 5.331917 7.108612 9.339610 2.827951 36 H 4.066923 5.511192 6.830727 11.085366 2.770620 37 H 3.275109 6.411645 7.883336 10.192923 3.500308 38 H 3.765284 1.996153 4.086625 9.639114 1.934736 39 H 5.243122 3.552181 4.839612 11.457819 2.711169 40 H 7.577123 5.915375 5.373645 15.021301 4.726320 41 H 7.552819 5.227883 5.581975 13.926070 4.710896 42 H 6.366262 3.227667 2.152016 12.879574 3.923501 43 H 3.356131 7.347531 8.724790 7.732910 5.806331 44 H 7.160549 2.101074 2.149841 11.988151 4.924124 45 H 4.091031 8.424310 10.121003 5.633838 7.123546 46 H 2.468041 5.638043 7.807827 5.651741 4.735005 47 H 5.836207 9.791471 11.655664 3.490588 8.895319 48 H 4.853910 7.547470 9.735247 3.492850 7.144983 11 12 13 14 15 11 C 0.000000 12 C 2.550008 0.000000 13 C 2.526251 2.528757 0.000000 14 C 1.532115 3.909996 3.078101 0.000000 15 C 1.507329 2.897090 3.869497 2.494696 0.000000 16 C 3.169943 3.087177 1.393689 3.847552 4.491777 17 C 3.562862 3.641472 1.394819 3.623479 4.909768 18 C 3.672237 4.402803 5.887663 4.292488 2.217508 19 C 4.449365 4.387763 2.448824 4.869595 5.830859 20 C 4.740697 4.801026 2.438337 4.686287 6.165437 21 C 4.828542 2.528758 3.455003 6.032522 5.410096 22 C 3.915560 4.544780 6.179284 4.770772 2.436449 23 C 5.074578 5.075574 2.792874 5.197073 6.527616 24 C 4.939419 5.512009 7.017438 5.350461 3.585204 25 C 5.612331 3.474293 4.081732 6.530764 6.170853 26 C 6.159583 6.691810 8.323214 6.587681 4.722707 27 C 5.221377 5.696046 7.002978 5.436125 4.123589 28 C 7.352494 7.803664 9.419790 7.671999 5.972099 29 C 6.582602 6.965255 8.270766 6.703737 5.508381 30 C 7.535453 7.923788 9.398115 7.723663 6.301569 31 C 8.916110 9.246853 10.699517 9.037513 7.718825 32 H 1.093566 2.823429 2.632584 2.150535 2.110573 33 H 2.842564 1.091703 3.462095 4.180647 2.622273 34 H 2.744914 1.089057 2.864845 4.224335 3.064529 35 H 2.166401 4.186610 3.544966 1.090471 2.752861 36 H 2.171145 4.246145 2.707698 1.092585 3.447078 37 H 2.163945 4.705924 4.019975 1.092507 2.726522 38 H 3.223696 2.422519 2.716320 3.776990 3.753572 39 H 3.747118 3.882955 2.129605 3.621577 4.933978 40 H 5.163909 5.067197 3.424239 5.653236 6.474382 41 H 5.620678 5.709982 3.422457 5.386028 7.020779 42 H 4.985365 2.864712 3.750215 6.271184 5.563185 43 H 4.950676 5.415607 7.178706 5.814329 3.496194 44 H 6.468057 4.457378 4.879952 7.254393 7.021523 45 H 6.339442 6.911507 8.605129 6.862584 4.847030 46 H 4.575711 5.048173 6.140488 4.718327 3.721264 47 H 8.288936 8.730255 10.411793 8.629116 6.866644 48 H 7.048932 7.364352 8.505931 7.056899 6.141202 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627979 6.794387 0.000000 19 C 1.383786 2.782825 7.989671 0.000000 20 C 2.755757 1.390590 8.133049 2.424285 0.000000 21 C 3.503103 4.152981 6.830250 4.224657 4.786016 22 C 6.652407 7.277875 1.367467 8.007346 8.547406 23 C 2.365087 2.384347 8.633152 1.386048 1.385025 24 C 7.896809 7.766712 1.475715 9.250560 9.139618 25 C 4.675780 4.180468 7.307008 5.288294 4.842667 26 C 9.120829 9.131336 2.510308 10.486287 10.498641 27 C 8.067675 7.524246 2.483249 9.374598 8.902675 28 C 10.308945 10.119084 3.780645 11.667225 11.499393 29 C 9.385740 8.689187 3.762904 10.674525 10.056080 30 C 10.429303 9.923363 4.269875 11.754475 11.300938 31 C 11.776659 11.142488 5.705296 13.086860 12.509662 32 H 2.753436 3.844331 4.310442 3.981222 4.814160 33 H 4.137570 4.473235 3.610015 5.461314 5.725487 34 H 2.924520 4.163913 4.685088 4.205078 5.162257 35 H 4.573136 3.832809 4.106374 5.595495 4.991208 36 H 3.389118 2.998895 5.355532 4.175080 3.850412 37 H 4.567123 4.625697 4.322645 5.534427 5.580554 38 H 3.998047 2.878850 4.908498 5.047152 4.192690 39 H 3.350037 1.083006 6.583907 3.865787 2.146103 40 H 2.151686 3.865191 8.644972 1.082420 3.409506 41 H 3.838781 2.163384 8.899932 3.399324 1.083099 42 H 3.403152 4.637555 7.079785 4.051897 5.151297 43 H 7.569244 8.314970 2.211929 8.913836 9.571543 44 H 5.560421 4.719855 8.034848 6.055932 5.273258 45 H 9.259969 9.533216 2.740587 10.625867 10.873229 46 H 7.289233 6.552359 2.671270 8.554085 7.922520 47 H 11.249173 11.154614 4.655519 12.615068 12.532628 48 H 9.710402 8.759396 4.630188 10.945408 10.094082 21 22 23 24 25 21 C 0.000000 22 C 6.879773 0.000000 23 C 4.794213 8.841042 0.000000 24 C 7.831730 2.538567 9.780698 0.000000 25 C 2.090241 7.712202 5.337708 8.008321 0.000000 26 C 8.956418 3.033331 11.088180 1.400292 9.210115 27 C 7.899104 3.763335 9.717071 1.400087 7.713734 28 C 9.984953 4.413440 12.185815 2.421514 10.026759 29 C 9.045079 4.946590 10.946895 2.421522 8.666591 30 C 10.026067 5.209401 12.123466 2.794358 9.781417 31 C 11.257057 6.620915 13.394918 4.229802 10.860575 32 H 4.832023 4.222211 4.842544 5.693606 5.970137 33 H 3.240713 3.837351 6.111865 4.603705 3.883704 34 H 2.645465 4.506866 5.150963 5.941812 4.135718 35 H 6.340931 4.877885 5.741561 4.913142 6.511710 36 H 6.021057 5.792344 4.342302 6.410438 6.494738 37 H 6.910469 4.658994 5.957913 5.393326 7.551695 38 H 3.707465 5.653482 5.091713 5.580987 3.188966 39 H 4.605804 7.257923 3.369883 7.385655 4.197503 40 H 4.711208 8.512606 2.161110 9.970321 6.014911 41 H 5.593895 9.417496 2.143793 9.809637 5.321469 42 H 1.080347 6.925138 4.875276 8.200816 3.149627 43 H 7.618163 1.079845 9.810942 2.943213 8.516145 44 H 3.134324 8.550991 5.900650 8.600387 1.080344 45 H 9.173296 2.746524 11.342646 2.161853 9.651770 46 H 7.210059 4.023724 8.801591 2.145956 6.906174 47 H 10.885234 5.077516 13.182005 3.404453 10.989093 48 H 9.312404 5.884857 11.087653 3.404658 8.695675 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805040 6.145937 8.074114 7.524364 8.389760 33 H 5.744799 4.810710 6.817117 6.048017 6.948051 34 H 7.008086 6.345519 8.214072 7.654720 8.499857 35 H 6.207987 4.753278 7.158052 5.933575 7.041438 36 H 7.668564 6.415700 8.736009 7.653731 8.731078 37 H 6.494363 5.650616 7.607780 6.897238 7.785075 38 H 6.940092 5.166833 7.779500 6.241390 7.477354 39 H 8.778606 6.965407 9.658663 8.037749 9.330803 40 H 11.148127 10.201862 12.377778 11.529009 12.553628 41 H 11.191340 9.445557 12.119466 10.520452 11.815824 42 H 9.257308 8.434530 10.368358 9.638432 10.542404 43 H 2.931368 4.299546 4.260165 5.300609 5.284871 44 H 9.805654 8.155460 10.514890 8.988986 10.142727 45 H 1.084376 3.401791 2.132087 3.872260 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394177 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261802 3.316117 0.000000 34 H 9.863815 2.595869 1.778730 0.000000 35 H 8.290709 3.058536 4.274455 4.726641 0.000000 36 H 10.018346 2.494292 4.741468 4.533662 1.776111 37 H 9.103960 2.475915 4.896147 4.856739 1.774528 38 H 8.643484 4.034868 2.566634 3.477957 3.475489 39 H 10.481041 4.297690 4.508459 4.620043 3.511426 40 H 13.912686 4.513633 6.141323 4.679881 6.473309 41 H 12.961072 5.788891 6.573285 6.162821 5.544974 42 H 11.821833 4.754430 3.634885 2.541876 6.739206 43 H 6.625170 5.158063 4.668473 5.281249 5.936023 44 H 11.126481 6.907394 4.773581 5.187333 7.119399 45 H 4.584071 6.830931 6.002510 7.062478 6.641811 46 H 4.598855 5.583480 4.264762 5.810349 3.948730 47 H 2.674809 8.949356 7.732940 9.072890 8.159098 48 H 2.675667 8.055532 6.498053 8.157938 6.177778 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975379 4.812365 0.000000 39 H 3.135363 4.678218 2.401709 0.000000 40 H 4.986849 6.192064 6.023749 4.948128 0.000000 41 H 4.510843 6.278293 4.741085 2.495396 4.297308 42 H 6.247413 7.042195 4.523961 5.261144 4.306444 43 H 6.831419 5.626096 6.641817 8.315980 9.351619 44 H 7.182074 8.308156 3.713297 4.573602 6.813172 45 H 7.950652 6.658794 7.493792 9.290976 11.200026 46 H 5.620745 5.092403 4.207749 5.937742 9.433579 47 H 9.705346 8.495234 8.826168 10.719861 13.288459 48 H 7.922223 7.343383 6.295802 8.002656 11.857123 41 42 43 44 45 41 H 0.000000 42 H 6.049541 0.000000 43 H 10.460690 7.595535 0.000000 44 H 5.553273 4.165320 9.357876 0.000000 45 H 11.635318 9.352089 2.297331 10.328910 0.000000 46 H 8.421657 7.814553 4.764744 7.318237 4.294074 47 H 13.172867 11.222132 4.718023 11.487241 2.455937 48 H 10.455753 9.999527 6.316570 8.894814 4.956300 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301802 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833374 0.0627951 0.0597287 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6004704197 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5583314507 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000002 -0.000001 -0.000005 Rot= 1.000000 0.000003 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 814 242. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000410 -0.000003249 -0.000001975 2 9 0.000000349 -0.000001913 -0.000000508 3 9 -0.000000313 0.000001558 0.000000154 4 8 0.000000210 0.000002085 0.000000796 5 7 -0.000000579 -0.000001194 0.000001554 6 7 -0.000000049 -0.000000467 -0.000001291 7 7 0.000000617 0.000000656 0.000003654 8 7 0.000000589 -0.000000271 0.000005109 9 7 -0.000000267 0.000001690 -0.000000140 10 6 -0.000000275 0.000000054 0.000000088 11 6 -0.000000137 0.000000074 -0.000001460 12 6 0.000000334 -0.000001208 0.000001034 13 6 -0.000000451 0.000000674 0.000000293 14 6 -0.000000105 0.000000875 -0.000002597 15 6 0.000000393 -0.000000763 -0.000001503 16 6 0.000000257 -0.000000322 -0.000000162 17 6 -0.000000191 0.000001935 0.000000500 18 6 0.000000006 -0.000001508 -0.000001560 19 6 -0.000000010 -0.000000223 -0.000000216 20 6 -0.000000413 0.000002308 0.000000376 21 6 0.000000595 -0.000001489 0.000003855 22 6 0.000000291 -0.000002341 -0.000001365 23 6 -0.000000133 0.000001186 0.000000160 24 6 0.000000123 -0.000000580 -0.000001216 25 6 -0.000000515 -0.000000350 0.000003808 26 6 0.000000336 -0.000001429 -0.000001494 27 6 -0.000000190 0.000000856 -0.000000564 28 6 0.000000039 -0.000000741 -0.000001393 29 6 0.000000015 0.000001336 -0.000000107 30 6 0.000000044 0.000000628 -0.000000687 31 6 -0.000000367 0.000001117 -0.000000311 32 1 0.000000170 -0.000001236 -0.000001785 33 1 0.000000117 -0.000001149 0.000001328 34 1 0.000000253 -0.000002264 0.000000791 35 1 -0.000000284 0.000001769 -0.000002170 36 1 -0.000000165 0.000001416 -0.000002483 37 1 -0.000000090 0.000000582 -0.000003644 38 1 -0.000000045 0.000001375 0.000001574 39 1 -0.000000644 0.000002582 0.000000541 40 1 0.000000171 -0.000001045 -0.000000314 41 1 -0.000000515 0.000003408 0.000000584 42 1 0.000000220 -0.000002322 0.000002841 43 1 0.000000466 -0.000003403 -0.000001795 44 1 -0.000000143 0.000001347 0.000005267 45 1 0.000000311 -0.000002416 -0.000001960 46 1 -0.000000258 0.000001316 -0.000000289 47 1 0.000000178 -0.000001350 -0.000001509 48 1 -0.000000355 0.000002405 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005267 RMS 0.000001468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000971 RMS 0.000000187 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 203 DE= 5.32D-11 DEPred=-1.23D-10 R=-4.34D-01 Trust test=-4.34D-01 RLast= 2.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00300 0.00353 0.00471 0.00541 0.00675 Eigenvalues --- 0.00973 0.01236 0.01414 0.01531 0.01782 Eigenvalues --- 0.01849 0.01941 0.02080 0.02099 0.02144 Eigenvalues --- 0.02161 0.02163 0.02194 0.02205 0.02212 Eigenvalues --- 0.02218 0.02223 0.02232 0.02249 0.02267 Eigenvalues --- 0.02277 0.02286 0.02322 0.02482 0.02517 Eigenvalues --- 0.02748 0.02889 0.03443 0.03936 0.04964 Eigenvalues --- 0.05361 0.05429 0.05619 0.05687 0.05769 Eigenvalues --- 0.05968 0.06292 0.06379 0.06553 0.08256 Eigenvalues --- 0.08631 0.08685 0.09363 0.12425 0.14421 Eigenvalues --- 0.14796 0.15390 0.15626 0.15872 0.15996 Eigenvalues --- 0.15999 0.16002 0.16005 0.16011 0.16028 Eigenvalues --- 0.16059 0.16112 0.16228 0.16370 0.17064 Eigenvalues --- 0.18132 0.19999 0.21988 0.22091 0.22772 Eigenvalues --- 0.23043 0.23292 0.23818 0.24098 0.24361 Eigenvalues --- 0.24594 0.24762 0.25000 0.25086 0.25237 Eigenvalues --- 0.25739 0.25977 0.26647 0.27822 0.28919 Eigenvalues --- 0.29534 0.29729 0.31598 0.32392 0.32700 Eigenvalues --- 0.33224 0.34078 0.34514 0.34542 0.34630 Eigenvalues --- 0.34672 0.34853 0.35075 0.35456 0.35487 Eigenvalues --- 0.35502 0.35573 0.35646 0.35674 0.35725 Eigenvalues --- 0.35942 0.36005 0.36073 0.36393 0.37337 Eigenvalues --- 0.40147 0.42176 0.42542 0.42815 0.43570 Eigenvalues --- 0.43813 0.44495 0.44894 0.46051 0.46482 Eigenvalues --- 0.46741 0.47272 0.47557 0.47881 0.48031 Eigenvalues --- 0.48359 0.49298 0.50600 0.51003 0.52257 Eigenvalues --- 0.52995 0.53613 0.55235 0.56524 0.61272 Eigenvalues --- 0.64582 0.67003 1.27965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-4.42896088D-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: 0.60122 0.39878 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 -0.00000 0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 -0.00000 0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 0.00000 -0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 0.00000 2.49819 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.609311D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758889 -1.708872 2.595372 2 9 0 -3.549902 -0.981861 1.771365 3 9 0 -6.992971 -0.952905 -1.393280 4 8 0 -0.814893 0.231202 -1.270361 5 7 0 -2.111732 2.017698 0.699435 6 7 0 1.553707 -1.055941 0.250857 7 7 0 -1.843994 2.724652 -0.423018 8 7 0 -3.651484 3.571090 0.626972 9 7 0 8.626132 1.001711 -1.667495 10 6 0 -1.512631 -0.224610 -0.138021 11 6 0 -0.879755 -1.584670 0.284834 12 6 0 -1.359981 0.815576 0.999494 13 6 0 -2.998398 -0.432616 -0.467547 14 6 0 -0.817423 -2.562689 -0.892862 15 6 0 0.487350 -1.413731 0.896264 16 6 0 -3.943222 -0.796311 0.490263 17 6 0 -3.470649 -0.255250 -1.767947 18 6 0 2.655986 -0.987361 1.076718 19 6 0 -5.286856 -0.977082 0.213079 20 6 0 -4.810283 -0.426560 -2.099271 21 6 0 -3.195506 2.528516 1.301653 22 6 0 2.413463 -1.305267 2.384420 23 6 0 -5.696577 -0.784509 -1.096949 24 6 0 3.950459 -0.574592 0.500785 25 6 0 -2.794226 3.643729 -0.420086 26 6 0 5.148909 -0.723988 1.209456 27 6 0 3.985164 -0.018164 -0.783516 28 6 0 6.353266 -0.318286 0.657495 29 6 0 5.184382 0.389014 -1.346555 30 6 0 6.374174 0.241652 -0.625177 31 6 0 7.619623 0.661807 -1.202088 32 1 0 -1.533291 -2.001967 1.055964 33 1 0 -0.304797 1.077928 1.097338 34 1 0 -1.724113 0.427699 1.949760 35 1 0 -0.155898 -2.177025 -1.669249 36 1 0 -1.812402 -2.713207 -1.318426 37 1 0 -0.436369 -3.529169 -0.554802 38 1 0 -1.006732 1.179336 -1.369363 39 1 0 -2.756410 0.018044 -2.534807 40 1 0 -5.984388 -1.255953 0.992381 41 1 0 -5.164694 -0.286476 -3.113112 42 1 0 -3.603725 2.118374 2.213952 43 1 0 3.097940 -1.312028 3.219591 44 1 0 -2.863459 4.390511 -1.197688 45 1 0 5.150337 -1.171975 2.196967 46 1 0 3.058048 0.092346 -1.333316 47 1 0 7.277081 -0.438608 1.211697 48 1 0 5.203449 0.821605 -2.340403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446708 0.000000 3 F 8.750553 4.676596 0.000000 4 O 4.602669 4.266602 6.291731 0.000000 5 N 5.071723 3.494956 6.085264 2.958624 0.000000 6 N 2.560235 5.325810 8.703994 3.095335 4.804573 7 N 5.961695 4.632890 6.401391 2.827425 1.353280 8 N 7.155696 4.695670 5.976077 4.775037 2.188404 9 N 9.349481 12.806877 15.743320 9.480736 11.042478 10 C 3.851529 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114937 6.370762 2.391700 3.829715 12 C 3.661867 2.936378 6.370516 2.406420 1.449229 13 C 5.012734 2.370349 4.133316 2.419268 2.855181 14 C 3.921931 4.130807 6.401501 2.819279 5.019022 15 C 1.745798 4.153518 7.836426 3.015941 4.309138 16 C 5.232026 1.352905 3.587928 3.733902 3.364038 17 C 6.248245 3.613997 3.610243 2.745408 3.619519 18 C 2.534929 6.244647 9.960144 4.363563 5.648351 19 C 6.539257 2.333515 2.343459 4.864052 4.391659 20 C 7.395922 4.108375 2.353634 4.133144 4.592312 21 C 5.938553 3.559350 5.814096 4.190493 1.340958 22 C 1.716103 6.003511 10.142790 5.112772 5.861626 23 C 7.494046 3.588090 1.340451 4.989246 4.891878 24 C 3.982462 7.618113 11.112573 5.147313 6.596180 25 C 7.097038 5.173932 6.301239 4.035600 2.088803 26 C 4.707763 8.720754 12.419819 6.529074 7.777781 27 C 4.968322 8.014571 11.034719 4.831123 6.596668 28 C 6.081623 9.987680 13.517783 7.443189 8.781502 29 C 6.286884 9.374884 12.251158 6.001834 7.750611 30 C 6.760762 10.282396 13.442378 7.217967 8.770379 31 C 8.192099 11.674817 14.702781 8.445776 10.007672 32 H 2.776648 2.370471 6.075149 3.303774 4.076692 33 H 3.337931 3.902274 7.420185 2.565763 2.075214 34 H 3.338720 2.313479 6.390841 3.351786 2.059529 35 H 4.386683 4.978504 6.951274 2.528427 5.199197 36 H 4.789367 3.945032 5.471980 3.109160 5.151973 37 H 3.829584 4.646926 7.094309 3.846517 5.928548 38 H 5.213280 4.582866 6.354691 0.972400 2.490743 39 H 6.454325 4.491387 4.493804 2.326747 3.856753 40 H 6.945971 2.570733 2.607769 5.835693 5.079377 41 H 8.348583 5.191265 2.597027 4.752314 5.400491 42 H 5.815986 3.132129 5.825107 4.845559 2.128366 43 H 2.453221 6.811766 11.101083 6.152356 6.676747 44 H 8.044326 6.176476 6.755977 4.636999 3.129602 45 H 4.442049 8.712716 12.664825 7.040968 8.071819 46 H 4.895417 7.379564 10.105402 3.875941 5.879259 47 H 6.783432 10.855040 14.514985 8.490541 9.718316 48 H 7.107693 9.837697 12.361173 6.141173 8.011438 6 7 8 9 10 6 N 0.000000 7 N 5.127510 0.000000 8 N 6.974589 2.255207 0.000000 9 N 7.611387 10.683669 12.751712 0.000000 10 C 3.200744 2.981471 4.423488 10.326552 0.000000 11 C 2.490471 4.472255 5.863565 10.043050 1.558557 12 C 3.542966 2.429482 3.603140 10.337791 1.548945 13 C 4.650407 3.361989 4.201685 11.773991 1.536020 14 C 3.033255 5.406530 6.925680 10.123524 2.553372 15 C 1.296797 4.929694 6.484667 8.868314 2.546307 16 C 5.508262 4.199764 4.379268 12.879343 2.574754 17 C 5.473648 3.651665 4.517656 12.162325 2.547829 18 C 1.379048 6.023128 7.795251 6.865111 4.408486 19 C 6.841122 5.095170 4.850941 14.178273 3.864487 20 C 6.813191 4.640995 4.975583 13.519010 3.842108 21 C 6.042146 2.199897 1.322902 12.284059 3.533332 22 C 2.313750 6.499837 7.978161 7.767717 4.790067 23 C 7.379490 5.254597 5.111316 14.444933 4.328791 24 C 2.457353 6.731575 8.659800 5.389628 5.511434 25 C 6.437513 1.321988 1.355175 11.788166 4.084861 26 C 3.735584 7.966102 9.809888 4.831766 6.814777 27 C 2.838819 6.452293 8.555152 4.833234 5.539408 28 C 4.872911 8.810337 10.734207 3.509116 7.906576 29 C 4.221543 7.463659 9.596507 3.510561 6.832794 30 C 5.068342 8.587458 10.637991 2.595271 7.915580 31 C 6.469702 9.717115 11.783346 1.159827 9.236668 32 H 3.327570 4.962343 5.977436 10.938610 2.141267 33 H 2.953635 2.718880 4.199693 9.349417 2.163696 34 H 3.978889 3.304609 3.917325 10.979144 2.197513 35 H 2.804707 5.331904 7.108627 9.339616 2.827951 36 H 4.066923 5.511176 6.830753 11.085371 2.770620 37 H 3.275109 6.411634 7.883352 10.192933 3.500308 38 H 3.765291 1.996141 4.086631 9.639113 1.934735 39 H 5.243136 3.552166 4.839643 11.457840 2.711172 40 H 7.577119 5.915356 5.373668 15.021295 4.726319 41 H 7.552831 5.227862 5.582011 13.926095 4.710898 42 H 6.366248 3.227668 2.152016 12.879518 3.923522 43 H 3.356132 7.347523 8.724748 7.732910 5.806324 44 H 7.160550 2.101074 2.149842 11.988136 4.924122 45 H 4.091034 8.424291 10.120948 5.633837 7.123539 46 H 2.468037 5.638058 7.807830 5.651741 4.735008 47 H 5.836208 9.791451 11.655604 3.490587 8.895312 48 H 4.853908 7.547477 9.735236 3.492850 7.144983 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526252 2.528755 0.000000 14 C 1.532115 3.909994 3.078109 0.000000 15 C 1.507329 2.897084 3.869496 2.494696 0.000000 16 C 3.169943 3.087172 1.393689 3.847564 4.491771 17 C 3.562863 3.641472 1.394819 3.623486 4.909771 18 C 3.672237 4.402787 5.887661 4.292491 2.217508 19 C 4.449365 4.387758 2.448824 4.869608 5.830854 20 C 4.740698 4.801024 2.438337 4.686298 6.165439 21 C 4.828553 2.528758 3.455029 6.032540 5.410091 22 C 3.915560 4.544763 6.179277 4.770777 2.436449 23 C 5.074579 5.075570 2.792875 5.197087 6.527616 24 C 4.939419 5.511991 7.017437 5.350465 3.585203 25 C 5.612331 3.474293 4.081730 6.530764 6.170852 26 C 6.159586 6.691785 8.323211 6.587692 4.722708 27 C 5.221375 5.696036 7.002981 5.436121 4.123588 28 C 7.352496 7.803639 9.419787 7.672009 5.972100 29 C 6.582600 6.965242 8.270769 6.703734 5.508380 30 C 7.535453 7.923768 9.398116 7.723668 6.301569 31 C 8.916110 9.246832 10.699517 9.037518 7.718825 32 H 1.093567 2.823433 2.632581 2.150535 2.110572 33 H 2.842563 1.091703 3.462094 4.180642 2.622268 34 H 2.744913 1.089057 2.864841 4.224335 3.064520 35 H 2.166401 4.186606 3.544976 1.090471 2.752861 36 H 2.171145 4.246145 2.707707 1.092585 3.447078 37 H 2.163945 4.705922 4.019981 1.092507 2.726522 38 H 3.223696 2.422518 2.716320 3.776988 3.753577 39 H 3.747119 3.882958 2.129605 3.621579 4.933985 40 H 5.163909 5.067191 3.424239 5.653250 6.474375 41 H 5.620680 5.709982 3.422457 5.386039 7.020783 42 H 4.985382 2.864713 3.750254 6.271213 5.563179 43 H 4.950675 5.415587 7.178696 5.814335 3.496194 44 H 6.468055 4.457378 4.879945 7.254389 7.021523 45 H 6.339446 6.911478 8.605124 6.862600 4.847032 46 H 4.575706 5.048172 6.140495 4.718314 3.721261 47 H 8.288939 8.730226 10.411789 8.629130 6.866645 48 H 7.048929 7.364344 8.505936 7.056892 6.141200 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627970 6.794392 0.000000 19 C 1.383786 2.782825 7.989664 0.000000 20 C 2.755757 1.390590 8.133055 2.424285 0.000000 21 C 3.503128 4.153012 6.830223 4.224685 4.786049 22 C 6.652391 7.277874 1.367467 8.007330 8.547403 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896801 7.766721 1.475716 9.250555 9.139628 25 C 4.675776 4.180468 7.306998 5.288289 4.842665 26 C 9.120818 9.131343 2.510309 10.486278 10.498649 27 C 8.067672 7.524258 2.483249 9.374598 8.902690 28 C 10.308935 10.119093 3.780646 11.667217 11.499404 29 C 9.385737 8.689201 3.762904 10.674527 10.056096 30 C 10.429297 9.923375 4.269876 11.754472 11.300953 31 C 11.776653 11.142501 5.705296 13.086858 12.509678 32 H 2.753432 3.844326 4.310442 3.981218 4.814155 33 H 4.137566 4.473236 3.609997 5.461309 5.725487 34 H 2.924513 4.163911 4.685069 4.205070 5.162253 35 H 4.573149 3.832823 4.106377 5.595512 4.991227 36 H 3.389136 2.998900 5.355535 4.175101 3.850423 37 H 4.567132 4.625702 4.322650 5.534439 5.580563 38 H 3.998045 2.878853 4.908502 5.047151 4.192692 39 H 3.350037 1.083006 6.583920 3.865787 2.146102 40 H 2.151686 3.865191 8.644960 1.082420 3.409506 41 H 3.838781 2.163384 8.899942 3.399324 1.083099 42 H 3.403196 4.637598 7.079751 4.051947 5.151346 43 H 7.569224 8.314966 2.211930 8.913816 9.571537 44 H 5.560413 4.719849 8.034844 6.055921 5.273249 45 H 9.259955 9.533222 2.740588 10.625855 10.873235 46 H 7.289234 6.552375 2.671270 8.554089 7.922536 47 H 11.249161 11.154622 4.655520 12.615059 12.532638 48 H 9.710403 8.759412 4.630188 10.945413 10.094102 21 22 23 24 25 21 C 0.000000 22 C 6.879739 0.000000 23 C 4.794245 8.841033 0.000000 24 C 7.831697 2.538568 9.780701 0.000000 25 C 2.090241 7.712187 5.337703 8.008308 0.000000 26 C 8.956369 3.033331 11.088180 1.400292 9.210089 27 C 7.899085 3.763336 9.717080 1.400087 7.713733 28 C 9.984902 4.413440 12.185817 2.421514 10.026731 29 C 9.045054 4.946591 10.946905 2.421522 8.666585 30 C 10.026026 5.209402 12.123473 2.794358 9.781398 31 C 11.257013 6.620916 13.394927 4.229802 10.860554 32 H 4.832039 4.222210 4.842539 5.693605 5.970139 33 H 3.240702 3.837334 6.111862 4.603683 3.883705 34 H 2.645463 4.506843 5.150957 5.941791 4.135717 35 H 6.340946 4.877890 5.741581 4.913146 6.511709 36 H 6.021084 5.792348 4.342320 6.410442 6.494738 37 H 6.910486 4.659003 5.957925 5.393333 7.551695 38 H 3.707472 5.653483 5.091714 5.580990 3.188964 39 H 4.605834 7.257929 3.369882 7.385671 4.197507 40 H 4.711234 8.512585 2.161110 9.970311 6.014905 41 H 5.593928 9.417497 2.143793 9.809652 5.321467 42 H 1.080347 6.925094 4.875328 8.200774 3.149627 43 H 7.618118 1.079845 9.810928 2.943214 8.516125 44 H 3.134324 8.550982 5.900639 8.600380 1.080344 45 H 9.173239 2.746523 11.342643 2.161853 9.651737 46 H 7.210057 4.023726 8.801602 2.145956 6.906187 47 H 10.885173 5.077515 13.182006 3.404453 10.989058 48 H 9.312388 5.884859 11.087667 3.404658 8.695678 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805042 6.145935 8.074116 7.524363 8.389760 33 H 5.744770 4.810696 6.817087 6.048000 6.948026 34 H 7.008058 6.345506 8.214042 7.654705 8.499834 35 H 6.207998 4.753273 7.158063 5.933573 7.041443 36 H 7.668574 6.415696 8.736019 7.653728 8.731083 37 H 6.494380 5.650612 7.607796 6.897237 7.785084 38 H 6.940091 5.166841 7.779498 6.241396 7.477355 39 H 8.778622 6.965426 9.658681 8.037770 9.330823 40 H 11.148113 10.201858 12.377765 11.529006 12.553620 41 H 11.191355 9.445576 12.119483 10.520475 11.815846 42 H 9.257248 8.434504 10.368295 9.638399 10.542353 43 H 2.931366 4.299548 4.260165 5.300611 5.284872 44 H 9.805636 8.155465 10.514870 8.988988 10.142715 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261776 3.316122 0.000000 34 H 9.863790 2.595874 1.778730 0.000000 35 H 8.290714 3.058536 4.274447 4.726639 0.000000 36 H 10.018350 2.494292 4.741465 4.533666 1.776111 37 H 9.103969 2.475914 4.896143 4.856739 1.774528 38 H 8.643484 4.034869 2.566634 3.477955 3.475487 39 H 10.481061 4.297686 4.508464 4.620043 3.511437 40 H 13.912679 4.513629 6.141317 4.679872 6.473326 41 H 12.961096 5.788885 6.573286 6.162817 5.544994 42 H 11.821779 4.754455 3.634870 2.541873 6.739229 43 H 6.625171 5.158062 4.668454 5.281223 5.936028 44 H 11.126467 6.907392 4.773584 5.187333 7.119395 45 H 4.584070 6.830934 6.002477 7.062445 6.641828 46 H 4.598855 5.583476 4.264760 5.810346 3.948714 47 H 2.674809 8.949358 7.732905 9.072856 8.159112 48 H 2.675666 8.055529 6.498041 8.157928 6.177769 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975373 4.812364 0.000000 39 H 3.135358 4.678219 2.401715 0.000000 40 H 4.986872 6.192076 6.023747 4.948128 0.000000 41 H 4.510852 6.278301 4.741088 2.495395 4.297308 42 H 6.247456 7.042221 4.523971 5.261182 4.306492 43 H 6.831424 5.626108 6.641816 8.315985 9.351593 44 H 7.182068 8.308153 3.713294 4.573600 6.813161 45 H 7.950667 6.658819 7.493788 9.290989 11.200008 46 H 5.620732 5.092387 4.207764 5.937763 9.433580 47 H 9.705360 8.495257 8.826163 10.719877 13.288443 48 H 7.922215 7.343375 6.295811 8.002679 11.857125 41 42 43 44 45 41 H 0.000000 42 H 6.049590 0.000000 43 H 10.460688 7.595477 0.000000 44 H 5.553263 4.165320 9.357862 0.000000 45 H 11.635330 9.352020 2.297326 10.328885 0.000000 46 H 8.421678 7.814546 4.764747 7.318256 4.294074 47 H 13.172884 11.222059 4.718021 11.487214 2.455937 48 H 10.455779 9.999504 6.316572 8.894824 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833375 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6009646515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5588257309 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 -0.000000 0.000002 Rot= 1.000000 -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1329 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1295 818. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000326 -0.000002837 -0.000001852 2 9 0.000000256 -0.000001886 -0.000000387 3 9 -0.000000258 0.000001552 0.000000158 4 8 -0.000000219 0.000001428 0.000000492 5 7 0.000000145 -0.000000616 0.000002330 6 7 0.000000037 -0.000000325 -0.000001156 7 7 -0.000000197 0.000000414 0.000003764 8 7 -0.000000236 -0.000000415 0.000004395 9 7 -0.000000292 0.000001659 -0.000000155 10 6 -0.000000060 0.000000133 0.000000160 11 6 -0.000000018 -0.000000252 -0.000001462 12 6 0.000000131 -0.000000918 0.000001235 13 6 -0.000000119 0.000000490 0.000000024 14 6 -0.000000155 0.000000928 -0.000002547 15 6 0.000000196 -0.000000982 -0.000001602 16 6 0.000000172 -0.000000503 -0.000000243 17 6 -0.000000191 0.000001925 0.000000507 18 6 0.000000111 -0.000001191 -0.000001457 19 6 -0.000000005 -0.000000213 -0.000000130 20 6 -0.000000333 0.000002290 0.000000373 21 6 0.000000676 -0.000001857 0.000003436 22 6 0.000000446 -0.000002639 -0.000001712 23 6 -0.000000159 0.000001197 0.000000159 24 6 0.000000044 -0.000000588 -0.000001193 25 6 0.000000297 0.000000379 0.000004268 26 6 0.000000139 -0.000001391 -0.000001510 27 6 -0.000000147 0.000000766 -0.000000468 28 6 0.000000118 -0.000000868 -0.000001136 29 6 -0.000000369 0.000001378 -0.000000312 30 6 -0.000000128 0.000000554 -0.000000587 31 6 0.000000054 0.000001279 -0.000000479 32 1 0.000000173 -0.000001163 -0.000001842 33 1 0.000000126 -0.000001245 0.000001313 34 1 0.000000337 -0.000002111 0.000000803 35 1 -0.000000276 0.000001776 -0.000002222 36 1 -0.000000219 0.000001408 -0.000002545 37 1 -0.000000110 0.000000566 -0.000003649 38 1 -0.000000168 0.000001388 0.000001509 39 1 -0.000000407 0.000002747 0.000000560 40 1 0.000000152 -0.000001045 -0.000000317 41 1 -0.000000497 0.000003389 0.000000586 42 1 0.000000253 -0.000002384 0.000002969 43 1 0.000000502 -0.000003537 -0.000001793 44 1 -0.000000178 0.000001343 0.000005292 45 1 0.000000338 -0.000002480 -0.000001966 46 1 -0.000000174 0.000001407 -0.000000246 47 1 0.000000212 -0.000001434 -0.000001533 48 1 -0.000000332 0.000002484 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005292 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000403 RMS 0.000000080 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= -2.46D-11 DEPred=-6.61D-11 R= 3.72D-01 Trust test= 3.72D-01 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00300 0.00353 0.00471 0.00541 0.00675 Eigenvalues --- 0.00973 0.01236 0.01414 0.01531 0.01782 Eigenvalues --- 0.01849 0.01941 0.02080 0.02099 0.02144 Eigenvalues --- 0.02161 0.02163 0.02194 0.02205 0.02212 Eigenvalues --- 0.02218 0.02223 0.02232 0.02249 0.02267 Eigenvalues --- 0.02277 0.02286 0.02322 0.02482 0.02517 Eigenvalues --- 0.02748 0.02889 0.03443 0.03936 0.04964 Eigenvalues --- 0.05361 0.05429 0.05619 0.05687 0.05770 Eigenvalues --- 0.05968 0.06292 0.06379 0.06553 0.08256 Eigenvalues --- 0.08631 0.08685 0.09363 0.12424 0.14421 Eigenvalues --- 0.14796 0.15390 0.15626 0.15872 0.15996 Eigenvalues --- 0.15999 0.16002 0.16005 0.16011 0.16028 Eigenvalues --- 0.16059 0.16112 0.16228 0.16370 0.17064 Eigenvalues --- 0.18132 0.19999 0.21988 0.22091 0.22772 Eigenvalues --- 0.23043 0.23292 0.23818 0.24098 0.24361 Eigenvalues --- 0.24594 0.24762 0.25000 0.25086 0.25237 Eigenvalues --- 0.25739 0.25977 0.26647 0.27822 0.28919 Eigenvalues --- 0.29534 0.29729 0.31598 0.32392 0.32700 Eigenvalues --- 0.33224 0.34078 0.34514 0.34542 0.34630 Eigenvalues --- 0.34672 0.34853 0.35075 0.35456 0.35487 Eigenvalues --- 0.35502 0.35573 0.35646 0.35674 0.35725 Eigenvalues --- 0.35942 0.36005 0.36073 0.36393 0.37337 Eigenvalues --- 0.40147 0.42176 0.42542 0.42815 0.43570 Eigenvalues --- 0.43813 0.44495 0.44894 0.46051 0.46482 Eigenvalues --- 0.46741 0.47272 0.47557 0.47881 0.48031 Eigenvalues --- 0.48359 0.49298 0.50600 0.51003 0.52257 Eigenvalues --- 0.52995 0.53613 0.55235 0.56524 0.61272 Eigenvalues --- 0.64582 0.67003 1.27965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-9.10488148D-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= 2.99938862D-03 Quartic linear search produced a step of -0.36541. Iteration 1 RMS(Cart)= 0.00001631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 -0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 -0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 -0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 -0.00000 -0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 0.00000 -0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 -0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.62783 0.00000 -0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 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-0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D101 -3.13027 -0.00000 -0.00000 -0.00000 -0.00000 -3.13027 D102 0.02489 -0.00000 0.00000 0.00000 0.00000 0.02489 D103 0.00963 -0.00000 -0.00000 0.00000 0.00000 0.00963 D104 -3.11839 0.00000 0.00000 0.00000 0.00000 -3.11839 D105 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D106 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D107 -0.00762 0.00000 -0.00000 0.00000 -0.00000 -0.00762 D108 3.13607 0.00000 0.00000 -0.00000 -0.00000 3.13607 D109 -0.00514 0.00000 0.00000 -0.00000 -0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D111 3.12309 -0.00000 -0.00000 -0.00000 -0.00000 3.12308 D112 -0.01174 -0.00000 -0.00000 -0.00000 -0.00000 -0.01174 D113 0.00116 0.00000 0.00000 -0.00000 0.00000 0.00116 D114 -3.13860 0.00000 0.00000 -0.00000 0.00000 -3.13860 D115 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D116 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 -0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 -0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 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 0.000016 0.000004 NO Predicted change in Energy=-1.832660D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758894 -1.708858 2.595381 2 9 0 -3.549905 -0.981873 1.771364 3 9 0 -6.992966 -0.952910 -1.393291 4 8 0 -0.814890 0.231207 -1.270349 5 7 0 -2.111739 2.017701 0.699438 6 7 0 1.553708 -1.055936 0.250861 7 7 0 -1.843984 2.724661 -0.423006 8 7 0 -3.651507 3.571075 0.626946 9 7 0 8.626135 1.001693 -1.667510 10 6 0 -1.512631 -0.224607 -0.138013 11 6 0 -0.879754 -1.584665 0.284844 12 6 0 -1.359988 0.815580 0.999504 13 6 0 -2.998396 -0.432615 -0.467544 14 6 0 -0.817421 -2.562686 -0.892850 15 6 0 0.487352 -1.413723 0.896272 16 6 0 -3.943222 -0.796318 0.490262 17 6 0 -3.470645 -0.255242 -1.767944 18 6 0 2.655989 -0.987355 1.076721 19 6 0 -5.286855 -0.977092 0.213072 20 6 0 -4.810277 -0.426554 -2.099272 21 6 0 -3.195533 2.528504 1.301634 22 6 0 2.413468 -1.305255 2.384424 23 6 0 -5.696573 -0.784512 -1.096955 24 6 0 3.950461 -0.574590 0.500784 25 6 0 -2.794226 3.643727 -0.420092 26 6 0 5.148915 -0.724006 1.209445 27 6 0 3.985163 -0.018147 -0.783510 28 6 0 6.353272 -0.318309 0.657481 29 6 0 5.184381 0.389027 -1.346553 30 6 0 6.374176 0.241644 -0.625185 31 6 0 7.619625 0.661794 -1.202100 32 1 0 -1.533288 -2.001962 1.055976 33 1 0 -0.304805 1.077933 1.097353 34 1 0 -1.724125 0.427703 1.949768 35 1 0 -0.155899 -2.177022 -1.669239 36 1 0 -1.812401 -2.713208 -1.318411 37 1 0 -0.436363 -3.529164 -0.554789 38 1 0 -1.006723 1.179342 -1.369349 39 1 0 -2.756405 0.018059 -2.534801 40 1 0 -5.984388 -1.255969 0.992371 41 1 0 -5.164686 -0.286464 -3.113113 42 1 0 -3.603768 2.118353 2.213922 43 1 0 3.097947 -1.312013 3.219594 44 1 0 -2.863450 4.390512 -1.197693 45 1 0 5.150345 -1.172006 2.196950 46 1 0 3.058044 0.092378 -1.333302 47 1 0 7.277090 -0.438647 1.211674 48 1 0 5.203445 0.821630 -2.340395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446713 0.000000 3 F 8.750560 4.676596 0.000000 4 O 4.602664 4.266602 6.291731 0.000000 5 N 5.071723 3.494966 6.085263 2.958622 0.000000 6 N 2.560236 5.325812 8.703993 3.095331 4.804578 7 N 5.961688 4.632906 6.401406 2.827427 1.353280 8 N 7.155702 4.695673 5.976047 4.775024 2.188404 9 N 9.349481 12.806886 15.743315 9.480734 11.042492 10 C 3.851528 2.893035 5.669235 1.405986 2.467427 11 C 2.835342 3.114933 6.370763 2.391699 3.829715 12 C 3.661867 2.936382 6.370515 2.406420 1.449229 13 C 5.012737 2.370349 4.133316 2.419268 2.855181 14 C 3.921932 4.130796 6.401498 2.819281 5.019022 15 C 1.745798 4.153519 7.836428 3.015937 4.309140 16 C 5.232031 1.352905 3.587928 3.733902 3.364044 17 C 6.248247 3.613997 3.610243 2.745408 3.619513 18 C 2.534929 6.244652 9.960145 4.363557 5.648357 19 C 6.539263 2.333515 2.343459 4.864052 4.391663 20 C 7.395927 4.108375 2.353634 4.133144 4.592306 21 C 5.938561 3.559350 5.814065 4.190481 1.340958 22 C 1.716104 6.003518 10.142794 5.112766 5.861630 23 C 7.494052 3.588090 1.340451 4.989247 4.891877 24 C 3.982462 7.618119 11.112572 5.147309 6.596189 25 C 7.097035 5.173945 6.301239 4.035592 2.088803 26 C 4.707763 8.720764 12.419819 6.529072 7.777799 27 C 4.968321 8.014574 11.034715 4.831117 6.596667 28 C 6.081623 9.987690 13.517783 7.443187 8.781520 29 C 6.286883 9.374888 12.251154 6.001830 7.750614 30 C 6.760761 10.282404 13.442375 7.217965 8.770391 31 C 8.192099 11.674825 14.702777 8.445775 10.007686 32 H 2.776648 2.370465 6.075154 3.303775 4.076691 33 H 3.337926 3.902277 7.420184 2.565764 2.075213 34 H 3.338726 2.313483 6.390839 3.351787 2.059530 35 H 4.386685 4.978494 6.951265 2.528427 5.199196 36 H 4.789368 3.945016 5.471976 3.109166 5.151972 37 H 3.829585 4.646916 7.094309 3.846518 5.928548 38 H 5.213270 4.582870 6.354697 0.972400 2.490740 39 H 6.454327 4.491387 4.493804 2.326747 3.856743 40 H 6.945978 2.570733 2.607769 5.835693 5.079384 41 H 8.348587 5.191265 2.597027 4.752314 5.400483 42 H 5.816002 3.132118 5.825058 4.845546 2.128366 43 H 2.453221 6.811776 11.101089 6.152349 6.676751 44 H 8.044321 6.176491 6.755984 4.636993 3.129602 45 H 4.442049 8.712727 12.664827 7.040965 8.071842 46 H 4.895415 7.379563 10.105396 3.875932 5.879248 47 H 6.783432 10.855052 14.514986 8.490540 9.718340 48 H 7.107692 9.837699 12.361167 6.141169 8.011435 6 7 8 9 10 6 N 0.000000 7 N 5.127507 0.000000 8 N 6.974593 2.255207 0.000000 9 N 7.611387 10.683669 12.751735 0.000000 10 C 3.200745 2.981475 4.423477 10.326555 0.000000 11 C 2.490471 4.472257 5.863557 10.043050 1.558557 12 C 3.542974 2.429481 3.603140 10.337807 1.548945 13 C 4.650407 3.362000 4.201666 11.773991 1.536019 14 C 3.033253 5.406535 6.925666 10.123519 2.553372 15 C 1.296797 4.929690 6.484667 8.868314 2.546306 16 C 5.508262 4.199780 4.379258 12.879346 2.574753 17 C 5.473646 3.651672 4.517623 12.162320 2.547829 18 C 1.379047 6.023122 7.795261 6.865111 4.408487 19 C 6.841122 5.095188 4.850925 14.178274 3.864487 20 C 6.813190 4.641005 4.975545 13.519004 3.842108 21 C 6.042154 2.199896 1.322903 12.284086 3.533321 22 C 2.313750 6.499830 7.978173 7.767716 4.790067 23 C 7.379489 5.254612 5.111288 14.444930 4.328791 24 C 2.457353 6.731570 8.659814 5.389628 5.511436 25 C 6.437511 1.321988 1.355175 11.788173 4.084857 26 C 3.735582 7.966105 9.809917 4.831766 6.814781 27 C 2.838821 6.452279 8.555153 4.833234 5.539407 28 C 4.872909 8.810341 10.734237 3.509116 7.906581 29 C 4.221544 7.463648 9.596512 3.510561 6.832795 30 C 5.068342 8.587456 10.638011 2.595271 7.915583 31 C 6.469702 9.717114 11.783368 1.159827 9.236671 32 H 3.327570 4.962347 5.977429 10.938610 2.141267 33 H 2.953645 2.718874 4.199697 9.349436 2.163696 34 H 3.978901 3.304609 3.917327 10.979164 2.197513 35 H 2.804706 5.331906 7.108612 9.339612 2.827950 36 H 4.066922 5.511186 6.830735 11.085368 2.770621 37 H 3.275105 6.411637 7.883340 10.192923 3.500308 38 H 3.765284 1.996141 4.086620 9.639109 1.934736 39 H 5.243134 3.552166 4.839605 11.457833 2.711172 40 H 7.577120 5.915375 5.373660 15.021298 4.726319 41 H 7.552830 5.227869 5.581967 13.926085 4.710898 42 H 6.366261 3.227668 2.152016 12.879556 3.923507 43 H 3.356132 7.347513 8.724764 7.732909 5.806324 44 H 7.160544 2.101074 2.149842 11.988135 4.924120 45 H 4.091030 8.424299 10.120985 5.633838 7.123543 46 H 2.468041 5.638034 7.807816 5.651741 4.735005 47 H 5.836206 9.791459 11.655643 3.490588 8.895317 48 H 4.853911 7.547461 9.735232 3.492850 7.144983 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909995 3.078106 0.000000 15 C 1.507329 2.897087 3.869497 2.494696 0.000000 16 C 3.169941 3.087173 1.393689 3.847555 4.491772 17 C 3.562867 3.641469 1.394819 3.623490 4.909772 18 C 3.672237 4.402796 5.887662 4.292489 2.217508 19 C 4.449364 4.387759 2.448824 4.869601 5.830856 20 C 4.740701 4.801021 2.438337 4.686300 6.165441 21 C 4.828545 2.528758 3.455007 6.032527 5.410094 22 C 3.915560 4.544768 6.179279 4.770776 2.436449 23 C 5.074580 5.075569 2.792875 5.197084 6.527617 24 C 4.939419 5.512002 7.017438 5.350462 3.585203 25 C 5.612328 3.474292 4.081728 6.530759 6.170849 26 C 6.159583 6.691803 8.323213 6.587683 4.722707 27 C 5.221376 5.696040 7.002979 5.436124 4.123589 28 C 7.352494 7.803657 9.419790 7.672001 5.972099 29 C 6.582602 6.965249 8.270767 6.703737 5.508380 30 C 7.535453 7.923781 9.398116 7.723664 6.301569 31 C 8.916110 9.246846 10.699518 9.037514 7.718825 32 H 1.093566 2.823431 2.632585 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180645 2.622270 34 H 2.744914 1.089057 2.864840 4.224336 3.064528 35 H 2.166401 4.186607 3.544970 1.090471 2.752861 36 H 2.171145 4.246145 2.707705 1.092585 3.447078 37 H 2.163945 4.705923 4.019980 1.092507 2.726521 38 H 3.223695 2.422516 2.716324 3.776991 3.753570 39 H 3.747125 3.882953 2.129605 3.621588 4.933986 40 H 5.163907 5.067193 3.424239 5.653240 6.474376 41 H 5.620684 5.709978 3.422457 5.386043 7.020785 42 H 4.985372 2.864713 3.750223 6.271195 5.563185 43 H 4.950676 5.415592 7.178699 5.814334 3.496194 44 H 6.468053 4.457377 4.879947 7.254386 7.021518 45 H 6.339442 6.911499 8.605127 6.862586 4.847029 46 H 4.575710 5.048169 6.140490 4.718325 3.721263 47 H 8.288936 8.730247 10.411792 8.629118 6.866643 48 H 7.048932 7.364348 8.505933 7.056898 6.141201 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627973 6.794391 0.000000 19 C 1.383786 2.782825 7.989667 0.000000 20 C 2.755757 1.390590 8.133054 2.424285 0.000000 21 C 3.503114 4.152979 6.830238 4.224665 4.786014 22 C 6.652396 7.277875 1.367467 8.007336 8.547406 23 C 2.365087 2.384347 8.633152 1.386047 1.385025 24 C 7.896804 7.766719 1.475715 9.250557 9.139625 25 C 4.675782 4.180456 7.306998 5.288296 4.842654 26 C 9.120823 9.131341 2.510308 10.486282 10.498647 27 C 8.067672 7.524254 2.483249 9.374597 8.902685 28 C 10.308940 10.119090 3.780646 11.667221 11.499401 29 C 9.385738 8.689196 3.762904 10.674526 10.056090 30 C 10.429300 9.923371 4.269876 11.754473 11.300948 31 C 11.776656 11.142496 5.705296 13.086860 12.509672 32 H 2.753432 3.844334 4.310441 3.981220 4.814162 33 H 4.137566 4.473234 3.610006 5.461310 5.725484 34 H 2.924513 4.163907 4.685083 4.205069 5.162249 35 H 4.573139 3.832821 4.106376 5.595501 4.991222 36 H 3.389125 2.998908 5.355533 4.175090 3.850428 37 H 4.567126 4.625708 4.322645 5.534434 5.580568 38 H 3.998051 2.878857 4.908493 5.047157 4.192697 39 H 3.350037 1.083006 6.583917 3.865787 2.146102 40 H 2.151686 3.865191 8.644964 1.082420 3.409506 41 H 3.838781 2.163384 8.899940 3.399324 1.083099 42 H 3.403167 4.637557 7.079775 4.051909 5.151297 43 H 7.569230 8.314967 2.211929 8.913823 9.571540 44 H 5.560423 4.719842 8.034838 6.055933 5.273245 45 H 9.259962 9.533221 2.740587 10.625860 10.873234 46 H 7.289231 6.552368 2.671270 8.554086 7.922530 47 H 11.249167 11.154620 4.655519 12.615064 12.532635 48 H 9.710402 8.759406 4.630188 10.945410 10.094094 21 22 23 24 25 21 C 0.000000 22 C 6.879755 0.000000 23 C 4.794216 8.841037 0.000000 24 C 7.831716 2.538567 9.780701 0.000000 25 C 2.090242 7.712186 5.337702 8.008309 0.000000 26 C 8.956402 3.033332 11.088181 1.400292 9.210102 27 C 7.899091 3.763334 9.717076 1.400087 7.713722 28 C 9.984935 4.413440 12.185817 2.421514 10.026744 29 C 9.045065 4.946589 10.946901 2.421522 8.666578 30 C 10.026050 5.209401 12.123471 2.794358 9.781402 31 C 11.257039 6.620915 13.394924 4.229802 10.860560 32 H 4.832031 4.222210 4.842544 5.693605 5.970138 33 H 3.240709 3.837336 6.111861 4.603696 3.883704 34 H 2.645465 4.506855 5.150954 5.941807 4.135718 35 H 6.340933 4.877890 5.741573 4.913144 6.511701 36 H 6.021066 5.792347 4.342316 6.410440 6.494735 37 H 6.910475 4.659000 5.957925 5.393326 7.551691 38 H 3.707461 5.653472 5.091720 5.580982 3.188957 39 H 4.605800 7.257928 3.369882 7.385666 4.197487 40 H 4.711220 8.512592 2.161110 9.970315 6.014916 41 H 5.593889 9.417498 2.143793 9.809647 5.321452 42 H 1.080347 6.925120 4.875281 8.200803 3.149627 43 H 7.618138 1.079845 9.810934 2.943213 8.516124 44 H 3.134324 8.550976 5.900645 8.600375 1.080344 45 H 9.173279 2.746525 11.342645 2.161852 9.651756 46 H 7.210050 4.023723 8.801597 2.145956 6.906163 47 H 10.885214 5.077516 13.182007 3.404453 10.989078 48 H 9.312391 5.884857 11.087661 3.404658 8.695662 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805040 6.145936 8.074114 7.524364 8.389759 33 H 5.744790 4.810703 6.817108 6.048010 6.948043 34 H 7.008080 6.345515 8.214066 7.654716 8.499852 35 H 6.207990 4.753278 7.158055 5.933576 7.041441 36 H 7.668566 6.415701 8.736011 7.653732 8.731080 37 H 6.494364 5.650615 7.607781 6.897236 7.785075 38 H 6.940086 5.166829 7.779494 6.241385 7.477348 39 H 8.778618 6.965420 9.658676 8.037763 9.330817 40 H 11.148119 10.201858 12.377771 11.529006 12.553623 41 H 11.191350 9.445570 12.119478 10.520466 11.815838 42 H 9.257291 8.434519 10.368340 9.638419 10.542388 43 H 2.931369 4.299544 4.260166 5.300607 5.284870 44 H 9.805641 8.155447 10.514876 8.988973 10.142712 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261795 3.316118 0.000000 34 H 9.863809 2.595872 1.778730 0.000000 35 H 8.290711 3.058536 4.274451 4.726641 0.000000 36 H 10.018347 2.494291 4.741467 4.533664 1.776111 37 H 9.103960 2.475915 4.896144 4.856741 1.774527 38 H 8.643479 4.034869 2.566630 3.477954 3.475488 39 H 10.481054 4.297694 4.508460 4.620039 3.511439 40 H 13.912682 4.513629 6.141318 4.679872 6.473314 41 H 12.961087 5.788893 6.573283 6.162813 5.544991 42 H 11.821816 4.754443 3.634881 2.541876 6.739213 43 H 6.625169 5.158062 4.668455 5.281235 5.936029 44 H 11.126465 6.907393 4.773581 5.187334 7.119388 45 H 4.584071 6.830930 6.002500 7.062472 6.641815 46 H 4.598856 5.583479 4.264757 5.810347 3.948729 47 H 2.674809 8.949355 7.732930 9.072883 8.159102 48 H 2.675666 8.055531 6.498048 8.157935 6.177778 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975382 4.812364 0.000000 39 H 3.135374 4.678230 2.401717 0.000000 40 H 4.986857 6.192068 6.023754 4.948128 0.000000 41 H 4.510860 6.278310 4.741092 2.495395 4.297308 42 H 6.247428 7.042206 4.523960 5.261143 4.306459 43 H 6.831423 5.626106 6.641804 8.315983 9.351602 44 H 7.182069 8.308150 3.713289 4.573583 6.813178 45 H 7.950654 6.658796 7.493785 9.290986 11.200016 46 H 5.620744 5.092399 4.207746 5.937756 9.433577 47 H 9.705349 8.495236 8.826162 10.719873 13.288450 48 H 7.922223 7.343380 6.295799 8.002671 11.857123 41 42 43 44 45 41 H 0.000000 42 H 6.049538 0.000000 43 H 10.460690 7.595510 0.000000 44 H 5.553254 4.165320 9.357856 0.000000 45 H 11.635327 9.352072 2.297334 10.328897 0.000000 46 H 8.421671 7.814545 4.764742 7.318226 4.294074 47 H 13.172879 11.222113 4.718024 11.487226 2.455937 48 H 10.455769 9.999515 6.316568 8.894801 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479676 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833379 0.0627951 0.0597287 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6011948034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5590558387 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 -0.000000 -0.000001 Rot= 1.000000 0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2445 879. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3122 594. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000374 -0.000002862 -0.000001881 2 9 0.000000264 -0.000001893 -0.000000470 3 9 -0.000000193 0.000001558 0.000000173 4 8 -0.000000162 0.000001328 0.000000444 5 7 -0.000000043 -0.000000868 0.000002416 6 7 0.000000043 -0.000000285 -0.000001300 7 7 0.000000023 0.000000392 0.000003050 8 7 0.000000354 -0.000000694 0.000004688 9 7 -0.000000215 0.000001710 -0.000000159 10 6 0.000000070 0.000000094 0.000000103 11 6 0.000000021 -0.000000312 -0.000001507 12 6 0.000000303 -0.000001168 0.000001258 13 6 -0.000000042 0.000000553 0.000000111 14 6 -0.000000149 0.000000914 -0.000002574 15 6 0.000000165 -0.000000978 -0.000001454 16 6 0.000000022 -0.000000550 0.000000081 17 6 -0.000000347 0.000001909 0.000000255 18 6 0.000000119 -0.000001253 -0.000001416 19 6 0.000000029 -0.000000185 -0.000000156 20 6 -0.000000338 0.000002288 0.000000407 21 6 0.000000134 -0.000001093 0.000003467 22 6 0.000000355 -0.000002624 -0.000001610 23 6 -0.000000173 0.000001237 0.000000081 24 6 0.000000137 -0.000000635 -0.000001087 25 6 -0.000000164 0.000000387 0.000004591 26 6 0.000000234 -0.000001366 -0.000001468 27 6 -0.000000114 0.000000778 -0.000000610 28 6 0.000000058 -0.000000785 -0.000001270 29 6 -0.000000075 0.000001377 -0.000000253 30 6 -0.000000043 0.000000621 -0.000000685 31 6 -0.000000331 0.000001134 -0.000000328 32 1 0.000000119 -0.000001163 -0.000001827 33 1 0.000000207 -0.000001181 0.000001350 34 1 0.000000253 -0.000002156 0.000000845 35 1 -0.000000271 0.000001788 -0.000002219 36 1 -0.000000237 0.000001420 -0.000002546 37 1 -0.000000126 0.000000594 -0.000003634 38 1 -0.000000231 0.000001523 0.000001537 39 1 -0.000000373 0.000002720 0.000000534 40 1 0.000000156 -0.000001031 -0.000000318 41 1 -0.000000473 0.000003384 0.000000614 42 1 0.000000390 -0.000002362 0.000002898 43 1 0.000000490 -0.000003519 -0.000001809 44 1 -0.000000127 0.000001279 0.000005274 45 1 0.000000324 -0.000002427 -0.000001983 46 1 -0.000000234 0.000001359 -0.000000296 47 1 0.000000181 -0.000001380 -0.000001497 48 1 -0.000000359 0.000002419 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005274 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000072 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= -1.59D-11 DEPred=-1.83D-11 R= 8.68D-01 Trust test= 8.68D-01 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00300 0.00353 0.00471 0.00541 0.00675 Eigenvalues --- 0.00973 0.01236 0.01414 0.01531 0.01782 Eigenvalues --- 0.01849 0.01941 0.02080 0.02099 0.02144 Eigenvalues --- 0.02161 0.02163 0.02194 0.02205 0.02212 Eigenvalues --- 0.02218 0.02223 0.02232 0.02249 0.02267 Eigenvalues --- 0.02277 0.02286 0.02322 0.02482 0.02517 Eigenvalues --- 0.02748 0.02889 0.03443 0.03936 0.04964 Eigenvalues --- 0.05361 0.05429 0.05619 0.05687 0.05770 Eigenvalues --- 0.05968 0.06292 0.06379 0.06553 0.08256 Eigenvalues --- 0.08631 0.08685 0.09363 0.12424 0.14421 Eigenvalues --- 0.14796 0.15390 0.15626 0.15872 0.15996 Eigenvalues --- 0.15999 0.16002 0.16005 0.16011 0.16028 Eigenvalues --- 0.16059 0.16112 0.16228 0.16370 0.17064 Eigenvalues --- 0.18132 0.19999 0.21988 0.22091 0.22772 Eigenvalues --- 0.23043 0.23292 0.23818 0.24098 0.24361 Eigenvalues --- 0.24594 0.24762 0.25000 0.25086 0.25237 Eigenvalues --- 0.25739 0.25977 0.26647 0.27822 0.28919 Eigenvalues --- 0.29534 0.29729 0.31598 0.32392 0.32700 Eigenvalues --- 0.33224 0.34078 0.34514 0.34542 0.34630 Eigenvalues --- 0.34672 0.34853 0.35075 0.35456 0.35487 Eigenvalues --- 0.35502 0.35573 0.35646 0.35674 0.35725 Eigenvalues --- 0.35942 0.36005 0.36073 0.36393 0.37337 Eigenvalues --- 0.40147 0.42176 0.42542 0.42815 0.43570 Eigenvalues --- 0.43813 0.44495 0.44894 0.46051 0.46482 Eigenvalues --- 0.46741 0.47272 0.47557 0.47881 0.48031 Eigenvalues --- 0.48359 0.49298 0.50600 0.51003 0.52257 Eigenvalues --- 0.52995 0.53613 0.55235 0.56524 0.61272 Eigenvalues --- 0.64582 0.67003 1.27965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.12544579D-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= 2.99938867D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 -0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 -0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 -0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 -0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87570 -0.00000 0.00000 -0.00000 -0.00000 1.87569 A3 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 -0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 -0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 -0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A15 1.94445 0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 -0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85630 0.00000 0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 -0.00000 0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 0.00000 -0.00000 -0.00000 1.87472 A21 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A23 1.87827 -0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 0.00000 0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 0.00000 0.00000 0.00000 0.00000 2.03128 A30 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 -0.00000 0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 -0.00000 0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18366 0.00000 0.00000 0.00000 0.00000 2.18366 A39 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A40 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 A41 2.15879 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13251 -0.00000 0.00000 0.00000 0.00000 2.13251 A43 2.05890 -0.00000 0.00000 -0.00000 -0.00000 2.05890 A44 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A45 2.00355 0.00000 0.00000 -0.00000 -0.00000 2.00355 A46 2.07296 0.00000 0.00000 -0.00000 -0.00000 2.07296 A47 2.20659 -0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 A49 2.11199 -0.00000 0.00000 -0.00000 -0.00000 2.11199 A50 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A51 2.06676 0.00000 0.00000 -0.00000 -0.00000 2.06676 A52 2.12037 -0.00000 0.00000 0.00000 0.00000 2.12037 A53 2.09606 0.00000 0.00000 0.00000 0.00000 2.09606 A54 1.92810 0.00000 0.00000 -0.00000 -0.00000 1.92810 A55 2.14125 -0.00000 0.00000 0.00000 0.00000 2.14125 A56 2.21382 0.00000 0.00000 0.00000 0.00000 2.21382 A57 1.92114 0.00000 0.00000 0.00000 0.00000 1.92114 A58 2.11133 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09460 A78 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A79 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10004 A80 2.09408 0.00000 0.00000 -0.00000 -0.00000 2.09408 A81 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A82 2.09249 -0.00000 0.00000 0.00000 0.00000 2.09249 A83 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D3 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D4 3.12241 -0.00000 0.00000 0.00000 0.00000 3.12241 D5 -2.83877 0.00000 0.00000 -0.00001 -0.00001 -2.83878 D6 -0.75325 -0.00000 0.00000 -0.00001 -0.00001 -0.75326 D7 1.36096 -0.00000 0.00000 -0.00001 -0.00001 1.36095 D8 3.03681 0.00000 0.00000 0.00002 0.00002 3.03683 D9 0.01048 0.00000 0.00000 -0.00000 -0.00000 0.01047 D10 -1.02961 0.00000 0.00000 0.00002 0.00002 -1.02959 D11 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0.00000 0.00000 0.00000 0.00000 0.00963 D104 -3.11839 -0.00000 0.00000 -0.00000 -0.00000 -3.11839 D105 3.13232 -0.00000 0.00000 -0.00000 -0.00000 3.13232 D106 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D107 -0.00762 -0.00000 0.00000 0.00000 0.00000 -0.00762 D108 3.13607 -0.00000 0.00000 0.00000 0.00000 3.13607 D109 -0.00514 -0.00000 0.00000 0.00000 0.00000 -0.00514 D110 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D111 3.12308 0.00000 0.00000 0.00000 0.00000 3.12309 D112 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D113 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D114 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D117 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 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 0.000030 0.000004 NO Predicted change in Energy=-3.692029D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708886 2.595364 2 9 0 -3.549897 -0.981849 1.771368 3 9 0 -6.992978 -0.952896 -1.393266 4 8 0 -0.814896 0.231195 -1.270372 5 7 0 -2.111724 2.017694 0.699429 6 7 0 1.553705 -1.055946 0.250852 7 7 0 -1.843998 2.724643 -0.423029 8 7 0 -3.651463 3.571100 0.626989 9 7 0 8.626129 1.001731 -1.667479 10 6 0 -1.512631 -0.224615 -0.138029 11 6 0 -0.879757 -1.584676 0.284824 12 6 0 -1.359973 0.815571 0.999485 13 6 0 -2.998399 -0.432617 -0.467549 14 6 0 -0.817425 -2.562693 -0.892874 15 6 0 0.487348 -1.413740 0.896256 16 6 0 -3.943222 -0.796304 0.490267 17 6 0 -3.470654 -0.255257 -1.767948 18 6 0 2.655984 -0.987367 1.076716 19 6 0 -5.286858 -0.977071 0.213087 20 6 0 -4.810289 -0.426564 -2.099267 21 6 0 -3.195483 2.528524 1.301665 22 6 0 2.413458 -1.305277 2.384416 23 6 0 -5.696582 -0.784503 -1.096940 24 6 0 3.950456 -0.574593 0.500786 25 6 0 -2.794222 3.643728 -0.420084 26 6 0 5.148904 -0.723974 1.209465 27 6 0 3.985165 -0.018176 -0.783519 28 6 0 6.353260 -0.318266 0.657508 29 6 0 5.184383 0.389007 -1.346555 30 6 0 6.374171 0.241660 -0.625169 31 6 0 7.619620 0.661822 -1.202076 32 1 0 -1.533294 -2.001974 1.055953 33 1 0 -0.304788 1.077921 1.097323 34 1 0 -1.724101 0.427695 1.949753 35 1 0 -0.155897 -2.177030 -1.669258 36 1 0 -1.812403 -2.713209 -1.318439 37 1 0 -0.436372 -3.529175 -0.554814 38 1 0 -1.006737 1.179329 -1.369375 39 1 0 -2.756417 0.018030 -2.534812 40 1 0 -5.984388 -1.255935 0.992394 41 1 0 -5.164704 -0.286484 -3.113107 42 1 0 -3.603692 2.118387 2.213971 43 1 0 3.097933 -1.312040 3.219588 44 1 0 -2.863462 4.390509 -1.197687 45 1 0 5.150329 -1.171952 2.196980 46 1 0 3.058051 0.092322 -1.333325 47 1 0 7.277073 -0.438576 1.211716 48 1 0 5.203452 0.821589 -2.340406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446701 0.000000 3 F 8.750546 4.676596 0.000000 4 O 4.602674 4.266601 6.291730 0.000000 5 N 5.071722 3.494947 6.085262 2.958625 0.000000 6 N 2.560235 5.325807 8.703995 3.095339 4.804567 7 N 5.961700 4.632877 6.401378 2.827423 1.353280 8 N 7.155691 4.695664 5.976093 4.775045 2.188404 9 N 9.349482 12.806868 15.743324 9.480737 11.042461 10 C 3.851529 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114942 6.370762 2.391700 3.829714 12 C 3.661866 2.936373 6.370516 2.406419 1.449229 13 C 5.012731 2.370349 4.133316 2.419268 2.855180 14 C 3.921930 4.130818 6.401508 2.819277 5.019023 15 C 1.745798 4.153516 7.836425 3.015945 4.309136 16 C 5.232021 1.352905 3.587928 3.733902 3.364033 17 C 6.248242 3.613997 3.610243 2.745409 3.619523 18 C 2.534929 6.244640 9.960143 4.363567 5.648343 19 C 6.539250 2.333515 2.343459 4.864052 4.391653 20 C 7.395918 4.108375 2.353634 4.133144 4.592314 21 C 5.938545 3.559347 5.814112 4.190500 1.340958 22 C 1.716104 6.003502 10.142785 5.112777 5.861620 23 C 7.494040 3.588090 1.340451 4.989246 4.891877 24 C 3.982462 7.618106 11.112574 5.147317 6.596169 25 C 7.097039 5.173922 6.301237 4.035604 2.088803 26 C 4.707764 8.720744 12.419819 6.529077 7.777763 27 C 4.968323 8.014566 11.034723 4.831127 6.596663 28 C 6.081624 9.987670 13.517784 7.443191 8.781482 29 C 6.286884 9.374878 12.251163 6.001838 7.750604 30 C 6.760762 10.282388 13.442381 7.217969 8.770364 31 C 8.192100 11.674808 14.702785 8.445778 10.007656 32 H 2.776647 2.370477 6.075145 3.303774 4.076693 33 H 3.337936 3.902272 7.420184 2.565762 2.075214 34 H 3.338713 2.313475 6.390843 3.351786 2.059529 35 H 4.386683 4.978514 6.951284 2.528425 5.199197 36 H 4.789367 3.945048 5.471989 3.109155 5.151973 37 H 3.829583 4.646938 7.094314 3.846515 5.928548 38 H 5.213287 4.582862 6.354686 0.972400 2.490744 39 H 6.454323 4.491387 4.493804 2.326747 3.856761 40 H 6.945963 2.570733 2.607769 5.835693 5.079370 41 H 8.348579 5.191265 2.597027 4.752314 5.400496 42 H 5.815974 3.132133 5.825135 4.845567 2.128366 43 H 2.453221 6.811756 11.101076 6.152361 6.676740 44 H 8.044330 6.176464 6.755969 4.637003 3.129602 45 H 4.442049 8.712705 12.664824 7.040970 8.071798 46 H 4.895417 7.379562 10.105407 3.875947 5.879262 47 H 6.783432 10.855029 14.514986 8.490543 9.718293 48 H 7.107694 9.837693 12.361180 6.141177 8.011434 6 7 8 9 10 6 N 0.000000 7 N 5.127510 0.000000 8 N 6.974583 2.255207 0.000000 9 N 7.611387 10.683662 12.751687 0.000000 10 C 3.200743 2.981468 4.423495 10.326548 0.000000 11 C 2.490471 4.472253 5.863571 10.043050 1.558557 12 C 3.542958 2.429482 3.603141 10.337775 1.548945 13 C 4.650408 3.361981 4.201697 11.773990 1.536020 14 C 3.033257 5.406526 6.925689 10.123529 2.553373 15 C 1.296797 4.929695 6.484666 8.868315 2.546307 16 C 5.508261 4.199752 4.379273 12.879339 2.574754 17 C 5.473650 3.651660 4.517679 12.162330 2.547829 18 C 1.379048 6.023129 7.795240 6.865112 4.408485 19 C 6.841122 5.095156 4.850948 14.178272 3.864487 20 C 6.813194 4.640987 4.975607 13.519017 3.842108 21 C 6.042137 2.199897 1.322902 12.284031 3.533339 22 C 2.313750 6.499841 7.978150 7.767717 4.790066 23 C 7.379491 5.254585 5.111333 14.444937 4.328791 24 C 2.457353 6.731574 8.659785 5.389628 5.511432 25 C 6.437512 1.321988 1.355175 11.788153 4.084863 26 C 3.735585 7.966095 9.809862 4.831766 6.814774 27 C 2.838817 6.452298 8.555146 4.833234 5.539407 28 C 4.872912 8.810329 10.734179 3.509116 7.906572 29 C 4.221542 7.463661 9.596498 3.510561 6.832793 30 C 5.068342 8.587454 10.637970 2.595271 7.915577 31 C 6.469702 9.717109 11.783323 1.159827 9.236664 32 H 3.327570 4.962341 5.977441 10.938611 2.141267 33 H 2.953625 2.718884 4.199689 9.349397 2.163696 34 H 3.978878 3.304609 3.917324 10.979123 2.197513 35 H 2.804709 5.331901 7.108637 9.339621 2.827952 36 H 4.066925 5.511169 6.830766 11.085376 2.770619 37 H 3.275113 6.411631 7.883360 10.192942 3.500308 38 H 3.765296 1.996139 4.086639 9.639114 1.934735 39 H 5.243139 3.552167 4.839669 11.457848 2.711172 40 H 7.577119 5.915340 5.373670 15.021291 4.726319 41 H 7.552835 5.227857 5.582040 13.926105 4.710898 42 H 6.366237 3.227668 2.152016 12.879484 3.923531 43 H 3.356132 7.347527 8.724734 7.732911 5.806323 44 H 7.160552 2.101074 2.149841 11.988128 4.924123 45 H 4.091036 8.424281 10.120917 5.633837 7.123535 46 H 2.468034 5.638070 7.807836 5.651741 4.735009 47 H 5.836210 9.791439 11.655570 3.490587 8.895307 48 H 4.853907 7.547483 9.735233 3.492850 7.144982 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526252 2.528755 0.000000 14 C 1.532115 3.909993 3.078112 0.000000 15 C 1.507330 2.897080 3.869496 2.494696 0.000000 16 C 3.169946 3.087170 1.393689 3.847573 4.491770 17 C 3.562861 3.641474 1.394819 3.623485 4.909770 18 C 3.672238 4.402778 5.887660 4.292493 2.217508 19 C 4.449367 4.387757 2.448824 4.869618 5.830853 20 C 4.740696 4.801026 2.438337 4.686299 6.165439 21 C 4.828558 2.528758 3.455042 6.032550 5.410087 22 C 3.915560 4.544756 6.179275 4.770778 2.436449 23 C 5.074579 5.075570 2.792874 5.197093 6.527615 24 C 4.939419 5.511979 7.017437 5.350468 3.585203 25 C 5.612333 3.474294 4.081731 6.530767 6.170853 26 C 6.159587 6.691769 8.323209 6.587700 4.722709 27 C 5.221373 5.696028 7.002982 5.436119 4.123587 28 C 7.352497 7.803621 9.419785 7.672017 5.972101 29 C 6.582599 6.965232 8.270770 6.703734 5.508379 30 C 7.535454 7.923753 9.398115 7.723672 6.301570 31 C 8.916111 9.246816 10.699517 9.037523 7.718825 32 H 1.093567 2.823435 2.632579 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180640 2.622266 34 H 2.744912 1.089057 2.864842 4.224335 3.064513 35 H 2.166401 4.186603 3.544982 1.090471 2.752860 36 H 2.171145 4.246146 2.707711 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726523 38 H 3.223697 2.422519 2.716317 3.776986 3.753582 39 H 3.747115 3.882961 2.129605 3.621572 4.933985 40 H 5.163912 5.067189 3.424239 5.653261 6.474373 41 H 5.620677 5.709984 3.422457 5.386038 7.020782 42 H 4.985389 2.864713 3.750273 6.271226 5.563173 43 H 4.950675 5.415580 7.178693 5.814336 3.496194 44 H 6.468057 4.457379 4.879944 7.254391 7.021526 45 H 6.339449 6.911460 8.605121 6.862612 4.847034 46 H 4.575703 5.048171 6.140498 4.718306 3.721259 47 H 8.288941 8.730206 10.411786 8.629140 6.866646 48 H 7.048927 7.364337 8.505938 7.056888 6.141199 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627966 6.794394 0.000000 19 C 1.383786 2.782825 7.989661 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503136 4.153033 6.830209 4.224695 4.786072 22 C 6.652385 7.277874 1.367467 8.007324 8.547402 23 C 2.365087 2.384347 8.633150 1.386048 1.385025 24 C 7.896798 7.766724 1.475716 9.250553 9.139631 25 C 4.675769 4.180476 7.306996 5.288282 4.842671 26 C 9.120813 9.131345 2.510309 10.486274 10.498652 27 C 8.067671 7.524263 2.483249 9.374599 8.902695 28 C 10.308929 10.119095 3.780646 11.667213 11.499407 29 C 9.385736 8.689206 3.762904 10.674527 10.056103 30 C 10.429294 9.923379 4.269876 11.754470 11.300958 31 C 11.776649 11.142505 5.705296 13.086857 12.509684 32 H 2.753433 3.844320 4.310441 3.981217 4.814148 33 H 4.137564 4.473237 3.609987 5.461308 5.725488 34 H 2.924512 4.163913 4.685054 4.205070 5.162255 35 H 4.573158 3.832827 4.106379 5.595523 4.991233 36 H 3.389149 2.998897 5.355537 4.175115 3.850423 37 H 4.567140 4.625700 4.322654 5.534448 5.580563 38 H 3.998041 2.878851 4.908509 5.047146 4.192689 39 H 3.350037 1.083006 6.583923 3.865787 2.146103 40 H 2.151686 3.865191 8.644956 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403213 4.637625 7.079731 4.051968 5.151376 43 H 7.569217 8.314965 2.211930 8.913808 9.571534 44 H 5.560404 4.719854 8.034845 6.055910 5.273251 45 H 9.259949 9.533223 2.740588 10.625850 10.873236 46 H 7.289236 6.552381 2.671270 8.554092 7.922543 47 H 11.249154 11.154624 4.655520 12.615054 12.532641 48 H 9.710403 8.759419 4.630188 10.945415 10.094110 21 22 23 24 25 21 C 0.000000 22 C 6.879724 0.000000 23 C 4.794262 8.841029 0.000000 24 C 7.831679 2.538568 9.780702 0.000000 25 C 2.090241 7.712185 5.337702 8.008303 0.000000 26 C 8.956341 3.033330 11.088180 1.400292 9.210075 27 C 7.899074 3.763337 9.717083 1.400087 7.713735 28 C 9.984871 4.413439 12.185818 2.421514 10.026716 29 C 9.045040 4.946592 10.946909 2.421522 8.666585 30 C 10.026002 5.209402 12.123476 2.794359 9.781388 31 C 11.256987 6.620916 13.394930 4.229802 10.860542 32 H 4.832045 4.222209 4.842535 5.693605 5.970140 33 H 3.240698 3.837330 6.111862 4.603668 3.883705 34 H 2.645462 4.506830 5.150958 5.941775 4.135717 35 H 6.340954 4.877891 5.741591 4.913149 6.511713 36 H 6.021098 5.792349 4.342328 6.410444 6.494740 37 H 6.910494 4.659005 5.957930 5.393339 7.551697 38 H 3.707478 5.653490 5.091709 5.580995 3.188968 39 H 4.605857 7.257931 3.369882 7.385676 4.197522 40 H 4.711239 8.512577 2.161110 9.970308 6.014894 41 H 5.593953 9.417496 2.143793 9.809657 5.321477 42 H 1.080347 6.925071 4.875356 8.200750 3.149627 43 H 7.618100 1.079845 9.810923 2.943214 8.516122 44 H 3.134324 8.550983 5.900633 8.600379 1.080344 45 H 9.173205 2.746521 11.342641 2.161853 9.651719 46 H 7.210058 4.023728 8.801607 2.145956 6.906199 47 H 10.885137 5.077514 13.182006 3.404453 10.989038 48 H 9.312380 5.884860 11.087672 3.404658 8.695682 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805044 6.145933 8.074117 7.524361 8.389760 33 H 5.744750 4.810685 6.817065 6.047986 6.948008 34 H 7.008036 6.345494 8.214020 7.654691 8.499815 35 H 6.208006 4.753270 7.158070 5.933572 7.041447 36 H 7.668582 6.415694 8.736027 7.653727 8.731086 37 H 6.494393 5.650611 7.607809 6.897238 7.785092 38 H 6.940093 5.166849 7.779499 6.241402 7.477357 39 H 8.778626 6.965433 9.658686 8.037778 9.330830 40 H 11.148107 10.201857 12.377760 11.529005 12.553617 41 H 11.191359 9.445584 12.119490 10.520484 11.815854 42 H 9.257212 8.434488 10.368257 9.638379 10.542323 43 H 2.931365 4.299550 4.260164 5.300613 5.284873 44 H 9.805627 8.155472 10.514860 8.988992 10.142711 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261756 3.316126 0.000000 34 H 9.863770 2.595877 1.778730 0.000000 35 H 8.290718 3.058536 4.274441 4.726637 0.000000 36 H 10.018354 2.494292 4.741464 4.533669 1.776111 37 H 9.103978 2.475914 4.896142 4.856739 1.774528 38 H 8.643485 4.034869 2.566636 3.477956 3.475486 39 H 10.481068 4.297678 4.508466 4.620046 3.511435 40 H 13.912675 4.513629 6.141315 4.679871 6.473338 41 H 12.961105 5.788878 6.573287 6.162820 5.544998 42 H 11.821746 4.754464 3.634864 2.541872 6.739240 43 H 6.625171 5.158061 4.668451 5.281209 5.936029 44 H 11.126461 6.907393 4.773586 5.187332 7.119399 45 H 4.584070 6.830937 6.002456 7.062421 6.641839 46 H 4.598855 5.583473 4.264756 5.810340 3.948705 47 H 2.674809 8.949360 7.732882 9.072831 8.159123 48 H 2.675666 8.055527 6.498030 8.157917 6.177765 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975367 4.812362 0.000000 39 H 3.135346 4.678212 2.401715 0.000000 40 H 4.986888 6.192088 6.023742 4.948128 0.000000 41 H 4.510848 6.278298 4.741085 2.495395 4.297308 42 H 6.247476 7.042232 4.523978 5.261209 4.306508 43 H 6.831425 5.626110 6.641824 8.315986 9.351583 44 H 7.182068 8.308154 3.713298 4.573612 6.813146 45 H 7.950678 6.658837 7.493789 9.290993 11.200001 46 H 5.620724 5.092377 4.207777 5.937771 9.433582 47 H 9.705370 8.495273 8.826163 10.719883 13.288436 48 H 7.922211 7.343371 6.295818 8.002688 11.857126 41 42 43 44 45 41 H 0.000000 42 H 6.049622 0.000000 43 H 10.460687 7.595451 0.000000 44 H 5.553270 4.165320 9.357864 0.000000 45 H 11.635333 9.351979 2.297321 10.328871 0.000000 46 H 8.421687 7.814542 4.764750 7.318273 4.294074 47 H 13.172890 11.222015 4.718019 11.487198 2.455936 48 H 10.455790 9.999491 6.316575 8.894835 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833374 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6010781248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5589392269 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 3179 638. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2598 192. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000403 -0.000002783 -0.000001853 2 9 0.000000276 -0.000001917 -0.000000383 3 9 -0.000000240 0.000001557 0.000000165 4 8 -0.000000202 0.000001332 0.000000473 5 7 0.000000325 -0.000000807 0.000002729 6 7 0.000000026 -0.000000337 -0.000001267 7 7 -0.000000220 0.000000465 0.000003441 8 7 0.000000016 -0.000000582 0.000004317 9 7 -0.000000221 0.000001689 -0.000000189 10 6 -0.000000048 0.000000185 0.000000117 11 6 0.000000061 -0.000000345 -0.000001456 12 6 0.000000124 -0.000001029 0.000001187 13 6 -0.000000080 0.000000455 0.000000079 14 6 -0.000000156 0.000000986 -0.000002508 15 6 0.000000068 -0.000001049 -0.000001538 16 6 0.000000063 -0.000000505 -0.000000265 17 6 -0.000000241 0.000001916 0.000000402 18 6 0.000000186 -0.000001153 -0.000001329 19 6 0.000000012 -0.000000207 -0.000000147 20 6 -0.000000323 0.000002287 0.000000399 21 6 0.000000334 -0.000001506 0.000003290 22 6 0.000000385 -0.000002644 -0.000001766 23 6 -0.000000163 0.000001191 0.000000204 24 6 0.000000020 -0.000000595 -0.000001191 25 6 0.000000079 0.000000553 0.000004444 26 6 0.000000170 -0.000001371 -0.000001490 27 6 -0.000000099 0.000000759 -0.000000516 28 6 0.000000159 -0.000000766 -0.000001283 29 6 -0.000000246 0.000001359 -0.000000286 30 6 -0.000000071 0.000000570 -0.000000609 31 6 -0.000000219 0.000001181 -0.000000336 32 1 0.000000165 -0.000001152 -0.000001824 33 1 0.000000171 -0.000001225 0.000001303 34 1 0.000000342 -0.000002069 0.000000787 35 1 -0.000000281 0.000001766 -0.000002236 36 1 -0.000000230 0.000001413 -0.000002557 37 1 -0.000000117 0.000000564 -0.000003645 38 1 -0.000000191 0.000001416 0.000001516 39 1 -0.000000382 0.000002770 0.000000577 40 1 0.000000144 -0.000001043 -0.000000329 41 1 -0.000000493 0.000003396 0.000000581 42 1 0.000000360 -0.000002418 0.000003022 43 1 0.000000498 -0.000003545 -0.000001794 44 1 -0.000000145 0.000001290 0.000005302 45 1 0.000000339 -0.000002481 -0.000001941 46 1 -0.000000176 0.000001399 -0.000000260 47 1 0.000000173 -0.000001434 -0.000001519 48 1 -0.000000355 0.000002461 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005302 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000033 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -5.68D-11 DEPred=-3.69D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00300 0.00353 0.00471 0.00541 0.00675 Eigenvalues --- 0.00973 0.01236 0.01414 0.01531 0.01782 Eigenvalues --- 0.01849 0.01941 0.02080 0.02099 0.02144 Eigenvalues --- 0.02161 0.02163 0.02194 0.02205 0.02212 Eigenvalues --- 0.02218 0.02223 0.02232 0.02249 0.02267 Eigenvalues --- 0.02277 0.02286 0.02322 0.02482 0.02517 Eigenvalues --- 0.02748 0.02889 0.03443 0.03936 0.04964 Eigenvalues --- 0.05361 0.05429 0.05619 0.05687 0.05770 Eigenvalues --- 0.05968 0.06292 0.06379 0.06553 0.08256 Eigenvalues --- 0.08631 0.08685 0.09363 0.12424 0.14421 Eigenvalues --- 0.14796 0.15390 0.15626 0.15872 0.15996 Eigenvalues --- 0.15999 0.16002 0.16005 0.16011 0.16028 Eigenvalues --- 0.16059 0.16112 0.16228 0.16370 0.17064 Eigenvalues --- 0.18132 0.19999 0.21988 0.22091 0.22772 Eigenvalues --- 0.23043 0.23292 0.23818 0.24098 0.24361 Eigenvalues --- 0.24594 0.24762 0.25000 0.25086 0.25237 Eigenvalues --- 0.25739 0.25977 0.26647 0.27822 0.28919 Eigenvalues --- 0.29534 0.29729 0.31598 0.32392 0.32700 Eigenvalues --- 0.33224 0.34078 0.34514 0.34542 0.34630 Eigenvalues --- 0.34672 0.34853 0.35075 0.35456 0.35487 Eigenvalues --- 0.35502 0.35573 0.35646 0.35674 0.35725 Eigenvalues --- 0.35942 0.36005 0.36073 0.36393 0.37337 Eigenvalues --- 0.40147 0.42176 0.42542 0.42815 0.43570 Eigenvalues --- 0.43813 0.44495 0.44894 0.46051 0.46482 Eigenvalues --- 0.46741 0.47272 0.47557 0.47881 0.48031 Eigenvalues --- 0.48359 0.49298 0.50600 0.51003 0.52257 Eigenvalues --- 0.52995 0.53613 0.55235 0.56524 0.61272 Eigenvalues --- 0.64582 0.67003 1.27965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.65691503D-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= 2.99938860D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 -0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.006928D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758887 -1.708875 2.595370 2 9 0 -3.549897 -0.981867 1.771365 3 9 0 -6.992976 -0.952897 -1.393270 4 8 0 -0.814894 0.231196 -1.270365 5 7 0 -2.111728 2.017696 0.699430 6 7 0 1.553706 -1.055944 0.250855 7 7 0 -1.843992 2.724647 -0.423025 8 7 0 -3.651476 3.571093 0.626970 9 7 0 8.626131 1.001719 -1.667488 10 6 0 -1.512631 -0.224614 -0.138024 11 6 0 -0.879755 -1.584674 0.284831 12 6 0 -1.359978 0.815573 0.999490 13 6 0 -2.998398 -0.432618 -0.467547 14 6 0 -0.817423 -2.562692 -0.892866 15 6 0 0.487349 -1.413735 0.896261 16 6 0 -3.943221 -0.796314 0.490265 17 6 0 -3.470653 -0.255248 -1.767945 18 6 0 2.655985 -0.987362 1.076718 19 6 0 -5.286856 -0.977082 0.213084 20 6 0 -4.810288 -0.426554 -2.099266 21 6 0 -3.195498 2.528519 1.301652 22 6 0 2.413460 -1.305268 2.384419 23 6 0 -5.696580 -0.784504 -1.096942 24 6 0 3.950458 -0.574592 0.500785 25 6 0 -2.794221 3.643726 -0.420091 26 6 0 5.148907 -0.723984 1.209459 27 6 0 3.985164 -0.018166 -0.783516 28 6 0 6.353264 -0.318280 0.657500 29 6 0 5.184382 0.389015 -1.346553 30 6 0 6.374173 0.241656 -0.625174 31 6 0 7.619622 0.661813 -1.202082 32 1 0 -1.533292 -2.001972 1.055960 33 1 0 -0.304794 1.077924 1.097333 34 1 0 -1.724110 0.427697 1.949757 35 1 0 -0.155897 -2.177029 -1.669252 36 1 0 -1.812401 -2.713209 -1.318431 37 1 0 -0.436369 -3.529173 -0.554806 38 1 0 -1.006732 1.179331 -1.369368 39 1 0 -2.756416 0.018048 -2.534806 40 1 0 -5.984386 -1.255954 0.992387 41 1 0 -5.164702 -0.286466 -3.113105 42 1 0 -3.603716 2.118379 2.213953 43 1 0 3.097937 -1.312028 3.219591 44 1 0 -2.863456 4.390507 -1.197694 45 1 0 5.150334 -1.171970 2.196970 46 1 0 3.058049 0.092342 -1.333317 47 1 0 7.277078 -0.438600 1.211703 48 1 0 5.203450 0.821605 -2.340401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446700 0.000000 3 F 8.750550 4.676596 0.000000 4 O 4.602670 4.266602 6.291731 0.000000 5 N 5.071720 3.494961 6.085260 2.958623 0.000000 6 N 2.560235 5.325806 8.703996 3.095337 4.804570 7 N 5.961694 4.632893 6.401385 2.827423 1.353280 8 N 7.155694 4.695679 5.976075 4.775038 2.188404 9 N 9.349481 12.806873 15.743323 9.480737 11.042470 10 C 3.851528 2.893035 5.669235 1.405986 2.467428 11 C 2.835342 3.114935 6.370764 2.391699 3.829715 12 C 3.661865 2.936380 6.370514 2.406420 1.449229 13 C 5.012732 2.370349 4.133316 2.419268 2.855181 14 C 3.921931 4.130805 6.401508 2.819277 5.019022 15 C 1.745798 4.153513 7.836427 3.015942 4.309137 16 C 5.232022 1.352905 3.587928 3.733902 3.364040 17 C 6.248244 3.613997 3.610243 2.745409 3.619515 18 C 2.534929 6.244641 9.960145 4.363564 5.648346 19 C 6.539252 2.333515 2.343459 4.864052 4.391659 20 C 7.395922 4.108375 2.353634 4.133145 4.592307 21 C 5.938549 3.559359 5.814095 4.190494 1.340958 22 C 1.716104 6.003504 10.142788 5.112773 5.861622 23 C 7.494043 3.588090 1.340451 4.989247 4.891875 24 C 3.982462 7.618108 11.112574 5.147315 6.596174 25 C 7.097036 5.173938 6.301235 4.035600 2.088803 26 C 4.707763 8.720748 12.419820 6.529075 7.777774 27 C 4.968322 8.014567 11.034722 4.831125 6.596663 28 C 6.081623 9.987674 13.517785 7.443190 8.781494 29 C 6.286883 9.374880 12.251162 6.001836 7.750605 30 C 6.760762 10.282391 13.442381 7.217969 8.770371 31 C 8.192099 11.674812 14.702784 8.445777 10.007664 32 H 2.776648 2.370467 6.075149 3.303774 4.076693 33 H 3.337930 3.902275 7.420183 2.565764 2.075214 34 H 3.338717 2.313481 6.390838 3.351786 2.059529 35 H 4.386684 4.978503 6.951282 2.528426 5.199197 36 H 4.789368 3.945032 5.471988 3.109157 5.151973 37 H 3.829586 4.646923 7.094315 3.846515 5.928548 38 H 5.213280 4.582867 6.354690 0.972400 2.490742 39 H 6.454326 4.491387 4.493804 2.326747 3.856747 40 H 6.945965 2.570733 2.607769 5.835693 5.079379 41 H 8.348583 5.191265 2.597027 4.752315 5.400485 42 H 5.815982 3.132140 5.825107 4.845560 2.128366 43 H 2.453221 6.811759 11.101080 6.152357 6.676742 44 H 8.044325 6.176481 6.755972 4.636998 3.129602 45 H 4.442049 8.712709 12.664825 7.040969 8.071812 46 H 4.895417 7.379561 10.105405 3.875942 5.879255 47 H 6.783432 10.855034 14.514987 8.490542 9.718308 48 H 7.107693 9.837694 12.361178 6.141175 8.011432 6 7 8 9 10 6 N 0.000000 7 N 5.127508 0.000000 8 N 6.974586 2.255207 0.000000 9 N 7.611387 10.683663 12.751700 0.000000 10 C 3.200744 2.981470 4.423489 10.326551 0.000000 11 C 2.490471 4.472254 5.863567 10.043050 1.558557 12 C 3.542963 2.429482 3.603141 10.337785 1.548945 13 C 4.650408 3.361987 4.201687 11.773991 1.536020 14 C 3.033256 5.406528 6.925682 10.123526 2.553372 15 C 1.296797 4.929693 6.484666 8.868315 2.546306 16 C 5.508260 4.199765 4.379274 12.879341 2.574754 17 C 5.473651 3.651658 4.517654 12.162329 2.547829 18 C 1.379048 6.023125 7.795245 6.865111 4.408485 19 C 6.841121 5.095169 4.850945 14.178273 3.864487 20 C 6.813195 4.640987 4.975579 13.519015 3.842108 21 C 6.042142 2.199896 1.322903 12.284047 3.533333 22 C 2.313750 6.499835 7.978156 7.767716 4.790066 23 C 7.379491 5.254592 5.111316 14.444936 4.328791 24 C 2.457353 6.731571 8.659793 5.389628 5.511433 25 C 6.437510 1.321988 1.355175 11.788157 4.084861 26 C 3.735584 7.966097 9.809879 4.831766 6.814776 27 C 2.838819 6.452289 8.555146 4.833234 5.539407 28 C 4.872911 8.810332 10.734196 3.509116 7.906575 29 C 4.221543 7.463654 9.596500 3.510561 6.832794 30 C 5.068342 8.587453 10.637981 2.595271 7.915580 31 C 6.469702 9.717109 11.783335 1.159827 9.236667 32 H 3.327570 4.962343 5.977439 10.938611 2.141267 33 H 2.953631 2.718881 4.199692 9.349409 2.163696 34 H 3.978887 3.304609 3.917325 10.979137 2.197513 35 H 2.804707 5.331901 7.108629 9.339617 2.827952 36 H 4.066923 5.511173 6.830756 11.085373 2.770619 37 H 3.275111 6.411632 7.883354 10.192937 3.500308 38 H 3.765291 1.996139 4.086632 9.639112 1.934736 39 H 5.243141 3.552156 4.839637 11.457846 2.711172 40 H 7.577118 5.915356 5.373675 15.021293 4.726319 41 H 7.552836 5.227853 5.582004 13.926102 4.710898 42 H 6.366245 3.227668 2.152016 12.879506 3.923524 43 H 3.356132 7.347520 8.724742 7.732910 5.806322 44 H 7.160548 2.101074 2.149841 11.988127 4.924121 45 H 4.091034 8.424286 10.120939 5.633838 7.123537 46 H 2.468037 5.638055 7.807826 5.651741 4.735008 47 H 5.836209 9.791445 11.655593 3.490587 8.895310 48 H 4.853908 7.547473 9.735229 3.492850 7.144983 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078111 0.000000 15 C 1.507329 2.897083 3.869496 2.494696 0.000000 16 C 3.169942 3.087172 1.393689 3.847565 4.491769 17 C 3.562866 3.641470 1.394819 3.623492 4.909773 18 C 3.672237 4.402783 5.887661 4.292492 2.217508 19 C 4.449365 4.387758 2.448824 4.869611 5.830853 20 C 4.740701 4.801022 2.438337 4.686305 6.165441 21 C 4.828555 2.528758 3.455031 6.032543 5.410089 22 C 3.915560 4.544759 6.179276 4.770778 2.436449 23 C 5.074581 5.075569 2.792874 5.197093 6.527616 24 C 4.939419 5.511986 7.017437 5.350467 3.585203 25 C 5.612331 3.474294 4.081730 6.530764 6.170851 26 C 6.159586 6.691779 8.323211 6.587694 4.722708 27 C 5.221375 5.696031 7.002982 5.436121 4.123588 28 C 7.352496 7.803632 9.419787 7.672012 5.972100 29 C 6.582600 6.965237 8.270770 6.703735 5.508380 30 C 7.535454 7.923762 9.398116 7.723670 6.301570 31 C 8.916111 9.246825 10.699518 9.037520 7.718825 32 H 1.093566 2.823435 2.632581 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180641 2.622267 34 H 2.744914 1.089057 2.864840 4.224336 3.064519 35 H 2.166401 4.186605 3.544980 1.090471 2.752860 36 H 2.171145 4.246145 2.707709 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726523 38 H 3.223696 2.422518 2.716320 3.776986 3.753578 39 H 3.747123 3.882955 2.129605 3.621586 4.933989 40 H 5.163908 5.067191 3.424239 5.653252 6.474372 41 H 5.620683 5.709979 3.422457 5.386047 7.020786 42 H 4.985385 2.864713 3.750258 6.271218 5.563178 43 H 4.950675 5.415583 7.178694 5.814336 3.496194 44 H 6.468055 4.457378 4.879945 7.254388 7.021522 45 H 6.339446 6.911472 8.605123 6.862603 4.847032 46 H 4.575706 5.048169 6.140496 4.718313 3.721261 47 H 8.288939 8.730219 10.411788 8.629132 6.866645 48 H 7.048930 7.364340 8.505938 7.056893 6.141200 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627967 6.794394 0.000000 19 C 1.383786 2.782825 7.989662 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503134 4.153010 6.830217 4.224689 4.786047 22 C 6.652387 7.277875 1.367467 8.007327 8.547404 23 C 2.365087 2.384347 8.633151 1.386047 1.385025 24 C 7.896799 7.766724 1.475716 9.250553 9.139631 25 C 4.675779 4.180463 7.306994 5.288290 4.842658 26 C 9.120815 9.131345 2.510309 10.486276 10.498652 27 C 8.067671 7.524262 2.483249 9.374598 8.902694 28 C 10.308932 10.119096 3.780646 11.667216 11.499407 29 C 9.385736 8.689205 3.762904 10.674527 10.056101 30 C 10.429295 9.923379 4.269876 11.754472 11.300957 31 C 11.776651 11.142504 5.705296 13.086858 12.509682 32 H 2.753430 3.844327 4.310441 3.981216 4.814156 33 H 4.137566 4.473235 3.609992 5.461309 5.725485 34 H 2.924512 4.163908 4.685064 4.205068 5.162250 35 H 4.573151 3.832831 4.106377 5.595516 4.991236 36 H 3.389139 2.998906 5.355536 4.175106 3.850431 37 H 4.567132 4.625707 4.322653 5.534441 5.580570 38 H 3.998046 2.878852 4.908502 5.047151 4.192691 39 H 3.350037 1.083006 6.583924 3.865787 2.146103 40 H 2.151686 3.865191 8.644957 1.082420 3.409506 41 H 3.838781 2.163384 8.899945 3.399324 1.083099 42 H 3.403204 4.637598 7.079745 4.051953 5.151345 43 H 7.569219 8.314967 2.211930 8.913811 9.571537 44 H 5.560415 4.719843 8.034840 6.055922 5.273241 45 H 9.259951 9.533224 2.740588 10.625852 10.873237 46 H 7.289234 6.552379 2.671270 8.554090 7.922541 47 H 11.249158 11.154625 4.655520 12.615057 12.532641 48 H 9.710403 8.759417 4.630188 10.945414 10.094107 21 22 23 24 25 21 C 0.000000 22 C 6.879732 0.000000 23 C 4.794245 8.841031 0.000000 24 C 7.831690 2.538568 9.780702 0.000000 25 C 2.090241 7.712183 5.337700 8.008303 0.000000 26 C 8.956359 3.033330 11.088181 1.400292 9.210082 27 C 7.899078 3.763336 9.717082 1.400087 7.713728 28 C 9.984891 4.413439 12.185818 2.421514 10.026723 29 C 9.045046 4.946591 10.946908 2.421522 8.666579 30 C 10.026016 5.209402 12.123475 2.794359 9.781390 31 C 11.257002 6.620915 13.394929 4.229802 10.860545 32 H 4.832043 4.222210 4.842539 5.693605 5.970140 33 H 3.240701 3.837330 6.111861 4.603677 3.883705 34 H 2.645463 4.506838 5.150954 5.941786 4.135717 35 H 6.340948 4.877890 5.741588 4.913147 6.511709 36 H 6.021088 5.792349 4.342327 6.410443 6.494737 37 H 6.910488 4.659005 5.957930 5.393336 7.551695 38 H 3.707472 5.653483 5.091713 5.580990 3.188964 39 H 4.605830 7.257932 3.369882 7.385675 4.197498 40 H 4.711239 8.512580 2.161110 9.970309 6.014908 41 H 5.593924 9.417499 2.143793 9.809657 5.321458 42 H 1.080347 6.925086 4.875330 8.200766 3.149627 43 H 7.618110 1.079845 9.810926 2.943213 8.516120 44 H 3.134324 8.550979 5.900635 8.600375 1.080344 45 H 9.173229 2.746522 11.342642 2.161853 9.651730 46 H 7.210053 4.023726 8.801606 2.145956 6.906184 47 H 10.885161 5.077515 13.182007 3.404453 10.989050 48 H 9.312381 5.884859 11.087671 3.404658 8.695672 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805042 6.145935 8.074116 7.524363 8.389760 33 H 5.744763 4.810690 6.817079 6.047994 6.948019 34 H 7.008051 6.345501 8.214036 7.654700 8.499827 35 H 6.208000 4.753273 7.158064 5.933573 7.041445 36 H 7.668576 6.415696 8.736021 7.653729 8.731084 37 H 6.494384 5.650614 7.607801 6.897239 7.785087 38 H 6.940090 5.166841 7.779497 6.241396 7.477354 39 H 8.778626 6.965432 9.658686 8.037776 9.330829 40 H 11.148109 10.201857 12.377762 11.529005 12.553618 41 H 11.191359 9.445582 12.119489 10.520482 11.815852 42 H 9.257237 8.434497 10.368283 9.638391 10.542343 43 H 2.931366 4.299548 4.260164 5.300610 5.284872 44 H 9.805630 8.155460 10.514863 8.988982 10.142708 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261769 3.316123 0.000000 34 H 9.863784 2.595877 1.778730 0.000000 35 H 8.290715 3.058536 4.274444 4.726639 0.000000 36 H 10.018352 2.494292 4.741464 4.533667 1.776111 37 H 9.103973 2.475914 4.896142 4.856741 1.774528 38 H 8.643483 4.034869 2.566634 3.477955 3.475486 39 H 10.481067 4.297687 4.508461 4.620041 3.511446 40 H 13.912677 4.513627 6.141317 4.679871 6.473329 41 H 12.961103 5.788886 6.573283 6.162814 5.545004 42 H 11.821767 4.754460 3.634869 2.541873 6.739233 43 H 6.625170 5.158061 4.668449 5.281217 5.936029 44 H 11.126459 6.907393 4.773585 5.187333 7.119394 45 H 4.584070 6.830934 6.002470 7.062438 6.641829 46 H 4.598855 5.583476 4.264755 5.810342 3.948714 47 H 2.674809 8.949358 7.732898 9.072849 8.159115 48 H 2.675666 8.055529 6.498035 8.157923 6.177770 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975370 4.812362 0.000000 39 H 3.135363 4.678226 2.401712 0.000000 40 H 4.986876 6.192077 6.023748 4.948128 0.000000 41 H 4.510860 6.278310 4.741086 2.495395 4.297308 42 H 6.247462 7.042226 4.523972 5.261180 4.306499 43 H 6.831425 5.626110 6.641816 8.315987 9.351587 44 H 7.182067 8.308152 3.713294 4.573590 6.813163 45 H 7.950669 6.658823 7.493787 9.290993 11.200003 46 H 5.620731 5.092387 4.207765 5.937769 9.433580 47 H 9.705363 8.495262 8.826162 10.719882 13.288439 48 H 7.922216 7.343377 6.295811 8.002685 11.857125 41 42 43 44 45 41 H 0.000000 42 H 6.049587 0.000000 43 H 10.460689 7.595468 0.000000 44 H 5.553252 4.165320 9.357858 0.000000 45 H 11.635334 9.352009 2.297325 10.328878 0.000000 46 H 8.421685 7.814541 4.764747 7.318253 4.294074 47 H 13.172889 11.222046 4.718020 11.487206 2.455937 48 H 10.455787 9.999497 6.316572 8.894819 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833377 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6011695478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5590306310 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3174 2884. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1329 231. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000397 -0.000002889 -0.000001857 2 9 0.000000272 -0.000001889 -0.000000390 3 9 -0.000000180 0.000001540 0.000000166 4 8 -0.000000216 0.000001333 0.000000501 5 7 0.000000010 -0.000000655 0.000002531 6 7 -0.000000014 -0.000000289 -0.000001288 7 7 -0.000000063 0.000000393 0.000003175 8 7 0.000000271 -0.000000677 0.000004751 9 7 -0.000000196 0.000001717 -0.000000175 10 6 0.000000036 0.000000126 0.000000029 11 6 0.000000049 -0.000000355 -0.000001475 12 6 0.000000169 -0.000001126 0.000001188 13 6 -0.000000028 0.000000554 0.000000121 14 6 -0.000000166 0.000000941 -0.000002549 15 6 0.000000168 -0.000000944 -0.000001502 16 6 0.000000068 -0.000000505 -0.000000070 17 6 -0.000000320 0.000001900 0.000000300 18 6 0.000000164 -0.000001249 -0.000001411 19 6 0.000000020 -0.000000178 -0.000000108 20 6 -0.000000303 0.000002267 0.000000389 21 6 0.000000134 -0.000001344 0.000003404 22 6 0.000000339 -0.000002623 -0.000001641 23 6 -0.000000216 0.000001251 0.000000084 24 6 0.000000107 -0.000000622 -0.000001090 25 6 0.000000034 0.000000354 0.000004410 26 6 0.000000237 -0.000001383 -0.000001467 27 6 -0.000000104 0.000000795 -0.000000607 28 6 0.000000072 -0.000000728 -0.000001332 29 6 -0.000000051 0.000001349 -0.000000246 30 6 0.000000000 0.000000627 -0.000000695 31 6 -0.000000427 0.000001097 -0.000000271 32 1 0.000000138 -0.000001151 -0.000001817 33 1 0.000000204 -0.000001197 0.000001318 34 1 0.000000290 -0.000002139 0.000000855 35 1 -0.000000281 0.000001779 -0.000002220 36 1 -0.000000231 0.000001415 -0.000002548 37 1 -0.000000122 0.000000582 -0.000003643 38 1 -0.000000222 0.000001488 0.000001536 39 1 -0.000000382 0.000002691 0.000000527 40 1 0.000000142 -0.000001013 -0.000000313 41 1 -0.000000470 0.000003359 0.000000609 42 1 0.000000422 -0.000002334 0.000002925 43 1 0.000000501 -0.000003533 -0.000001794 44 1 -0.000000144 0.000001310 0.000005266 45 1 0.000000325 -0.000002417 -0.000001966 46 1 -0.000000228 0.000001339 -0.000000305 47 1 0.000000166 -0.000001374 -0.000001483 48 1 -0.000000367 0.000002405 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005266 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000078 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= 2.55D-11 DEPred=-5.01D-12 R=-5.09D+00 Trust test=-5.09D+00 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00300 0.00353 0.00471 0.00541 0.00675 Eigenvalues --- 0.00973 0.01236 0.01414 0.01531 0.01782 Eigenvalues --- 0.01849 0.01941 0.02080 0.02099 0.02144 Eigenvalues --- 0.02161 0.02163 0.02194 0.02205 0.02212 Eigenvalues --- 0.02218 0.02223 0.02232 0.02249 0.02267 Eigenvalues --- 0.02277 0.02286 0.02322 0.02482 0.02517 Eigenvalues --- 0.02748 0.02889 0.03443 0.03936 0.04964 Eigenvalues --- 0.05361 0.05429 0.05619 0.05687 0.05770 Eigenvalues --- 0.05968 0.06292 0.06379 0.06553 0.08256 Eigenvalues --- 0.08631 0.08685 0.09363 0.12424 0.14421 Eigenvalues --- 0.14796 0.15390 0.15626 0.15872 0.15996 Eigenvalues --- 0.15999 0.16002 0.16005 0.16011 0.16028 Eigenvalues --- 0.16059 0.16112 0.16228 0.16370 0.17064 Eigenvalues --- 0.18132 0.19999 0.21988 0.22091 0.22772 Eigenvalues --- 0.23043 0.23292 0.23818 0.24098 0.24361 Eigenvalues --- 0.24594 0.24762 0.25000 0.25086 0.25237 Eigenvalues --- 0.25739 0.25977 0.26647 0.27822 0.28919 Eigenvalues --- 0.29534 0.29729 0.31598 0.32392 0.32700 Eigenvalues --- 0.33224 0.34078 0.34514 0.34542 0.34630 Eigenvalues --- 0.34672 0.34853 0.35075 0.35456 0.35487 Eigenvalues --- 0.35502 0.35573 0.35646 0.35674 0.35725 Eigenvalues --- 0.35942 0.36005 0.36073 0.36393 0.37337 Eigenvalues --- 0.40147 0.42176 0.42542 0.42815 0.43570 Eigenvalues --- 0.43813 0.44495 0.44894 0.46051 0.46482 Eigenvalues --- 0.46741 0.47272 0.47557 0.47881 0.48031 Eigenvalues --- 0.48359 0.49298 0.50600 0.51003 0.52257 Eigenvalues --- 0.52995 0.53613 0.55235 0.56524 0.61272 Eigenvalues --- 0.64582 0.67003 1.27965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.30296059D-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= 2.99938862D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 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0.00000 0.00963 D104 -3.11839 -0.00000 0.00000 -0.00000 -0.00000 -3.11839 D105 3.13232 -0.00000 0.00000 -0.00000 -0.00000 3.13232 D106 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D107 -0.00762 -0.00000 0.00000 0.00000 0.00000 -0.00762 D108 3.13607 -0.00000 0.00000 0.00000 0.00000 3.13607 D109 -0.00514 -0.00000 0.00000 -0.00000 -0.00000 -0.00514 D110 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D111 3.12309 0.00000 0.00000 0.00000 0.00000 3.12309 D112 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D113 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D117 -0.00146 0.00000 0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.352108D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758879 -1.708919 2.595350 2 9 0 -3.549896 -0.981814 1.771374 3 9 0 -6.992985 -0.952882 -1.393250 4 8 0 -0.814899 0.231183 -1.270388 5 7 0 -2.111707 2.017690 0.699424 6 7 0 1.553701 -1.055956 0.250845 7 7 0 -1.844001 2.724631 -0.423043 8 7 0 -3.651428 3.571116 0.627018 9 7 0 8.626118 1.001774 -1.667455 10 6 0 -1.512629 -0.224621 -0.138040 11 6 0 -0.879761 -1.584686 0.284811 12 6 0 -1.359957 0.815564 0.999472 13 6 0 -2.998401 -0.432616 -0.467551 14 6 0 -0.817431 -2.562701 -0.892889 15 6 0 0.487343 -1.413756 0.896245 16 6 0 -3.943223 -0.796283 0.490272 17 6 0 -3.470657 -0.255274 -1.767953 18 6 0 2.655978 -0.987381 1.076711 19 6 0 -5.286861 -0.977044 0.213099 20 6 0 -4.810295 -0.426577 -2.099265 21 6 0 -3.195443 2.528537 1.301687 22 6 0 2.413451 -1.305305 2.384408 23 6 0 -5.696587 -0.784494 -1.096930 24 6 0 3.950450 -0.574597 0.500787 25 6 0 -2.794213 3.643728 -0.420077 26 6 0 5.148894 -0.723947 1.209479 27 6 0 3.985162 -0.018199 -0.783526 28 6 0 6.353248 -0.318229 0.657528 29 6 0 5.184379 0.388995 -1.346557 30 6 0 6.374163 0.241679 -0.625157 31 6 0 7.619610 0.661854 -1.202058 32 1 0 -1.533301 -2.001983 1.055938 33 1 0 -0.304770 1.077910 1.097298 34 1 0 -1.724076 0.427690 1.949744 35 1 0 -0.155901 -2.177039 -1.669272 36 1 0 -1.812409 -2.713211 -1.318457 37 1 0 -0.436384 -3.529185 -0.554831 38 1 0 -1.006745 1.179316 -1.369396 39 1 0 -2.756420 0.017997 -2.534823 40 1 0 -5.984391 -1.255891 0.992411 41 1 0 -5.164710 -0.286511 -3.113107 42 1 0 -3.603633 2.118408 2.214005 43 1 0 3.097926 -1.312076 3.219581 44 1 0 -2.863464 4.390507 -1.197681 45 1 0 5.150317 -1.171909 2.197002 46 1 0 3.058052 0.092276 -1.333343 47 1 0 7.277058 -0.438513 1.211747 48 1 0 5.203451 0.821562 -2.340415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446702 0.000000 3 F 8.750538 4.676596 0.000000 4 O 4.602684 4.266601 6.291729 0.000000 5 N 5.071727 3.494923 6.085266 2.958628 0.000000 6 N 2.560235 5.325806 8.703994 3.095342 4.804554 7 N 5.961715 4.632848 6.401363 2.827424 1.353280 8 N 7.155690 4.695639 5.976123 4.775059 2.188404 9 N 9.349482 12.806853 15.743324 9.480732 11.042423 10 C 3.851533 2.893036 5.669234 1.405986 2.467428 11 C 2.835342 3.114955 6.370760 2.391700 3.829714 12 C 3.661872 2.936364 6.370521 2.406419 1.449229 13 C 5.012730 2.370349 4.133316 2.419267 2.855181 14 C 3.921927 4.130843 6.401511 2.819273 5.019023 15 C 1.745798 4.153520 7.836422 3.015951 4.309133 16 C 5.232018 1.352905 3.587928 3.733901 3.364021 17 C 6.248237 3.613997 3.610243 2.745408 3.619539 18 C 2.534929 6.244635 9.960140 4.363572 5.648330 19 C 6.539245 2.333515 2.343459 4.864051 4.391645 20 C 7.395911 4.108375 2.353634 4.133143 4.592329 21 C 5.938539 3.559326 5.814146 4.190512 1.340958 22 C 1.716103 6.003496 10.142779 5.112785 5.861615 23 C 7.494033 3.588090 1.340451 4.989245 4.891880 24 C 3.982463 7.618097 11.112572 5.147319 6.596148 25 C 7.097048 5.173892 6.301237 4.035613 2.088803 26 C 4.707763 8.720732 12.419816 6.529076 7.777728 27 C 4.968324 8.014560 11.034723 4.831129 6.596651 28 C 6.081624 9.987656 13.517782 7.443188 8.781443 29 C 6.286885 9.374869 12.251164 6.001837 7.750585 30 C 6.760763 10.282375 13.442381 7.217967 8.770332 31 C 8.192100 11.674793 14.702784 8.445773 10.007620 32 H 2.776646 2.370496 6.075137 3.303774 4.076693 33 H 3.337952 3.902267 7.420187 2.565758 2.075214 34 H 3.338707 2.313468 6.390853 3.351785 2.059529 35 H 4.386679 4.978535 6.951293 2.528423 5.199197 36 H 4.789364 3.945080 5.471994 3.109147 5.151975 37 H 3.829577 4.646965 7.094315 3.846513 5.928549 38 H 5.213303 4.582852 6.354677 0.972400 2.490749 39 H 6.454319 4.491387 4.493804 2.326746 3.856784 40 H 6.945958 2.570733 2.607769 5.835692 5.079356 41 H 8.348571 5.191265 2.597027 4.752313 5.400516 42 H 5.815957 3.132121 5.825189 4.845580 2.128366 43 H 2.453220 6.811748 11.101068 6.152371 6.676736 44 H 8.044342 6.176432 6.755960 4.637012 3.129602 45 H 4.442048 8.712692 12.664820 7.040970 8.071758 46 H 4.895419 7.379560 10.105409 3.875952 5.879266 47 H 6.783432 10.855012 14.514982 8.490539 9.718247 48 H 7.107695 9.837685 12.361182 6.141176 8.011422 6 7 8 9 10 6 N 0.000000 7 N 5.127508 0.000000 8 N 6.974572 2.255207 0.000000 9 N 7.611387 10.683641 12.751637 0.000000 10 C 3.200739 2.981464 4.423505 10.326536 0.000000 11 C 2.490471 4.472251 5.863577 10.043050 1.558557 12 C 3.542941 2.429483 3.603141 10.337740 1.548944 13 C 4.650406 3.361968 4.201714 11.773983 1.536020 14 C 3.033262 5.406522 6.925703 10.123540 2.553373 15 C 1.296797 4.929700 6.484663 8.868314 2.546307 16 C 5.508260 4.199728 4.379271 12.879329 2.574754 17 C 5.473647 3.651661 4.517723 12.162329 2.547828 18 C 1.379048 6.023132 7.795222 6.865112 4.408482 19 C 6.841121 5.095131 4.850951 14.178264 3.864487 20 C 6.813192 4.640984 4.975655 13.519017 3.842107 21 C 6.042121 2.199897 1.322902 12.283978 3.533349 22 C 2.313749 6.499852 7.978136 7.767718 4.790066 23 C 7.379490 5.254570 5.111361 14.444935 4.328791 24 C 2.457353 6.731570 8.659758 5.389628 5.511426 25 C 6.437509 1.321988 1.355174 11.788123 4.084866 26 C 3.735588 7.966078 9.809816 4.831765 6.814765 27 C 2.838814 6.452302 8.555134 4.833233 5.539402 28 C 4.872914 8.810308 10.734126 3.509115 7.906562 29 C 4.221540 7.463659 9.596477 3.510561 6.832786 30 C 5.068342 8.587440 10.637930 2.595271 7.915568 31 C 6.469702 9.717090 11.783277 1.159827 9.236653 32 H 3.327570 4.962338 5.977446 10.938611 2.141267 33 H 2.953604 2.718890 4.199685 9.349353 2.163695 34 H 3.978854 3.304609 3.917322 10.979081 2.197513 35 H 2.804713 5.331898 7.108652 9.339631 2.827953 36 H 4.066928 5.511161 6.830785 11.085385 2.770619 37 H 3.275121 6.411628 7.883371 10.192962 3.500308 38 H 3.765302 1.996141 4.086652 9.639108 1.934734 39 H 5.243135 3.552181 4.839724 11.457850 2.711171 40 H 7.577119 5.915311 5.373660 15.021282 4.726319 41 H 7.552832 5.227861 5.582101 13.926110 4.710897 42 H 6.366214 3.227668 2.152016 12.879418 3.923545 43 H 3.356132 7.347541 8.724719 7.732913 5.806324 44 H 7.160554 2.101074 2.149841 11.988106 4.924125 45 H 4.091041 8.424259 10.120862 5.633836 7.123526 46 H 2.468028 5.638090 7.807846 5.651741 4.735008 47 H 5.836213 9.791411 11.655506 3.490587 8.895295 48 H 4.853903 7.547487 9.735223 3.492850 7.144976 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526252 2.528757 0.000000 14 C 1.532115 3.909992 3.078116 0.000000 15 C 1.507330 2.897075 3.869494 2.494697 0.000000 16 C 3.169952 3.087167 1.393689 3.847589 4.491771 17 C 3.562853 3.641482 1.394819 3.623474 4.909766 18 C 3.672238 4.402762 5.887657 4.292497 2.217508 19 C 4.449371 4.387756 2.448824 4.869632 5.830852 20 C 4.740689 4.801033 2.438337 4.686291 6.165434 21 C 4.828563 2.528758 3.455063 6.032562 5.410081 22 C 3.915560 4.544749 6.179272 4.770778 2.436449 23 C 5.074577 5.075574 2.792874 5.197097 6.527612 24 C 4.939419 5.511956 7.017433 5.350475 3.585204 25 C 5.612335 3.474294 4.081731 6.530772 6.170856 26 C 6.159591 6.691736 8.323203 6.587716 4.722712 27 C 5.221370 5.696011 7.002980 5.436115 4.123585 28 C 7.352500 7.803585 9.419778 7.672033 5.972103 29 C 6.582596 6.965210 8.270766 6.703734 5.508377 30 C 7.535454 7.923722 9.398109 7.723681 6.301570 31 C 8.916110 9.246782 10.699510 9.037533 7.718825 32 H 1.093567 2.823439 2.632574 2.150535 2.110572 33 H 2.842564 1.091703 3.462094 4.180636 2.622264 34 H 2.744909 1.089057 2.864847 4.224335 3.064500 35 H 2.166401 4.186600 3.544989 1.090471 2.752860 36 H 2.171145 4.246147 2.707716 1.092585 3.447078 37 H 2.163945 4.705921 4.019985 1.092507 2.726524 38 H 3.223698 2.422521 2.716310 3.776981 3.753592 39 H 3.747102 3.882971 2.129605 3.621550 4.933979 40 H 5.163919 5.067186 3.424239 5.653281 6.474374 41 H 5.620667 5.709994 3.422457 5.386023 7.020776 42 H 4.985396 2.864712 3.750304 6.271243 5.563161 43 H 4.950675 5.415575 7.178690 5.814335 3.496193 44 H 6.468059 4.457380 4.879940 7.254395 7.021532 45 H 6.339456 6.911425 8.605115 6.862634 4.847039 46 H 4.575696 5.048165 6.140498 4.718291 3.721255 47 H 8.288945 8.730165 10.411778 8.629161 6.866649 48 H 7.048922 7.364319 8.505936 7.056882 6.141196 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627962 6.794392 0.000000 19 C 1.383786 2.782824 7.989657 0.000000 20 C 2.755758 1.390590 8.133054 2.424285 0.000000 21 C 3.503140 4.153075 6.830185 4.224707 4.786118 22 C 6.652380 7.277871 1.367467 8.007318 8.547397 23 C 2.365087 2.384346 8.633147 1.386048 1.385025 24 C 7.896792 7.766723 1.475716 9.250548 9.139630 25 C 4.675752 4.180498 7.306992 5.288265 4.842690 26 C 9.120804 9.131342 2.510309 10.486267 10.498650 27 C 8.067668 7.524264 2.483250 9.374596 8.902696 28 C 10.308920 10.119093 3.780646 11.667206 11.499406 29 C 9.385731 8.689207 3.762905 10.674524 10.056104 30 C 10.429286 9.923378 4.269876 11.754465 11.300958 31 C 11.776640 11.142504 5.705296 13.086850 12.509684 32 H 2.753437 3.844307 4.310442 3.981217 4.814135 33 H 4.137562 4.473242 3.609970 5.461308 5.725492 34 H 2.924514 4.163923 4.685028 4.205075 5.162267 35 H 4.573174 3.832823 4.106382 5.595539 4.991232 36 H 3.389171 2.998881 5.355540 4.175135 3.850412 37 H 4.567156 4.625686 4.322661 5.534461 5.580551 38 H 3.998032 2.878847 4.908519 5.047135 4.192684 39 H 3.350037 1.083006 6.583921 3.865787 2.146103 40 H 2.151686 3.865191 8.644952 1.082420 3.409506 41 H 3.838781 2.163384 8.899942 3.399324 1.083099 42 H 3.403234 4.637676 7.079696 4.052001 5.151435 43 H 7.569210 8.314963 2.211930 8.913800 9.571530 44 H 5.560382 4.719870 8.034848 6.055886 5.273263 45 H 9.259940 9.533220 2.740589 10.625843 10.873234 46 H 7.289235 6.552383 2.671270 8.554092 7.922545 47 H 11.249143 11.154621 4.655520 12.615045 12.532639 48 H 9.710399 8.759420 4.630188 10.945412 10.094112 21 22 23 24 25 21 C 0.000000 22 C 6.879704 0.000000 23 C 4.794295 8.841023 0.000000 24 C 7.831645 2.538568 9.780700 0.000000 25 C 2.090241 7.712187 5.337702 8.008292 0.000000 26 C 8.956289 3.033328 11.088176 1.400292 9.210048 27 C 7.899055 3.763340 9.717083 1.400087 7.713737 28 C 9.984815 4.413438 12.185814 2.421515 10.026684 29 C 9.045013 4.946594 10.946909 2.421522 8.666579 30 C 10.025957 5.209403 12.123474 2.794359 9.781366 31 C 11.256936 6.620917 13.394927 4.229802 10.860515 32 H 4.832051 4.222209 4.842528 5.693606 5.970140 33 H 3.240692 3.837329 6.111865 4.603640 3.883707 34 H 2.645459 4.506810 5.150967 5.941742 4.135716 35 H 6.340966 4.877890 5.741599 4.913155 6.511721 36 H 6.021117 5.792349 4.342334 6.410449 6.494744 37 H 6.910503 4.659006 5.957930 5.393351 7.551702 38 H 3.707490 5.653506 5.091700 5.581001 3.188978 39 H 4.605905 7.257929 3.369883 7.385675 4.197560 40 H 4.711239 8.512571 2.161110 9.970302 6.014867 41 H 5.594007 9.417492 2.143793 9.809657 5.321508 42 H 1.080347 6.925038 4.875407 8.200705 3.149627 43 H 7.618078 1.079845 9.810916 2.943215 8.516126 44 H 3.134324 8.550993 5.900625 8.600377 1.080344 45 H 9.173146 2.746516 11.342637 2.161853 9.651685 46 H 7.210059 4.023732 8.801609 2.145956 6.906220 47 H 10.885070 5.077512 13.182001 3.404453 10.988996 48 H 9.312362 5.884863 11.087673 3.404658 8.695685 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805048 6.145931 8.074120 7.524359 8.389761 33 H 5.744712 4.810662 6.817023 6.047957 6.947969 34 H 7.007993 6.345469 8.213975 7.654662 8.499776 35 H 6.208021 4.753266 7.158086 5.933571 7.041456 36 H 7.668596 6.415690 8.736041 7.653726 8.731094 37 H 6.494419 5.650610 7.607836 6.897242 7.785109 38 H 6.940093 5.166858 7.779496 6.241406 7.477356 39 H 8.778625 6.965435 9.658686 8.037780 9.330831 40 H 11.148099 10.201854 12.377751 11.529001 12.553609 41 H 11.191360 9.445586 12.119491 10.520488 11.815857 42 H 9.257148 8.434459 10.368187 9.638342 10.542266 43 H 2.931361 4.299555 4.260162 5.300618 5.284875 44 H 9.805608 8.155482 10.514836 8.988996 10.142697 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261715 3.316134 0.000000 34 H 9.863729 2.595880 1.778730 0.000000 35 H 8.290728 3.058536 4.274432 4.726633 0.000000 36 H 10.018363 2.494293 4.741461 4.533674 1.776111 37 H 9.103996 2.475914 4.896139 4.856738 1.774528 38 H 8.643481 4.034869 2.566638 3.477958 3.475482 39 H 10.481069 4.297662 4.508471 4.620056 3.511419 40 H 13.912666 4.513634 6.141314 4.679874 6.473359 41 H 12.961109 5.788861 6.573293 6.162833 5.544991 42 H 11.821684 4.754473 3.634855 2.541869 6.739255 43 H 6.625173 5.158060 4.668453 5.281190 5.936028 44 H 11.126442 6.907392 4.773588 5.187332 7.119407 45 H 4.584070 6.830945 6.002417 7.062375 6.641860 46 H 4.598855 5.583467 4.264746 5.810328 3.948687 47 H 2.674809 8.949365 7.732835 9.072781 8.159143 48 H 2.675666 8.055522 6.498006 8.157893 6.177758 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975356 4.812360 0.000000 39 H 3.135314 4.678187 2.401717 0.000000 40 H 4.986916 6.192108 6.023731 4.948128 0.000000 41 H 4.510827 6.278278 4.741082 2.495396 4.297308 42 H 6.247505 7.042246 4.523990 5.261261 4.306529 43 H 6.831424 5.626109 6.641842 8.315986 9.351573 44 H 7.182068 8.308158 3.713306 4.573647 6.813112 45 H 7.950699 6.658871 7.493788 9.290992 11.199992 46 H 5.620709 5.092361 4.207793 5.937773 9.433582 47 H 9.705390 8.495307 8.826157 10.719882 13.288425 48 H 7.922204 7.343368 6.295823 8.002691 11.857122 41 42 43 44 45 41 H 0.000000 42 H 6.049688 0.000000 43 H 10.460683 7.595413 0.000000 44 H 5.553295 4.165320 9.357875 0.000000 45 H 11.635333 9.351905 2.297309 10.328845 0.000000 46 H 8.421690 7.814534 4.764757 7.318302 4.294074 47 H 13.172891 11.221934 4.718014 11.487165 2.455936 48 H 10.455795 9.999464 6.316582 8.894848 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833368 0.0627953 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6013386708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5591998009 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 0.000002 0.000003 Rot= 1.000000 -0.000002 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3179 638. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2382 721. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000410 -0.000002749 -0.000001879 2 9 0.000000281 -0.000001913 -0.000000430 3 9 -0.000000295 0.000001563 0.000000154 4 8 -0.000000189 0.000001354 0.000000405 5 7 0.000000331 -0.000000774 0.000002768 6 7 0.000000035 -0.000000262 -0.000001290 7 7 -0.000000122 0.000000436 0.000003539 8 7 -0.000000130 -0.000000536 0.000004296 9 7 -0.000000235 0.000001675 -0.000000193 10 6 -0.000000103 0.000000215 0.000000206 11 6 0.000000058 -0.000000332 -0.000001453 12 6 0.000000084 -0.000001015 0.000001165 13 6 -0.000000107 0.000000408 0.000000098 14 6 -0.000000160 0.000000968 -0.000002505 15 6 0.000000058 -0.000001139 -0.000001491 16 6 0.000000085 -0.000000539 -0.000000285 17 6 -0.000000222 0.000001914 0.000000418 18 6 0.000000197 -0.000001198 -0.000001335 19 6 0.000000026 -0.000000230 -0.000000142 20 6 -0.000000341 0.000002320 0.000000376 21 6 0.000000429 -0.000001602 0.000003197 22 6 0.000000369 -0.000002619 -0.000001725 23 6 -0.000000109 0.000001165 0.000000248 24 6 0.000000036 -0.000000601 -0.000001191 25 6 0.000000077 0.000000554 0.000004454 26 6 0.000000165 -0.000001361 -0.000001462 27 6 -0.000000111 0.000000740 -0.000000519 28 6 0.000000160 -0.000000843 -0.000001206 29 6 -0.000000290 0.000001400 -0.000000320 30 6 -0.000000116 0.000000564 -0.000000624 31 6 -0.000000108 0.000001222 -0.000000381 32 1 0.000000155 -0.000001142 -0.000001827 33 1 0.000000157 -0.000001234 0.000001289 34 1 0.000000374 -0.000002054 0.000000784 35 1 -0.000000282 0.000001760 -0.000002229 36 1 -0.000000232 0.000001413 -0.000002547 37 1 -0.000000121 0.000000566 -0.000003629 38 1 -0.000000162 0.000001420 0.000001514 39 1 -0.000000391 0.000002812 0.000000590 40 1 0.000000152 -0.000001059 -0.000000332 41 1 -0.000000502 0.000003416 0.000000577 42 1 0.000000343 -0.000002401 0.000002994 43 1 0.000000484 -0.000003540 -0.000001801 44 1 -0.000000148 0.000001290 0.000005293 45 1 0.000000350 -0.000002477 -0.000001972 46 1 -0.000000173 0.000001425 -0.000000251 47 1 0.000000189 -0.000001449 -0.000001524 48 1 -0.000000354 0.000002469 0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005293 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000068 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 2.68D-11 DEPred=-4.35D-11 R=-6.16D-01 Trust test=-6.16D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00300 0.00353 0.00471 0.00541 0.00675 Eigenvalues --- 0.00973 0.01236 0.01414 0.01531 0.01782 Eigenvalues --- 0.01849 0.01941 0.02080 0.02099 0.02144 Eigenvalues --- 0.02161 0.02163 0.02194 0.02205 0.02212 Eigenvalues --- 0.02218 0.02223 0.02232 0.02249 0.02267 Eigenvalues --- 0.02277 0.02286 0.02322 0.02482 0.02517 Eigenvalues --- 0.02748 0.02889 0.03443 0.03936 0.04964 Eigenvalues --- 0.05361 0.05429 0.05619 0.05687 0.05770 Eigenvalues --- 0.05968 0.06292 0.06379 0.06553 0.08256 Eigenvalues --- 0.08631 0.08685 0.09363 0.12425 0.14421 Eigenvalues --- 0.14796 0.15390 0.15626 0.15872 0.15996 Eigenvalues --- 0.15999 0.16002 0.16005 0.16011 0.16028 Eigenvalues --- 0.16059 0.16112 0.16228 0.16370 0.17064 Eigenvalues --- 0.18132 0.19999 0.21988 0.22091 0.22772 Eigenvalues --- 0.23043 0.23292 0.23818 0.24098 0.24361 Eigenvalues --- 0.24594 0.24762 0.25000 0.25086 0.25237 Eigenvalues --- 0.25739 0.25977 0.26647 0.27822 0.28919 Eigenvalues --- 0.29534 0.29729 0.31598 0.32392 0.32700 Eigenvalues --- 0.33224 0.34078 0.34514 0.34542 0.34630 Eigenvalues --- 0.34672 0.34853 0.35075 0.35456 0.35487 Eigenvalues --- 0.35502 0.35573 0.35646 0.35674 0.35725 Eigenvalues --- 0.35942 0.36005 0.36073 0.36393 0.37337 Eigenvalues --- 0.40147 0.42176 0.42542 0.42815 0.43570 Eigenvalues --- 0.43813 0.44495 0.44894 0.46051 0.46482 Eigenvalues --- 0.46741 0.47272 0.47557 0.47881 0.48031 Eigenvalues --- 0.48359 0.49298 0.50600 0.51003 0.52257 Eigenvalues --- 0.52995 0.53613 0.55235 0.56524 0.61272 Eigenvalues --- 0.64582 0.67003 1.27965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.07268157D-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= 2.99938853D-03 Quartic linear search produced a step of -0.70342. Iteration 1 RMS(Cart)= 0.00002410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 0.00000 -0.00000 2.60602 R12 2.49819 0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 -0.00000 0.00000 2.49992 R14 2.56091 -0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 -0.00000 0.00000 -0.00000 2.19176 R16 2.94525 0.00000 -0.00000 0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 -0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 -0.00000 0.00000 2.90266 R19 2.89528 -0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.62783 0.00000 0.00000 -0.00000 0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 0.00000 -0.00000 2.58414 R33 2.78870 0.00000 -0.00000 0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 -0.00000 0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 0.00000 0.00000 -0.00000 0.00000 2.61732 R37 2.04676 0.00000 0.00000 -0.00000 0.00000 2.04676 R38 2.04156 0.00000 0.00000 -0.00000 0.00000 2.04156 R39 2.04061 -0.00000 -0.00000 0.00000 -0.00000 2.04061 R40 2.64617 0.00000 -0.00000 0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 0.00000 -0.00000 2.64578 R42 2.04155 -0.00000 -0.00000 0.00000 0.00000 2.04155 R43 2.61830 0.00000 0.00000 -0.00000 0.00000 2.61830 R44 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 -0.00000 -0.00000 0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 0.00000 0.00000 -0.00000 0.00000 2.64407 R50 2.04862 0.00000 0.00000 -0.00000 0.00000 2.04862 R51 2.71260 0.00000 0.00000 -0.00000 0.00000 2.71260 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 0.00000 0.00000 1.87569 A3 2.09721 -0.00000 -0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 -0.00000 -0.00000 0.00000 -0.00000 1.91070 A5 2.26821 0.00000 -0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 0.00000 -0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 0.00000 0.00000 -0.00000 0.00000 1.79173 A8 1.79082 -0.00000 -0.00000 0.00000 -0.00000 1.79082 A9 1.87538 -0.00000 -0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 0.00000 -0.00000 0.00000 1.90163 A11 1.92960 0.00000 0.00000 -0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 -0.00000 0.00000 1.92490 A13 1.91008 -0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92178 -0.00000 -0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 -0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 0.00000 -0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 -0.00000 -0.00000 0.00000 0.00000 1.92548 A19 1.89944 0.00000 -0.00000 0.00000 -0.00000 1.89944 A20 1.87471 0.00000 0.00000 -0.00000 0.00000 1.87471 A21 1.93250 -0.00000 -0.00000 0.00000 -0.00000 1.93250 A22 1.89715 0.00000 -0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 0.00000 0.00000 -0.00000 0.00000 1.87827 A24 1.89912 0.00000 0.00000 -0.00000 0.00000 1.89912 A25 1.94837 0.00000 -0.00000 0.00000 -0.00000 1.94837 A26 1.90769 -0.00000 -0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 -0.00000 -0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 0.00000 0.00000 -0.00000 0.00000 2.10632 A29 2.03128 -0.00000 -0.00000 0.00000 0.00000 2.03128 A30 1.92431 0.00000 0.00000 -0.00000 0.00000 1.92431 A31 1.92868 -0.00000 -0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 -0.00000 -0.00000 0.00000 0.00000 1.91882 A33 1.90060 -0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 -0.00000 -0.00000 0.00000 -0.00000 1.89820 A35 1.89261 0.00000 -0.00000 0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 -0.00000 0.00000 0.00000 1.98573 A37 2.11377 0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18366 -0.00000 -0.00000 0.00000 0.00000 2.18366 A39 2.08228 -0.00000 -0.00000 0.00000 -0.00000 2.08228 A40 2.04210 -0.00000 -0.00000 0.00000 -0.00000 2.04210 A41 2.15878 0.00000 0.00000 -0.00000 0.00000 2.15878 A42 2.13251 -0.00000 -0.00000 -0.00000 -0.00000 2.13251 A43 2.05890 -0.00000 0.00000 -0.00000 0.00000 2.05890 A44 2.09175 0.00000 -0.00000 0.00000 -0.00000 2.09175 A45 2.00355 -0.00000 0.00000 0.00000 0.00000 2.00355 A46 2.07296 -0.00000 0.00000 0.00000 0.00000 2.07296 A47 2.20659 0.00000 -0.00000 -0.00000 -0.00000 2.20659 A48 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 A49 2.11199 0.00000 0.00000 -0.00000 -0.00000 2.11199 A50 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A51 2.06676 -0.00000 0.00000 -0.00000 0.00000 2.06676 A52 2.12037 0.00000 -0.00000 0.00000 0.00000 2.12037 A53 2.09606 0.00000 -0.00000 -0.00000 -0.00000 2.09606 A54 1.92810 0.00000 0.00000 -0.00000 0.00000 1.92810 A55 2.14125 -0.00000 -0.00000 0.00000 0.00000 2.14125 A56 2.21383 -0.00000 -0.00000 -0.00000 -0.00000 2.21382 A57 1.92114 0.00000 -0.00000 -0.00000 -0.00000 1.92114 A58 2.11133 -0.00000 0.00000 0.00000 0.00000 2.11133 A59 2.25062 0.00000 -0.00000 -0.00000 -0.00000 2.25062 A60 2.06846 0.00000 -0.00000 0.00000 -0.00000 2.06846 A61 2.08445 0.00000 0.00000 -0.00000 -0.00000 2.08445 A62 2.13027 -0.00000 0.00000 0.00000 0.00000 2.13027 A63 2.12162 0.00000 -0.00000 -0.00000 -0.00000 2.12162 A64 2.08392 -0.00000 -0.00000 0.00000 0.00000 2.08392 A65 2.07764 -0.00000 0.00000 -0.00000 0.00000 2.07764 A66 2.00330 -0.00000 -0.00000 -0.00000 -0.00000 2.00330 A67 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A68 2.15632 0.00000 -0.00000 -0.00000 -0.00000 2.15632 A69 2.10725 0.00000 -0.00000 -0.00000 -0.00000 2.10725 A70 2.10143 0.00000 -0.00000 -0.00000 -0.00000 2.10143 A71 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A72 2.10697 0.00000 -0.00000 -0.00000 -0.00000 2.10697 A73 2.07690 -0.00000 0.00000 -0.00000 0.00000 2.07690 A74 2.09931 -0.00000 -0.00000 0.00000 0.00000 2.09931 A75 2.08884 -0.00000 -0.00000 0.00000 -0.00000 2.08884 A76 2.09973 0.00000 0.00000 -0.00000 0.00000 2.09973 A77 2.09460 0.00000 -0.00000 0.00000 -0.00000 2.09460 A78 2.08907 -0.00000 -0.00000 0.00000 -0.00000 2.08907 A79 2.10003 0.00000 0.00000 -0.00000 0.00000 2.10003 A80 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A81 2.09658 -0.00000 0.00000 -0.00000 0.00000 2.09658 A82 2.09249 0.00000 -0.00000 0.00000 -0.00000 2.09249 A83 2.09412 -0.00000 -0.00000 0.00000 -0.00000 2.09412 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D1 0.00688 -0.00000 -0.00000 0.00000 -0.00000 0.00687 D2 3.14068 -0.00000 -0.00000 0.00000 0.00000 3.14068 D3 -0.00551 0.00000 0.00000 -0.00000 0.00000 -0.00551 D4 3.12241 0.00000 -0.00000 -0.00000 -0.00000 3.12241 D5 -2.83879 -0.00000 0.00001 0.00000 0.00002 -2.83878 D6 -0.75327 0.00000 0.00001 0.00000 0.00002 -0.75326 D7 1.36094 0.00000 0.00001 0.00000 0.00001 1.36095 D8 3.03684 -0.00000 -0.00001 -0.00000 -0.00001 3.03682 D9 0.01047 0.00000 0.00000 0.00000 0.00000 0.01047 D10 -1.02958 -0.00000 -0.00001 -0.00000 -0.00001 -1.02959 D11 1.05564 -0.00000 -0.00001 -0.00000 -0.00001 1.05562 D12 3.11984 -0.00000 -0.00001 -0.00000 -0.00001 3.11982 D13 1.97012 -0.00000 -0.00003 -0.00000 -0.00003 1.97010 D14 -2.22785 -0.00000 -0.00003 -0.00000 -0.00003 -2.22788 D15 -0.16365 -0.00000 -0.00003 -0.00000 -0.00003 -0.16368 D16 -0.01669 0.00000 -0.00000 -0.00000 -0.00000 -0.01670 D17 3.13073 -0.00000 0.00000 0.00000 0.00000 3.13073 D18 -3.02823 0.00000 0.00001 0.00000 0.00001 -3.02822 D19 0.11919 0.00000 0.00001 0.00000 0.00002 0.11921 D20 -0.00615 0.00000 0.00000 -0.00000 0.00000 -0.00615 D21 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D22 0.00176 -0.00000 -0.00000 0.00000 -0.00000 0.00176 D23 -3.12652 -0.00000 -0.00000 0.00000 -0.00000 -3.12652 D24 -0.00117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00118 D25 3.13496 0.00000 -0.00000 -0.00000 -0.00000 3.13496 D26 0.01477 -0.00000 0.00000 0.00000 0.00000 0.01477 D27 -3.13295 0.00000 -0.00000 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D99 -0.00193 0.00000 0.00000 -0.00000 0.00000 -0.00193 D100 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D101 -3.13027 -0.00000 -0.00000 0.00000 -0.00000 -3.13027 D102 0.02489 -0.00000 0.00000 0.00000 0.00000 0.02490 D103 0.00963 -0.00000 -0.00000 0.00000 0.00000 0.00963 D104 -3.11839 0.00000 0.00000 -0.00000 0.00000 -3.11839 D105 3.13232 0.00000 0.00000 -0.00000 -0.00000 3.13232 D106 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00718 D107 -0.00762 0.00000 -0.00000 -0.00000 -0.00000 -0.00762 D108 3.13607 0.00000 -0.00000 -0.00000 -0.00000 3.13607 D109 -0.00514 0.00000 0.00000 -0.00000 -0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 -0.00000 0.00000 -3.13997 D111 3.12309 -0.00000 -0.00000 0.00000 -0.00000 3.12309 D112 -0.01174 -0.00000 -0.00000 -0.00000 -0.00000 -0.01174 D113 0.00116 0.00000 0.00000 -0.00000 0.00000 0.00116 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D115 3.14063 0.00000 0.00000 -0.00000 0.00000 3.14063 D116 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 0.00000 -0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 -0.00000 0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 0.00000 -0.00000 -3.14111 D123 -3.13998 -0.00000 -0.00000 0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.481738D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758882 -1.708887 2.595363 2 9 0 -3.549895 -0.981856 1.771368 3 9 0 -6.992982 -0.952884 -1.393259 4 8 0 -0.814896 0.231186 -1.270374 5 7 0 -2.111715 2.017692 0.699426 6 7 0 1.553704 -1.055954 0.250850 7 7 0 -1.843986 2.724639 -0.423033 8 7 0 -3.651451 3.571101 0.626981 9 7 0 8.626123 1.001749 -1.667473 10 6 0 -1.512630 -0.224621 -0.138030 11 6 0 -0.879758 -1.584683 0.284824 12 6 0 -1.359969 0.815566 0.999483 13 6 0 -2.998400 -0.432620 -0.467548 14 6 0 -0.817428 -2.562700 -0.892874 15 6 0 0.487346 -1.413747 0.896255 16 6 0 -3.943221 -0.796307 0.490268 17 6 0 -3.470657 -0.255253 -1.767946 18 6 0 2.655981 -0.987370 1.076715 19 6 0 -5.286858 -0.977070 0.213091 20 6 0 -4.810293 -0.426556 -2.099262 21 6 0 -3.195475 2.528524 1.301659 22 6 0 2.413455 -1.305277 2.384416 23 6 0 -5.696585 -0.784497 -1.096935 24 6 0 3.950453 -0.574594 0.500785 25 6 0 -2.794207 3.643726 -0.420090 26 6 0 5.148901 -0.723972 1.209465 27 6 0 3.985161 -0.018175 -0.783519 28 6 0 6.353256 -0.318260 0.657510 29 6 0 5.184379 0.389012 -1.346553 30 6 0 6.374167 0.241668 -0.625167 31 6 0 7.619615 0.661835 -1.202071 32 1 0 -1.533296 -2.001980 1.055953 33 1 0 -0.304783 1.077912 1.097320 34 1 0 -1.724098 0.427693 1.949751 35 1 0 -0.155901 -2.177038 -1.669259 36 1 0 -1.812407 -2.713214 -1.318439 37 1 0 -0.436377 -3.529182 -0.554814 38 1 0 -1.006732 1.179321 -1.369377 39 1 0 -2.756421 0.018035 -2.534810 40 1 0 -5.984388 -1.255934 0.992398 41 1 0 -5.164709 -0.286471 -3.113102 42 1 0 -3.603685 2.118389 2.213965 43 1 0 3.097930 -1.312036 3.219589 44 1 0 -2.863444 4.390507 -1.197694 45 1 0 5.150327 -1.171951 2.196979 46 1 0 3.058047 0.092321 -1.333326 47 1 0 7.277069 -0.438567 1.211718 48 1 0 5.203447 0.821596 -2.340404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446696 0.000000 3 F 8.750546 4.676596 0.000000 4 O 4.602672 4.266601 6.291730 0.000000 5 N 5.071716 3.494955 6.085262 2.958625 0.000000 6 N 2.560235 5.325804 8.703997 3.095338 4.804563 7 N 5.961694 4.632886 6.401381 2.827423 1.353280 8 N 7.155686 4.695674 5.976089 4.775043 2.188404 9 N 9.349481 12.806863 15.743323 9.480733 11.042442 10 C 3.851527 2.893036 5.669234 1.405986 2.467429 11 C 2.835342 3.114939 6.370764 2.391699 3.829715 12 C 3.661862 2.936377 6.370515 2.406420 1.449229 13 C 5.012729 2.370349 4.133316 2.419268 2.855182 14 C 3.921932 4.130815 6.401512 2.819275 5.019023 15 C 1.745798 4.153513 7.836426 3.015945 4.309134 16 C 5.232018 1.352905 3.587928 3.733902 3.364038 17 C 6.248241 3.613997 3.610243 2.745408 3.619520 18 C 2.534929 6.244636 9.960143 4.363565 5.648334 19 C 6.539248 2.333515 2.343459 4.864051 4.391658 20 C 7.395918 4.108375 2.353634 4.133144 4.592312 21 C 5.938541 3.559355 5.814108 4.190498 1.340958 22 C 1.716104 6.003497 10.142784 5.112774 5.861611 23 C 7.494039 3.588090 1.340451 4.989246 4.891877 24 C 3.982462 7.618102 11.112573 5.147314 6.596158 25 C 7.097033 5.173931 6.301238 4.035603 2.088803 26 C 4.707764 8.720739 12.419819 6.529074 7.777751 27 C 4.968323 8.014562 11.034722 4.831124 6.596650 28 C 6.081623 9.987665 13.517784 7.443187 8.781468 29 C 6.286884 9.374874 12.251162 6.001834 7.750588 30 C 6.760762 10.282383 13.442381 7.217966 8.770348 31 C 8.192099 11.674802 14.702784 8.445774 10.007638 32 H 2.776647 2.370474 6.075147 3.303774 4.076695 33 H 3.337929 3.902274 7.420184 2.565762 2.075214 34 H 3.338709 2.313479 6.390841 3.351786 2.059529 35 H 4.386684 4.978511 6.951288 2.528424 5.199196 36 H 4.789369 3.945045 5.471994 3.109153 5.151975 37 H 3.829587 4.646933 7.094319 3.846514 5.928549 38 H 5.213282 4.582864 6.354688 0.972400 2.490743 39 H 6.454324 4.491387 4.493804 2.326746 3.856755 40 H 6.945960 2.570733 2.607769 5.835693 5.079376 41 H 8.348579 5.191265 2.597027 4.752314 5.400491 42 H 5.815970 3.132141 5.825128 4.845565 2.128366 43 H 2.453221 6.811750 11.101074 6.152358 6.676729 44 H 8.044324 6.176474 6.755972 4.637002 3.129602 45 H 4.442049 8.712700 12.664824 7.040968 8.071787 46 H 4.895417 7.379559 10.105406 3.875944 5.879250 47 H 6.783432 10.855023 14.514985 8.490539 9.718278 48 H 7.107693 9.837688 12.361179 6.141173 8.011418 6 7 8 9 10 6 N 0.000000 7 N 5.127504 0.000000 8 N 6.974579 2.255207 0.000000 9 N 7.611387 10.683640 12.751663 0.000000 10 C 3.200742 2.981469 4.423494 10.326543 0.000000 11 C 2.490471 4.472253 5.863570 10.043051 1.558557 12 C 3.542955 2.429482 3.603141 10.337763 1.548945 13 C 4.650408 3.361984 4.201696 11.773987 1.536020 14 C 3.033258 5.406527 6.925689 10.123535 2.553372 15 C 1.296797 4.929693 6.484664 8.868315 2.546306 16 C 5.508260 4.199758 4.379278 12.879335 2.574754 17 C 5.473651 3.651659 4.517671 12.162328 2.547829 18 C 1.379048 6.023119 7.795231 6.865111 4.408483 19 C 6.841121 5.095162 4.850951 14.178268 3.864487 20 C 6.813196 4.640987 4.975598 13.519015 3.842108 21 C 6.042134 2.199896 1.322903 12.284012 3.533338 22 C 2.313750 6.499830 7.978141 7.767716 4.790063 23 C 7.379492 5.254588 5.111329 14.444935 4.328791 24 C 2.457353 6.731560 8.659773 5.389628 5.511429 25 C 6.437507 1.321988 1.355175 11.788128 4.084863 26 C 3.735585 7.966080 9.809849 4.831765 6.814771 27 C 2.838818 6.452281 8.555131 4.833233 5.539403 28 C 4.872912 8.810311 10.734162 3.509115 7.906569 29 C 4.221543 7.463642 9.596479 3.510561 6.832789 30 C 5.068342 8.587435 10.637952 2.595271 7.915573 31 C 6.469703 9.717088 11.783301 1.159827 9.236660 32 H 3.327570 4.962343 5.977443 10.938611 2.141268 33 H 2.953620 2.718883 4.199690 9.349383 2.163695 34 H 3.978876 3.304609 3.917324 10.979113 2.197513 35 H 2.804710 5.331900 7.108635 9.339627 2.827952 36 H 4.066925 5.511171 6.830766 11.085381 2.770619 37 H 3.275115 6.411631 7.883360 10.192951 3.500308 38 H 3.765292 1.996139 4.086636 9.639102 1.934735 39 H 5.243141 3.552161 4.839657 11.457847 2.711171 40 H 7.577118 5.915348 5.373676 15.021287 4.726319 41 H 7.552837 5.227854 5.582027 13.926105 4.710897 42 H 6.366235 3.227668 2.152016 12.879467 3.923530 43 H 3.356132 7.347514 8.724722 7.732909 5.806319 44 H 7.160546 2.101074 2.149841 11.988099 4.924123 45 H 4.091036 8.424268 10.120906 5.633837 7.123532 46 H 2.468035 5.638055 7.807822 5.651741 4.735006 47 H 5.836210 9.791421 11.655553 3.490587 8.895303 48 H 4.853908 7.547463 9.735213 3.492850 7.144979 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909993 3.078114 0.000000 15 C 1.507329 2.897079 3.869495 2.494697 0.000000 16 C 3.169945 3.087171 1.393689 3.847572 4.491769 17 C 3.562864 3.641472 1.394819 3.623491 4.909772 18 C 3.672238 4.402772 5.887659 4.292496 2.217508 19 C 4.449367 4.387758 2.448824 4.869619 5.830852 20 C 4.740699 4.801024 2.438337 4.686305 6.165441 21 C 4.828557 2.528758 3.455041 6.032549 5.410085 22 C 3.915560 4.544749 6.179272 4.770781 2.436449 23 C 5.074581 5.075569 2.792874 5.197097 6.527616 24 C 4.939419 5.511971 7.017434 5.350472 3.585204 25 C 5.612333 3.474294 4.081733 6.530767 6.170850 26 C 6.159588 6.691760 8.323207 6.587703 4.722709 27 C 5.221374 5.696019 7.002980 5.436123 4.123587 28 C 7.352498 7.803611 9.419783 7.672022 5.972101 29 C 6.582600 6.965222 8.270767 6.703739 5.508379 30 C 7.535454 7.923743 9.398112 7.723677 6.301570 31 C 8.916111 9.246804 10.699513 9.037528 7.718825 32 H 1.093567 2.823437 2.632580 2.150535 2.110572 33 H 2.842562 1.091703 3.462093 4.180638 2.622263 34 H 2.744913 1.089057 2.864842 4.224336 3.064513 35 H 2.166401 4.186603 3.544983 1.090471 2.752861 36 H 2.171145 4.246146 2.707713 1.092585 3.447078 37 H 2.163945 4.705922 4.019984 1.092507 2.726524 38 H 3.223696 2.422517 2.716319 3.776985 3.753579 39 H 3.747119 3.882957 2.129605 3.621580 4.933987 40 H 5.163911 5.067190 3.424239 5.653261 6.474372 41 H 5.620681 5.709981 3.422457 5.386045 7.020785 42 H 4.985389 2.864713 3.750271 6.271226 5.563172 43 H 4.950675 5.415572 7.178690 5.814339 3.496194 44 H 6.468057 4.457379 4.879946 7.254391 7.021523 45 H 6.339449 6.911453 8.605119 6.862615 4.847034 46 H 4.575703 5.048163 6.140496 4.718309 3.721260 47 H 8.288941 8.730196 10.411783 8.629145 6.866646 48 H 7.048928 7.364327 8.505936 7.056893 6.141199 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627964 6.794394 0.000000 19 C 1.383786 2.782825 7.989659 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503139 4.153025 6.830201 4.224696 4.786064 22 C 6.652382 7.277873 1.367467 8.007322 8.547401 23 C 2.365087 2.384347 8.633150 1.386047 1.385025 24 C 7.896795 7.766724 1.475716 9.250550 9.139631 25 C 4.675776 4.180472 7.306986 5.288288 4.842667 26 C 9.120810 9.131345 2.510309 10.486272 10.498652 27 C 8.067668 7.524263 2.483250 9.374596 8.902695 28 C 10.308926 10.119095 3.780646 11.667211 11.499407 29 C 9.385733 8.689205 3.762904 10.674525 10.056102 30 C 10.429290 9.923378 4.269876 11.754468 11.300957 31 C 11.776645 11.142504 5.705296 13.086854 12.509683 32 H 2.753432 3.844324 4.310441 3.981217 4.814152 33 H 4.137565 4.473235 3.609978 5.461308 5.725486 34 H 2.924513 4.163911 4.685049 4.205070 5.162253 35 H 4.573158 3.832832 4.106381 5.595524 4.991239 36 H 3.389148 2.998903 5.355539 4.175116 3.850431 37 H 4.567139 4.625705 4.322659 5.534449 5.580569 38 H 3.998044 2.878852 4.908501 5.047149 4.192691 39 H 3.350037 1.083006 6.583924 3.865787 2.146103 40 H 2.151686 3.865191 8.644953 1.082420 3.409506 41 H 3.838781 2.163384 8.899945 3.399324 1.083099 42 H 3.403215 4.637617 7.079725 4.051967 5.151367 43 H 7.569212 8.314964 2.211930 8.913804 9.571533 44 H 5.560411 4.719850 8.034834 6.055917 5.273248 45 H 9.259946 9.533223 2.740588 10.625847 10.873236 46 H 7.289233 6.552380 2.671270 8.554090 7.922542 47 H 11.249151 11.154623 4.655520 12.615051 12.532640 48 H 9.710400 8.759418 4.630188 10.945412 10.094109 21 22 23 24 25 21 C 0.000000 22 C 6.879716 0.000000 23 C 4.794258 8.841027 0.000000 24 C 7.831668 2.538568 9.780701 0.000000 25 C 2.090241 7.712174 5.337703 8.008289 0.000000 26 C 8.956329 3.033330 11.088179 1.400292 9.210060 27 C 7.899062 3.763337 9.717082 1.400087 7.713718 28 C 9.984857 4.413439 12.185816 2.421514 10.026697 29 C 9.045025 4.946591 10.946908 2.421522 8.666564 30 C 10.025987 5.209402 12.123474 2.794359 9.781367 31 C 11.256969 6.620915 13.394928 4.229802 10.860518 32 H 4.832047 4.222209 4.842537 5.693605 5.970142 33 H 3.240699 3.837320 6.111861 4.603658 3.883705 34 H 2.645462 4.506824 5.150957 5.941768 4.135717 35 H 6.340953 4.877893 5.741594 4.913152 6.511711 36 H 6.021098 5.792351 4.342333 6.410447 6.494741 37 H 6.910493 4.659010 5.957934 5.393345 7.551697 38 H 3.707476 5.653483 5.091711 5.580986 3.188967 39 H 4.605846 7.257931 3.369882 7.385676 4.197512 40 H 4.711243 8.512574 2.161110 9.970305 6.014902 41 H 5.593943 9.417497 2.143793 9.809658 5.321470 42 H 1.080347 6.925065 4.875350 8.200741 3.149627 43 H 7.618090 1.079845 9.810920 2.943214 8.516109 44 H 3.134324 8.550973 5.900635 8.600364 1.080344 45 H 9.173196 2.746521 11.342640 2.161853 9.651706 46 H 7.210046 4.023727 8.801606 2.145956 6.906183 47 H 10.885123 5.077514 13.182005 3.404453 10.989018 48 H 9.312364 5.884859 11.087671 3.404658 8.695660 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805044 6.145934 8.074117 7.524362 8.389761 33 H 5.744739 4.810674 6.817053 6.047974 6.947995 34 H 7.008029 6.345487 8.214011 7.654683 8.499806 35 H 6.208009 4.753274 7.158075 5.933577 7.041453 36 H 7.668585 6.415697 8.736031 7.653731 8.731091 37 H 6.494399 5.650618 7.607817 6.897245 7.785100 38 H 6.940084 5.166839 7.779489 6.241391 7.477346 39 H 8.778626 6.965433 9.658686 8.037778 9.330830 40 H 11.148104 10.201855 12.377756 11.529002 12.553613 41 H 11.191360 9.445585 12.119491 10.520484 11.815855 42 H 9.257203 8.434478 10.368245 9.638367 10.542310 43 H 2.931365 4.299549 4.260163 5.300612 5.284872 44 H 9.805610 8.155453 10.514839 8.988970 10.142688 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261743 3.316126 0.000000 34 H 9.863760 2.595879 1.778730 0.000000 35 H 8.290724 3.058536 4.274438 4.726637 0.000000 36 H 10.018359 2.494292 4.741462 4.533670 1.776111 37 H 9.103987 2.475914 4.896140 4.856741 1.774528 38 H 8.643474 4.034869 2.566634 3.477955 3.475484 39 H 10.481068 4.297682 4.508462 4.620043 3.511443 40 H 13.912671 4.513629 6.141316 4.679872 6.473339 41 H 12.961106 5.788882 6.573285 6.162817 5.545006 42 H 11.821731 4.754466 3.634866 2.541872 6.739239 43 H 6.625170 5.158061 4.668440 5.281202 5.936032 44 H 11.126434 6.907395 4.773586 5.187332 7.119397 45 H 4.584070 6.830937 6.002446 7.062414 6.641841 46 H 4.598855 5.583473 4.264745 5.810334 3.948709 47 H 2.674809 8.949360 7.732870 9.072822 8.159127 48 H 2.675666 8.055527 6.498018 8.157909 6.177771 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975366 4.812361 0.000000 39 H 3.135354 4.678219 2.401714 0.000000 40 H 4.986889 6.192087 6.023745 4.948128 0.000000 41 H 4.510857 6.278307 4.741086 2.495396 4.297308 42 H 6.247476 7.042233 4.523976 5.261199 4.306510 43 H 6.831428 5.626116 6.641815 8.315985 9.351579 44 H 7.182069 8.308154 3.713297 4.573603 6.813155 45 H 7.950681 6.658842 7.493781 9.290993 11.199998 46 H 5.620727 5.092383 4.207766 5.937771 9.433579 47 H 9.705374 8.495281 8.826153 10.719882 13.288433 48 H 7.922216 7.343380 6.295807 8.002687 11.857123 41 42 43 44 45 41 H 0.000000 42 H 6.049611 0.000000 43 H 10.460686 7.595442 0.000000 44 H 5.553263 4.165320 9.357850 0.000000 45 H 11.635335 9.351971 2.297322 10.328857 0.000000 46 H 8.421687 7.814532 4.764749 7.318256 4.294074 47 H 13.172891 11.222003 4.718018 11.487177 2.455936 48 H 10.455790 9.999477 6.316574 8.894811 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833374 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6015351762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5593962711 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 4.19D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 3450 3027. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000439 -0.000002900 -0.000001862 2 9 0.000000277 -0.000001897 -0.000000413 3 9 -0.000000225 0.000001536 0.000000160 4 8 -0.000000161 0.000001401 0.000000492 5 7 0.000000068 -0.000000893 0.000002469 6 7 -0.000000008 -0.000000145 -0.000001291 7 7 -0.000000204 0.000000260 0.000003350 8 7 0.000000135 -0.000000510 0.000004562 9 7 -0.000000204 0.000001697 -0.000000176 10 6 -0.000000036 0.000000195 0.000000086 11 6 0.000000056 -0.000000397 -0.000001472 12 6 0.000000180 -0.000001026 0.000001245 13 6 -0.000000079 0.000000567 0.000000142 14 6 -0.000000161 0.000000965 -0.000002512 15 6 0.000000077 -0.000000995 -0.000001480 16 6 0.000000064 -0.000000415 -0.000000187 17 6 -0.000000224 0.000001799 0.000000369 18 6 0.000000212 -0.000001224 -0.000001345 19 6 0.000000055 -0.000000186 -0.000000096 20 6 -0.000000308 0.000002272 0.000000369 21 6 0.000000430 -0.000001374 0.000003395 22 6 0.000000364 -0.000002666 -0.000001719 23 6 -0.000000193 0.000001220 0.000000167 24 6 0.000000048 -0.000000605 -0.000001141 25 6 0.000000012 0.000000497 0.000004407 26 6 0.000000189 -0.000001318 -0.000001430 27 6 -0.000000100 0.000000693 -0.000000578 28 6 0.000000122 -0.000000754 -0.000001240 29 6 -0.000000187 0.000001353 -0.000000313 30 6 -0.000000056 0.000000589 -0.000000647 31 6 -0.000000282 0.000001169 -0.000000344 32 1 0.000000131 -0.000001140 -0.000001845 33 1 0.000000172 -0.000001184 0.000001344 34 1 0.000000314 -0.000002129 0.000000800 35 1 -0.000000277 0.000001771 -0.000002233 36 1 -0.000000227 0.000001421 -0.000002548 37 1 -0.000000123 0.000000575 -0.000003636 38 1 -0.000000234 0.000001427 0.000001495 39 1 -0.000000403 0.000002708 0.000000540 40 1 0.000000131 -0.000001006 -0.000000320 41 1 -0.000000481 0.000003354 0.000000581 42 1 0.000000391 -0.000002371 0.000002963 43 1 0.000000502 -0.000003571 -0.000001808 44 1 -0.000000148 0.000001294 0.000005279 45 1 0.000000331 -0.000002423 -0.000001952 46 1 -0.000000192 0.000001343 -0.000000300 47 1 0.000000171 -0.000001375 -0.000001485 48 1 -0.000000357 0.000002400 0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005279 RMS 0.000001446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000074 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= -1.23D-11 DEPred=-3.48D-11 R= 3.53D-01 Trust test= 3.53D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00300 0.00353 0.00471 0.00541 0.00675 Eigenvalues --- 0.00973 0.01236 0.01414 0.01531 0.01782 Eigenvalues --- 0.01849 0.01941 0.02080 0.02099 0.02144 Eigenvalues --- 0.02161 0.02163 0.02194 0.02205 0.02212 Eigenvalues --- 0.02218 0.02223 0.02232 0.02249 0.02267 Eigenvalues --- 0.02277 0.02286 0.02322 0.02482 0.02517 Eigenvalues --- 0.02748 0.02889 0.03443 0.03936 0.04964 Eigenvalues --- 0.05361 0.05429 0.05619 0.05687 0.05770 Eigenvalues --- 0.05968 0.06292 0.06379 0.06553 0.08256 Eigenvalues --- 0.08631 0.08685 0.09363 0.12425 0.14421 Eigenvalues --- 0.14796 0.15390 0.15626 0.15872 0.15996 Eigenvalues --- 0.15999 0.16002 0.16005 0.16011 0.16028 Eigenvalues --- 0.16059 0.16112 0.16228 0.16370 0.17064 Eigenvalues --- 0.18132 0.19999 0.21988 0.22091 0.22772 Eigenvalues --- 0.23043 0.23292 0.23818 0.24098 0.24361 Eigenvalues --- 0.24594 0.24762 0.25000 0.25086 0.25237 Eigenvalues --- 0.25739 0.25977 0.26647 0.27822 0.28919 Eigenvalues --- 0.29534 0.29729 0.31598 0.32392 0.32700 Eigenvalues --- 0.33224 0.34078 0.34514 0.34542 0.34630 Eigenvalues --- 0.34672 0.34853 0.35075 0.35456 0.35487 Eigenvalues --- 0.35502 0.35573 0.35646 0.35674 0.35725 Eigenvalues --- 0.35942 0.36005 0.36073 0.36393 0.37337 Eigenvalues --- 0.40147 0.42176 0.42542 0.42815 0.43570 Eigenvalues --- 0.43813 0.44495 0.44894 0.46051 0.46482 Eigenvalues --- 0.46741 0.47272 0.47557 0.47881 0.48031 Eigenvalues --- 0.48359 0.49298 0.50600 0.51003 0.52257 Eigenvalues --- 0.52995 0.53613 0.55235 0.56524 0.61272 Eigenvalues --- 0.64582 0.67003 1.27965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.66471411D-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: 0.39003 0.60997 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 -0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 -0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 -0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 -0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 -0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 -0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 -0.00000 0.00000 0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 0.00000 0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.279957D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758882 -1.708910 2.595355 2 9 0 -3.549895 -0.981836 1.771371 3 9 0 -6.992984 -0.952885 -1.393254 4 8 0 -0.814898 0.231185 -1.270381 5 7 0 -2.111711 2.017692 0.699424 6 7 0 1.553702 -1.055952 0.250849 7 7 0 -1.843994 2.724635 -0.423040 8 7 0 -3.651438 3.571111 0.626999 9 7 0 8.626120 1.001763 -1.667464 10 6 0 -1.512630 -0.224620 -0.138035 11 6 0 -0.879760 -1.584684 0.284817 12 6 0 -1.359963 0.815566 0.999477 13 6 0 -2.998400 -0.432618 -0.467550 14 6 0 -0.817430 -2.562700 -0.892881 15 6 0 0.487344 -1.413752 0.896250 16 6 0 -3.943222 -0.796295 0.490270 17 6 0 -3.470658 -0.255263 -1.767949 18 6 0 2.655980 -0.987377 1.076713 19 6 0 -5.286859 -0.977059 0.213095 20 6 0 -4.810295 -0.426566 -2.099263 21 6 0 -3.195457 2.528533 1.301673 22 6 0 2.413454 -1.305298 2.384411 23 6 0 -5.696586 -0.784497 -1.096932 24 6 0 3.950451 -0.574595 0.500787 25 6 0 -2.794210 3.643728 -0.420085 26 6 0 5.148897 -0.723956 1.209474 27 6 0 3.985162 -0.018189 -0.783523 28 6 0 6.353252 -0.318241 0.657520 29 6 0 5.184379 0.389002 -1.346556 30 6 0 6.374165 0.241675 -0.625162 31 6 0 7.619612 0.661846 -1.202064 32 1 0 -1.533299 -2.001981 1.055945 33 1 0 -0.304776 1.077912 1.097309 34 1 0 -1.724087 0.427693 1.949747 35 1 0 -0.155900 -2.177038 -1.669265 36 1 0 -1.812408 -2.713211 -1.318449 37 1 0 -0.436382 -3.529183 -0.554822 38 1 0 -1.006739 1.179318 -1.369388 39 1 0 -2.756421 0.018018 -2.534816 40 1 0 -5.984389 -1.255915 0.992405 41 1 0 -5.164711 -0.286490 -3.113104 42 1 0 -3.603657 2.118403 2.213986 43 1 0 3.097930 -1.312068 3.219583 44 1 0 -2.863454 4.390507 -1.197690 45 1 0 5.150322 -1.171925 2.196993 46 1 0 3.058050 0.092294 -1.333335 47 1 0 7.277063 -0.438535 1.211735 48 1 0 5.203449 0.821576 -2.340411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446700 0.000000 3 F 8.750542 4.676596 0.000000 4 O 4.602681 4.266601 6.291730 0.000000 5 N 5.071728 3.494941 6.085265 2.958626 0.000000 6 N 2.560235 5.325803 8.703995 3.095339 4.804556 7 N 5.961710 4.632867 6.401372 2.827423 1.353280 8 N 7.155695 4.695660 5.976109 4.775052 2.188404 9 N 9.349482 12.806857 15.743323 9.480732 11.042431 10 C 3.851533 2.893036 5.669234 1.405986 2.467428 11 C 2.835342 3.114946 6.370761 2.391700 3.829715 12 C 3.661872 2.936371 6.370518 2.406419 1.449229 13 C 5.012731 2.370349 4.133316 2.419268 2.855182 14 C 3.921927 4.130828 6.401511 2.819274 5.019023 15 C 1.745797 4.153515 7.836424 3.015948 4.309134 16 C 5.232019 1.352905 3.587928 3.733901 3.364031 17 C 6.248241 3.613997 3.610243 2.745408 3.619529 18 C 2.534929 6.244634 9.960142 4.363569 5.648333 19 C 6.539247 2.333515 2.343459 4.864051 4.391653 20 C 7.395916 4.108375 2.353634 4.133144 4.592320 21 C 5.938546 3.559344 5.814130 4.190505 1.340958 22 C 1.716103 6.003497 10.142782 5.112782 5.861618 23 C 7.494037 3.588090 1.340451 4.989246 4.891880 24 C 3.982462 7.618098 11.112572 5.147317 6.596152 25 C 7.097047 5.173913 6.301239 4.035608 2.088803 26 C 4.707763 8.720734 12.419817 6.529075 7.777738 27 C 4.968324 8.014560 11.034723 4.831127 6.596651 28 C 6.081623 9.987659 13.517783 7.443188 8.781454 29 C 6.286885 9.374870 12.251163 6.001835 7.750586 30 C 6.760763 10.282378 13.442380 7.217966 8.770339 31 C 8.192099 11.674797 14.702784 8.445773 10.007628 32 H 2.776646 2.370483 6.075141 3.303774 4.076694 33 H 3.337947 3.902271 7.420186 2.565760 2.075214 34 H 3.338714 2.313474 6.390847 3.351786 2.059529 35 H 4.386679 4.978522 6.951291 2.528423 5.199197 36 H 4.789365 3.945061 5.471993 3.109149 5.151975 37 H 3.829578 4.646947 7.094315 3.846514 5.928549 38 H 5.213297 4.582859 6.354682 0.972400 2.490746 39 H 6.454324 4.491387 4.493804 2.326746 3.856768 40 H 6.945959 2.570733 2.607769 5.835692 5.079368 41 H 8.348576 5.191265 2.597027 4.752314 5.400503 42 H 5.815970 3.132136 5.825163 4.845574 2.128366 43 H 2.453220 6.811750 11.101072 6.152368 6.676740 44 H 8.044339 6.176454 6.755967 4.637006 3.129602 45 H 4.442048 8.712695 12.664822 7.040969 8.071771 46 H 4.895419 7.379559 10.105408 3.875948 5.879260 47 H 6.783431 10.855016 14.514983 8.490539 9.718260 48 H 7.107694 9.837686 12.361180 6.141174 8.011420 6 7 8 9 10 6 N 0.000000 7 N 5.127504 0.000000 8 N 6.974573 2.255207 0.000000 9 N 7.611387 10.683640 12.751648 0.000000 10 C 3.200739 2.981465 4.423500 10.326539 0.000000 11 C 2.490471 4.472251 5.863574 10.043050 1.558557 12 C 3.542945 2.429482 3.603141 10.337751 1.548944 13 C 4.650406 3.361975 4.201706 11.773984 1.536020 14 C 3.033261 5.406523 6.925696 10.123537 2.553373 15 C 1.296797 4.929696 6.484664 8.868315 2.546307 16 C 5.508258 4.199743 4.379277 12.879331 2.574754 17 C 5.473649 3.651658 4.517697 12.162328 2.547828 18 C 1.379048 6.023126 7.795227 6.865111 4.408483 19 C 6.841120 5.095147 4.850955 14.178266 3.864487 20 C 6.813193 4.640984 4.975628 13.519016 3.842107 21 C 6.042125 2.199896 1.322903 12.283993 3.533344 22 C 2.313750 6.499846 7.978144 7.767717 4.790067 23 C 7.379490 5.254579 5.111349 14.444934 4.328791 24 C 2.457353 6.731565 8.659765 5.389628 5.511428 25 C 6.437505 1.321988 1.355175 11.788124 4.084864 26 C 3.735587 7.966078 9.809830 4.831765 6.814768 27 C 2.838816 6.452293 8.555133 4.833233 5.539403 28 C 4.872913 8.810309 10.734142 3.509115 7.906565 29 C 4.221541 7.463651 9.596478 3.510561 6.832787 30 C 5.068342 8.587437 10.637939 2.595271 7.915570 31 C 6.469702 9.717088 11.783287 1.159827 9.236656 32 H 3.327570 4.962340 5.977446 10.938611 2.141267 33 H 2.953609 2.718887 4.199688 9.349367 2.163695 34 H 3.978863 3.304609 3.917324 10.979096 2.197513 35 H 2.804712 5.331898 7.108645 9.339628 2.827953 36 H 4.066927 5.511163 6.830776 11.085383 2.770619 37 H 3.275120 6.411628 7.883366 10.192957 3.500308 38 H 3.765296 1.996139 4.086645 9.639105 1.934735 39 H 5.243138 3.552167 4.839689 11.457848 2.711171 40 H 7.577117 5.915330 5.373673 15.021284 4.726319 41 H 7.552835 5.227856 5.582065 13.926108 4.710897 42 H 6.366222 3.227667 2.152016 12.879440 3.923538 43 H 3.356132 7.347536 8.724729 7.732912 5.806324 44 H 7.160547 2.101074 2.149841 11.988102 4.924123 45 H 4.091039 8.424263 10.120881 5.633837 7.123529 46 H 2.468030 5.638075 7.807836 5.651741 4.735007 47 H 5.836212 9.791415 11.655526 3.490587 8.895298 48 H 4.853904 7.547476 9.735219 3.492850 7.144977 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526252 2.528756 0.000000 14 C 1.532115 3.909993 3.078115 0.000000 15 C 1.507329 2.897077 3.869495 2.494696 0.000000 16 C 3.169947 3.087170 1.393689 3.847579 4.491769 17 C 3.562858 3.641477 1.394819 3.623483 4.909769 18 C 3.672238 4.402768 5.887658 4.292496 2.217508 19 C 4.449368 4.387758 2.448824 4.869624 5.830852 20 C 4.740694 4.801029 2.438337 4.686298 6.165437 21 C 4.828561 2.528758 3.455053 6.032556 5.410084 22 C 3.915560 4.544753 6.179273 4.770778 2.436449 23 C 5.074578 5.075572 2.792874 5.197096 6.527613 24 C 4.939419 5.511963 7.017433 5.350473 3.585204 25 C 5.612334 3.474294 4.081733 6.530769 6.170854 26 C 6.159590 6.691747 8.323205 6.587711 4.722711 27 C 5.221371 5.696015 7.002980 5.436118 4.123586 28 C 7.352499 7.803597 9.419780 7.672028 5.972102 29 C 6.582597 6.965216 8.270767 6.703735 5.508378 30 C 7.535454 7.923732 9.398111 7.723679 6.301570 31 C 8.916111 9.246792 10.699511 9.037531 7.718825 32 H 1.093567 2.823438 2.632576 2.150535 2.110572 33 H 2.842563 1.091703 3.462094 4.180637 2.622264 34 H 2.744911 1.089057 2.864844 4.224336 3.064507 35 H 2.166401 4.186601 3.544986 1.090471 2.752860 36 H 2.171145 4.246146 2.707714 1.092585 3.447078 37 H 2.163945 4.705921 4.019984 1.092507 2.726524 38 H 3.223697 2.422520 2.716314 3.776982 3.753587 39 H 3.747111 3.882963 2.129605 3.621566 4.933984 40 H 5.163914 5.067189 3.424239 5.653269 6.474372 41 H 5.620674 5.709987 3.422457 5.386035 7.020781 42 H 4.985394 2.864713 3.750290 6.271236 5.563168 43 H 4.950675 5.415580 7.178692 5.814334 3.496194 44 H 6.468058 4.457379 4.879943 7.254392 7.021528 45 H 6.339453 6.911437 8.605117 6.862626 4.847037 46 H 4.575699 5.048165 6.140497 4.718298 3.721257 47 H 8.288944 8.730179 10.411780 8.629154 6.866648 48 H 7.048924 7.364323 8.505935 7.056886 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627963 6.794393 0.000000 19 C 1.383786 2.782825 7.989658 0.000000 20 C 2.755757 1.390590 8.133055 2.424285 0.000000 21 C 3.503143 4.153051 6.830193 4.224706 4.786092 22 C 6.652382 7.277873 1.367467 8.007321 8.547400 23 C 2.365087 2.384347 8.633148 1.386047 1.385025 24 C 7.896793 7.766723 1.475716 9.250549 9.139630 25 C 4.675766 4.180484 7.306990 5.288279 4.842679 26 C 9.120806 9.131344 2.510309 10.486269 10.498651 27 C 8.067668 7.524263 2.483250 9.374596 8.902696 28 C 10.308922 10.119094 3.780646 11.667208 11.499407 29 C 9.385731 8.689206 3.762905 10.674524 10.056103 30 C 10.429287 9.923378 4.269876 11.754466 11.300958 31 C 11.776642 11.142504 5.705296 13.086851 12.509683 32 H 2.753433 3.844315 4.310442 3.981215 4.814143 33 H 4.137564 4.473238 3.609975 5.461309 5.725489 34 H 2.924514 4.163917 4.685039 4.205073 5.162260 35 H 4.573166 3.832829 4.106381 5.595531 4.991236 36 H 3.389159 2.998892 5.355539 4.175124 3.850421 37 H 4.567146 4.625696 4.322660 5.534453 5.580559 38 H 3.998038 2.878848 4.908512 5.047142 4.192686 39 H 3.350037 1.083006 6.583923 3.865787 2.146103 40 H 2.151686 3.865191 8.644952 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403229 4.637648 7.079711 4.051989 5.151404 43 H 7.569213 8.314965 2.211930 8.913803 9.571533 44 H 5.560398 4.719858 8.034842 6.055903 5.273255 45 H 9.259942 9.533222 2.740589 10.625844 10.873236 46 H 7.289234 6.552382 2.671270 8.554091 7.922544 47 H 11.249146 11.154622 4.655520 12.615047 12.532640 48 H 9.710399 8.759419 4.630188 10.945412 10.094110 21 22 23 24 25 21 C 0.000000 22 C 6.879714 0.000000 23 C 4.794280 8.841026 0.000000 24 C 7.831656 2.538568 9.780700 0.000000 25 C 2.090241 7.712186 5.337704 8.008290 0.000000 26 C 8.956307 3.033328 11.088177 1.400292 9.210053 27 C 7.899058 3.763339 9.717082 1.400087 7.713728 28 C 9.984833 4.413438 12.185815 2.421515 10.026688 29 C 9.045018 4.946593 10.946908 2.421522 8.666572 30 C 10.025970 5.209403 12.123474 2.794359 9.781365 31 C 11.256951 6.620916 13.394927 4.229802 10.860515 32 H 4.832050 4.222209 4.842531 5.693606 5.970141 33 H 3.240695 3.837329 6.111863 4.603648 3.883706 34 H 2.645461 4.506821 5.150962 5.941755 4.135717 35 H 6.340961 4.877889 5.741597 4.913153 6.511716 36 H 6.021108 5.792349 4.342332 6.410448 6.494742 37 H 6.910499 4.659005 5.957930 5.393348 7.551699 38 H 3.707483 5.653499 5.091705 5.580995 3.188972 39 H 4.605875 7.257932 3.369883 7.385676 4.197533 40 H 4.711246 8.512573 2.161110 9.970303 6.014888 41 H 5.593976 9.417496 2.143793 9.809658 5.321489 42 H 1.080347 6.925056 4.875383 8.200722 3.149627 43 H 7.618091 1.079845 9.810919 2.943215 8.516126 44 H 3.134324 8.550988 5.900631 8.600370 1.080344 45 H 9.173168 2.746517 11.342639 2.161853 9.651693 46 H 7.210054 4.023730 8.801608 2.145956 6.906203 47 H 10.885093 5.077512 13.182003 3.404453 10.989005 48 H 9.312363 5.884862 11.087672 3.404658 8.695673 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805046 6.145932 8.074119 7.524360 8.389761 33 H 5.744724 4.810668 6.817037 6.047966 6.947981 34 H 7.008010 6.345478 8.213992 7.654672 8.499790 35 H 6.208016 4.753269 7.158081 5.933573 7.041454 36 H 7.668591 6.415692 8.736037 7.653727 8.731092 37 H 6.494411 5.650613 7.607828 6.897243 7.785105 38 H 6.940089 5.166849 7.779493 6.241399 7.477352 39 H 8.778627 6.965434 9.658686 8.037779 9.330831 40 H 11.148101 10.201854 12.377753 11.529001 12.553611 41 H 11.191361 9.445586 12.119491 10.520486 11.815856 42 H 9.257173 8.434468 10.368213 9.638353 10.542286 43 H 2.931362 4.299554 4.260162 5.300616 5.284874 44 H 9.805607 8.155469 10.514836 8.988983 10.142691 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261728 3.316130 0.000000 34 H 9.863744 2.595880 1.778730 0.000000 35 H 8.290725 3.058536 4.274435 4.726635 0.000000 36 H 10.018361 2.494293 4.741461 4.533672 1.776111 37 H 9.103992 2.475913 4.896140 4.856740 1.774528 38 H 8.643477 4.034869 2.566637 3.477957 3.475483 39 H 10.481069 4.297672 4.508466 4.620049 3.511433 40 H 13.912668 4.513630 6.141316 4.679873 6.473348 41 H 12.961108 5.788871 6.573289 6.162825 5.545000 42 H 11.821705 4.754472 3.634860 2.541871 6.739249 43 H 6.625172 5.158060 4.668454 5.281202 5.936027 44 H 11.126437 6.907393 4.773587 5.187332 7.119401 45 H 4.584070 6.830942 6.002430 7.062393 6.641852 46 H 4.598855 5.583469 4.264747 5.810332 3.948695 47 H 2.674809 8.949363 7.732851 9.072800 8.159136 48 H 2.675666 8.055524 6.498012 8.157901 6.177762 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975360 4.812360 0.000000 39 H 3.135335 4.678204 2.401714 0.000000 40 H 4.986901 6.192095 6.023738 4.948128 0.000000 41 H 4.510842 6.278292 4.741083 2.495396 4.297308 42 H 6.247492 7.042241 4.523984 5.261230 4.306526 43 H 6.831424 5.626108 6.641834 8.315988 9.351577 44 H 7.182067 8.308155 3.713301 4.573622 6.813137 45 H 7.950692 6.658860 7.493785 9.290994 11.199994 46 H 5.620716 5.092370 4.207782 5.937773 9.433580 47 H 9.705383 8.495296 8.826155 10.719883 13.288428 48 H 7.922208 7.343373 6.295816 8.002689 11.857122 41 42 43 44 45 41 H 0.000000 42 H 6.049652 0.000000 43 H 10.460686 7.595434 0.000000 44 H 5.553277 4.165320 9.357871 0.000000 45 H 11.635335 9.351935 2.297312 10.328849 0.000000 46 H 8.421689 7.814534 4.764755 7.318281 4.294074 47 H 13.172891 11.221965 4.718015 11.487169 2.455936 48 H 10.455792 9.999470 6.316579 8.894830 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833369 0.0627953 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6012964680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5591575900 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1288 220. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3450 3027. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000389 -0.000002851 -0.000001857 2 9 0.000000284 -0.000001932 -0.000000383 3 9 -0.000000197 0.000001542 0.000000167 4 8 -0.000000203 0.000001333 0.000000492 5 7 0.000000081 -0.000000682 0.000002594 6 7 0.000000028 -0.000000366 -0.000001276 7 7 0.000000090 0.000000596 0.000003306 8 7 0.000000172 -0.000000741 0.000004578 9 7 -0.000000297 0.000001668 -0.000000153 10 6 0.000000009 0.000000124 0.000000041 11 6 0.000000032 -0.000000302 -0.000001460 12 6 0.000000192 -0.000001119 0.000001175 13 6 -0.000000043 0.000000513 0.000000095 14 6 -0.000000156 0.000000942 -0.000002543 15 6 0.000000165 -0.000000969 -0.000001499 16 6 0.000000047 -0.000000517 -0.000000132 17 6 -0.000000301 0.000001933 0.000000342 18 6 0.000000142 -0.000001211 -0.000001416 19 6 0.000000032 -0.000000222 -0.000000118 20 6 -0.000000330 0.000002296 0.000000397 21 6 0.000000106 -0.000001396 0.000003360 22 6 0.000000342 -0.000002606 -0.000001661 23 6 -0.000000199 0.000001237 0.000000116 24 6 0.000000100 -0.000000615 -0.000001127 25 6 -0.000000024 0.000000355 0.000004413 26 6 0.000000180 -0.000001388 -0.000001493 27 6 -0.000000121 0.000000781 -0.000000543 28 6 0.000000085 -0.000000853 -0.000001186 29 6 -0.000000249 0.000001392 -0.000000310 30 6 -0.000000150 0.000000568 -0.000000622 31 6 -0.000000023 0.000001231 -0.000000433 32 1 0.000000145 -0.000001142 -0.000001812 33 1 0.000000190 -0.000001202 0.000001310 34 1 0.000000307 -0.000002118 0.000000837 35 1 -0.000000283 0.000001772 -0.000002216 36 1 -0.000000233 0.000001413 -0.000002543 37 1 -0.000000121 0.000000573 -0.000003634 38 1 -0.000000198 0.000001466 0.000001547 39 1 -0.000000392 0.000002741 0.000000544 40 1 0.000000147 -0.000001046 -0.000000322 41 1 -0.000000484 0.000003398 0.000000606 42 1 0.000000375 -0.000002373 0.000002928 43 1 0.000000489 -0.000003516 -0.000001787 44 1 -0.000000128 0.000001299 0.000005281 45 1 0.000000347 -0.000002445 -0.000001985 46 1 -0.000000204 0.000001396 -0.000000273 47 1 0.000000207 -0.000001418 -0.000001514 48 1 -0.000000346 0.000002462 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005281 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000033 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= 4.55D-12 DEPred=-4.28D-11 R=-1.06D-01 Trust test=-1.06D-01 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00300 0.00353 0.00471 0.00541 0.00675 Eigenvalues --- 0.00973 0.01236 0.01414 0.01531 0.01782 Eigenvalues --- 0.01849 0.01941 0.02080 0.02099 0.02144 Eigenvalues --- 0.02161 0.02163 0.02194 0.02205 0.02212 Eigenvalues --- 0.02218 0.02223 0.02232 0.02249 0.02267 Eigenvalues --- 0.02277 0.02286 0.02322 0.02482 0.02517 Eigenvalues --- 0.02748 0.02889 0.03443 0.03936 0.04964 Eigenvalues --- 0.05361 0.05429 0.05619 0.05687 0.05770 Eigenvalues --- 0.05968 0.06292 0.06379 0.06553 0.08256 Eigenvalues --- 0.08631 0.08685 0.09363 0.12425 0.14421 Eigenvalues --- 0.14796 0.15390 0.15626 0.15872 0.15996 Eigenvalues --- 0.15999 0.16002 0.16005 0.16011 0.16028 Eigenvalues --- 0.16059 0.16112 0.16228 0.16370 0.17064 Eigenvalues --- 0.18132 0.19999 0.21988 0.22091 0.22772 Eigenvalues --- 0.23043 0.23292 0.23818 0.24098 0.24361 Eigenvalues --- 0.24594 0.24762 0.25000 0.25086 0.25237 Eigenvalues --- 0.25739 0.25977 0.26647 0.27822 0.28919 Eigenvalues --- 0.29534 0.29729 0.31598 0.32392 0.32700 Eigenvalues --- 0.33224 0.34078 0.34514 0.34542 0.34630 Eigenvalues --- 0.34672 0.34853 0.35075 0.35456 0.35487 Eigenvalues --- 0.35502 0.35573 0.35646 0.35674 0.35725 Eigenvalues --- 0.35942 0.36005 0.36073 0.36393 0.37337 Eigenvalues --- 0.40147 0.42176 0.42542 0.42815 0.43570 Eigenvalues --- 0.43813 0.44495 0.44894 0.46051 0.46482 Eigenvalues --- 0.46741 0.47272 0.47557 0.47881 0.48031 Eigenvalues --- 0.48359 0.49298 0.50600 0.51003 0.52257 Eigenvalues --- 0.52995 0.53613 0.55235 0.56524 0.61272 Eigenvalues --- 0.64582 0.67003 1.27965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-2.26657251D-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= 2.99938856D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 -0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 -0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 -0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 0.00000 0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 0.00000 0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 -0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 -0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 0.00000 0.00000 0.00000 1.87569 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-0.00000 -3.13027 D102 0.02489 -0.00000 0.00000 0.00000 0.00000 0.02490 D103 0.00963 -0.00000 0.00000 -0.00000 -0.00000 0.00963 D104 -3.11839 0.00000 0.00000 0.00000 0.00000 -3.11839 D105 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D106 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D107 -0.00762 0.00000 0.00000 -0.00000 -0.00000 -0.00762 D108 3.13607 0.00000 0.00000 -0.00000 -0.00000 3.13607 D109 -0.00514 0.00000 0.00000 0.00000 0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D111 3.12309 -0.00000 0.00000 -0.00000 -0.00000 3.12309 D112 -0.01174 -0.00000 0.00000 -0.00000 -0.00000 -0.01174 D113 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D116 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.667714D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758885 -1.708891 2.595364 2 9 0 -3.549895 -0.981862 1.771367 3 9 0 -6.992980 -0.952888 -1.393262 4 8 0 -0.814895 0.231188 -1.270372 5 7 0 -2.111719 2.017694 0.699426 6 7 0 1.553704 -1.055949 0.250853 7 7 0 -1.843987 2.724641 -0.423032 8 7 0 -3.651455 3.571102 0.626978 9 7 0 8.626123 1.001743 -1.667478 10 6 0 -1.512631 -0.224619 -0.138028 11 6 0 -0.879758 -1.584680 0.284826 12 6 0 -1.359972 0.815568 0.999485 13 6 0 -2.998399 -0.432619 -0.467548 14 6 0 -0.817427 -2.562698 -0.892871 15 6 0 0.487347 -1.413744 0.896257 16 6 0 -3.943221 -0.796310 0.490267 17 6 0 -3.470656 -0.255251 -1.767945 18 6 0 2.655982 -0.987369 1.076716 19 6 0 -5.286857 -0.977075 0.213088 20 6 0 -4.810292 -0.426554 -2.099263 21 6 0 -3.195479 2.528526 1.301657 22 6 0 2.413458 -1.305281 2.384417 23 6 0 -5.696583 -0.784499 -1.096937 24 6 0 3.950454 -0.574593 0.500786 25 6 0 -2.794209 3.643728 -0.420091 26 6 0 5.148902 -0.723972 1.209465 27 6 0 3.985161 -0.018175 -0.783518 28 6 0 6.353258 -0.318262 0.657508 29 6 0 5.184379 0.389011 -1.346554 30 6 0 6.374168 0.241666 -0.625169 31 6 0 7.619615 0.661831 -1.202075 32 1 0 -1.533295 -2.001977 1.055955 33 1 0 -0.304786 1.077915 1.097324 34 1 0 -1.724102 0.427694 1.949752 35 1 0 -0.155899 -2.177037 -1.669256 36 1 0 -1.812405 -2.713212 -1.318437 37 1 0 -0.436377 -3.529180 -0.554810 38 1 0 -1.006732 1.179323 -1.369376 39 1 0 -2.756420 0.018042 -2.534809 40 1 0 -5.984387 -1.255943 0.992394 41 1 0 -5.164708 -0.286467 -3.113102 42 1 0 -3.603692 2.118390 2.213962 43 1 0 3.097933 -1.312044 3.219588 44 1 0 -2.863445 4.390508 -1.197696 45 1 0 5.150329 -1.171951 2.196979 46 1 0 3.058047 0.092323 -1.333324 47 1 0 7.277071 -0.438570 1.211715 48 1 0 5.203447 0.821595 -2.340405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446698 0.000000 3 F 8.750548 4.676596 0.000000 4 O 4.602674 4.266601 6.291730 0.000000 5 N 5.071723 3.494960 6.085262 2.958624 0.000000 6 N 2.560235 5.325802 8.703996 3.095337 4.804562 7 N 5.961699 4.632890 6.401382 2.827423 1.353280 8 N 7.155695 4.695681 5.976090 4.775042 2.188404 9 N 9.349482 12.806864 15.743322 9.480732 11.042447 10 C 3.851530 2.893035 5.669234 1.405986 2.467428 11 C 2.835342 3.114936 6.370763 2.391699 3.829715 12 C 3.661868 2.936379 6.370515 2.406420 1.449229 13 C 5.012732 2.370349 4.133316 2.419268 2.855182 14 C 3.921930 4.130809 6.401510 2.819276 5.019023 15 C 1.745798 4.153512 7.836426 3.015944 4.309136 16 C 5.232020 1.352905 3.587928 3.733902 3.364040 17 C 6.248244 3.613997 3.610243 2.745408 3.619518 18 C 2.534929 6.244636 9.960143 4.363565 5.648338 19 C 6.539250 2.333515 2.343459 4.864052 4.391659 20 C 7.395921 4.108375 2.353634 4.133144 4.592310 21 C 5.938549 3.559362 5.814107 4.190498 1.340958 22 C 1.716104 6.003499 10.142786 5.112776 5.861619 23 C 7.494041 3.588090 1.340451 4.989246 4.891877 24 C 3.982462 7.618102 11.112573 5.147314 6.596162 25 C 7.097039 5.173937 6.301239 4.035602 2.088803 26 C 4.707764 8.720740 12.419819 6.529074 7.777756 27 C 4.968323 8.014562 11.034721 4.831123 6.596653 28 C 6.081624 9.987666 13.517783 7.443187 8.781473 29 C 6.286884 9.374874 12.251161 6.001833 7.750592 30 C 6.760762 10.282384 13.442380 7.217965 8.770353 31 C 8.192099 11.674804 14.702783 8.445773 10.007644 32 H 2.776647 2.370469 6.075147 3.303774 4.076695 33 H 3.337935 3.902275 7.420183 2.565764 2.075214 34 H 3.338718 2.313480 6.390839 3.351786 2.059529 35 H 4.386682 4.978507 6.951287 2.528425 5.199197 36 H 4.789367 3.945038 5.471992 3.109153 5.151974 37 H 3.829583 4.646926 7.094316 3.846515 5.928549 38 H 5.213285 4.582866 6.354688 0.972400 2.490743 39 H 6.454327 4.491387 4.493804 2.326746 3.856750 40 H 6.945962 2.570733 2.607769 5.835693 5.079379 41 H 8.348582 5.191265 2.597027 4.752314 5.400488 42 H 5.815980 3.132148 5.825126 4.845565 2.128366 43 H 2.453221 6.811754 11.101077 6.152360 6.676739 44 H 8.044329 6.176480 6.755975 4.637001 3.129602 45 H 4.442049 8.712702 12.664824 7.040968 8.071793 46 H 4.895417 7.379558 10.105405 3.875943 5.879252 47 H 6.783432 10.855025 14.514985 8.490539 9.718284 48 H 7.107694 9.837688 12.361177 6.141172 8.011421 6 7 8 9 10 6 N 0.000000 7 N 5.127503 0.000000 8 N 6.974579 2.255207 0.000000 9 N 7.611387 10.683643 12.751669 0.000000 10 C 3.200741 2.981469 4.423494 10.326544 0.000000 11 C 2.490471 4.472253 5.863571 10.043050 1.558557 12 C 3.542955 2.429482 3.603141 10.337768 1.548945 13 C 4.650407 3.361984 4.201696 11.773986 1.536020 14 C 3.033259 5.406526 6.925688 10.123532 2.553373 15 C 1.296797 4.929693 6.484665 8.868315 2.546306 16 C 5.508258 4.199761 4.379281 12.879335 2.574753 17 C 5.473651 3.651657 4.517667 12.162327 2.547829 18 C 1.379048 6.023121 7.795235 6.865111 4.408483 19 C 6.841120 5.095165 4.850955 14.178268 3.864487 20 C 6.813195 4.640985 4.975595 13.519014 3.842108 21 C 6.042134 2.199896 1.322903 12.284019 3.533338 22 C 2.313750 6.499836 7.978149 7.767717 4.790065 23 C 7.379491 5.254589 5.111330 14.444934 4.328791 24 C 2.457353 6.731562 8.659777 5.389628 5.511430 25 C 6.437505 1.321988 1.355175 11.788132 4.084863 26 C 3.735585 7.966083 9.809854 4.831766 6.814772 27 C 2.838818 6.452283 8.555134 4.833233 5.539404 28 C 4.872912 8.810315 10.734168 3.509116 7.906570 29 C 4.221542 7.463644 9.596483 3.510561 6.832789 30 C 5.068342 8.587438 10.637957 2.595271 7.915574 31 C 6.469702 9.717091 11.783307 1.159827 9.236661 32 H 3.327570 4.962343 5.977443 10.938611 2.141267 33 H 2.953621 2.718883 4.199690 9.349389 2.163696 34 H 3.978878 3.304609 3.917324 10.979119 2.197512 35 H 2.804710 5.331900 7.108636 9.339623 2.827952 36 H 4.066925 5.511170 6.830765 11.085378 2.770619 37 H 3.275116 6.411631 7.883359 10.192949 3.500308 38 H 3.765291 1.996138 4.086636 9.639103 1.934735 39 H 5.243141 3.552156 4.839651 11.457845 2.711172 40 H 7.577116 5.915352 5.373683 15.021287 4.726319 41 H 7.552837 5.227852 5.582022 13.926103 4.710898 42 H 6.366236 3.227668 2.152016 12.879474 3.923530 43 H 3.356132 7.347522 8.724734 7.732911 5.806323 44 H 7.160544 2.101074 2.149842 11.988102 4.924123 45 H 4.091036 8.424271 10.120912 5.633837 7.123533 46 H 2.468034 5.638055 7.807823 5.651741 4.735006 47 H 5.836210 9.791425 11.655560 3.490588 8.895304 48 H 4.853907 7.547465 9.735216 3.492850 7.144978 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909993 3.078113 0.000000 15 C 1.507329 2.897080 3.869496 2.494696 0.000000 16 C 3.169943 3.087172 1.393689 3.847569 4.491768 17 C 3.562865 3.641471 1.394819 3.623492 4.909773 18 C 3.672238 4.402776 5.887659 4.292494 2.217508 19 C 4.449366 4.387758 2.448824 4.869615 5.830852 20 C 4.740700 4.801022 2.438337 4.686306 6.165441 21 C 4.828558 2.528758 3.455040 6.032549 5.410087 22 C 3.915560 4.544756 6.179274 4.770778 2.436449 23 C 5.074580 5.075569 2.792874 5.197095 6.527616 24 C 4.939419 5.511975 7.017435 5.350470 3.585204 25 C 5.612333 3.474294 4.081733 6.530766 6.170851 26 C 6.159587 6.691765 8.323207 6.587702 4.722709 27 C 5.221373 5.696023 7.002979 5.436121 4.123587 28 C 7.352497 7.803616 9.419783 7.672020 5.972101 29 C 6.582599 6.965226 8.270767 6.703737 5.508379 30 C 7.535454 7.923747 9.398112 7.723675 6.301570 31 C 8.916111 9.246809 10.699513 9.037526 7.718825 32 H 1.093567 2.823436 2.632580 2.150534 2.110572 33 H 2.842562 1.091703 3.462093 4.180639 2.622264 34 H 2.744913 1.089057 2.864841 4.224336 3.064515 35 H 2.166401 4.186604 3.544983 1.090471 2.752860 36 H 2.171145 4.246145 2.707711 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223696 2.422518 2.716319 3.776985 3.753580 39 H 3.747121 3.882956 2.129605 3.621584 4.933989 40 H 5.163909 5.067191 3.424239 5.653256 6.474371 41 H 5.620682 5.709980 3.422457 5.386047 7.020786 42 H 4.985390 2.864713 3.750270 6.271226 5.563175 43 H 4.950675 5.415580 7.178693 5.814336 3.496194 44 H 6.468056 4.457379 4.879947 7.254390 7.021523 45 H 6.339450 6.911457 8.605120 6.862613 4.847035 46 H 4.575703 5.048165 6.140495 4.718308 3.721259 47 H 8.288941 8.730201 10.411784 8.629142 6.866646 48 H 7.048927 7.364330 8.505935 7.056891 6.141199 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627964 6.794394 0.000000 19 C 1.383786 2.782825 7.989660 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503142 4.153022 6.830206 4.224699 4.786060 22 C 6.652384 7.277875 1.367467 8.007324 8.547403 23 C 2.365087 2.384347 8.633150 1.386047 1.385025 24 C 7.896795 7.766724 1.475716 9.250550 9.139630 25 C 4.675780 4.180469 7.306988 5.288292 4.842665 26 C 9.120810 9.131345 2.510309 10.486272 10.498652 27 C 8.067668 7.524262 2.483249 9.374596 8.902694 28 C 10.308927 10.119094 3.780646 11.667211 11.499407 29 C 9.385732 8.689204 3.762904 10.674524 10.056101 30 C 10.429290 9.923377 4.269876 11.754468 11.300956 31 C 11.776645 11.142503 5.705296 13.086853 12.509681 32 H 2.753430 3.844325 4.310442 3.981215 4.814153 33 H 4.137565 4.473235 3.609983 5.461309 5.725485 34 H 2.924512 4.163909 4.685055 4.205069 5.162251 35 H 4.573156 3.832834 4.106379 5.595521 4.991240 36 H 3.389144 2.998905 5.355537 4.175111 3.850431 37 H 4.567135 4.625707 4.322658 5.534444 5.580570 38 H 3.998045 2.878850 4.908503 5.047149 4.192689 39 H 3.350037 1.083006 6.583924 3.865787 2.146103 40 H 2.151686 3.865191 8.644954 1.082420 3.409506 41 H 3.838781 2.163384 8.899946 3.399324 1.083099 42 H 3.403217 4.637613 7.079731 4.051969 5.151363 43 H 7.569216 8.314967 2.211930 8.913807 9.571536 44 H 5.560415 4.719848 8.034836 6.055922 5.273246 45 H 9.259947 9.533223 2.740588 10.625848 10.873237 46 H 7.289232 6.552379 2.671270 8.554089 7.922541 47 H 11.249152 11.154623 4.655520 12.615052 12.532640 48 H 9.710399 8.759416 4.630188 10.945411 10.094107 21 22 23 24 25 21 C 0.000000 22 C 6.879724 0.000000 23 C 4.794258 8.841029 0.000000 24 C 7.831673 2.538568 9.780701 0.000000 25 C 2.090242 7.712181 5.337704 8.008291 0.000000 26 C 8.956335 3.033330 11.088179 1.400292 9.210064 27 C 7.899066 3.763337 9.717081 1.400087 7.713720 28 C 9.984864 4.413439 12.185816 2.421514 10.026701 29 C 9.045030 4.946592 10.946907 2.421522 8.666566 30 C 10.025992 5.209402 12.123473 2.794359 9.781370 31 C 11.256975 6.620916 13.394927 4.229802 10.860522 32 H 4.832047 4.222209 4.842537 5.693605 5.970142 33 H 3.240699 3.837327 6.111861 4.603663 3.883705 34 H 2.645462 4.506832 5.150955 5.941774 4.135717 35 H 6.340953 4.877890 5.741593 4.913150 6.511712 36 H 6.021096 5.792349 4.342331 6.410446 6.494740 37 H 6.910493 4.659006 5.957931 5.393344 7.551697 38 H 3.707475 5.653486 5.091711 5.580988 3.188966 39 H 4.605841 7.257933 3.369883 7.385676 4.197506 40 H 4.711248 8.512576 2.161110 9.970305 6.014908 41 H 5.593938 9.417499 2.143793 9.809657 5.321466 42 H 1.080347 6.925075 4.875348 8.200747 3.149627 43 H 7.618102 1.079845 9.810923 2.943214 8.516119 44 H 3.134324 8.550978 5.900638 8.600365 1.080344 45 H 9.173202 2.746521 11.342641 2.161853 9.651710 46 H 7.210049 4.023728 8.801605 2.145956 6.906184 47 H 10.885130 5.077514 13.182005 3.404453 10.989023 48 H 9.312367 5.884860 11.087669 3.404658 8.695662 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805044 6.145933 8.074117 7.524362 8.389760 33 H 5.744745 4.810679 6.817059 6.047980 6.948001 34 H 7.008035 6.345491 8.214018 7.654688 8.499812 35 H 6.208007 4.753272 7.158072 5.933574 7.041450 36 H 7.668583 6.415695 8.736029 7.653729 8.731089 37 H 6.494398 5.650617 7.607815 6.897244 7.785098 38 H 6.940086 5.166840 7.779490 6.241392 7.477348 39 H 8.778627 6.965432 9.658686 8.037776 9.330828 40 H 11.148105 10.201854 12.377757 11.529001 12.553613 41 H 11.191360 9.445583 12.119490 10.520482 11.815853 42 H 9.257210 8.434482 10.368253 9.638372 10.542316 43 H 2.931365 4.299550 4.260164 5.300613 5.284873 44 H 9.805612 8.155454 10.514842 8.988971 10.142690 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261749 3.316125 0.000000 34 H 9.863767 2.595878 1.778730 0.000000 35 H 8.290721 3.058536 4.274441 4.726638 0.000000 36 H 10.018357 2.494293 4.741462 4.533669 1.776111 37 H 9.103985 2.475913 4.896141 4.856740 1.774528 38 H 8.643475 4.034869 2.566636 3.477955 3.475485 39 H 10.481066 4.297685 4.508462 4.620041 3.511447 40 H 13.912671 4.513626 6.141317 4.679871 6.473335 41 H 12.961104 5.788883 6.573284 6.162815 5.545008 42 H 11.821738 4.754466 3.634866 2.541872 6.739240 43 H 6.625171 5.158061 4.668448 5.281212 5.936028 44 H 11.126437 6.907395 4.773585 5.187333 7.119397 45 H 4.584070 6.830938 6.002451 7.062421 6.641839 46 H 4.598855 5.583473 4.264750 5.810337 3.948708 47 H 2.674809 8.949360 7.732876 9.072829 8.159124 48 H 2.675666 8.055527 6.498023 8.157913 6.177768 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975366 4.812362 0.000000 39 H 3.135358 4.678224 2.401711 0.000000 40 H 4.986883 6.192081 6.023746 4.948128 0.000000 41 H 4.510859 6.278309 4.741084 2.495396 4.297308 42 H 6.247474 7.042232 4.523975 5.261194 4.306514 43 H 6.831425 5.626111 6.641820 8.315988 9.351582 44 H 7.182068 8.308154 3.713295 4.573597 6.813162 45 H 7.950679 6.658840 7.493783 9.290994 11.199999 46 H 5.620726 5.092383 4.207767 5.937770 9.433578 47 H 9.705372 8.495279 8.826155 10.719882 13.288433 48 H 7.922213 7.343378 6.295807 8.002685 11.857122 41 42 43 44 45 41 H 0.000000 42 H 6.049605 0.000000 43 H 10.460689 7.595455 0.000000 44 H 5.553259 4.165320 9.357859 0.000000 45 H 11.635335 9.351979 2.297321 10.328859 0.000000 46 H 8.421686 7.814535 4.764750 7.318255 4.294074 47 H 13.172890 11.222012 4.718019 11.487181 2.455936 48 H 10.455787 9.999481 6.316575 8.894811 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833372 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6012788457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5591399492 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1329 231. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3472 810. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000430 -0.000002865 -0.000001840 2 9 0.000000280 -0.000001900 -0.000000360 3 9 -0.000000174 0.000001551 0.000000175 4 8 -0.000000171 0.000001367 0.000000517 5 7 0.000000062 -0.000000870 0.000002694 6 7 0.000000067 -0.000000266 -0.000001331 7 7 0.000000021 0.000000471 0.000003111 8 7 0.000000328 -0.000000819 0.000004628 9 7 -0.000000260 0.000001683 -0.000000148 10 6 0.000000040 0.000000109 -0.000000070 11 6 0.000000021 -0.000000366 -0.000001512 12 6 0.000000219 -0.000001155 0.000001221 13 6 -0.000000049 0.000000558 0.000000141 14 6 -0.000000170 0.000000945 -0.000002542 15 6 0.000000123 -0.000000964 -0.000001462 16 6 -0.000000000 -0.000000517 -0.000000100 17 6 -0.000000331 0.000001917 0.000000295 18 6 0.000000168 -0.000001245 -0.000001333 19 6 0.000000030 -0.000000177 -0.000000133 20 6 -0.000000325 0.000002271 0.000000422 21 6 0.000000056 -0.000001145 0.000003309 22 6 0.000000349 -0.000002631 -0.000001693 23 6 -0.000000195 0.000001229 0.000000085 24 6 0.000000101 -0.000000607 -0.000001101 25 6 -0.000000149 0.000000511 0.000004509 26 6 0.000000173 -0.000001403 -0.000001490 27 6 -0.000000122 0.000000791 -0.000000550 28 6 0.000000078 -0.000000782 -0.000001218 29 6 -0.000000178 0.000001360 -0.000000307 30 6 -0.000000108 0.000000586 -0.000000633 31 6 -0.000000154 0.000001195 -0.000000402 32 1 0.000000128 -0.000001149 -0.000001802 33 1 0.000000236 -0.000001178 0.000001315 34 1 0.000000274 -0.000002151 0.000000885 35 1 -0.000000275 0.000001788 -0.000002225 36 1 -0.000000230 0.000001420 -0.000002539 37 1 -0.000000119 0.000000589 -0.000003639 38 1 -0.000000206 0.000001468 0.000001540 39 1 -0.000000392 0.000002696 0.000000534 40 1 0.000000146 -0.000001018 -0.000000319 41 1 -0.000000470 0.000003368 0.000000609 42 1 0.000000427 -0.000002368 0.000002899 43 1 0.000000483 -0.000003535 -0.000001821 44 1 -0.000000128 0.000001274 0.000005286 45 1 0.000000331 -0.000002427 -0.000001970 46 1 -0.000000213 0.000001353 -0.000000301 47 1 0.000000196 -0.000001385 -0.000001497 48 1 -0.000000351 0.000002427 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005286 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000043 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= -4.59D-11 DEPred=-8.67D-12 R= 5.30D+00 Trust test= 5.30D+00 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00300 0.00353 0.00471 0.00541 0.00675 Eigenvalues --- 0.00973 0.01236 0.01414 0.01531 0.01782 Eigenvalues --- 0.01849 0.01941 0.02080 0.02099 0.02144 Eigenvalues --- 0.02161 0.02163 0.02194 0.02205 0.02212 Eigenvalues --- 0.02218 0.02223 0.02232 0.02249 0.02267 Eigenvalues --- 0.02277 0.02286 0.02322 0.02482 0.02517 Eigenvalues --- 0.02748 0.02889 0.03443 0.03936 0.04964 Eigenvalues --- 0.05361 0.05429 0.05619 0.05687 0.05770 Eigenvalues --- 0.05968 0.06292 0.06379 0.06553 0.08256 Eigenvalues --- 0.08631 0.08685 0.09363 0.12425 0.14421 Eigenvalues --- 0.14796 0.15390 0.15626 0.15872 0.15996 Eigenvalues --- 0.15999 0.16002 0.16005 0.16011 0.16028 Eigenvalues --- 0.16059 0.16112 0.16228 0.16370 0.17064 Eigenvalues --- 0.18132 0.19999 0.21988 0.22091 0.22772 Eigenvalues --- 0.23043 0.23292 0.23818 0.24098 0.24361 Eigenvalues --- 0.24594 0.24762 0.25000 0.25086 0.25237 Eigenvalues --- 0.25739 0.25977 0.26647 0.27822 0.28919 Eigenvalues --- 0.29534 0.29729 0.31598 0.32392 0.32700 Eigenvalues --- 0.33224 0.34078 0.34514 0.34542 0.34630 Eigenvalues --- 0.34672 0.34853 0.35075 0.35456 0.35487 Eigenvalues --- 0.35502 0.35573 0.35646 0.35674 0.35725 Eigenvalues --- 0.35942 0.36005 0.36073 0.36393 0.37337 Eigenvalues --- 0.40147 0.42176 0.42542 0.42815 0.43570 Eigenvalues --- 0.43813 0.44495 0.44894 0.46051 0.46482 Eigenvalues --- 0.46741 0.47272 0.47557 0.47881 0.48031 Eigenvalues --- 0.48359 0.49298 0.50600 0.51003 0.52257 Eigenvalues --- 0.52995 0.53613 0.55235 0.56524 0.61272 Eigenvalues --- 0.64582 0.67003 1.27965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-3.80100368D-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= 2.99938859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 -0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 -0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 -0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 -0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 -0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 -0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 -0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A15 1.94445 -0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 -0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85630 0.00000 0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 -0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87472 -0.00000 0.00000 -0.00000 -0.00000 1.87472 A21 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A23 1.87827 -0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 -0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 -0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A36 1.98573 0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18366 0.00000 0.00000 0.00000 0.00000 2.18366 A39 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A40 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13251 0.00000 0.00000 0.00000 0.00000 2.13251 A43 2.05890 0.00000 0.00000 -0.00000 -0.00000 2.05890 A44 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A45 2.00355 0.00000 0.00000 -0.00000 -0.00000 2.00355 A46 2.07296 0.00000 0.00000 -0.00000 -0.00000 2.07296 A47 2.20659 -0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 A49 2.11199 -0.00000 0.00000 -0.00000 -0.00000 2.11199 A50 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A51 2.06676 0.00000 0.00000 0.00000 0.00000 2.06676 A52 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A53 2.09606 -0.00000 0.00000 0.00000 0.00000 2.09606 A54 1.92810 0.00000 0.00000 -0.00000 -0.00000 1.92810 A55 2.14125 -0.00000 0.00000 -0.00000 -0.00000 2.14125 A56 2.21382 0.00000 0.00000 0.00000 0.00000 2.21383 A57 1.92114 0.00000 0.00000 0.00000 0.00000 1.92114 A58 2.11133 -0.00000 0.00000 -0.00000 -0.00000 2.11133 A59 2.25062 -0.00000 0.00000 0.00000 0.00000 2.25062 A60 2.06846 -0.00000 0.00000 0.00000 0.00000 2.06846 A61 2.08445 -0.00000 0.00000 0.00000 0.00000 2.08445 A62 2.13027 0.00000 0.00000 -0.00000 -0.00000 2.13027 A63 2.12162 -0.00000 0.00000 0.00000 0.00000 2.12162 A64 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A65 2.07764 0.00000 0.00000 -0.00000 -0.00000 2.07764 A66 2.00330 0.00000 0.00000 -0.00000 -0.00000 2.00330 A67 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10725 -0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10143 -0.00000 0.00000 0.00000 0.00000 2.10143 A71 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A72 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A73 2.07690 0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.09931 0.00000 0.00000 -0.00000 -0.00000 2.09931 A75 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A76 2.09973 0.00000 0.00000 -0.00000 -0.00000 2.09973 A77 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A78 2.08907 -0.00000 0.00000 0.00000 0.00000 2.08907 A79 2.10003 0.00000 0.00000 -0.00000 -0.00000 2.10003 A80 2.09408 0.00000 0.00000 -0.00000 -0.00000 2.09408 A81 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A82 2.09249 -0.00000 0.00000 0.00000 0.00000 2.09249 A83 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D3 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D4 3.12241 -0.00000 0.00000 0.00000 0.00000 3.12241 D5 -2.83878 0.00000 0.00000 -0.00001 -0.00001 -2.83879 D6 -0.75326 -0.00000 0.00000 -0.00001 -0.00001 -0.75327 D7 1.36095 -0.00000 0.00000 -0.00001 -0.00001 1.36094 D8 3.03683 0.00000 0.00000 0.00001 0.00001 3.03683 D9 0.01047 0.00000 0.00000 -0.00000 -0.00000 0.01047 D10 -1.02959 0.00000 0.00000 0.00001 0.00001 -1.02958 D11 1.05562 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D103 0.00963 0.00000 0.00000 0.00000 0.00000 0.00963 D104 -3.11839 -0.00000 0.00000 -0.00000 -0.00000 -3.11839 D105 3.13232 -0.00000 0.00000 -0.00000 -0.00000 3.13232 D106 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D107 -0.00762 0.00000 0.00000 0.00000 0.00000 -0.00762 D108 3.13607 -0.00000 0.00000 -0.00000 -0.00000 3.13607 D109 -0.00514 -0.00000 0.00000 -0.00000 -0.00000 -0.00514 D110 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D111 3.12309 0.00000 0.00000 0.00000 0.00000 3.12309 D112 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D113 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D117 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.415380D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758881 -1.708917 2.595353 2 9 0 -3.549895 -0.981828 1.771373 3 9 0 -6.992985 -0.952880 -1.393251 4 8 0 -0.814898 0.231182 -1.270384 5 7 0 -2.111708 2.017691 0.699423 6 7 0 1.553701 -1.055954 0.250848 7 7 0 -1.843994 2.724633 -0.423042 8 7 0 -3.651432 3.571112 0.627004 9 7 0 8.626117 1.001772 -1.667460 10 6 0 -1.512629 -0.224622 -0.138037 11 6 0 -0.879761 -1.584686 0.284815 12 6 0 -1.359959 0.815564 0.999475 13 6 0 -2.998400 -0.432617 -0.467550 14 6 0 -0.817431 -2.562702 -0.892884 15 6 0 0.487344 -1.413755 0.896248 16 6 0 -3.943222 -0.796290 0.490271 17 6 0 -3.470658 -0.255267 -1.767950 18 6 0 2.655979 -0.987380 1.076713 19 6 0 -5.286860 -0.977052 0.213097 20 6 0 -4.810295 -0.426569 -2.099263 21 6 0 -3.195450 2.528534 1.301677 22 6 0 2.413453 -1.305303 2.384410 23 6 0 -5.696587 -0.784493 -1.096930 24 6 0 3.950450 -0.574596 0.500787 25 6 0 -2.794208 3.643728 -0.420083 26 6 0 5.148895 -0.723952 1.209476 27 6 0 3.985161 -0.018193 -0.783524 28 6 0 6.353249 -0.318234 0.657524 29 6 0 5.184377 0.389000 -1.346556 30 6 0 6.374162 0.241679 -0.625160 31 6 0 7.619609 0.661852 -1.202061 32 1 0 -1.533300 -2.001982 1.055943 33 1 0 -0.304772 1.077910 1.097304 34 1 0 -1.724082 0.427691 1.949746 35 1 0 -0.155901 -2.177041 -1.669267 36 1 0 -1.812410 -2.713212 -1.318451 37 1 0 -0.436384 -3.529186 -0.554825 38 1 0 -1.006740 1.179316 -1.369391 39 1 0 -2.756421 0.018010 -2.534819 40 1 0 -5.984390 -1.255904 0.992408 41 1 0 -5.164711 -0.286496 -3.113104 42 1 0 -3.603647 2.118405 2.213992 43 1 0 3.097928 -1.312074 3.219582 44 1 0 -2.863454 4.390506 -1.197688 45 1 0 5.150320 -1.171917 2.196997 46 1 0 3.058049 0.092286 -1.333338 47 1 0 7.277060 -0.438523 1.211740 48 1 0 5.203447 0.821572 -2.340412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446701 0.000000 3 F 8.750541 4.676596 0.000000 4 O 4.602683 4.266601 6.291730 0.000000 5 N 5.071729 3.494935 6.085265 2.958627 0.000000 6 N 2.560235 5.325803 8.703995 3.095339 4.804554 7 N 5.961714 4.632862 6.401368 2.827423 1.353280 8 N 7.155694 4.695653 5.976112 4.775054 2.188404 9 N 9.349482 12.806854 15.743322 9.480730 11.042423 10 C 3.851534 2.893036 5.669234 1.405986 2.467428 11 C 2.835342 3.114949 6.370761 2.391700 3.829715 12 C 3.661873 2.936369 6.370519 2.406419 1.449229 13 C 5.012731 2.370349 4.133316 2.419268 2.855181 14 C 3.921926 4.130833 6.401512 2.819273 5.019023 15 C 1.745798 4.153516 7.836423 3.015949 4.309134 16 C 5.232019 1.352905 3.587928 3.733902 3.364027 17 C 6.248240 3.613997 3.610243 2.745408 3.619532 18 C 2.534929 6.244634 9.960141 4.363570 5.648330 19 C 6.539247 2.333515 2.343459 4.864051 4.391650 20 C 7.395915 4.108375 2.353634 4.133144 4.592323 21 C 5.938546 3.559338 5.814134 4.190508 1.340958 22 C 1.716103 6.003496 10.142781 5.112784 5.861617 23 C 7.494036 3.588090 1.340451 4.989246 4.891879 24 C 3.982462 7.618097 11.112572 5.147316 6.596148 25 C 7.097049 5.173906 6.301237 4.035610 2.088803 26 C 4.707763 8.720732 12.419817 6.529074 7.777732 27 C 4.968324 8.014558 11.034722 4.831126 6.596648 28 C 6.081624 9.987656 13.517782 7.443186 8.781446 29 C 6.286885 9.374868 12.251162 6.001834 7.750582 30 C 6.760763 10.282376 13.442379 7.217964 8.770333 31 C 8.192100 11.674794 14.702783 8.445771 10.007621 32 H 2.776646 2.370487 6.075139 3.303774 4.076694 33 H 3.337950 3.902270 7.420186 2.565760 2.075214 34 H 3.338713 2.313472 6.390848 3.351786 2.059529 35 H 4.386679 4.978527 6.951293 2.528423 5.199197 36 H 4.789364 3.945068 5.471995 3.109148 5.151975 37 H 3.829577 4.646953 7.094316 3.846514 5.928549 38 H 5.213300 4.582857 6.354680 0.972400 2.490747 39 H 6.454323 4.491387 4.493804 2.326747 3.856774 40 H 6.945959 2.570733 2.607768 5.835692 5.079363 41 H 8.348575 5.191265 2.597027 4.752314 5.400507 42 H 5.815967 3.132131 5.825169 4.845576 2.128366 43 H 2.453220 6.811749 11.101071 6.152369 6.676739 44 H 8.044342 6.176447 6.755964 4.637008 3.129602 45 H 4.442049 8.712693 12.664822 7.040969 8.071764 46 H 4.895419 7.379558 10.105407 3.875948 5.879259 47 H 6.783432 10.855013 14.514983 8.490537 9.718252 48 H 7.107695 9.837684 12.361179 6.141172 8.011417 6 7 8 9 10 6 N 0.000000 7 N 5.127504 0.000000 8 N 6.974571 2.255207 0.000000 9 N 7.611387 10.683634 12.751638 0.000000 10 C 3.200738 2.981465 4.423501 10.326536 0.000000 11 C 2.490471 4.472252 5.863575 10.043050 1.558557 12 C 3.542942 2.429483 3.603141 10.337743 1.548945 13 C 4.650405 3.361973 4.201708 11.773982 1.536020 14 C 3.033262 5.406523 6.925698 10.123539 2.553373 15 C 1.296797 4.929698 6.484663 8.868315 2.546307 16 C 5.508258 4.199738 4.379274 12.879329 2.574754 17 C 5.473648 3.651659 4.517705 12.162327 2.547828 18 C 1.379048 6.023127 7.795224 6.865112 4.408482 19 C 6.841120 5.095142 4.850952 14.178264 3.864488 20 C 6.813193 4.640984 4.975636 13.519015 3.842107 21 C 6.042122 2.199897 1.322902 12.283983 3.533346 22 C 2.313749 6.499848 7.978141 7.767718 4.790066 23 C 7.379490 5.254575 5.111351 14.444933 4.328791 24 C 2.457353 6.731564 8.659760 5.389628 5.511426 25 C 6.437505 1.321988 1.355174 11.788117 4.084865 26 C 3.735588 7.966075 9.809822 4.831765 6.814765 27 C 2.838815 6.452293 8.555130 4.833234 5.539400 28 C 4.872913 8.810304 10.734132 3.509115 7.906562 29 C 4.221540 7.463649 9.596473 3.510561 6.832784 30 C 5.068342 8.587433 10.637931 2.595271 7.915567 31 C 6.469702 9.717084 11.783278 1.159827 9.236653 32 H 3.327570 4.962340 5.977445 10.938611 2.141267 33 H 2.953606 2.718888 4.199687 9.349358 2.163695 34 H 3.978859 3.304609 3.917323 10.979088 2.197513 35 H 2.804713 5.331898 7.108647 9.339630 2.827952 36 H 4.066928 5.511163 6.830779 11.085385 2.770619 37 H 3.275122 6.411628 7.883368 10.192961 3.500308 38 H 3.765297 1.996140 4.086647 9.639102 1.934734 39 H 5.243137 3.552173 4.839701 11.457847 2.711171 40 H 7.577117 5.915323 5.373667 15.021282 4.726319 41 H 7.552834 5.227858 5.582076 13.926107 4.710897 42 H 6.366217 3.227668 2.152016 12.879428 3.923540 43 H 3.356132 7.347538 8.724725 7.732913 5.806324 44 H 7.160548 2.101074 2.149841 11.988096 4.924124 45 H 4.091040 8.424258 10.120871 5.633837 7.123527 46 H 2.468028 5.638077 7.807836 5.651741 4.735005 47 H 5.836212 9.791409 11.655514 3.490587 8.895296 48 H 4.853904 7.547475 9.735215 3.492850 7.144974 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526252 2.528756 0.000000 14 C 1.532115 3.909992 3.078115 0.000000 15 C 1.507330 2.897076 3.869495 2.494697 0.000000 16 C 3.169949 3.087168 1.393689 3.847583 4.491770 17 C 3.562857 3.641479 1.394819 3.623480 4.909768 18 C 3.672238 4.402764 5.887658 4.292497 2.217508 19 C 4.449369 4.387757 2.448824 4.869628 5.830852 20 C 4.740693 4.801030 2.438337 4.686297 6.165436 21 C 4.828562 2.528759 3.455056 6.032558 5.410082 22 C 3.915560 4.544752 6.179273 4.770778 2.436449 23 C 5.074578 5.075573 2.792874 5.197097 6.527613 24 C 4.939419 5.511958 7.017432 5.350474 3.585204 25 C 5.612335 3.474294 4.081732 6.530770 6.170855 26 C 6.159590 6.691741 8.323203 6.587714 4.722711 27 C 5.221370 5.696011 7.002978 5.436118 4.123585 28 C 7.352499 7.803590 9.419778 7.672031 5.972102 29 C 6.582596 6.965210 8.270765 6.703735 5.508377 30 C 7.535454 7.923725 9.398109 7.723681 6.301570 31 C 8.916110 9.246785 10.699509 9.037533 7.718825 32 H 1.093567 2.823438 2.632576 2.150535 2.110572 33 H 2.842563 1.091703 3.462094 4.180637 2.622263 34 H 2.744910 1.089057 2.864845 4.224335 3.064504 35 H 2.166401 4.186600 3.544988 1.090471 2.752860 36 H 2.171145 4.246146 2.707715 1.092585 3.447078 37 H 2.163945 4.705921 4.019985 1.092507 2.726524 38 H 3.223698 2.422520 2.716313 3.776982 3.753588 39 H 3.747108 3.882966 2.129605 3.621561 4.933982 40 H 5.163916 5.067187 3.424239 5.653274 6.474373 41 H 5.620672 5.709989 3.422457 5.386031 7.020780 42 H 4.985395 2.864713 3.750294 6.271238 5.563165 43 H 4.950675 5.415578 7.178691 5.814335 3.496193 44 H 6.468058 4.457379 4.879942 7.254393 7.021529 45 H 6.339455 6.911431 8.605116 6.862631 4.847038 46 H 4.575697 5.048162 6.140496 4.718295 3.721256 47 H 8.288944 8.730171 10.411778 8.629158 6.866648 48 H 7.048923 7.364318 8.505934 7.056885 6.141196 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627962 6.794393 0.000000 19 C 1.383786 2.782825 7.989657 0.000000 20 C 2.755757 1.390590 8.133055 2.424285 0.000000 21 C 3.503141 4.153059 6.830189 4.224705 4.786100 22 C 6.652381 7.277873 1.367467 8.007320 8.547400 23 C 2.365087 2.384346 8.633148 1.386048 1.385025 24 C 7.896792 7.766723 1.475716 9.250548 9.139630 25 C 4.675760 4.180489 7.306989 5.288273 4.842682 26 C 9.120805 9.131343 2.510309 10.486268 10.498650 27 C 8.067666 7.524262 2.483250 9.374595 8.902695 28 C 10.308920 10.119093 3.780646 11.667206 11.499406 29 C 9.385729 8.689205 3.762905 10.674522 10.056102 30 C 10.429285 9.923377 4.269876 11.754464 11.300957 31 C 11.776639 11.142502 5.705296 13.086849 12.509682 32 H 2.753434 3.844313 4.310442 3.981216 4.814140 33 H 4.137563 4.473240 3.609971 5.461308 5.725490 34 H 2.924513 4.163919 4.685034 4.205073 5.162262 35 H 4.573169 3.832827 4.106381 5.595535 4.991236 36 H 3.389164 2.998889 5.355540 4.175129 3.850419 37 H 4.567150 4.625693 4.322662 5.534456 5.580557 38 H 3.998036 2.878848 4.908513 5.047140 4.192685 39 H 3.350037 1.083006 6.583923 3.865787 2.146103 40 H 2.151686 3.865191 8.644951 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403229 4.637657 7.079704 4.051991 5.151413 43 H 7.569212 8.314965 2.211930 8.913802 9.571532 44 H 5.560392 4.719862 8.034843 6.055897 5.273257 45 H 9.259941 9.533221 2.740589 10.625844 10.873235 46 H 7.289233 6.552381 2.671270 8.554090 7.922543 47 H 11.249144 11.154621 4.655520 12.615046 12.532639 48 H 9.710397 8.759418 4.630188 10.945410 10.094110 21 22 23 24 25 21 C 0.000000 22 C 6.879711 0.000000 23 C 4.794283 8.841025 0.000000 24 C 7.831650 2.538568 9.780699 0.000000 25 C 2.090241 7.712187 5.337702 8.008288 0.000000 26 C 8.956298 3.033328 11.088176 1.400292 9.210047 27 C 7.899054 3.763339 9.717081 1.400087 7.713727 28 C 9.984823 4.413438 12.185814 2.421514 10.026682 29 C 9.045013 4.946594 10.946907 2.421522 8.666569 30 C 10.025961 5.209403 12.123472 2.794359 9.781360 31 C 11.256941 6.620917 13.394926 4.229802 10.860509 32 H 4.832050 4.222209 4.842530 5.693606 5.970141 33 H 3.240694 3.837329 6.111863 4.603643 3.883707 34 H 2.645461 4.506817 5.150963 5.941748 4.135717 35 H 6.340962 4.877889 5.741599 4.913154 6.511718 36 H 6.021111 5.792349 4.342334 6.410449 6.494743 37 H 6.910500 4.659005 5.957931 5.393351 7.551700 38 H 3.707485 5.653501 5.091704 5.580995 3.188974 39 H 4.605885 7.257931 3.369883 7.385675 4.197543 40 H 4.711242 8.512572 2.161110 9.970302 6.014880 41 H 5.593985 9.417495 2.143793 9.809657 5.321495 42 H 1.080347 6.925049 4.875389 8.200714 3.149627 43 H 7.618087 1.079845 9.810918 2.943215 8.516126 44 H 3.134324 8.550990 5.900628 8.600369 1.080344 45 H 9.173158 2.746517 11.342638 2.161853 9.651687 46 H 7.210053 4.023731 8.801607 2.145956 6.906206 47 H 10.885081 5.077512 13.182001 3.404453 10.988997 48 H 9.312358 5.884863 11.087671 3.404658 8.695672 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805047 6.145931 8.074120 7.524360 8.389761 33 H 5.744717 4.810663 6.817028 6.047959 6.947973 34 H 7.008002 6.345473 8.213983 7.654666 8.499782 35 H 6.208018 4.753268 7.158084 5.933572 7.041456 36 H 7.668594 6.415691 8.736040 7.653727 8.731094 37 H 6.494416 5.650614 7.607833 6.897244 7.785109 38 H 6.940088 5.166850 7.779491 6.241398 7.477350 39 H 8.778626 6.965434 9.658685 8.037778 9.330830 40 H 11.148100 10.201853 12.377751 11.528999 12.553609 41 H 11.191360 9.445585 12.119491 10.520486 11.815856 42 H 9.257161 8.434462 10.368201 9.638346 10.542275 43 H 2.931361 4.299555 4.260162 5.300617 5.284875 44 H 9.805604 8.155470 10.514831 8.988982 10.142688 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261719 3.316131 0.000000 34 H 9.863736 2.595880 1.778730 0.000000 35 H 8.290727 3.058536 4.274434 4.726634 0.000000 36 H 10.018363 2.494293 4.741461 4.533673 1.776111 37 H 9.103996 2.475913 4.896139 4.856739 1.774528 38 H 8.643475 4.034869 2.566637 3.477957 3.475483 39 H 10.481068 4.297669 4.508468 4.620052 3.511428 40 H 13.912666 4.513631 6.141315 4.679873 6.473352 41 H 12.961107 5.788868 6.573291 6.162827 5.544998 42 H 11.821694 4.754472 3.634858 2.541870 6.739251 43 H 6.625173 5.158060 4.668453 5.281198 5.936027 44 H 11.126432 6.907392 4.773588 5.187332 7.119403 45 H 4.584070 6.830944 6.002422 7.062385 6.641856 46 H 4.598855 5.583468 4.264744 5.810328 3.948692 47 H 2.674809 8.949364 7.732842 9.072791 8.159139 48 H 2.675666 8.055523 6.498006 8.157895 6.177761 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975358 4.812360 0.000000 39 H 3.135328 4.678198 2.401716 0.000000 40 H 4.986907 6.192100 6.023736 4.948128 0.000000 41 H 4.510838 6.278288 4.741083 2.495396 4.297308 42 H 6.247496 7.042242 4.523986 5.261240 4.306525 43 H 6.831424 5.626108 6.641837 8.315988 9.351575 44 H 7.182068 8.308156 3.713302 4.573631 6.813128 45 H 7.950696 6.658866 7.493784 9.290993 11.199993 46 H 5.620713 5.092368 4.207784 5.937772 9.433579 47 H 9.705387 8.495303 8.826153 10.719882 13.288426 48 H 7.922206 7.343372 6.295815 8.002688 11.857120 41 42 43 44 45 41 H 0.000000 42 H 6.049663 0.000000 43 H 10.460685 7.595427 0.000000 44 H 5.553283 4.165320 9.357873 0.000000 45 H 11.635334 9.351922 2.297311 10.328844 0.000000 46 H 8.421688 7.814531 4.764756 7.318285 4.294074 47 H 13.172891 11.221950 4.718015 11.487162 2.455936 48 H 10.455792 9.999464 6.316581 8.894831 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833368 0.0627954 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6013917421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5592528642 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1511 417. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 594. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000346 -0.000002741 -0.000001921 2 9 0.000000253 -0.000001939 -0.000000503 3 9 -0.000000331 0.000001546 0.000000134 4 8 -0.000000248 0.000001361 0.000000463 5 7 0.000000210 -0.000000557 0.000002469 6 7 -0.000000040 -0.000000392 -0.000001246 7 7 -0.000000059 0.000000432 0.000003931 8 7 -0.000000398 -0.000000454 0.000004388 9 7 -0.000000220 0.000001654 -0.000000209 10 6 -0.000000163 0.000000142 0.000000301 11 6 0.000000044 -0.000000266 -0.000001426 12 6 0.000000079 -0.000000882 0.000001175 13 6 -0.000000161 0.000000402 0.000000039 14 6 -0.000000155 0.000000939 -0.000002519 15 6 0.000000115 -0.000001081 -0.000001526 16 6 0.000000245 -0.000000512 -0.000000303 17 6 -0.000000127 0.000001962 0.000000597 18 6 0.000000195 -0.000001193 -0.000001428 19 6 0.000000078 -0.000000286 -0.000000083 20 6 -0.000000339 0.000002362 0.000000328 21 6 0.000000668 -0.000001941 0.000003227 22 6 0.000000368 -0.000002595 -0.000001654 23 6 -0.000000149 0.000001170 0.000000211 24 6 0.000000068 -0.000000598 -0.000001181 25 6 0.000000323 0.000000387 0.000004268 26 6 0.000000188 -0.000001391 -0.000001487 27 6 -0.000000116 0.000000804 -0.000000510 28 6 0.000000167 -0.000000880 -0.000001285 29 6 -0.000000230 0.000001438 -0.000000270 30 6 -0.000000091 0.000000557 -0.000000631 31 6 -0.000000207 0.000001204 -0.000000333 32 1 0.000000192 -0.000001136 -0.000001860 33 1 0.000000082 -0.000001252 0.000001306 34 1 0.000000375 -0.000002066 0.000000743 35 1 -0.000000284 0.000001757 -0.000002229 36 1 -0.000000217 0.000001410 -0.000002544 37 1 -0.000000116 0.000000562 -0.000003645 38 1 -0.000000139 0.000001461 0.000001482 39 1 -0.000000421 0.000002832 0.000000579 40 1 0.000000143 -0.000001095 -0.000000331 41 1 -0.000000518 0.000003445 0.000000574 42 1 0.000000261 -0.000002401 0.000002980 43 1 0.000000509 -0.000003517 -0.000001768 44 1 -0.000000165 0.000001378 0.000005263 45 1 0.000000348 -0.000002507 -0.000001986 46 1 -0.000000193 0.000001466 -0.000000231 47 1 0.000000187 -0.000001488 -0.000001552 48 1 -0.000000359 0.000002499 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005263 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000701 RMS 0.000000161 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= 3.50D-11 DEPred=-1.42D-11 R=-2.47D+00 Trust test=-2.47D+00 RLast= 8.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00300 0.00353 0.00471 0.00541 0.00675 Eigenvalues --- 0.00973 0.01236 0.01414 0.01531 0.01782 Eigenvalues --- 0.01849 0.01941 0.02080 0.02099 0.02144 Eigenvalues --- 0.02161 0.02163 0.02194 0.02205 0.02212 Eigenvalues --- 0.02218 0.02223 0.02232 0.02249 0.02267 Eigenvalues --- 0.02277 0.02286 0.02322 0.02482 0.02517 Eigenvalues --- 0.02748 0.02889 0.03443 0.03936 0.04964 Eigenvalues --- 0.05361 0.05429 0.05619 0.05687 0.05770 Eigenvalues --- 0.05968 0.06292 0.06379 0.06553 0.08256 Eigenvalues --- 0.08631 0.08685 0.09363 0.12425 0.14421 Eigenvalues --- 0.14796 0.15390 0.15626 0.15872 0.15996 Eigenvalues --- 0.15999 0.16002 0.16005 0.16011 0.16028 Eigenvalues --- 0.16059 0.16112 0.16228 0.16370 0.17064 Eigenvalues --- 0.18132 0.19999 0.21988 0.22091 0.22772 Eigenvalues --- 0.23043 0.23292 0.23818 0.24098 0.24361 Eigenvalues --- 0.24594 0.24762 0.25000 0.25086 0.25237 Eigenvalues --- 0.25739 0.25977 0.26647 0.27822 0.28919 Eigenvalues --- 0.29534 0.29729 0.31598 0.32392 0.32700 Eigenvalues --- 0.33224 0.34078 0.34514 0.34542 0.34630 Eigenvalues --- 0.34672 0.34853 0.35075 0.35456 0.35487 Eigenvalues --- 0.35502 0.35573 0.35646 0.35674 0.35725 Eigenvalues --- 0.35942 0.36005 0.36073 0.36393 0.37337 Eigenvalues --- 0.40147 0.42176 0.42542 0.42815 0.43570 Eigenvalues --- 0.43813 0.44495 0.44894 0.46051 0.46482 Eigenvalues --- 0.46741 0.47272 0.47557 0.47881 0.48031 Eigenvalues --- 0.48359 0.49298 0.50600 0.51003 0.52257 Eigenvalues --- 0.52995 0.53613 0.55235 0.56524 0.61272 Eigenvalues --- 0.64582 0.67003 1.27965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-5.96625038D-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: 0.20830 0.79170 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 -0.00000 0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 0.00000 2.53308 R5 2.65693 0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 -0.00000 0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 -0.00000 0.00000 2.19176 R16 2.94525 0.00000 -0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 0.00000 0.00000 2.90266 R19 2.89528 -0.00000 0.00000 -0.00000 0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 -0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 0.00000 2.06454 R29 2.61498 -0.00000 0.00000 -0.00000 0.00000 2.61498 R30 2.62783 0.00000 0.00000 -0.00000 0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.862432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708895 2.595363 2 9 0 -3.549896 -0.981856 1.771368 3 9 0 -6.992980 -0.952889 -1.393262 4 8 0 -0.814896 0.231189 -1.270373 5 7 0 -2.111718 2.017694 0.699426 6 7 0 1.553703 -1.055949 0.250852 7 7 0 -1.843990 2.724640 -0.423033 8 7 0 -3.651452 3.571104 0.626984 9 7 0 8.626123 1.001745 -1.667476 10 6 0 -1.512630 -0.224618 -0.138030 11 6 0 -0.879758 -1.584680 0.284825 12 6 0 -1.359970 0.815568 0.999484 13 6 0 -2.998399 -0.432618 -0.467548 14 6 0 -0.817427 -2.562698 -0.892873 15 6 0 0.487346 -1.413745 0.896256 16 6 0 -3.943221 -0.796306 0.490267 17 6 0 -3.470656 -0.255254 -1.767947 18 6 0 2.655982 -0.987370 1.076716 19 6 0 -5.286858 -0.977072 0.213089 20 6 0 -4.810292 -0.426558 -2.099264 21 6 0 -3.195475 2.528528 1.301661 22 6 0 2.413457 -1.305285 2.384415 23 6 0 -5.696583 -0.784499 -1.096937 24 6 0 3.950454 -0.574593 0.500786 25 6 0 -2.794210 3.643728 -0.420089 26 6 0 5.148901 -0.723968 1.209467 27 6 0 3.985162 -0.018178 -0.783520 28 6 0 6.353257 -0.318258 0.657510 29 6 0 5.184379 0.389008 -1.346555 30 6 0 6.374167 0.241667 -0.625168 31 6 0 7.619615 0.661833 -1.202074 32 1 0 -1.533296 -2.001977 1.055953 33 1 0 -0.304785 1.077915 1.097322 34 1 0 -1.724100 0.427694 1.949752 35 1 0 -0.155899 -2.177036 -1.669258 36 1 0 -1.812406 -2.713212 -1.318439 37 1 0 -0.436377 -3.529180 -0.554813 38 1 0 -1.006734 1.179323 -1.369377 39 1 0 -2.756419 0.018035 -2.534811 40 1 0 -5.984388 -1.255937 0.992396 41 1 0 -5.164707 -0.286474 -3.113104 42 1 0 -3.603685 2.118393 2.213968 43 1 0 3.097933 -1.312050 3.219587 44 1 0 -2.863448 4.390508 -1.197693 45 1 0 5.150328 -1.171945 2.196982 46 1 0 3.058048 0.092316 -1.333327 47 1 0 7.277069 -0.438563 1.211719 48 1 0 5.203447 0.821590 -2.340407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446700 0.000000 3 F 8.750547 4.676596 0.000000 4 O 4.602676 4.266602 6.291730 0.000000 5 N 5.071725 3.494955 6.085263 2.958624 0.000000 6 N 2.560235 5.325803 8.703995 3.095337 4.804561 7 N 5.961703 4.632885 6.401380 2.827423 1.353280 8 N 7.155695 4.695676 5.976095 4.775045 2.188404 9 N 9.349482 12.806863 15.743322 9.480732 11.042446 10 C 3.851531 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114939 6.370763 2.391700 3.829715 12 C 3.661870 2.936377 6.370516 2.406420 1.449229 13 C 5.012733 2.370349 4.133316 2.419268 2.855182 14 C 3.921929 4.130814 6.401510 2.819276 5.019023 15 C 1.745798 4.153513 7.836426 3.015945 4.309136 16 C 5.232021 1.352905 3.587928 3.733902 3.364037 17 C 6.248244 3.613997 3.610243 2.745408 3.619521 18 C 2.534929 6.244637 9.960143 4.363566 5.648338 19 C 6.539250 2.333515 2.343459 4.864052 4.391657 20 C 7.395920 4.108375 2.353634 4.133144 4.592312 21 C 5.938550 3.559358 5.814114 4.190500 1.340958 22 C 1.716103 6.003500 10.142785 5.112777 5.861620 23 C 7.494041 3.588090 1.340451 4.989246 4.891878 24 C 3.982462 7.618102 11.112573 5.147314 6.596161 25 C 7.097042 5.173932 6.301240 4.035603 2.088803 26 C 4.707764 8.720740 12.419818 6.529074 7.777753 27 C 4.968323 8.014562 11.034721 4.831124 6.596654 28 C 6.081624 9.987666 13.517783 7.443187 8.781470 29 C 6.286884 9.374874 12.251161 6.001833 7.750592 30 C 6.760763 10.282384 13.442379 7.217965 8.770352 31 C 8.192099 11.674803 14.702782 8.445773 10.007642 32 H 2.776647 2.370473 6.075145 3.303774 4.076694 33 H 3.337938 3.902274 7.420184 2.565763 2.075214 34 H 3.338718 2.313478 6.390841 3.351786 2.059529 35 H 4.386681 4.978511 6.951287 2.528425 5.199197 36 H 4.789366 3.945044 5.471991 3.109153 5.151974 37 H 3.829581 4.646932 7.094316 3.846515 5.928549 38 H 5.213288 4.582864 6.354687 0.972400 2.490743 39 H 6.454326 4.491387 4.493804 2.326747 3.856756 40 H 6.945962 2.570733 2.607769 5.835693 5.079376 41 H 8.348581 5.191265 2.597027 4.752314 5.400492 42 H 5.815979 3.132145 5.825136 4.845567 2.128366 43 H 2.453220 6.811754 11.101077 6.152362 6.676741 44 H 8.044332 6.176474 6.755974 4.637002 3.129602 45 H 4.442049 8.712701 12.664824 7.040968 8.071789 46 H 4.895418 7.379559 10.105405 3.875944 5.879255 47 H 6.783432 10.855024 14.514984 8.490539 9.718280 48 H 7.107694 9.837688 12.361177 6.141172 8.011423 6 7 8 9 10 6 N 0.000000 7 N 5.127503 0.000000 8 N 6.974578 2.255207 0.000000 9 N 7.611387 10.683645 12.751666 0.000000 10 C 3.200741 2.981468 4.423496 10.326543 0.000000 11 C 2.490471 4.472253 5.863572 10.043050 1.558557 12 C 3.542953 2.429482 3.603141 10.337766 1.548945 13 C 4.650406 3.361982 4.201699 11.773986 1.536020 14 C 3.033259 5.406526 6.925690 10.123532 2.553372 15 C 1.296797 4.929694 6.484665 8.868314 2.546306 16 C 5.508259 4.199757 4.379280 12.879335 2.574754 17 C 5.473650 3.651658 4.517676 12.162327 2.547829 18 C 1.379048 6.023123 7.795234 6.865111 4.408484 19 C 6.841120 5.095161 4.850955 14.178268 3.864487 20 C 6.813194 4.640986 4.975604 13.519014 3.842108 21 C 6.042133 2.199896 1.322903 12.284015 3.533340 22 C 2.313750 6.499839 7.978149 7.767717 4.790066 23 C 7.379490 5.254587 5.111335 14.444933 4.328791 24 C 2.457353 6.731564 8.659775 5.389628 5.511430 25 C 6.437505 1.321988 1.355175 11.788132 4.084863 26 C 3.735586 7.966083 9.809850 4.831766 6.814771 27 C 2.838817 6.452287 8.555135 4.833234 5.539403 28 C 4.872912 8.810315 10.734163 3.509115 7.906569 29 C 4.221542 7.463647 9.596483 3.510561 6.832789 30 C 5.068342 8.587439 10.637954 2.595271 7.915573 31 C 6.469702 9.717092 11.783304 1.159827 9.236660 32 H 3.327570 4.962342 5.977444 10.938611 2.141267 33 H 2.953619 2.718884 4.199689 9.349386 2.163696 34 H 3.978875 3.304609 3.917324 10.979116 2.197513 35 H 2.804710 5.331899 7.108638 9.339624 2.827952 36 H 4.066926 5.511169 6.830768 11.085378 2.770619 37 H 3.275117 6.411630 7.883361 10.192949 3.500308 38 H 3.765292 1.996138 4.086638 9.639104 1.934735 39 H 5.243140 3.552160 4.839662 11.457845 2.711171 40 H 7.577117 5.915347 5.373680 15.021287 4.726319 41 H 7.552836 5.227853 5.582034 13.926103 4.710898 42 H 6.366233 3.227668 2.152016 12.879469 3.923532 43 H 3.356132 7.347526 8.724734 7.732911 5.806323 44 H 7.160545 2.101074 2.149842 11.988104 4.924123 45 H 4.091037 8.424270 10.120906 5.633837 7.123533 46 H 2.468033 5.638061 7.807827 5.651741 4.735006 47 H 5.836210 9.791424 11.655553 3.490587 8.895303 48 H 4.853906 7.547469 9.735218 3.492850 7.144978 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909993 3.078113 0.000000 15 C 1.507330 2.897080 3.869496 2.494696 0.000000 16 C 3.169944 3.087171 1.393689 3.847571 4.491769 17 C 3.562863 3.641473 1.394819 3.623489 4.909772 18 C 3.672238 4.402775 5.887659 4.292495 2.217508 19 C 4.449366 4.387758 2.448824 4.869617 5.830852 20 C 4.740698 4.801024 2.438337 4.686303 6.165440 21 C 4.828559 2.528758 3.455044 6.032551 5.410087 22 C 3.915560 4.544756 6.179275 4.770778 2.436449 23 C 5.074580 5.075570 2.792874 5.197095 6.527615 24 C 4.939419 5.511974 7.017435 5.350471 3.585204 25 C 5.612333 3.474294 4.081733 6.530767 6.170852 26 C 6.159588 6.691762 8.323207 6.587703 4.722710 27 C 5.221373 5.696022 7.002980 5.436120 4.123586 28 C 7.352498 7.803613 9.419783 7.672021 5.972101 29 C 6.582598 6.965225 8.270767 6.703736 5.508379 30 C 7.535454 7.923745 9.398112 7.723675 6.301570 31 C 8.916110 9.246807 10.699513 9.037526 7.718825 32 H 1.093567 2.823436 2.632579 2.150535 2.110572 33 H 2.842562 1.091703 3.462093 4.180639 2.622264 34 H 2.744913 1.089058 2.864841 4.224336 3.064514 35 H 2.166401 4.186603 3.544983 1.090471 2.752860 36 H 2.171145 4.246145 2.707712 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223697 2.422518 2.716318 3.776985 3.753581 39 H 3.747118 3.882958 2.129605 3.621579 4.933987 40 H 5.163911 5.067190 3.424239 5.653259 6.474372 41 H 5.620680 5.709982 3.422457 5.386043 7.020785 42 H 4.985391 2.864713 3.750275 6.271228 5.563174 43 H 4.950675 5.415581 7.178693 5.814335 3.496194 44 H 6.468057 4.457379 4.879946 7.254391 7.021524 45 H 6.339451 6.911454 8.605119 6.862616 4.847035 46 H 4.575702 5.048166 6.140495 4.718305 3.721259 47 H 8.288942 8.730197 10.411783 8.629145 6.866647 48 H 7.048926 7.364330 8.505935 7.056889 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627964 6.794394 0.000000 19 C 1.383786 2.782825 7.989660 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503142 4.153030 6.830204 4.224701 4.786069 22 C 6.652384 7.277875 1.367467 8.007324 8.547403 23 C 2.365087 2.384347 8.633150 1.386047 1.385025 24 C 7.896795 7.766723 1.475716 9.250550 9.139630 25 C 4.675776 4.180474 7.306989 5.288289 4.842669 26 C 9.120810 9.131344 2.510309 10.486272 10.498651 27 C 8.067668 7.524262 2.483249 9.374596 8.902694 28 C 10.308926 10.119094 3.780646 11.667211 11.499406 29 C 9.385732 8.689204 3.762904 10.674524 10.056101 30 C 10.429290 9.923377 4.269876 11.754467 11.300956 31 C 11.776645 11.142502 5.705296 13.086853 12.509681 32 H 2.753431 3.844322 4.310442 3.981216 4.814150 33 H 4.137565 4.473236 3.609982 5.461309 5.725487 34 H 2.924512 4.163911 4.685053 4.205069 5.162253 35 H 4.573158 3.832832 4.106379 5.595523 4.991237 36 H 3.389147 2.998901 5.355538 4.175114 3.850428 37 H 4.567138 4.625703 4.322658 5.534446 5.580566 38 H 3.998043 2.878850 4.908505 5.047147 4.192689 39 H 3.350037 1.083006 6.583924 3.865787 2.146103 40 H 2.151686 3.865191 8.644954 1.082420 3.409506 41 H 3.838781 2.163384 8.899945 3.399324 1.083099 42 H 3.403220 4.637623 7.079727 4.051974 5.151374 43 H 7.569216 8.314967 2.211930 8.913807 9.571536 44 H 5.560411 4.719851 8.034838 6.055918 5.273249 45 H 9.259947 9.533223 2.740588 10.625848 10.873237 46 H 7.289233 6.552379 2.671270 8.554089 7.922541 47 H 11.249151 11.154623 4.655520 12.615051 12.532640 48 H 9.710399 8.759416 4.630188 10.945411 10.094107 21 22 23 24 25 21 C 0.000000 22 C 6.879723 0.000000 23 C 4.794264 8.841029 0.000000 24 C 7.831670 2.538568 9.780701 0.000000 25 C 2.090241 7.712183 5.337705 8.008292 0.000000 26 C 8.956330 3.033330 11.088179 1.400292 9.210062 27 C 7.899065 3.763338 9.717081 1.400087 7.713723 28 C 9.984858 4.413439 12.185816 2.421514 10.026699 29 C 9.045029 4.946592 10.946907 2.421522 8.666569 30 C 10.025989 5.209403 12.123473 2.794359 9.781371 31 C 11.256972 6.620916 13.394927 4.229802 10.860522 32 H 4.832048 4.222209 4.842536 5.693606 5.970142 33 H 3.240698 3.837329 6.111862 4.603661 3.883706 34 H 2.645462 4.506831 5.150956 5.941771 4.135717 35 H 6.340955 4.877890 5.741593 4.913150 6.511713 36 H 6.021099 5.792349 4.342330 6.410446 6.494741 37 H 6.910495 4.659005 5.957931 5.393344 7.551698 38 H 3.707477 5.653489 5.091710 5.580990 3.188967 39 H 4.605851 7.257932 3.369882 7.385675 4.197515 40 H 4.711247 8.512576 2.161110 9.970305 6.014903 41 H 5.593948 9.417498 2.143793 9.809657 5.321473 42 H 1.080347 6.925072 4.875357 8.200742 3.149627 43 H 7.618101 1.079845 9.810923 2.943214 8.516122 44 H 3.134324 8.550981 5.900637 8.600367 1.080344 45 H 9.173196 2.746520 11.342641 2.161853 9.651707 46 H 7.210051 4.023728 8.801605 2.145956 6.906189 47 H 10.885123 5.077514 13.182004 3.404453 10.989020 48 H 9.312368 5.884861 11.087669 3.404658 8.695666 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805045 6.145933 8.074118 7.524361 8.389760 33 H 5.744741 4.810678 6.817056 6.047978 6.947998 34 H 7.008031 6.345490 8.214014 7.654686 8.499809 35 H 6.208008 4.753271 7.158073 5.933573 7.041450 36 H 7.668585 6.415694 8.736030 7.653728 8.731089 37 H 6.494400 5.650615 7.607817 6.897243 7.785098 38 H 6.940087 5.166842 7.779491 6.241394 7.477349 39 H 8.778626 6.965432 9.658685 8.037776 9.330828 40 H 11.148105 10.201854 12.377756 11.529002 12.553613 41 H 11.191360 9.445583 12.119490 10.520482 11.815853 42 H 9.257203 8.434480 10.368245 9.638369 10.542311 43 H 2.931364 4.299551 4.260163 5.300614 5.284873 44 H 9.805612 8.155458 10.514842 8.988975 10.142692 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261746 3.316125 0.000000 34 H 9.863763 2.595878 1.778730 0.000000 35 H 8.290721 3.058536 4.274440 4.726637 0.000000 36 H 10.018357 2.494292 4.741462 4.533669 1.776111 37 H 9.103985 2.475913 4.896141 4.856740 1.774528 38 H 8.643476 4.034869 2.566636 3.477956 3.475485 39 H 10.481066 4.297681 4.508464 4.620044 3.511442 40 H 13.912671 4.513628 6.141316 4.679871 6.473338 41 H 12.961104 5.788880 6.573286 6.162817 5.545004 42 H 11.821733 4.754467 3.634864 2.541872 6.739242 43 H 6.625172 5.158061 4.668451 5.281211 5.936028 44 H 11.126439 6.907394 4.773586 5.187333 7.119398 45 H 4.584070 6.830939 6.002447 7.062416 6.641842 46 H 4.598855 5.583472 4.264751 5.810337 3.948704 47 H 2.674809 8.949361 7.732872 9.072824 8.159126 48 H 2.675666 8.055526 6.498023 8.157912 6.177766 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975365 4.812362 0.000000 39 H 3.135352 4.678218 2.401713 0.000000 40 H 4.986887 6.192084 6.023744 4.948128 0.000000 41 H 4.510854 6.278304 4.741085 2.495396 4.297308 42 H 6.247478 7.042235 4.523977 5.261204 4.306517 43 H 6.831424 5.626110 6.641824 8.315988 9.351582 44 H 7.182068 8.308154 3.713297 4.573605 6.813156 45 H 7.950682 6.658844 7.493783 9.290994 11.199999 46 H 5.620723 5.092379 4.207771 5.937770 9.433579 47 H 9.705374 8.495282 8.826155 10.719882 13.288433 48 H 7.922211 7.343375 6.295810 8.002685 11.857122 41 42 43 44 45 41 H 0.000000 42 H 6.049618 0.000000 43 H 10.460688 7.595452 0.000000 44 H 5.553265 4.165320 9.357863 0.000000 45 H 11.635335 9.351970 2.297319 10.328858 0.000000 46 H 8.421685 7.814536 4.764751 7.318262 4.294074 47 H 13.172890 11.222002 4.718018 11.487179 2.455936 48 H 10.455787 9.999480 6.316576 8.894817 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833371 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6011991688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5590602793 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2382 721. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000386 -0.000002885 -0.000001870 2 9 0.000000270 -0.000001846 -0.000000406 3 9 -0.000000216 0.000001561 0.000000173 4 8 -0.000000199 0.000001326 0.000000476 5 7 0.000000226 -0.000000877 0.000002630 6 7 0.000000033 -0.000000268 -0.000001244 7 7 -0.000000140 0.000000367 0.000003124 8 7 0.000000327 -0.000000581 0.000004515 9 7 -0.000000243 0.000001722 -0.000000151 10 6 0.000000026 0.000000135 0.000000112 11 6 0.000000026 -0.000000287 -0.000001463 12 6 0.000000189 -0.000001165 0.000001195 13 6 -0.000000057 0.000000531 0.000000111 14 6 -0.000000150 0.000000944 -0.000002532 15 6 0.000000138 -0.000001006 -0.000001524 16 6 0.000000038 -0.000000519 -0.000000106 17 6 -0.000000271 0.000001872 0.000000329 18 6 0.000000151 -0.000001203 -0.000001402 19 6 0.000000012 -0.000000138 -0.000000144 20 6 -0.000000336 0.000002243 0.000000390 21 6 0.000000164 -0.000001204 0.000003346 22 6 0.000000378 -0.000002645 -0.000001706 23 6 -0.000000177 0.000001221 0.000000153 24 6 0.000000049 -0.000000617 -0.000001166 25 6 -0.000000172 0.000000447 0.000004578 26 6 0.000000185 -0.000001340 -0.000001478 27 6 -0.000000116 0.000000708 -0.000000553 28 6 0.000000107 -0.000000745 -0.000001200 29 6 -0.000000215 0.000001327 -0.000000308 30 6 -0.000000091 0.000000595 -0.000000621 31 6 -0.000000167 0.000001169 -0.000000391 32 1 0.000000148 -0.000001148 -0.000001825 33 1 0.000000187 -0.000001196 0.000001308 34 1 0.000000314 -0.000002097 0.000000815 35 1 -0.000000275 0.000001777 -0.000002226 36 1 -0.000000236 0.000001415 -0.000002548 37 1 -0.000000119 0.000000572 -0.000003643 38 1 -0.000000216 0.000001476 0.000001523 39 1 -0.000000375 0.000002691 0.000000538 40 1 0.000000145 -0.000000995 -0.000000317 41 1 -0.000000476 0.000003351 0.000000585 42 1 0.000000398 -0.000002380 0.000003008 43 1 0.000000498 -0.000003539 -0.000001794 44 1 -0.000000132 0.000001259 0.000005285 45 1 0.000000331 -0.000002414 -0.000001944 46 1 -0.000000185 0.000001329 -0.000000294 47 1 0.000000180 -0.000001351 -0.000001490 48 1 -0.000000344 0.000002408 0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005285 RMS 0.000001445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000506 RMS 0.000000111 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= -1.23D-11 DEPred=-7.86D-11 R= 1.56D-01 Trust test= 1.56D-01 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00300 0.00353 0.00471 0.00541 0.00675 Eigenvalues --- 0.00973 0.01236 0.01414 0.01531 0.01782 Eigenvalues --- 0.01849 0.01941 0.02080 0.02099 0.02144 Eigenvalues --- 0.02161 0.02163 0.02194 0.02205 0.02212 Eigenvalues --- 0.02218 0.02223 0.02232 0.02249 0.02267 Eigenvalues --- 0.02277 0.02286 0.02322 0.02482 0.02517 Eigenvalues --- 0.02748 0.02889 0.03443 0.03936 0.04964 Eigenvalues --- 0.05361 0.05429 0.05619 0.05687 0.05770 Eigenvalues --- 0.05968 0.06292 0.06379 0.06553 0.08256 Eigenvalues --- 0.08631 0.08685 0.09363 0.12425 0.14421 Eigenvalues --- 0.14796 0.15390 0.15626 0.15872 0.15996 Eigenvalues --- 0.15999 0.16002 0.16005 0.16011 0.16028 Eigenvalues --- 0.16059 0.16112 0.16228 0.16370 0.17064 Eigenvalues --- 0.18132 0.19999 0.21988 0.22091 0.22772 Eigenvalues --- 0.23043 0.23292 0.23818 0.24098 0.24361 Eigenvalues --- 0.24594 0.24762 0.25000 0.25086 0.25237 Eigenvalues --- 0.25739 0.25977 0.26647 0.27822 0.28919 Eigenvalues --- 0.29534 0.29729 0.31598 0.32392 0.32700 Eigenvalues --- 0.33224 0.34078 0.34514 0.34542 0.34630 Eigenvalues --- 0.34672 0.34853 0.35075 0.35456 0.35487 Eigenvalues --- 0.35502 0.35573 0.35646 0.35674 0.35725 Eigenvalues --- 0.35942 0.36005 0.36073 0.36393 0.37337 Eigenvalues --- 0.40147 0.42176 0.42542 0.42815 0.43570 Eigenvalues --- 0.43813 0.44495 0.44894 0.46051 0.46482 Eigenvalues --- 0.46741 0.47272 0.47557 0.47881 0.48031 Eigenvalues --- 0.48359 0.49298 0.50600 0.51003 0.52257 Eigenvalues --- 0.52995 0.53613 0.55235 0.56524 0.61272 Eigenvalues --- 0.64582 0.67003 1.27965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-3.04036489D-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: 0.59218 0.40782 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 0.00000 0.00000 2.53308 R5 2.65693 -0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 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-0.00241 -0.00000 -0.00000 0.00000 -0.00000 -0.00241 D99 -0.00193 -0.00000 -0.00000 -0.00000 -0.00000 -0.00193 D100 3.13912 -0.00000 -0.00000 0.00000 0.00000 3.13912 D101 -3.13027 0.00000 0.00000 0.00000 0.00000 -3.13027 D102 0.02489 0.00000 -0.00000 0.00000 0.00000 0.02489 D103 0.00963 0.00000 0.00000 -0.00000 0.00000 0.00963 D104 -3.11839 -0.00000 -0.00000 -0.00000 -0.00000 -3.11839 D105 3.13232 -0.00000 -0.00000 -0.00000 -0.00000 3.13232 D106 -0.00718 -0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D107 -0.00762 -0.00000 0.00000 -0.00000 -0.00000 -0.00762 D108 3.13607 -0.00000 0.00000 0.00000 0.00000 3.13607 D109 -0.00514 -0.00000 -0.00000 0.00000 0.00000 -0.00514 D110 -3.13997 -0.00000 -0.00000 0.00000 -0.00000 -3.13997 D111 3.12309 0.00000 0.00000 0.00000 0.00000 3.12309 D112 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D113 0.00116 -0.00000 -0.00000 0.00000 -0.00000 0.00116 D114 -3.13860 0.00000 -0.00000 0.00000 0.00000 -3.13860 D115 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 0.00000 -0.00000 -0.00000 -0.00000 0.00088 D117 -0.00146 0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 -0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 0.00000 0.00000 -0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.502000D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758883 -1.708907 2.595358 2 9 0 -3.549894 -0.981846 1.771370 3 9 0 -6.992984 -0.952880 -1.393254 4 8 0 -0.814897 0.231183 -1.270379 5 7 0 -2.111711 2.017692 0.699424 6 7 0 1.553702 -1.055953 0.250850 7 7 0 -1.843988 2.724635 -0.423039 8 7 0 -3.651440 3.571108 0.626990 9 7 0 8.626118 1.001763 -1.667467 10 6 0 -1.512630 -0.224622 -0.138033 11 6 0 -0.879760 -1.584685 0.284820 12 6 0 -1.359964 0.815565 0.999479 13 6 0 -2.998400 -0.432619 -0.467549 14 6 0 -0.817430 -2.562702 -0.892878 15 6 0 0.487345 -1.413752 0.896252 16 6 0 -3.943221 -0.796300 0.490270 17 6 0 -3.470657 -0.255258 -1.767947 18 6 0 2.655980 -0.987376 1.076714 19 6 0 -5.286859 -0.977062 0.213094 20 6 0 -4.810294 -0.426559 -2.099262 21 6 0 -3.195462 2.528530 1.301666 22 6 0 2.413455 -1.305295 2.384413 23 6 0 -5.696586 -0.784494 -1.096932 24 6 0 3.950451 -0.574595 0.500786 25 6 0 -2.794205 3.643727 -0.420089 26 6 0 5.148898 -0.723960 1.209471 27 6 0 3.985160 -0.018185 -0.783521 28 6 0 6.353253 -0.318245 0.657517 29 6 0 5.184377 0.389006 -1.346555 30 6 0 6.374164 0.241675 -0.625163 31 6 0 7.619611 0.661846 -1.202067 32 1 0 -1.533298 -2.001981 1.055949 33 1 0 -0.304778 1.077911 1.097313 34 1 0 -1.724091 0.427692 1.949748 35 1 0 -0.155901 -2.177041 -1.669262 36 1 0 -1.812408 -2.713214 -1.318444 37 1 0 -0.436382 -3.529185 -0.554818 38 1 0 -1.006735 1.179317 -1.369384 39 1 0 -2.756421 0.018026 -2.534813 40 1 0 -5.984388 -1.255922 0.992403 41 1 0 -5.164711 -0.286478 -3.113102 42 1 0 -3.603667 2.118399 2.213976 43 1 0 3.097931 -1.312062 3.219585 44 1 0 -2.863446 4.390506 -1.197694 45 1 0 5.150324 -1.171932 2.196989 46 1 0 3.058047 0.092302 -1.333332 47 1 0 7.277064 -0.438542 1.211729 48 1 0 5.203446 0.821584 -2.340408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446699 0.000000 3 F 8.750545 4.676596 0.000000 4 O 4.602679 4.266601 6.291730 0.000000 5 N 5.071727 3.494948 6.085262 2.958625 0.000000 6 N 2.560235 5.325802 8.703995 3.095338 4.804556 7 N 5.961707 4.632876 6.401374 2.827422 1.353280 8 N 7.155695 4.695668 5.976100 4.775048 2.188404 9 N 9.349482 12.806857 15.743321 9.480730 11.042430 10 C 3.851532 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114942 6.370763 2.391700 3.829715 12 C 3.661871 2.936374 6.370516 2.406420 1.449229 13 C 5.012732 2.370349 4.133316 2.419268 2.855182 14 C 3.921928 4.130821 6.401513 2.819274 5.019023 15 C 1.745798 4.153513 7.836425 3.015947 4.309134 16 C 5.232020 1.352905 3.587928 3.733902 3.364034 17 C 6.248243 3.613997 3.610243 2.745408 3.619524 18 C 2.534929 6.244634 9.960143 4.363567 5.648333 19 C 6.539248 2.333515 2.343459 4.864051 4.391654 20 C 7.395918 4.108375 2.353634 4.133144 4.592315 21 C 5.938548 3.559352 5.814119 4.190502 1.340958 22 C 1.716104 6.003497 10.142783 5.112780 5.861617 23 C 7.494039 3.588090 1.340451 4.989246 4.891877 24 C 3.982462 7.618098 11.112572 5.147314 6.596152 25 C 7.097045 5.173923 6.301237 4.035605 2.088803 26 C 4.707764 8.720735 12.419818 6.529073 7.777741 27 C 4.968323 8.014559 11.034721 4.831124 6.596648 28 C 6.081624 9.987660 13.517783 7.443186 8.781456 29 C 6.286884 9.374870 12.251161 6.001832 7.750584 30 C 6.760763 10.282378 13.442379 7.217964 8.770339 31 C 8.192100 11.674797 14.702782 8.445771 10.007628 32 H 2.776647 2.370477 6.075144 3.303774 4.076695 33 H 3.337943 3.902272 7.420184 2.565762 2.075214 34 H 3.338716 2.313476 6.390843 3.351786 2.059529 35 H 4.386680 4.978517 6.951292 2.528424 5.199197 36 H 4.789365 3.945053 5.471995 3.109150 5.151974 37 H 3.829579 4.646939 7.094318 3.846514 5.928549 38 H 5.213293 4.582862 6.354684 0.972400 2.490745 39 H 6.454325 4.491387 4.493804 2.326746 3.856761 40 H 6.945960 2.570733 2.607769 5.835693 5.079371 41 H 8.348579 5.191265 2.597027 4.752314 5.400496 42 H 5.815975 3.132141 5.825147 4.845570 2.128366 43 H 2.453220 6.811750 11.101074 6.152365 6.676739 44 H 8.044336 6.176464 6.755968 4.637004 3.129602 45 H 4.442049 8.712696 12.664823 7.040968 8.071775 46 H 4.895418 7.379557 10.105406 3.875945 5.879254 47 H 6.783432 10.855018 14.514984 8.490537 9.718263 48 H 7.107694 9.837685 12.361178 6.141171 8.011415 6 7 8 9 10 6 N 0.000000 7 N 5.127501 0.000000 8 N 6.974573 2.255207 0.000000 9 N 7.611387 10.683633 12.751647 0.000000 10 C 3.200739 2.981466 4.423498 10.326539 0.000000 11 C 2.490471 4.472252 5.863573 10.043050 1.558557 12 C 3.542947 2.429482 3.603141 10.337752 1.548945 13 C 4.650406 3.361978 4.201702 11.773983 1.536020 14 C 3.033261 5.406524 6.925693 10.123537 2.553373 15 C 1.296797 4.929695 6.484664 8.868315 2.546306 16 C 5.508258 4.199750 4.379279 12.879331 2.574754 17 C 5.473650 3.651656 4.517685 12.162326 2.547829 18 C 1.379048 6.023122 7.795228 6.865112 4.408482 19 C 6.841120 5.095153 4.850954 14.178265 3.864487 20 C 6.813194 4.640983 4.975614 13.519014 3.842108 21 C 6.042127 2.199896 1.322903 12.283995 3.533342 22 C 2.313750 6.499842 7.978144 7.767717 4.790066 23 C 7.379490 5.254581 5.111340 14.444933 4.328791 24 C 2.457353 6.731560 8.659765 5.389628 5.511427 25 C 6.437503 1.321988 1.355175 11.788118 4.084864 26 C 3.735587 7.966075 9.809834 4.831766 6.814768 27 C 2.838816 6.452285 8.555129 4.833234 5.539401 28 C 4.872913 8.810305 10.734145 3.509115 7.906565 29 C 4.221541 7.463643 9.596474 3.510561 6.832786 30 C 5.068342 8.587431 10.637939 2.595271 7.915570 31 C 6.469703 9.717082 11.783286 1.159827 9.236656 32 H 3.327570 4.962341 5.977445 10.938611 2.141267 33 H 2.953611 2.718886 4.199689 9.349370 2.163695 34 H 3.978867 3.304609 3.917324 10.979101 2.197513 35 H 2.804712 5.331898 7.108641 9.339628 2.827952 36 H 4.066927 5.511166 6.830772 11.085383 2.770619 37 H 3.275120 6.411629 7.883364 10.192958 3.500308 38 H 3.765293 1.996139 4.086641 9.639100 1.934735 39 H 5.243139 3.552163 4.839674 11.457846 2.711171 40 H 7.577116 5.915338 5.373675 15.021283 4.726319 41 H 7.552836 5.227853 5.582046 13.926105 4.710897 42 H 6.366225 3.227668 2.152016 12.879446 3.923535 43 H 3.356132 7.347529 8.724729 7.732912 5.806323 44 H 7.160544 2.101074 2.149841 11.988092 4.924123 45 H 4.091039 8.424261 10.120888 5.633837 7.123530 46 H 2.468031 5.638064 7.807828 5.651741 4.735005 47 H 5.836211 9.791412 11.655532 3.490587 8.895299 48 H 4.853905 7.547466 9.735211 3.492850 7.144975 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526252 2.528755 0.000000 14 C 1.532115 3.909993 3.078114 0.000000 15 C 1.507329 2.897078 3.869495 2.494696 0.000000 16 C 3.169946 3.087170 1.393689 3.847576 4.491769 17 C 3.562861 3.641474 1.394819 3.623487 4.909771 18 C 3.672238 4.402769 5.887658 4.292496 2.217508 19 C 4.449368 4.387757 2.448824 4.869622 5.830852 20 C 4.740697 4.801026 2.438337 4.686303 6.165439 21 C 4.828560 2.528758 3.455048 6.032554 5.410085 22 C 3.915560 4.544753 6.179274 4.770778 2.436449 23 C 5.074580 5.075570 2.792874 5.197098 6.527615 24 C 4.939419 5.511965 7.017433 5.350473 3.585204 25 C 5.612333 3.474294 4.081733 6.530768 6.170852 26 C 6.159589 6.691750 8.323205 6.587709 4.722711 27 C 5.221371 5.696015 7.002978 5.436120 4.123586 28 C 7.352499 7.803600 9.419780 7.672027 5.972102 29 C 6.582598 6.965216 8.270765 6.703737 5.508378 30 C 7.535454 7.923733 9.398110 7.723679 6.301570 31 C 8.916111 9.246794 10.699510 9.037531 7.718825 32 H 1.093567 2.823437 2.632578 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180638 2.622264 34 H 2.744912 1.089057 2.864842 4.224336 3.064510 35 H 2.166401 4.186602 3.544986 1.090471 2.752860 36 H 2.171145 4.246146 2.707713 1.092585 3.447078 37 H 2.163945 4.705921 4.019984 1.092507 2.726524 38 H 3.223697 2.422519 2.716316 3.776983 3.753584 39 H 3.747115 3.882960 2.129605 3.621574 4.933986 40 H 5.163913 5.067189 3.424239 5.653266 6.474372 41 H 5.620678 5.709984 3.422457 5.386041 7.020784 42 H 4.985393 2.864713 3.750282 6.271233 5.563170 43 H 4.950675 5.415579 7.178692 5.814335 3.496194 44 H 6.468057 4.457379 4.879944 7.254391 7.021526 45 H 6.339453 6.911442 8.605117 6.862624 4.847037 46 H 4.575699 5.048162 6.140495 4.718302 3.721257 47 H 8.288943 8.730183 10.411780 8.629152 6.866648 48 H 7.048925 7.364322 8.505933 7.056889 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627963 6.794394 0.000000 19 C 1.383786 2.782825 7.989658 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503142 4.153039 6.830196 4.224702 4.786079 22 C 6.652382 7.277874 1.367467 8.007321 8.547402 23 C 2.365087 2.384347 8.633149 1.386047 1.385025 24 C 7.896793 7.766723 1.475716 9.250549 9.139630 25 C 4.675771 4.180478 7.306987 5.288283 4.842672 26 C 9.120807 9.131344 2.510309 10.486269 10.498651 27 C 8.067666 7.524262 2.483249 9.374595 8.902694 28 C 10.308922 10.119093 3.780646 11.667208 11.499406 29 C 9.385730 8.689204 3.762904 10.674522 10.056101 30 C 10.429287 9.923377 4.269876 11.754465 11.300956 31 C 11.776641 11.142502 5.705296 13.086850 12.509681 32 H 2.753432 3.844319 4.310442 3.981216 4.814147 33 H 4.137564 4.473237 3.609975 5.461308 5.725487 34 H 2.924512 4.163913 4.685044 4.205070 5.162255 35 H 4.573163 3.832832 4.106381 5.595529 4.991239 36 H 3.389154 2.998898 5.355539 4.175121 3.850427 37 H 4.567142 4.625701 4.322660 5.534451 5.580565 38 H 3.998040 2.878849 4.908507 5.047144 4.192687 39 H 3.350037 1.083006 6.583924 3.865787 2.146103 40 H 2.151686 3.865191 8.644952 1.082420 3.409506 41 H 3.838781 2.163384 8.899945 3.399324 1.083099 42 H 3.403224 4.637634 7.079716 4.051980 5.151387 43 H 7.569213 8.314966 2.211930 8.913804 9.571534 44 H 5.560404 4.719853 8.034837 6.055909 5.273250 45 H 9.259943 9.533222 2.740589 10.625846 10.873236 46 H 7.289232 6.552379 2.671270 8.554089 7.922542 47 H 11.249147 11.154622 4.655520 12.615048 12.532639 48 H 9.710397 8.759416 4.630188 10.945410 10.094108 21 22 23 24 25 21 C 0.000000 22 C 6.879717 0.000000 23 C 4.794270 8.841027 0.000000 24 C 7.831659 2.538568 9.780700 0.000000 25 C 2.090241 7.712183 5.337702 8.008286 0.000000 26 C 8.956313 3.033329 11.088177 1.400292 9.210051 27 C 7.899057 3.763338 9.717081 1.400087 7.713720 28 C 9.984839 4.413439 12.185815 2.421515 10.026686 29 C 9.045017 4.946593 10.946906 2.421522 8.666563 30 C 10.025972 5.209403 12.123473 2.794359 9.781360 31 C 11.256953 6.620916 13.394926 4.229802 10.860510 32 H 4.832049 4.222209 4.842534 5.693606 5.970142 33 H 3.240696 3.837327 6.111862 4.603650 3.883706 34 H 2.645461 4.506824 5.150958 5.941760 4.135717 35 H 6.340958 4.877890 5.741597 4.913153 6.511714 36 H 6.021104 5.792349 4.342334 6.410448 6.494741 37 H 6.910497 4.659006 5.957933 5.393349 7.551698 38 H 3.707480 5.653494 5.091707 5.580990 3.188969 39 H 4.605862 7.257932 3.369883 7.385676 4.197522 40 H 4.711245 8.512573 2.161110 9.970303 6.014894 41 H 5.593960 9.417497 2.143793 9.809658 5.321478 42 H 1.080347 6.925062 4.875368 8.200728 3.149627 43 H 7.618094 1.079845 9.810921 2.943215 8.516122 44 H 3.134324 8.550983 5.900632 8.600364 1.080344 45 H 9.173176 2.746518 11.342640 2.161853 9.651695 46 H 7.210049 4.023730 8.801606 2.145956 6.906193 47 H 10.885100 5.077513 13.182003 3.404453 10.989005 48 H 9.312359 5.884861 11.087669 3.404658 8.695662 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805046 6.145932 8.074119 7.524360 8.389761 33 H 5.744728 4.810669 6.817040 6.047967 6.947984 34 H 7.008016 6.345481 8.213998 7.654675 8.499795 35 H 6.208014 4.753271 7.158079 5.933574 7.041454 36 H 7.668590 6.415694 8.736035 7.653729 8.731092 37 H 6.494409 5.650616 7.607827 6.897246 7.785106 38 H 6.940085 5.166843 7.779488 6.241393 7.477346 39 H 8.778626 6.965433 9.658685 8.037777 9.330829 40 H 11.148101 10.201853 12.377753 11.528999 12.553610 41 H 11.191361 9.445584 12.119491 10.520484 11.815854 42 H 9.257182 8.434470 10.368223 9.638355 10.542291 43 H 2.931363 4.299553 4.260163 5.300615 5.284874 44 H 9.805604 8.155458 10.514831 8.988972 10.142683 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261731 3.316128 0.000000 34 H 9.863749 2.595880 1.778730 0.000000 35 H 8.290725 3.058536 4.274437 4.726636 0.000000 36 H 10.018361 2.494293 4.741462 4.533671 1.776111 37 H 9.103993 2.475913 4.896140 4.856740 1.774528 38 H 8.643472 4.034869 2.566637 3.477957 3.475484 39 H 10.481066 4.297677 4.508465 4.620046 3.511439 40 H 13.912668 4.513629 6.141315 4.679871 6.473344 41 H 12.961105 5.788876 6.573287 6.162820 5.545005 42 H 11.821711 4.754470 3.634862 2.541871 6.739246 43 H 6.625172 5.158061 4.668450 5.281205 5.936028 44 H 11.126428 6.907394 4.773587 5.187332 7.119399 45 H 4.584070 6.830941 6.002434 7.062401 6.641849 46 H 4.598855 5.583470 4.264746 5.810332 3.948700 47 H 2.674809 8.949363 7.732855 9.072807 8.159133 48 H 2.675666 8.055525 6.498012 8.157902 6.177765 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975362 4.812361 0.000000 39 H 3.135344 4.678212 2.401712 0.000000 40 H 4.986896 6.192091 6.023741 4.948128 0.000000 41 H 4.510850 6.278301 4.741083 2.495396 4.297308 42 H 6.247486 7.042238 4.523981 5.261216 4.306520 43 H 6.831424 5.626110 6.641829 8.315988 9.351578 44 H 7.182067 8.308155 3.713298 4.573611 6.813145 45 H 7.950689 6.658856 7.493782 9.290994 11.199996 46 H 5.620719 5.092376 4.207774 5.937771 9.433578 47 H 9.705381 8.495294 8.826152 10.719882 13.288429 48 H 7.922210 7.343376 6.295809 8.002686 11.857120 41 42 43 44 45 41 H 0.000000 42 H 6.049633 0.000000 43 H 10.460687 7.595441 0.000000 44 H 5.553268 4.165320 9.357865 0.000000 45 H 11.635335 9.351947 2.297315 10.328848 0.000000 46 H 8.421687 7.814531 4.764754 7.318268 4.294074 47 H 13.172891 11.221976 4.718016 11.487165 2.455936 48 H 10.455789 9.999469 6.316578 8.894816 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833370 0.0627954 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6014425169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5593036292 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3402 2666. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3611 233. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000401 -0.000002816 -0.000001852 2 9 0.000000273 -0.000001939 -0.000000402 3 9 -0.000000210 0.000001527 0.000000156 4 8 -0.000000190 0.000001371 0.000000478 5 7 0.000000105 -0.000000681 0.000002561 6 7 0.000000035 -0.000000343 -0.000001306 7 7 0.000000035 0.000000523 0.000003460 8 7 0.000000035 -0.000000694 0.000004516 9 7 -0.000000241 0.000001647 -0.000000182 10 6 -0.000000027 0.000000147 0.000000072 11 6 0.000000041 -0.000000341 -0.000001472 12 6 0.000000143 -0.000001045 0.000001194 13 6 -0.000000079 0.000000506 0.000000093 14 6 -0.000000169 0.000000947 -0.000002538 15 6 0.000000127 -0.000000973 -0.000001487 16 6 0.000000074 -0.000000497 -0.000000162 17 6 -0.000000271 0.000001940 0.000000385 18 6 0.000000163 -0.000001226 -0.000001367 19 6 0.000000048 -0.000000242 -0.000000113 20 6 -0.000000323 0.000002308 0.000000385 21 6 0.000000254 -0.000001531 0.000003333 22 6 0.000000353 -0.000002605 -0.000001676 23 6 -0.000000191 0.000001225 0.000000138 24 6 0.000000088 -0.000000591 -0.000001116 25 6 0.000000061 0.000000437 0.000004386 26 6 0.000000194 -0.000001408 -0.000001489 27 6 -0.000000114 0.000000822 -0.000000541 28 6 0.000000106 -0.000000838 -0.000001252 29 6 -0.000000204 0.000001398 -0.000000287 30 6 -0.000000093 0.000000570 -0.000000642 31 6 -0.000000188 0.000001212 -0.000000363 32 1 0.000000150 -0.000001149 -0.000001820 33 1 0.000000182 -0.000001212 0.000001307 34 1 0.000000319 -0.000002119 0.000000831 35 1 -0.000000281 0.000001776 -0.000002225 36 1 -0.000000230 0.000001413 -0.000002547 37 1 -0.000000119 0.000000579 -0.000003636 38 1 -0.000000186 0.000001441 0.000001546 39 1 -0.000000406 0.000002757 0.000000548 40 1 0.000000147 -0.000001059 -0.000000326 41 1 -0.000000486 0.000003399 0.000000599 42 1 0.000000357 -0.000002377 0.000002920 43 1 0.000000490 -0.000003531 -0.000001803 44 1 -0.000000137 0.000001313 0.000005287 45 1 0.000000340 -0.000002470 -0.000001983 46 1 -0.000000211 0.000001413 -0.000000270 47 1 0.000000193 -0.000001446 -0.000001523 48 1 -0.000000356 0.000002463 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005287 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000072 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 1.27D-11 DEPred=-2.50D-11 R=-5.09D-01 Trust test=-5.09D-01 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00300 0.00353 0.00471 0.00541 0.00675 Eigenvalues --- 0.00973 0.01236 0.01414 0.01531 0.01782 Eigenvalues --- 0.01849 0.01941 0.02080 0.02099 0.02144 Eigenvalues --- 0.02161 0.02163 0.02194 0.02205 0.02212 Eigenvalues --- 0.02218 0.02223 0.02232 0.02249 0.02267 Eigenvalues --- 0.02277 0.02286 0.02322 0.02482 0.02517 Eigenvalues --- 0.02748 0.02889 0.03443 0.03936 0.04964 Eigenvalues --- 0.05361 0.05429 0.05619 0.05687 0.05770 Eigenvalues --- 0.05968 0.06292 0.06379 0.06553 0.08256 Eigenvalues --- 0.08631 0.08685 0.09363 0.12425 0.14421 Eigenvalues --- 0.14796 0.15390 0.15626 0.15872 0.15996 Eigenvalues --- 0.15999 0.16002 0.16005 0.16011 0.16028 Eigenvalues --- 0.16059 0.16112 0.16228 0.16370 0.17064 Eigenvalues --- 0.18132 0.19999 0.21988 0.22091 0.22772 Eigenvalues --- 0.23043 0.23292 0.23818 0.24098 0.24361 Eigenvalues --- 0.24594 0.24762 0.25000 0.25086 0.25237 Eigenvalues --- 0.25739 0.25977 0.26647 0.27822 0.28919 Eigenvalues --- 0.29534 0.29729 0.31598 0.32392 0.32700 Eigenvalues --- 0.33224 0.34078 0.34514 0.34542 0.34630 Eigenvalues --- 0.34672 0.34853 0.35075 0.35456 0.35487 Eigenvalues --- 0.35502 0.35573 0.35646 0.35674 0.35725 Eigenvalues --- 0.35942 0.36005 0.36073 0.36393 0.37337 Eigenvalues --- 0.40147 0.42176 0.42542 0.42815 0.43570 Eigenvalues --- 0.43813 0.44495 0.44894 0.46051 0.46482 Eigenvalues --- 0.46741 0.47272 0.47557 0.47881 0.48031 Eigenvalues --- 0.48359 0.49298 0.50600 0.51003 0.52257 Eigenvalues --- 0.52995 0.53613 0.55235 0.56524 0.61272 Eigenvalues --- 0.64582 0.67003 1.27965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.25797359D-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: 0.63011 0.36989 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 -0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 0.00000 2.73865 R9 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 -0.00000 0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 0.00000 -0.00000 0.00000 2.84844 R21 2.06654 0.00000 -0.00000 0.00000 0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 -0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 -0.00000 0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 -0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 0.00000 -0.00000 2.04658 R32 2.58414 0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 0.00000 0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 0.00000 -0.00000 0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 0.00000 -0.00000 2.04676 R38 2.04156 -0.00000 -0.00000 0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 -0.00000 0.00000 -0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 0.00000 -0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 0.00000 -0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 -0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 0.00000 0.00000 -0.00000 0.00000 2.04757 R47 2.64509 0.00000 0.00000 -0.00000 0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 0.00000 2.04846 R49 2.64407 -0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 -0.00000 -0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 -0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 -0.00000 -0.00000 0.00000 -0.00000 2.09721 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 -0.00000 -0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 0.00000 -0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 0.00000 -0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 -0.00000 0.00000 -0.00000 0.00000 1.79082 A9 1.87538 0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 0.00000 0.00000 -0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 -0.00000 -0.00000 0.00000 0.00000 1.92177 A15 1.94445 -0.00000 -0.00000 0.00000 -0.00000 1.94445 A16 1.95992 0.00000 -0.00000 0.00000 0.00000 1.95992 A17 1.85630 -0.00000 0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 -0.00000 -0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 0.00000 0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 0.00000 0.00000 -0.00000 0.00000 1.87472 A21 1.93250 -0.00000 -0.00000 0.00000 0.00000 1.93250 A22 1.89715 0.00000 -0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 0.00000 0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 -0.00000 -0.00000 0.00000 0.00000 1.94837 A26 1.90769 -0.00000 0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 -0.00000 -0.00000 0.00000 0.00000 2.14558 A28 2.10632 0.00000 0.00000 -0.00000 0.00000 2.10632 A29 2.03128 0.00000 -0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 0.00000 0.00000 -0.00000 0.00000 1.92431 A31 1.92868 0.00000 -0.00000 0.00000 0.00000 1.92868 A32 1.91882 -0.00000 -0.00000 0.00000 -0.00000 1.91882 A33 1.90060 0.00000 0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 0.00000 -0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 0.00000 0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18366 -0.00000 -0.00000 -0.00000 -0.00000 2.18366 A39 2.08228 -0.00000 0.00000 0.00000 0.00000 2.08228 A40 2.04210 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 A41 2.15878 0.00000 -0.00000 0.00000 0.00000 2.15878 A42 2.13251 -0.00000 -0.00000 0.00000 -0.00000 2.13251 A43 2.05890 0.00000 0.00000 0.00000 0.00000 2.05890 A44 2.09175 -0.00000 -0.00000 -0.00000 -0.00000 2.09175 A45 2.00355 -0.00000 0.00000 0.00000 0.00000 2.00355 A46 2.07296 -0.00000 -0.00000 0.00000 -0.00000 2.07296 A47 2.20659 0.00000 -0.00000 -0.00000 -0.00000 2.20659 A48 2.04676 -0.00000 -0.00000 0.00000 -0.00000 2.04676 A49 2.11199 0.00000 -0.00000 0.00000 0.00000 2.11199 A50 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A51 2.06676 0.00000 0.00000 0.00000 0.00000 2.06676 A52 2.12037 -0.00000 -0.00000 -0.00000 -0.00000 2.12037 A53 2.09606 -0.00000 -0.00000 0.00000 0.00000 2.09606 A54 1.92810 -0.00000 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2.10697 A73 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A75 2.08884 0.00000 0.00000 -0.00000 -0.00000 2.08884 A76 2.09973 -0.00000 -0.00000 -0.00000 -0.00000 2.09973 A77 2.09460 -0.00000 0.00000 0.00000 0.00000 2.09460 A78 2.08907 -0.00000 -0.00000 -0.00000 -0.00000 2.08907 A79 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A80 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A81 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A82 2.09249 0.00000 -0.00000 -0.00000 -0.00000 2.09249 A83 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A84 3.14110 0.00000 0.00000 -0.00000 -0.00000 3.14110 A85 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00687 -0.00000 -0.00000 0.00000 0.00000 0.00687 D2 3.14068 -0.00000 -0.00000 -0.00000 -0.00000 3.14068 D3 -0.00551 0.00000 -0.00000 -0.00000 -0.00000 -0.00551 D4 3.12241 0.00000 -0.00000 0.00000 0.00000 3.12241 D5 -2.83878 -0.00000 0.00000 -0.00000 0.00000 -2.83878 D6 -0.75326 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.392796D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708900 2.595360 2 9 0 -3.549896 -0.981847 1.771369 3 9 0 -6.992981 -0.952890 -1.393261 4 8 0 -0.814896 0.231188 -1.270375 5 7 0 -2.111716 2.017694 0.699427 6 7 0 1.553703 -1.055949 0.250851 7 7 0 -1.843992 2.724639 -0.423034 8 7 0 -3.651449 3.571106 0.626990 9 7 0 8.626122 1.001749 -1.667473 10 6 0 -1.512630 -0.224618 -0.138031 11 6 0 -0.879759 -1.584680 0.284822 12 6 0 -1.359968 0.815568 0.999482 13 6 0 -2.998400 -0.432618 -0.467549 14 6 0 -0.817428 -2.562698 -0.892875 15 6 0 0.487346 -1.413747 0.896254 16 6 0 -3.943222 -0.796302 0.490268 17 6 0 -3.470656 -0.255258 -1.767948 18 6 0 2.655981 -0.987372 1.076715 19 6 0 -5.286858 -0.977067 0.213090 20 6 0 -4.810292 -0.426562 -2.099265 21 6 0 -3.195470 2.528529 1.301666 22 6 0 2.413457 -1.305289 2.384414 23 6 0 -5.696584 -0.784499 -1.096936 24 6 0 3.950453 -0.574594 0.500786 25 6 0 -2.794211 3.643729 -0.420086 26 6 0 5.148900 -0.723965 1.209469 27 6 0 3.985162 -0.018182 -0.783521 28 6 0 6.353255 -0.318253 0.657513 29 6 0 5.184379 0.389006 -1.346555 30 6 0 6.374166 0.241669 -0.625166 31 6 0 7.619614 0.661836 -1.202071 32 1 0 -1.533297 -2.001977 1.055951 33 1 0 -0.304782 1.077915 1.097318 34 1 0 -1.724096 0.427694 1.949751 35 1 0 -0.155900 -2.177036 -1.669260 36 1 0 -1.812407 -2.713211 -1.318442 37 1 0 -0.436379 -3.529180 -0.554816 38 1 0 -1.006736 1.179323 -1.369380 39 1 0 -2.756419 0.018028 -2.534813 40 1 0 -5.984388 -1.255929 0.992398 41 1 0 -5.164707 -0.286482 -3.113105 42 1 0 -3.603676 2.118396 2.213975 43 1 0 3.097932 -1.312057 3.219585 44 1 0 -2.863451 4.390508 -1.197691 45 1 0 5.150326 -1.171938 2.196986 46 1 0 3.058049 0.092309 -1.333330 47 1 0 7.277067 -0.438554 1.211724 48 1 0 5.203448 0.821585 -2.340408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446701 0.000000 3 F 8.750546 4.676596 0.000000 4 O 4.602678 4.266601 6.291730 0.000000 5 N 5.071727 3.494949 6.085265 2.958625 0.000000 6 N 2.560235 5.325804 8.703995 3.095338 4.804560 7 N 5.961706 4.632878 6.401378 2.827423 1.353280 8 N 7.155696 4.695668 5.976101 4.775047 2.188404 9 N 9.349482 12.806862 15.743322 9.480732 11.042442 10 C 3.851532 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114942 6.370762 2.391700 3.829715 12 C 3.661871 2.936375 6.370517 2.406420 1.449229 13 C 5.012733 2.370349 4.133316 2.419268 2.855182 14 C 3.921928 4.130819 6.401509 2.819275 5.019023 15 C 1.745798 4.153515 7.836425 3.015946 4.309135 16 C 5.232021 1.352905 3.587928 3.733902 3.364035 17 C 6.248243 3.613997 3.610243 2.745408 3.619525 18 C 2.534929 6.244637 9.960142 4.363567 5.648337 19 C 6.539250 2.333515 2.343459 4.864051 4.391656 20 C 7.395919 4.108375 2.353634 4.133144 4.592317 21 C 5.938549 3.559351 5.814120 4.190502 1.340958 22 C 1.716103 6.003500 10.142784 5.112779 5.861620 23 C 7.494040 3.588090 1.340451 4.989246 4.891879 24 C 3.982462 7.618102 11.112572 5.147315 6.596159 25 C 7.097044 5.173924 6.301240 4.035605 2.088803 26 C 4.707763 8.720739 12.419818 6.529074 7.777749 27 C 4.968323 8.014562 11.034721 4.831125 6.596654 28 C 6.081624 9.987664 13.517783 7.443187 8.781466 29 C 6.286884 9.374873 12.251161 6.001834 7.750592 30 C 6.760763 10.282382 13.442379 7.217966 8.770349 31 C 8.192100 11.674802 14.702783 8.445773 10.007639 32 H 2.776647 2.370477 6.075143 3.303774 4.076694 33 H 3.337942 3.902272 7.420185 2.565762 2.075214 34 H 3.338717 2.313476 6.390844 3.351786 2.059529 35 H 4.386680 4.978515 6.951286 2.528425 5.199197 36 H 4.789365 3.945050 5.471990 3.109152 5.151974 37 H 3.829580 4.646938 7.094314 3.846515 5.928549 38 H 5.213292 4.582862 6.354685 0.972400 2.490745 39 H 6.454325 4.491387 4.493804 2.326747 3.856761 40 H 6.945962 2.570733 2.607769 5.835693 5.079373 41 H 8.348579 5.191265 2.597027 4.752314 5.400498 42 H 5.815976 3.132140 5.825146 4.845569 2.128366 43 H 2.453220 6.811754 11.101075 6.152364 6.676742 44 H 8.044335 6.176465 6.755972 4.637004 3.129602 45 H 4.442049 8.712700 12.664823 7.040968 8.071784 46 H 4.895418 7.379559 10.105405 3.875945 5.879258 47 H 6.783432 10.855022 14.514984 8.490539 9.718275 48 H 7.107694 9.837688 12.361178 6.141173 8.011423 6 7 8 9 10 6 N 0.000000 7 N 5.127504 0.000000 8 N 6.974577 2.255207 0.000000 9 N 7.611387 10.683645 12.751663 0.000000 10 C 3.200740 2.981467 4.423497 10.326542 0.000000 11 C 2.490471 4.472252 5.863572 10.043050 1.558557 12 C 3.542951 2.429482 3.603141 10.337762 1.548945 13 C 4.650406 3.361980 4.201701 11.773986 1.536020 14 C 3.033260 5.406525 6.925692 10.123534 2.553373 15 C 1.296797 4.929695 6.484665 8.868315 2.546307 16 C 5.508259 4.199751 4.379278 12.879334 2.574754 17 C 5.473649 3.651659 4.517684 12.162327 2.547829 18 C 1.379048 6.023125 7.795233 6.865111 4.408483 19 C 6.841120 5.095156 4.850954 14.178267 3.864487 20 C 6.813193 4.640987 4.975614 13.519014 3.842108 21 C 6.042130 2.199896 1.322903 12.284010 3.533341 22 C 2.313750 6.499843 7.978148 7.767717 4.790067 23 C 7.379490 5.254585 5.111340 14.444934 4.328791 24 C 2.457353 6.731565 8.659773 5.389628 5.511429 25 C 6.437506 1.321988 1.355175 11.788132 4.084864 26 C 3.735586 7.966082 9.809845 4.831765 6.814770 27 C 2.838816 6.452290 8.555136 4.833234 5.539403 28 C 4.872912 8.810314 10.734158 3.509115 7.906568 29 C 4.221541 7.463650 9.596483 3.510561 6.832788 30 C 5.068342 8.587440 10.637951 2.595271 7.915572 31 C 6.469702 9.717093 11.783301 1.159827 9.236659 32 H 3.327570 4.962341 5.977444 10.938611 2.141267 33 H 2.953616 2.718885 4.199689 9.349381 2.163695 34 H 3.978871 3.304609 3.917324 10.979110 2.197513 35 H 2.804711 5.331900 7.108640 9.339625 2.827952 36 H 4.066926 5.511167 6.830770 11.085379 2.770619 37 H 3.275118 6.411630 7.883363 10.192951 3.500308 38 H 3.765293 1.996139 4.086640 9.639105 1.934735 39 H 5.243138 3.552165 4.839673 11.457846 2.711171 40 H 7.577117 5.915341 5.373677 15.021286 4.726319 41 H 7.552834 5.227856 5.582047 13.926104 4.710897 42 H 6.366229 3.227668 2.152016 12.879461 3.923534 43 H 3.356132 7.347531 8.724734 7.732912 5.806324 44 H 7.160546 2.101074 2.149841 11.988106 4.924123 45 H 4.091038 8.424268 10.120899 5.633837 7.123532 46 H 2.468032 5.638067 7.807831 5.651741 4.735006 47 H 5.836211 9.791422 11.655546 3.490587 8.895302 48 H 4.853905 7.547473 9.735220 3.492850 7.144978 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526252 2.528755 0.000000 14 C 1.532115 3.909993 3.078113 0.000000 15 C 1.507329 2.897079 3.869495 2.494696 0.000000 16 C 3.169945 3.087171 1.393689 3.847574 4.491769 17 C 3.562861 3.641475 1.394819 3.623485 4.909770 18 C 3.672238 4.402773 5.887659 4.292495 2.217508 19 C 4.449367 4.387758 2.448824 4.869619 5.830852 20 C 4.740696 4.801026 2.438337 4.686300 6.165439 21 C 4.828559 2.528758 3.455047 6.032552 5.410086 22 C 3.915560 4.544756 6.179275 4.770778 2.436449 23 C 5.074579 5.075571 2.792874 5.197094 6.527614 24 C 4.939419 5.511971 7.017434 5.350471 3.585204 25 C 5.612333 3.474294 4.081733 6.530768 6.170853 26 C 6.159588 6.691758 8.323206 6.587706 4.722710 27 C 5.221372 5.696021 7.002980 5.436119 4.123586 28 C 7.352498 7.803609 9.419782 7.672023 5.972102 29 C 6.582598 6.965222 8.270767 6.703735 5.508378 30 C 7.535454 7.923741 9.398112 7.723676 6.301570 31 C 8.916110 9.246803 10.699512 9.037527 7.718825 32 H 1.093567 2.823437 2.632578 2.150535 2.110572 33 H 2.842563 1.091703 3.462094 4.180638 2.622265 34 H 2.744912 1.089057 2.864843 4.224336 3.064511 35 H 2.166401 4.186603 3.544984 1.090471 2.752860 36 H 2.171145 4.246145 2.707712 1.092585 3.447078 37 H 2.163945 4.705921 4.019983 1.092507 2.726524 38 H 3.223697 2.422519 2.716316 3.776984 3.753583 39 H 3.747115 3.882961 2.129605 3.621573 4.933985 40 H 5.163912 5.067190 3.424239 5.653262 6.474372 41 H 5.620677 5.709985 3.422457 5.386038 7.020783 42 H 4.985392 2.864713 3.750280 6.271231 5.563172 43 H 4.950675 5.415582 7.178693 5.814335 3.496194 44 H 6.468057 4.457379 4.879945 7.254391 7.021526 45 H 6.339452 6.911449 8.605119 6.862619 4.847036 46 H 4.575701 5.048166 6.140496 4.718303 3.721258 47 H 8.288942 8.730192 10.411783 8.629147 6.866647 48 H 7.048926 7.364328 8.505935 7.056888 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627964 6.794393 0.000000 19 C 1.383786 2.782825 7.989659 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503142 4.153038 6.830201 4.224702 4.786079 22 C 6.652384 7.277874 1.367467 8.007323 8.547402 23 C 2.365087 2.384347 8.633149 1.386047 1.385025 24 C 7.896795 7.766723 1.475716 9.250550 9.139630 25 C 4.675772 4.180479 7.306990 5.288285 4.842674 26 C 9.120809 9.131344 2.510309 10.486271 10.498651 27 C 8.067668 7.524262 2.483249 9.374596 8.902694 28 C 10.308925 10.119094 3.780646 11.667210 11.499406 29 C 9.385732 8.689204 3.762905 10.674524 10.056101 30 C 10.429289 9.923377 4.269876 11.754467 11.300956 31 C 11.776644 11.142502 5.705296 13.086853 12.509681 32 H 2.753432 3.844319 4.310442 3.981216 4.814147 33 H 4.137565 4.473237 3.609980 5.461309 5.725488 34 H 2.924513 4.163914 4.685048 4.205071 5.162256 35 H 4.573160 3.832829 4.106380 5.595525 4.991235 36 H 3.389151 2.998896 5.355538 4.175117 3.850424 37 H 4.567140 4.625699 4.322658 5.534448 5.580562 38 H 3.998041 2.878850 4.908508 5.047145 4.192688 39 H 3.350037 1.083006 6.583923 3.865787 2.146103 40 H 2.151686 3.865191 8.644954 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403222 4.637632 7.079722 4.051979 5.151385 43 H 7.569216 8.314966 2.211930 8.913806 9.571535 44 H 5.560405 4.719855 8.034840 6.055912 5.273253 45 H 9.259946 9.533222 2.740589 10.625847 10.873236 46 H 7.289233 6.552379 2.671270 8.554090 7.922542 47 H 11.249150 11.154622 4.655520 12.615050 12.532639 48 H 9.710399 8.759416 4.630188 10.945411 10.094107 21 22 23 24 25 21 C 0.000000 22 C 6.879721 0.000000 23 C 4.794270 8.841028 0.000000 24 C 7.831666 2.538568 9.780700 0.000000 25 C 2.090241 7.712185 5.337705 8.008292 0.000000 26 C 8.956323 3.033329 11.088178 1.400292 9.210060 27 C 7.899064 3.763338 9.717081 1.400087 7.713726 28 C 9.984851 4.413439 12.185816 2.421514 10.026697 29 C 9.045027 4.946593 10.946907 2.421522 8.666572 30 C 10.025984 5.209403 12.123473 2.794359 9.781371 31 C 11.256966 6.620916 13.394927 4.229802 10.860522 32 H 4.832048 4.222209 4.842534 5.693606 5.970141 33 H 3.240697 3.837330 6.111863 4.603658 3.883706 34 H 2.645461 4.506828 5.150959 5.941766 4.135717 35 H 6.340957 4.877889 5.741593 4.913151 6.511714 36 H 6.021102 5.792349 4.342329 6.410447 6.494741 37 H 6.910496 4.659005 5.957929 5.393345 7.551698 38 H 3.707480 5.653493 5.091708 5.580992 3.188969 39 H 4.605861 7.257932 3.369882 7.385675 4.197523 40 H 4.711246 8.512576 2.161110 9.970305 6.014897 41 H 5.593960 9.417497 2.143793 9.809656 5.321481 42 H 1.080347 6.925067 4.875366 8.200736 3.149627 43 H 7.618099 1.079845 9.810922 2.943215 8.516124 44 H 3.134324 8.550985 5.900635 8.600370 1.080344 45 H 9.173187 2.746519 11.342640 2.161853 9.651704 46 H 7.210053 4.023729 8.801606 2.145956 6.906195 47 H 10.885114 5.077513 13.182004 3.404453 10.989017 48 H 9.312368 5.884861 11.087670 3.404658 8.695670 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805045 6.145932 8.074118 7.524361 8.389760 33 H 5.744737 4.810676 6.817050 6.047975 6.947993 34 H 7.008024 6.345486 8.214007 7.654682 8.499803 35 H 6.208011 4.753270 7.158076 5.933573 7.041451 36 H 7.668587 6.415693 8.736032 7.653728 8.731090 37 H 6.494403 5.650614 7.607820 6.897242 7.785100 38 H 6.940088 5.166845 7.779492 6.241396 7.477350 39 H 8.778626 6.965432 9.658685 8.037777 9.330828 40 H 11.148104 10.201854 12.377756 11.529001 12.553613 41 H 11.191359 9.445583 12.119489 10.520483 11.815853 42 H 9.257194 8.434477 10.368236 9.638365 10.542304 43 H 2.931363 4.299552 4.260163 5.300615 5.284874 44 H 9.805612 8.155463 10.514842 8.988980 10.142694 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261741 3.316127 0.000000 34 H 9.863758 2.595878 1.778730 0.000000 35 H 8.290722 3.058536 4.274439 4.726637 0.000000 36 H 10.018358 2.494293 4.741462 4.533670 1.776111 37 H 9.103987 2.475913 4.896141 4.856740 1.774528 38 H 8.643477 4.034869 2.566636 3.477956 3.475485 39 H 10.481066 4.297678 4.508465 4.620046 3.511437 40 H 13.912670 4.513629 6.141316 4.679872 6.473340 41 H 12.961104 5.788876 6.573288 6.162821 5.545001 42 H 11.821725 4.754468 3.634862 2.541871 6.739244 43 H 6.625172 5.158061 4.668453 5.281209 5.936027 44 H 11.126440 6.907393 4.773586 5.187332 7.119400 45 H 4.584070 6.830940 6.002442 7.062409 6.641845 46 H 4.598855 5.583471 4.264750 5.810336 3.948701 47 H 2.674809 8.949362 7.732866 9.072817 8.159129 48 H 2.675666 8.055525 6.498020 8.157909 6.177765 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975364 4.812361 0.000000 39 H 3.135344 4.678212 2.401714 0.000000 40 H 4.986891 6.192088 6.023742 4.948128 0.000000 41 H 4.510848 6.278298 4.741084 2.495396 4.297308 42 H 6.247482 7.042236 4.523980 5.261214 4.306519 43 H 6.831424 5.626108 6.641828 8.315988 9.351581 44 H 7.182068 8.308155 3.713298 4.573613 6.813148 45 H 7.950685 6.658849 7.493784 9.290993 11.199998 46 H 5.620720 5.092376 4.207775 5.937770 9.433579 47 H 9.705377 8.495286 8.826156 10.719881 13.288432 48 H 7.922210 7.343374 6.295813 8.002686 11.857122 41 42 43 44 45 41 H 0.000000 42 H 6.049631 0.000000 43 H 10.460687 7.595447 0.000000 44 H 5.553272 4.165320 9.357867 0.000000 45 H 11.635334 9.351959 2.297316 10.328856 0.000000 46 H 8.421686 7.814536 4.764753 7.318270 4.294074 47 H 13.172890 11.221991 4.718017 11.487177 2.455936 48 H 10.455788 9.999478 6.316578 8.894823 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833370 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6011759186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5590370332 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 2498 969. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 3470 3240. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 2 cycles NFock= 2 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000392 -0.000002828 -0.000001884 2 9 0.000000270 -0.000001893 -0.000000420 3 9 -0.000000261 0.000001584 0.000000168 4 8 -0.000000203 0.000001376 0.000000472 5 7 0.000000069 -0.000000652 0.000002514 6 7 0.000000022 -0.000000299 -0.000001288 7 7 -0.000000150 0.000000301 0.000003482 8 7 0.000000007 -0.000000542 0.000004591 9 7 -0.000000254 0.000001730 -0.000000154 10 6 -0.000000066 0.000000136 0.000000146 11 6 0.000000013 -0.000000293 -0.000001469 12 6 0.000000125 -0.000001010 0.000001183 13 6 -0.000000118 0.000000465 0.000000074 14 6 -0.000000159 0.000000939 -0.000002542 15 6 0.000000124 -0.000001051 -0.000001500 16 6 0.000000138 -0.000000511 -0.000000210 17 6 -0.000000217 0.000001895 0.000000448 18 6 0.000000181 -0.000001219 -0.000001367 19 6 0.000000036 -0.000000192 -0.000000103 20 6 -0.000000318 0.000002304 0.000000370 21 6 0.000000487 -0.000001612 0.000003363 22 6 0.000000363 -0.000002630 -0.000001674 23 6 -0.000000173 0.000001200 0.000000151 24 6 0.000000076 -0.000000624 -0.000001157 25 6 0.000000135 0.000000442 0.000004322 26 6 0.000000195 -0.000001375 -0.000001481 27 6 -0.000000111 0.000000750 -0.000000560 28 6 0.000000095 -0.000000772 -0.000001237 29 6 -0.000000182 0.000001358 -0.000000281 30 6 -0.000000086 0.000000599 -0.000000640 31 6 -0.000000185 0.000001152 -0.000000375 32 1 0.000000161 -0.000001152 -0.000001825 33 1 0.000000173 -0.000001229 0.000001313 34 1 0.000000331 -0.000002105 0.000000807 35 1 -0.000000278 0.000001771 -0.000002222 36 1 -0.000000218 0.000001417 -0.000002539 37 1 -0.000000117 0.000000573 -0.000003639 38 1 -0.000000184 0.000001447 0.000001511 39 1 -0.000000401 0.000002734 0.000000551 40 1 0.000000139 -0.000001027 -0.000000318 41 1 -0.000000495 0.000003397 0.000000591 42 1 0.000000355 -0.000002341 0.000002941 43 1 0.000000491 -0.000003521 -0.000001800 44 1 -0.000000165 0.000001329 0.000005262 45 1 0.000000333 -0.000002437 -0.000001964 46 1 -0.000000203 0.000001360 -0.000000285 47 1 0.000000185 -0.000001385 -0.000001501 48 1 -0.000000352 0.000002436 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005262 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000056 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -4.32D-11 DEPred=-7.39D-12 R= 5.84D+00 Trust test= 5.84D+00 RLast= 1.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00300 0.00353 0.00471 0.00541 0.00675 Eigenvalues --- 0.00973 0.01236 0.01414 0.01531 0.01782 Eigenvalues --- 0.01849 0.01941 0.02080 0.02099 0.02144 Eigenvalues --- 0.02161 0.02163 0.02194 0.02205 0.02212 Eigenvalues --- 0.02218 0.02223 0.02232 0.02249 0.02267 Eigenvalues --- 0.02277 0.02286 0.02322 0.02482 0.02517 Eigenvalues --- 0.02748 0.02889 0.03443 0.03936 0.04964 Eigenvalues --- 0.05361 0.05429 0.05619 0.05687 0.05770 Eigenvalues --- 0.05968 0.06292 0.06379 0.06553 0.08256 Eigenvalues --- 0.08631 0.08685 0.09363 0.12425 0.14421 Eigenvalues --- 0.14796 0.15390 0.15626 0.15872 0.15996 Eigenvalues --- 0.15999 0.16002 0.16005 0.16011 0.16028 Eigenvalues --- 0.16059 0.16112 0.16228 0.16370 0.17064 Eigenvalues --- 0.18132 0.19999 0.21988 0.22091 0.22772 Eigenvalues --- 0.23043 0.23292 0.23818 0.24098 0.24361 Eigenvalues --- 0.24594 0.24762 0.25000 0.25086 0.25237 Eigenvalues --- 0.25739 0.25977 0.26647 0.27822 0.28919 Eigenvalues --- 0.29534 0.29729 0.31598 0.32392 0.32700 Eigenvalues --- 0.33224 0.34078 0.34514 0.34542 0.34630 Eigenvalues --- 0.34672 0.34853 0.35075 0.35456 0.35487 Eigenvalues --- 0.35502 0.35573 0.35646 0.35674 0.35725 Eigenvalues --- 0.35942 0.36005 0.36073 0.36393 0.37337 Eigenvalues --- 0.40147 0.42176 0.42542 0.42815 0.43570 Eigenvalues --- 0.43813 0.44495 0.44894 0.46051 0.46482 Eigenvalues --- 0.46741 0.47272 0.47557 0.47881 0.48031 Eigenvalues --- 0.48359 0.49298 0.50600 0.51003 0.52257 Eigenvalues --- 0.52995 0.53613 0.55235 0.56524 0.61272 Eigenvalues --- 0.64582 0.67003 1.27965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-6.70794066D-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= 2.99938857D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 0.00000 0.00000 -0.00000 -0.00000 2.61925 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D121 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.266504D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758878 -1.708931 2.595350 2 9 0 -3.549889 -0.981837 1.771373 3 9 0 -6.992993 -0.952852 -1.393234 4 8 0 -0.814897 0.231167 -1.270390 5 7 0 -2.111695 2.017685 0.699415 6 7 0 1.553699 -1.055966 0.250846 7 7 0 -1.843977 2.724623 -0.423052 8 7 0 -3.651409 3.571115 0.626993 9 7 0 8.626105 1.001810 -1.667448 10 6 0 -1.512628 -0.224633 -0.138041 11 6 0 -0.879763 -1.584698 0.284812 12 6 0 -1.359952 0.815555 0.999469 13 6 0 -2.998401 -0.432622 -0.467550 14 6 0 -0.817435 -2.562715 -0.892886 15 6 0 0.487342 -1.413769 0.896246 16 6 0 -3.943220 -0.796293 0.490274 17 6 0 -3.470663 -0.255262 -1.767946 18 6 0 2.655976 -0.987389 1.076712 19 6 0 -5.286861 -0.977045 0.213106 20 6 0 -4.810303 -0.426554 -2.099254 21 6 0 -3.195434 2.528536 1.301668 22 6 0 2.413450 -1.305313 2.384409 23 6 0 -5.696592 -0.784477 -1.096919 24 6 0 3.950446 -0.574598 0.500787 25 6 0 -2.794185 3.643724 -0.420095 26 6 0 5.148890 -0.723944 1.209480 27 6 0 3.985155 -0.018197 -0.783524 28 6 0 6.353243 -0.318217 0.657530 29 6 0 5.184370 0.389005 -1.346553 30 6 0 6.374155 0.241695 -0.625154 31 6 0 7.619599 0.661880 -1.202052 32 1 0 -1.533303 -2.001993 1.055940 33 1 0 -0.304764 1.077895 1.097298 34 1 0 -1.724077 0.427686 1.949740 35 1 0 -0.155904 -2.177056 -1.669269 36 1 0 -1.812414 -2.713222 -1.318454 37 1 0 -0.436392 -3.529200 -0.554826 38 1 0 -1.006734 1.179301 -1.369398 39 1 0 -2.756428 0.018014 -2.534816 40 1 0 -5.984389 -1.255895 0.992419 41 1 0 -5.164723 -0.286473 -3.113093 42 1 0 -3.603633 2.118411 2.213983 43 1 0 3.097924 -1.312082 3.219581 44 1 0 -2.863428 4.390501 -1.197701 45 1 0 5.150316 -1.171907 2.197001 46 1 0 3.058044 0.092275 -1.333341 47 1 0 7.277053 -0.438497 1.211749 48 1 0 5.203439 0.821576 -2.340410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446693 0.000000 3 F 8.750541 4.676596 0.000000 4 O 4.602684 4.266601 6.291730 0.000000 5 N 5.071728 3.494944 6.085257 2.958625 0.000000 6 N 2.560235 5.325796 8.703998 3.095338 4.804545 7 N 5.961711 4.632870 6.401363 2.827421 1.353280 8 N 7.155693 4.695667 5.976101 4.775052 2.188404 9 N 9.349482 12.806841 15.743320 9.480721 11.042390 10 C 3.851533 2.893035 5.669234 1.405986 2.467428 11 C 2.835342 3.114944 6.370766 2.391700 3.829715 12 C 3.661872 2.936372 6.370514 2.406419 1.449229 13 C 5.012730 2.370349 4.133316 2.419268 2.855181 14 C 3.921926 4.130830 6.401525 2.819271 5.019023 15 C 1.745797 4.153510 7.836426 3.015950 4.309131 16 C 5.232015 1.352905 3.587928 3.733901 3.364030 17 C 6.248242 3.613997 3.610243 2.745408 3.619524 18 C 2.534929 6.244625 9.960142 4.363568 5.648319 19 C 6.539244 2.333515 2.343459 4.864051 4.391649 20 C 7.395916 4.108375 2.353634 4.133144 4.592313 21 C 5.938545 3.559351 5.814122 4.190506 1.340958 22 C 1.716104 6.003487 10.142780 5.112783 5.861609 23 C 7.494036 3.588090 1.340451 4.989246 4.891873 24 C 3.982463 7.618087 11.112572 5.147312 6.596130 25 C 7.097047 5.173919 6.301230 4.035608 2.088803 26 C 4.707764 8.720722 12.419817 6.529070 7.777711 27 C 4.968323 8.014549 11.034721 4.831120 6.596628 28 C 6.081624 9.987645 13.517781 7.443180 8.781421 29 C 6.286885 9.374858 12.251161 6.001827 7.750558 30 C 6.760763 10.282364 13.442378 7.217957 8.770306 31 C 8.192100 11.674782 14.702781 8.445763 10.007590 32 H 2.776646 2.370481 6.075144 3.303774 4.076697 33 H 3.337947 3.902270 7.420182 2.565762 2.075214 34 H 3.338713 2.313473 6.390841 3.351786 2.059529 35 H 4.386678 4.978524 6.951307 2.528421 5.199196 36 H 4.789364 3.945066 5.472010 3.109144 5.151975 37 H 3.829577 4.646948 7.094330 3.846512 5.928549 38 H 5.213300 4.582859 6.354679 0.972400 2.490745 39 H 6.454326 4.491387 4.493805 2.326746 3.856763 40 H 6.945955 2.570733 2.607769 5.835692 5.079364 41 H 8.348578 5.191265 2.597027 4.752314 5.400494 42 H 5.815968 3.132144 5.825156 4.845575 2.128366 43 H 2.453220 6.811739 11.101069 6.152368 6.676729 44 H 8.044340 6.176460 6.755958 4.637006 3.129602 45 H 4.442049 8.712684 12.664823 7.040965 8.071745 46 H 4.895418 7.379549 10.105406 3.875942 5.879243 47 H 6.783432 10.855002 14.514982 8.490531 9.718225 48 H 7.107694 9.837673 12.361177 6.141164 8.011391 6 7 8 9 10 6 N 0.000000 7 N 5.127493 0.000000 8 N 6.974562 2.255207 0.000000 9 N 7.611387 10.683596 12.751594 0.000000 10 C 3.200735 2.981465 4.423502 10.326526 0.000000 11 C 2.490471 4.472251 5.863576 10.043050 1.558557 12 C 3.542935 2.429482 3.603141 10.337721 1.548944 13 C 4.650404 3.361974 4.201709 11.773974 1.536019 14 C 3.033264 5.406521 6.925700 10.123548 2.553373 15 C 1.296797 4.929694 6.484662 8.868315 2.546306 16 C 5.508255 4.199742 4.379281 12.879320 2.574753 17 C 5.473651 3.651652 4.517695 12.162323 2.547828 18 C 1.379048 6.023113 7.795211 6.865112 4.408478 19 C 6.841119 5.095143 4.850955 14.178256 3.864487 20 C 6.813196 4.640976 4.975622 13.519013 3.842107 21 C 6.042113 2.199896 1.322903 12.283945 3.533346 22 C 2.313749 6.499839 7.978132 7.767718 4.790064 23 C 7.379492 5.254572 5.111343 14.444929 4.328791 24 C 2.457353 6.731543 8.659739 5.389628 5.511420 25 C 6.437495 1.321988 1.355175 11.788071 4.084865 26 C 3.735588 7.966051 9.809796 4.831766 6.814760 27 C 2.838814 6.452270 8.555106 4.833234 5.539394 28 C 4.872914 8.810275 10.734100 3.509116 7.906555 29 C 4.221540 7.463620 9.596442 3.510561 6.832777 30 C 5.068342 8.587401 10.637897 2.595271 7.915559 31 C 6.469703 9.717048 11.783238 1.159827 9.236644 32 H 3.327570 4.962341 5.977450 10.938612 2.141268 33 H 2.953596 2.718888 4.199687 9.349333 2.163695 34 H 3.978854 3.304609 3.917323 10.979068 2.197512 35 H 2.804715 5.331895 7.108647 9.339639 2.827953 36 H 4.066930 5.511161 6.830781 11.085393 2.770618 37 H 3.275127 6.411627 7.883369 10.192979 3.500308 38 H 3.765292 1.996138 4.086644 9.639083 1.934735 39 H 5.243142 3.552161 4.839686 11.457845 2.711171 40 H 7.577115 5.915327 5.373673 15.021273 4.726319 41 H 7.552840 5.227845 5.582056 13.926108 4.710897 42 H 6.366211 3.227667 2.152016 12.879394 3.923541 43 H 3.356132 7.347527 8.724714 7.732912 5.806321 44 H 7.160537 2.101074 2.149842 11.988046 4.924124 45 H 4.091041 8.424236 10.120848 5.633837 7.123523 46 H 2.468027 5.638058 7.807817 5.651741 4.734999 47 H 5.836213 9.791378 11.655480 3.490588 8.895288 48 H 4.853903 7.547445 9.735183 3.492850 7.144966 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909992 3.078119 0.000000 15 C 1.507330 2.897074 3.869495 2.494697 0.000000 16 C 3.169948 3.087168 1.393689 3.847585 4.491767 17 C 3.562861 3.641474 1.394819 3.623490 4.909772 18 C 3.672238 4.402755 5.887655 4.292500 2.217508 19 C 4.449371 4.387755 2.448824 4.869634 5.830851 20 C 4.740698 4.801025 2.438337 4.686310 6.165440 21 C 4.828563 2.528758 3.455055 6.032560 5.410081 22 C 3.915560 4.544745 6.179270 4.770780 2.436449 23 C 5.074582 5.075568 2.792874 5.197108 6.527615 24 C 4.939419 5.511945 7.017428 5.350479 3.585204 25 C 5.612335 3.474294 4.081734 6.530769 6.170852 26 C 6.159591 6.691726 8.323199 6.587721 4.722712 27 C 5.221369 5.695997 7.002974 5.436121 4.123584 28 C 7.352500 7.803572 9.419773 7.672039 5.972103 29 C 6.582596 6.965193 8.270759 6.703740 5.508377 30 C 7.535454 7.923706 9.398103 7.723688 6.301570 31 C 8.916111 9.246764 10.699502 9.037541 7.718826 32 H 1.093567 2.823441 2.632576 2.150535 2.110572 33 H 2.842562 1.091703 3.462093 4.180635 2.622260 34 H 2.744912 1.089057 2.864842 4.224336 3.064503 35 H 2.166401 4.186600 3.544992 1.090471 2.752860 36 H 2.171145 4.246146 2.707719 1.092585 3.447078 37 H 2.163945 4.705921 4.019988 1.092507 2.726525 38 H 3.223697 2.422520 2.716314 3.776980 3.753587 39 H 3.747114 3.882961 2.129605 3.621572 4.933987 40 H 5.163916 5.067186 3.424239 5.653279 6.474371 41 H 5.620679 5.709983 3.422457 5.386047 7.020785 42 H 4.985397 2.864713 3.750292 6.271241 5.563165 43 H 4.950675 5.415571 7.178688 5.814337 3.496194 44 H 6.468058 4.457379 4.879944 7.254392 7.021526 45 H 6.339457 6.911417 8.605112 6.862639 4.847039 46 H 4.575694 5.048151 6.140491 4.718295 3.721254 47 H 8.288946 8.730153 10.411773 8.629167 6.866649 48 H 7.048921 7.364301 8.505927 7.056889 6.141196 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627957 6.794394 0.000000 19 C 1.383786 2.782825 7.989654 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503146 4.153049 6.830177 4.224705 4.786087 22 C 6.652376 7.277873 1.367467 8.007316 8.547401 23 C 2.365087 2.384347 8.633148 1.386047 1.385025 24 C 7.896786 7.766723 1.475716 9.250544 9.139631 25 C 4.675767 4.180480 7.306975 5.288277 4.842671 26 C 9.120799 9.131343 2.510309 10.486263 10.498652 27 C 8.067660 7.524261 2.483249 9.374590 8.902695 28 C 10.308913 10.119092 3.780646 11.667201 11.499406 29 C 9.385722 8.689203 3.762905 10.674516 10.056101 30 C 10.429277 9.923375 4.269877 11.754458 11.300956 31 C 11.776631 11.142499 5.705296 13.086843 12.509681 32 H 2.753433 3.844316 4.310442 3.981216 4.814145 33 H 4.137563 4.473237 3.609959 5.461306 5.725486 34 H 2.924510 4.163913 4.685027 4.205068 5.162255 35 H 4.573172 3.832839 4.106383 5.595541 4.991250 36 H 3.389167 2.998900 5.355542 4.175137 3.850434 37 H 4.567150 4.625703 4.322668 5.534462 5.580571 38 H 3.998038 2.878847 4.908507 5.047141 4.192684 39 H 3.350037 1.083006 6.583926 3.865787 2.146103 40 H 2.151686 3.865191 8.644947 1.082420 3.409506 41 H 3.838781 2.163385 8.899948 3.399324 1.083099 42 H 3.403232 4.637647 7.079695 4.051989 5.151399 43 H 7.569206 8.314964 2.211930 8.913796 9.571532 44 H 5.560400 4.719855 8.034828 6.055902 5.273247 45 H 9.259936 9.533222 2.740589 10.625840 10.873237 46 H 7.289227 6.552380 2.671270 8.554086 7.922543 47 H 11.249136 11.154620 4.655520 12.615040 12.532639 48 H 9.710389 8.759414 4.630188 10.945404 10.094108 21 22 23 24 25 21 C 0.000000 22 C 6.879702 0.000000 23 C 4.794275 8.841024 0.000000 24 C 7.831631 2.538568 9.780698 0.000000 25 C 2.090242 7.712177 5.337698 8.008265 0.000000 26 C 8.956275 3.033328 11.088175 1.400292 9.210021 27 C 7.899033 3.763339 9.717080 1.400087 7.713702 28 C 9.984795 4.413438 12.185812 2.421515 10.026649 29 C 9.044986 4.946594 10.946905 2.421522 8.666537 30 C 10.025931 5.209403 12.123470 2.794359 9.781324 31 C 11.256907 6.620917 13.394923 4.229802 10.860468 32 H 4.832054 4.222209 4.842533 5.693606 5.970144 33 H 3.240694 3.837320 6.111860 4.603626 3.883706 34 H 2.645460 4.506812 5.150956 5.941738 4.135716 35 H 6.340962 4.877890 5.741611 4.913158 6.511716 36 H 6.021114 5.792351 4.342347 6.410453 6.494743 37 H 6.910502 4.659010 5.957942 5.393360 7.551700 38 H 3.707483 5.653497 5.091703 5.580984 3.188971 39 H 4.605872 7.257934 3.369883 7.385677 4.197528 40 H 4.711245 8.512566 2.161110 9.970297 6.014886 41 H 5.593969 9.417498 2.143793 9.809661 5.321478 42 H 1.080347 6.925043 4.875378 8.200698 3.149627 43 H 7.618077 1.079845 9.810916 2.943215 8.516115 44 H 3.134324 8.550979 5.900625 8.600346 1.080344 45 H 9.173137 2.746517 11.342638 2.161853 9.651663 46 H 7.210036 4.023731 8.801605 2.145956 6.906186 47 H 10.885051 5.077512 13.182000 3.404453 10.988962 48 H 9.312331 5.884863 11.087667 3.404658 8.695638 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805049 6.145930 8.074121 7.524359 8.389761 33 H 5.744698 4.810646 6.817006 6.047939 6.947951 34 H 7.007989 6.345461 8.213968 7.654651 8.499766 35 H 6.208024 4.753271 7.158091 5.933577 7.041462 36 H 7.668600 6.415693 8.736047 7.653730 8.731100 37 H 6.494429 5.650621 7.607848 6.897255 7.785123 38 H 6.940076 5.166837 7.779476 6.241383 7.477334 39 H 8.778628 6.965434 9.658686 8.037778 9.330829 40 H 11.148094 10.201847 12.377744 11.528992 12.553602 41 H 11.191364 9.445588 12.119494 10.520487 11.815858 42 H 9.257141 8.434444 10.368176 9.638322 10.542248 43 H 2.931361 4.299555 4.260162 5.300617 5.284875 44 H 9.805575 8.155443 10.514795 8.988947 10.142649 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261695 3.316132 0.000000 34 H 9.863718 2.595883 1.778730 0.000000 35 H 8.290735 3.058536 4.274431 4.726635 0.000000 36 H 10.018370 2.494293 4.741460 4.533674 1.776111 37 H 9.104012 2.475913 4.896138 4.856740 1.774528 38 H 8.643457 4.034869 2.566639 3.477957 3.475481 39 H 10.481066 4.297673 4.508465 4.620046 3.511443 40 H 13.912658 4.513631 6.141313 4.679868 6.473358 41 H 12.961108 5.788873 6.573286 6.162819 5.545016 42 H 11.821663 4.754477 3.634858 2.541870 6.739252 43 H 6.625173 5.158060 4.668444 5.281192 5.936028 44 H 11.126387 6.907395 4.773588 5.187332 7.119401 45 H 4.584070 6.830946 6.002404 7.062373 6.641862 46 H 4.598855 5.583466 4.264731 5.810319 3.948692 47 H 2.674809 8.949367 7.732819 9.072775 8.159148 48 H 2.675666 8.055522 6.497987 8.157881 6.177765 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975356 4.812359 0.000000 39 H 3.135339 4.678210 2.401711 0.000000 40 H 4.986914 6.192104 6.023737 4.948128 0.000000 41 H 4.510855 6.278305 4.741080 2.495396 4.297308 42 H 6.247500 7.042246 4.523984 5.261228 4.306525 43 H 6.831426 5.626113 6.641833 8.315990 9.351568 44 H 7.182067 8.308156 3.713300 4.573616 6.813135 45 H 7.950704 6.658880 7.493774 9.290996 11.199988 46 H 5.620711 5.092371 4.207772 5.937772 9.433574 47 H 9.705396 8.495320 8.826138 10.719883 13.288419 48 H 7.922209 7.343382 6.295799 8.002686 11.857113 41 42 43 44 45 41 H 0.000000 42 H 6.049645 0.000000 43 H 10.460687 7.595418 0.000000 44 H 5.553266 4.165320 9.357861 0.000000 45 H 11.635339 9.351904 2.297310 10.328818 0.000000 46 H 8.421690 7.814517 4.764757 7.318263 4.294074 47 H 13.172894 11.221923 4.718014 11.487124 2.455936 48 H 10.455792 9.999440 6.316581 8.894793 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833368 0.0627955 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6021975994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5600587133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 0.000002 0.000002 Rot= 1.000000 -0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3326 2926. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2245 2121. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000425 -0.000002835 -0.000001810 2 9 0.000000302 -0.000001962 -0.000000351 3 9 -0.000000116 0.000001475 0.000000158 4 8 -0.000000197 0.000001293 0.000000458 5 7 0.000000345 -0.000000940 0.000002894 6 7 0.000000060 -0.000000341 -0.000001319 7 7 0.000000338 0.000000851 0.000003074 8 7 0.000000321 -0.000000961 0.000004350 9 7 -0.000000217 0.000001572 -0.000000207 10 6 0.000000111 0.000000131 -0.000000044 11 6 0.000000097 -0.000000435 -0.000001482 12 6 0.000000207 -0.000001246 0.000001228 13 6 0.000000070 0.000000564 0.000000176 14 6 -0.000000179 0.000000975 -0.000002509 15 6 0.000000080 -0.000000887 -0.000001459 16 6 -0.000000140 -0.000000535 -0.000000073 17 6 -0.000000407 0.000001982 0.000000178 18 6 0.000000155 -0.000001223 -0.000001373 19 6 0.000000045 -0.000000252 -0.000000162 20 6 -0.000000357 0.000002278 0.000000431 21 6 -0.000000354 -0.000000970 0.000003168 22 6 0.000000334 -0.000002566 -0.000001717 23 6 -0.000000205 0.000001247 0.000000136 24 6 0.000000088 -0.000000567 -0.000001082 25 6 -0.000000384 0.000000481 0.000004733 26 6 0.000000159 -0.000001402 -0.000001477 27 6 -0.000000108 0.000000842 -0.000000524 28 6 0.000000148 -0.000000903 -0.000001210 29 6 -0.000000287 0.000001443 -0.000000340 30 6 -0.000000136 0.000000526 -0.000000624 31 6 -0.000000139 0.000001295 -0.000000376 32 1 0.000000125 -0.000001129 -0.000001816 33 1 0.000000206 -0.000001155 0.000001279 34 1 0.000000299 -0.000002107 0.000000883 35 1 -0.000000287 0.000001777 -0.000002232 36 1 -0.000000260 0.000001411 -0.000002565 37 1 -0.000000130 0.000000583 -0.000003631 38 1 -0.000000194 0.000001478 0.000001569 39 1 -0.000000377 0.000002777 0.000000541 40 1 0.000000165 -0.000001075 -0.000000339 41 1 -0.000000465 0.000003381 0.000000605 42 1 0.000000422 -0.000002459 0.000002940 43 1 0.000000499 -0.000003569 -0.000001796 44 1 -0.000000071 0.000001218 0.000005333 45 1 0.000000352 -0.000002496 -0.000001997 46 1 -0.000000194 0.000001457 -0.000000255 47 1 0.000000204 -0.000001498 -0.000001539 48 1 -0.000000354 0.000002475 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005333 RMS 0.000001458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000749 RMS 0.000000166 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 4.41D-11 DEPred=-1.27D-11 R=-3.48D+00 Trust test=-3.48D+00 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00300 0.00353 0.00471 0.00541 0.00675 Eigenvalues --- 0.00973 0.01236 0.01414 0.01531 0.01782 Eigenvalues --- 0.01849 0.01941 0.02080 0.02099 0.02144 Eigenvalues --- 0.02161 0.02163 0.02194 0.02205 0.02212 Eigenvalues --- 0.02218 0.02223 0.02232 0.02249 0.02267 Eigenvalues --- 0.02277 0.02286 0.02322 0.02482 0.02517 Eigenvalues --- 0.02748 0.02889 0.03443 0.03936 0.04964 Eigenvalues --- 0.05361 0.05429 0.05619 0.05687 0.05770 Eigenvalues --- 0.05968 0.06292 0.06379 0.06553 0.08256 Eigenvalues --- 0.08631 0.08685 0.09363 0.12425 0.14421 Eigenvalues --- 0.14796 0.15390 0.15626 0.15872 0.15996 Eigenvalues --- 0.15999 0.16002 0.16005 0.16011 0.16028 Eigenvalues --- 0.16059 0.16112 0.16228 0.16370 0.17064 Eigenvalues --- 0.18132 0.19999 0.21988 0.22091 0.22772 Eigenvalues --- 0.23043 0.23292 0.23818 0.24098 0.24361 Eigenvalues --- 0.24594 0.24762 0.25000 0.25086 0.25237 Eigenvalues --- 0.25739 0.25977 0.26647 0.27822 0.28919 Eigenvalues --- 0.29534 0.29729 0.31598 0.32392 0.32700 Eigenvalues --- 0.33224 0.34078 0.34514 0.34542 0.34630 Eigenvalues --- 0.34672 0.34853 0.35075 0.35456 0.35487 Eigenvalues --- 0.35502 0.35573 0.35646 0.35674 0.35725 Eigenvalues --- 0.35942 0.36005 0.36073 0.36393 0.37337 Eigenvalues --- 0.40147 0.42176 0.42542 0.42815 0.43570 Eigenvalues --- 0.43813 0.44495 0.44894 0.46051 0.46482 Eigenvalues --- 0.46741 0.47272 0.47557 0.47881 0.48031 Eigenvalues --- 0.48359 0.49298 0.50600 0.51003 0.52257 Eigenvalues --- 0.52995 0.53613 0.55235 0.56524 0.61272 Eigenvalues --- 0.64582 0.67003 1.27965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-6.34177998D-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= 2.99938857D-03 Quartic linear search produced a step of -0.86310. Iteration 1 RMS(Cart)= 0.00002056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 -0.00000 0.00000 3.29908 R2 3.24297 0.00000 -0.00000 0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 0.00000 -0.00000 2.65693 R6 1.83757 0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 -0.00000 0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 -0.00000 -0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 -0.00000 0.00000 2.90266 R19 2.89528 -0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 -0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 -0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 0.00000 0.00000 2.62783 R31 2.04658 0.00000 -0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 -0.00000 0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 0.00000 0.00000 2.04676 R38 2.04156 -0.00000 0.00000 -0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 -0.00000 0.00000 2.04061 R40 2.64617 0.00000 -0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 0.00000 0.00000 -0.00000 0.00000 2.64578 R42 2.04155 -0.00000 -0.00000 0.00000 -0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 -0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 -0.00000 -0.00000 0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 0.00000 -0.00000 0.00000 0.00000 2.04846 R49 2.64407 0.00000 0.00000 -0.00000 0.00000 2.64407 R50 2.04862 0.00000 0.00000 -0.00000 0.00000 2.04862 R51 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 -0.00000 -0.00000 0.00000 0.00000 1.56136 A2 1.87569 -0.00000 0.00000 0.00000 0.00000 1.87569 A3 2.09721 0.00000 -0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 -0.00000 -0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 0.00000 -0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 0.00000 -0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 0.00000 -0.00000 1.79173 A8 1.79082 0.00000 -0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 0.00000 0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 0.00000 -0.00000 0.00000 1.90163 A11 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 -0.00000 0.00000 0.00000 1.91008 A14 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 -0.00000 0.00000 -0.00000 1.94445 A16 1.95992 0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 -0.00000 0.00000 0.00000 1.85630 A18 1.92548 -0.00000 -0.00000 0.00000 0.00000 1.92548 A19 1.89944 0.00000 -0.00000 0.00000 0.00000 1.89944 A20 1.87471 0.00000 0.00000 -0.00000 0.00000 1.87471 A21 1.93250 -0.00000 -0.00000 0.00000 0.00000 1.93250 A22 1.89715 0.00000 -0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 0.00000 -0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 -0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 -0.00000 -0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 -0.00000 0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 0.00000 0.00000 0.00000 0.00000 2.10632 A29 2.03128 -0.00000 -0.00000 0.00000 -0.00000 2.03128 A30 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A31 1.92868 0.00000 0.00000 -0.00000 0.00000 1.92868 A32 1.91882 -0.00000 -0.00000 0.00000 0.00000 1.91882 A33 1.90060 -0.00000 -0.00000 0.00000 -0.00000 1.90060 A34 1.89820 0.00000 -0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 0.00000 -0.00000 0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11377 0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18366 -0.00000 -0.00000 0.00000 -0.00000 2.18366 A39 2.08228 -0.00000 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1.92114 A58 2.11133 -0.00000 0.00000 0.00000 0.00000 2.11133 A59 2.25062 0.00000 -0.00000 -0.00000 -0.00000 2.25062 A60 2.06846 -0.00000 0.00000 -0.00000 -0.00000 2.06846 A61 2.08445 -0.00000 -0.00000 0.00000 0.00000 2.08445 A62 2.13027 0.00000 0.00000 -0.00000 -0.00000 2.13027 A63 2.12162 0.00000 -0.00000 -0.00000 -0.00000 2.12162 A64 2.08392 -0.00000 0.00000 -0.00000 0.00000 2.08392 A65 2.07764 0.00000 0.00000 0.00000 0.00000 2.07764 A66 2.00330 0.00000 0.00000 -0.00000 0.00000 2.00330 A67 2.12356 -0.00000 -0.00000 0.00000 -0.00000 2.12356 A68 2.15632 -0.00000 -0.00000 -0.00000 -0.00000 2.15632 A69 2.10725 -0.00000 -0.00000 -0.00000 -0.00000 2.10725 A70 2.10143 0.00000 -0.00000 -0.00000 -0.00000 2.10143 A71 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A72 2.10697 0.00000 -0.00000 -0.00000 -0.00000 2.10697 A73 2.07690 0.00000 0.00000 -0.00000 0.00000 2.07690 A74 2.09931 -0.00000 -0.00000 0.00000 0.00000 2.09931 A75 2.08884 -0.00000 -0.00000 0.00000 -0.00000 2.08884 A76 2.09973 0.00000 -0.00000 0.00000 0.00000 2.09973 A77 2.09460 0.00000 0.00000 -0.00000 0.00000 2.09460 A78 2.08907 -0.00000 -0.00000 0.00000 -0.00000 2.08907 A79 2.10003 0.00000 0.00000 -0.00000 0.00000 2.10003 A80 2.09408 0.00000 0.00000 -0.00000 0.00000 2.09408 A81 2.09658 0.00000 0.00000 -0.00000 0.00000 2.09658 A82 2.09249 -0.00000 -0.00000 0.00000 -0.00000 2.09249 A83 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A84 3.14110 -0.00000 -0.00000 0.00000 0.00000 3.14110 A85 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14089 D1 0.00687 -0.00000 -0.00000 0.00000 0.00000 0.00687 D2 3.14069 -0.00000 -0.00000 0.00000 -0.00000 3.14068 D3 -0.00551 0.00000 -0.00000 -0.00000 -0.00000 -0.00551 D4 3.12241 0.00000 0.00000 -0.00000 -0.00000 3.12241 D5 -2.83879 -0.00000 0.00000 0.00000 0.00001 -2.83878 D6 -0.75327 0.00000 0.00000 0.00000 0.00001 -0.75326 D7 1.36094 0.00000 0.00000 0.00000 0.00001 1.36095 D8 3.03683 -0.00000 -0.00000 -0.00000 -0.00001 3.03683 D9 0.01047 -0.00000 0.00000 0.00000 0.00000 0.01047 D10 -1.02958 -0.00000 -0.00000 -0.00000 -0.00001 -1.02959 D11 1.05563 -0.00000 -0.00000 -0.00000 -0.00001 1.05563 D12 3.11983 -0.00000 -0.00001 -0.00000 -0.00001 3.11982 D13 1.97012 -0.00000 -0.00001 -0.00001 -0.00002 1.97010 D14 -2.22785 -0.00000 -0.00001 -0.00001 -0.00002 -2.22787 D15 -0.16366 -0.00000 -0.00001 -0.00001 -0.00002 -0.16367 D16 -0.01670 0.00000 -0.00000 -0.00000 -0.00000 -0.01670 D17 3.13073 -0.00000 0.00000 0.00000 0.00000 3.13073 D18 -3.02823 0.00000 0.00001 0.00000 0.00001 -3.02822 D19 0.11919 0.00000 0.00001 0.00000 0.00001 0.11920 D20 -0.00615 0.00000 0.00000 -0.00000 0.00000 -0.00615 D21 -3.13960 0.00000 0.00001 -0.00000 0.00000 -3.13959 D22 0.00176 -0.00000 -0.00000 0.00000 -0.00000 0.00176 D23 -3.12652 -0.00000 -0.00000 0.00000 -0.00000 -3.12652 D24 -0.00118 0.00000 0.00000 -0.00000 -0.00000 -0.00118 D25 3.13496 0.00000 -0.00000 -0.00000 -0.00000 3.13496 D26 0.01477 -0.00000 0.00000 0.00000 0.00000 0.01477 D27 -3.13295 0.00000 -0.00000 -0.00000 -0.00000 -3.13295 D28 -0.00840 0.00000 -0.00000 0.00000 -0.00000 -0.00840 D29 3.13876 0.00000 0.00000 -0.00000 0.00000 3.13876 D30 -0.91471 -0.00000 -0.00001 -0.00000 -0.00001 -0.91472 D31 1.25523 -0.00000 -0.00001 -0.00000 -0.00001 1.25522 D32 -2.98204 0.00000 -0.00001 -0.00000 -0.00001 -2.98205 D33 -2.98530 -0.00000 -0.00001 -0.00000 -0.00001 -2.98531 D34 -0.81536 -0.00000 -0.00001 -0.00000 -0.00001 -0.81537 D35 1.23055 -0.00000 -0.00001 -0.00000 -0.00001 1.23054 D36 1.18118 -0.00000 -0.00001 -0.00000 -0.00001 1.18117 D37 -2.93206 -0.00000 -0.00001 -0.00000 -0.00001 -2.93207 D38 -0.88615 -0.00000 -0.00001 -0.00000 -0.00001 -0.88616 D39 1.23296 -0.00000 -0.00000 -0.00000 -0.00000 1.23296 D40 -0.85107 -0.00000 0.00000 -0.00000 -0.00000 -0.85107 D41 -2.95795 -0.00000 -0.00000 -0.00000 -0.00000 -2.95795 D42 -2.99575 0.00000 -0.00000 -0.00000 -0.00000 -2.99575 D43 1.20341 0.00000 0.00000 -0.00000 -0.00000 1.20340 D44 -0.90348 0.00000 0.00000 -0.00000 -0.00000 -0.90348 D45 -0.88602 -0.00000 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-1.03085 D63 1.93035 0.00000 -0.00000 -0.00000 -0.00001 1.93034 D64 -1.21995 -0.00000 -0.00001 -0.00000 -0.00001 -1.21996 D65 -2.17243 0.00000 -0.00000 -0.00000 -0.00001 -2.17243 D66 0.96046 -0.00000 -0.00001 -0.00000 -0.00001 0.96045 D67 -0.10455 0.00000 -0.00000 -0.00000 -0.00001 -0.10455 D68 3.02834 -0.00000 -0.00001 -0.00000 -0.00001 3.02833 D69 -0.00323 0.00000 0.00000 -0.00000 0.00000 -0.00323 D70 3.13198 0.00000 0.00000 -0.00000 0.00000 3.13198 D71 -3.13983 -0.00000 -0.00000 0.00000 0.00000 -3.13983 D72 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D73 -3.13399 -0.00000 -0.00000 0.00000 -0.00000 -3.13399 D74 0.01524 -0.00000 -0.00000 0.00000 -0.00000 0.01524 D75 0.00273 -0.00000 -0.00000 0.00000 -0.00000 0.00273 D76 -3.13122 0.00000 0.00000 -0.00000 -0.00000 -3.13122 D77 3.13833 0.00000 0.00000 -0.00000 -0.00000 3.13833 D78 -0.00162 0.00000 -0.00000 -0.00000 -0.00000 -0.00162 D79 0.00299 -0.00000 -0.00000 -0.00000 -0.00000 0.00299 D80 -3.13696 -0.00000 -0.00000 0.00000 -0.00000 -3.13696 D81 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00061 D82 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D83 3.13442 -0.00000 -0.00000 0.00000 -0.00000 3.13442 D84 -0.00711 -0.00000 -0.00000 -0.00000 -0.00000 -0.00711 D85 0.00341 0.00000 0.00000 -0.00000 0.00000 0.00341 D86 -3.12311 -0.00000 -0.00000 0.00000 0.00000 -3.12310 D87 3.13050 0.00000 0.00000 -0.00000 0.00000 3.13050 D88 0.00398 0.00000 0.00000 -0.00000 0.00000 0.00399 D89 -2.92817 0.00000 0.00002 0.00001 0.00003 -2.92815 D90 0.21512 0.00000 0.00002 0.00001 0.00002 0.21515 D91 0.22844 0.00000 0.00002 0.00001 0.00002 0.22847 D92 -2.91145 0.00000 0.00001 0.00001 0.00002 -2.91143 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00069 -0.00000 -0.00000 0.00000 -0.00000 0.00069 D95 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 D96 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D97 3.13973 0.00000 0.00000 -0.00000 0.00000 3.13973 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00193 0.00000 0.00000 -0.00000 0.00000 -0.00193 D100 3.13912 -0.00000 -0.00000 0.00000 0.00000 3.13912 D101 -3.13027 -0.00000 -0.00000 0.00000 -0.00000 -3.13027 D102 0.02490 -0.00000 -0.00000 0.00000 0.00000 0.02490 D103 0.00963 -0.00000 -0.00000 0.00000 -0.00000 0.00963 D104 -3.11839 0.00000 0.00000 0.00000 0.00000 -3.11839 D105 3.13231 0.00000 0.00000 -0.00000 0.00000 3.13232 D106 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D107 -0.00762 0.00000 0.00000 -0.00000 -0.00000 -0.00762 D108 3.13607 0.00000 -0.00000 -0.00000 -0.00000 3.13607 D109 -0.00514 0.00000 0.00000 -0.00000 -0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 -0.00000 0.00000 -3.13997 D111 3.12309 -0.00000 -0.00000 0.00000 -0.00000 3.12309 D112 -0.01174 -0.00000 -0.00000 -0.00000 -0.00000 -0.01174 D113 0.00116 0.00000 0.00000 -0.00000 0.00000 0.00116 D114 -3.13859 -0.00000 -0.00000 0.00000 -0.00000 -3.13859 D115 3.14063 0.00000 0.00000 -0.00000 0.00000 3.14063 D116 0.00087 -0.00000 0.00000 0.00000 0.00000 0.00088 D117 -0.00146 0.00000 0.00000 -0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 0.00000 0.00000 -0.00000 0.00000 -0.00525 D121 0.00344 -0.00000 -0.00000 0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 -0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.954549D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758883 -1.708900 2.595362 2 9 0 -3.549894 -0.981856 1.771368 3 9 0 -6.992984 -0.952871 -1.393254 4 8 0 -0.814894 0.231179 -1.270376 5 7 0 -2.111709 2.017690 0.699423 6 7 0 1.553702 -1.055958 0.250850 7 7 0 -1.843979 2.724634 -0.423037 8 7 0 -3.651440 3.571103 0.626978 9 7 0 8.626115 1.001770 -1.667469 10 6 0 -1.512629 -0.224625 -0.138031 11 6 0 -0.879760 -1.584688 0.284823 12 6 0 -1.359965 0.815562 0.999481 13 6 0 -2.998399 -0.432621 -0.467548 14 6 0 -0.817432 -2.562707 -0.892873 15 6 0 0.487345 -1.413754 0.896254 16 6 0 -3.943221 -0.796305 0.490269 17 6 0 -3.470657 -0.255253 -1.767945 18 6 0 2.655980 -0.987376 1.076714 19 6 0 -5.286859 -0.977064 0.213093 20 6 0 -4.810295 -0.426550 -2.099261 21 6 0 -3.195465 2.528526 1.301657 22 6 0 2.413455 -1.305288 2.384415 23 6 0 -5.696586 -0.784488 -1.096932 24 6 0 3.950451 -0.574595 0.500786 25 6 0 -2.794198 3.643724 -0.420094 26 6 0 5.148898 -0.723965 1.209467 27 6 0 3.985158 -0.018180 -0.783520 28 6 0 6.353252 -0.318248 0.657513 29 6 0 5.184374 0.389013 -1.346554 30 6 0 6.374162 0.241678 -0.625165 31 6 0 7.619608 0.661851 -1.202068 32 1 0 -1.533298 -2.001983 1.055953 33 1 0 -0.304778 1.077906 1.097317 34 1 0 -1.724094 0.427690 1.949750 35 1 0 -0.155904 -2.177046 -1.669259 36 1 0 -1.812411 -2.713220 -1.318438 37 1 0 -0.436382 -3.529189 -0.554813 38 1 0 -1.006729 1.179314 -1.369380 39 1 0 -2.756421 0.018034 -2.534810 40 1 0 -5.984389 -1.255926 0.992401 41 1 0 -5.164711 -0.286463 -3.113099 42 1 0 -3.603675 2.118394 2.213965 43 1 0 3.097930 -1.312050 3.219587 44 1 0 -2.863434 4.390504 -1.197699 45 1 0 5.150326 -1.171941 2.196983 46 1 0 3.058044 0.092310 -1.333328 47 1 0 7.277065 -0.438548 1.211723 48 1 0 5.203442 0.821595 -2.340405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446697 0.000000 3 F 8.750547 4.676596 0.000000 4 O 4.602674 4.266601 6.291730 0.000000 5 N 5.071721 3.494956 6.085259 2.958624 0.000000 6 N 2.560235 5.325801 8.703997 3.095335 4.804557 7 N 5.961698 4.632886 6.401376 2.827422 1.353280 8 N 7.155691 4.695677 5.976086 4.775043 2.188404 9 N 9.349481 12.806856 15.743318 9.480725 11.042424 10 C 3.851529 2.893035 5.669234 1.405986 2.467428 11 C 2.835342 3.114938 6.370766 2.391699 3.829715 12 C 3.661866 2.936377 6.370514 2.406420 1.449229 13 C 5.012731 2.370349 4.133316 2.419268 2.855182 14 C 3.921930 4.130814 6.401516 2.819275 5.019023 15 C 1.745798 4.153512 7.836427 3.015944 4.309134 16 C 5.232019 1.352905 3.587928 3.733902 3.364038 17 C 6.248243 3.613997 3.610243 2.745408 3.619519 18 C 2.534929 6.244633 9.960143 4.363563 5.648330 19 C 6.539249 2.333515 2.343459 4.864052 4.391656 20 C 7.395920 4.108375 2.353634 4.133144 4.592309 21 C 5.938545 3.559359 5.814106 4.190499 1.340958 22 C 1.716104 6.003496 10.142785 5.112775 5.861611 23 C 7.494041 3.588090 1.340451 4.989246 4.891875 24 C 3.982462 7.618098 11.112572 5.147310 6.596149 25 C 7.097037 5.173933 6.301233 4.035602 2.088803 26 C 4.707764 8.720735 12.419818 6.529069 7.777740 27 C 4.968323 8.014557 11.034719 4.831119 6.596641 28 C 6.081624 9.987660 13.517782 7.443182 8.781454 29 C 6.286884 9.374868 12.251159 6.001827 7.750576 30 C 6.760762 10.282378 13.442377 7.217959 8.770334 31 C 8.192099 11.674796 14.702780 8.445767 10.007622 32 H 2.776647 2.370472 6.075149 3.303774 4.076695 33 H 3.337934 3.902274 7.420182 2.565762 2.075214 34 H 3.338713 2.313479 6.390839 3.351786 2.059529 35 H 4.386683 4.978510 6.951291 2.528423 5.199196 36 H 4.789367 3.945044 5.471999 3.109153 5.151975 37 H 3.829583 4.646932 7.094324 3.846514 5.928549 38 H 5.213285 4.582864 6.354686 0.972400 2.490743 39 H 6.454326 4.491387 4.493804 2.326747 3.856753 40 H 6.945961 2.570733 2.607769 5.835693 5.079374 41 H 8.348582 5.191265 2.597027 4.752314 5.400488 42 H 5.815975 3.132146 5.825128 4.845567 2.128366 43 H 2.453221 6.811749 11.101075 6.152358 6.676730 44 H 8.044328 6.176475 6.755966 4.637001 3.129602 45 H 4.442049 8.712697 12.664824 7.040964 8.071776 46 H 4.895417 7.379554 10.105403 3.875939 5.879244 47 H 6.783432 10.855018 14.514984 8.490533 9.718263 48 H 7.107693 9.837682 12.361174 6.141166 8.011406 6 7 8 9 10 6 N 0.000000 7 N 5.127498 0.000000 8 N 6.974573 2.255207 0.000000 9 N 7.611387 10.683620 12.751639 0.000000 10 C 3.200739 2.981468 4.423495 10.326537 0.000000 11 C 2.490471 4.472252 5.863571 10.043051 1.558557 12 C 3.542950 2.429482 3.603141 10.337750 1.548945 13 C 4.650406 3.361982 4.201697 11.773980 1.536019 14 C 3.033261 5.406525 6.925690 10.123540 2.553373 15 C 1.296797 4.929692 6.484663 8.868315 2.546306 16 C 5.508258 4.199757 4.379279 12.879329 2.574753 17 C 5.473650 3.651655 4.517670 12.162323 2.547829 18 C 1.379048 6.023114 7.795226 6.865111 4.408481 19 C 6.841120 5.095159 4.850951 14.178263 3.864487 20 C 6.813195 4.640982 4.975596 13.519010 3.842108 21 C 6.042128 2.199896 1.322903 12.283991 3.533339 22 C 2.313750 6.499831 7.978140 7.767717 4.790063 23 C 7.379491 5.254584 5.111328 14.444930 4.328791 24 C 2.457353 6.731551 8.659762 5.389628 5.511425 25 C 6.437501 1.321988 1.355175 11.788104 4.084863 26 C 3.735586 7.966068 9.809835 4.831766 6.814767 27 C 2.838817 6.452272 8.555120 4.833233 5.539399 28 C 4.872912 8.810296 10.734144 3.509116 7.906564 29 C 4.221542 7.463629 9.596465 3.510561 6.832783 30 C 5.068342 8.587419 10.637933 2.595271 7.915568 31 C 6.469703 9.717070 11.783280 1.159827 9.236654 32 H 3.327570 4.962343 5.977444 10.938612 2.141268 33 H 2.953614 2.718884 4.199690 9.349368 2.163695 34 H 3.978872 3.304609 3.917324 10.979101 2.197513 35 H 2.804712 5.331898 7.108636 9.339633 2.827952 36 H 4.066927 5.511170 6.830768 11.085386 2.770619 37 H 3.275118 6.411630 7.883361 10.192961 3.500308 38 H 3.765288 1.996138 4.086637 9.639090 1.934735 39 H 5.243141 3.552157 4.839656 11.457842 2.711172 40 H 7.577117 5.915345 5.373676 15.021282 4.726319 41 H 7.552838 5.227849 5.582024 13.926100 4.710898 42 H 6.366229 3.227668 2.152016 12.879447 3.923532 43 H 3.356132 7.347516 8.724723 7.732910 5.806320 44 H 7.160540 2.101074 2.149842 11.988074 4.924122 45 H 4.091037 8.424257 10.120892 5.633837 7.123529 46 H 2.468033 5.638048 7.807815 5.651741 4.735001 47 H 5.836211 9.791405 11.655533 3.490588 8.895298 48 H 4.853906 7.547450 9.735198 3.492850 7.144973 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909993 3.078114 0.000000 15 C 1.507329 2.897078 3.869495 2.494697 0.000000 16 C 3.169945 3.087171 1.393689 3.847573 4.491768 17 C 3.562865 3.641471 1.394819 3.623493 4.909773 18 C 3.672238 4.402768 5.887657 4.292497 2.217508 19 C 4.449368 4.387757 2.448824 4.869620 5.830852 20 C 4.740701 4.801022 2.438337 4.686309 6.165441 21 C 4.828558 2.528758 3.455042 6.032550 5.410085 22 C 3.915560 4.544749 6.179272 4.770781 2.436449 23 C 5.074582 5.075568 2.792874 5.197100 6.527616 24 C 4.939419 5.511964 7.017432 5.350474 3.585204 25 C 5.612332 3.474294 4.081732 6.530766 6.170850 26 C 6.159589 6.691752 8.323204 6.587709 4.722710 27 C 5.221372 5.696012 7.002976 5.436124 4.123586 28 C 7.352498 7.803601 9.419779 7.672027 5.972102 29 C 6.582598 6.965213 8.270762 6.703741 5.508379 30 C 7.535454 7.923732 9.398107 7.723682 6.301570 31 C 8.916111 9.246793 10.699508 9.037534 7.718826 32 H 1.093567 2.823437 2.632580 2.150535 2.110572 33 H 2.842562 1.091703 3.462093 4.180638 2.622262 34 H 2.744913 1.089057 2.864841 4.224336 3.064512 35 H 2.166401 4.186602 3.544984 1.090471 2.752861 36 H 2.171145 4.246146 2.707714 1.092585 3.447078 37 H 2.163945 4.705921 4.019985 1.092507 2.726524 38 H 3.223696 2.422518 2.716318 3.776984 3.753580 39 H 3.747120 3.882957 2.129605 3.621582 4.933988 40 H 5.163912 5.067189 3.424239 5.653262 6.474372 41 H 5.620683 5.709980 3.422457 5.386049 7.020786 42 H 4.985391 2.864713 3.750273 6.271228 5.563172 43 H 4.950675 5.415573 7.178690 5.814338 3.496194 44 H 6.468056 4.457379 4.879945 7.254390 7.021522 45 H 6.339451 6.911444 8.605117 6.862621 4.847036 46 H 4.575701 5.048158 6.140491 4.718308 3.721258 47 H 8.288943 8.730185 10.411779 8.629151 6.866647 48 H 7.048926 7.364318 8.505930 7.056894 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627962 6.794393 0.000000 19 C 1.383786 2.782825 7.989658 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503141 4.153025 6.830196 4.224697 4.786063 22 C 6.652381 7.277873 1.367467 8.007322 8.547402 23 C 2.365087 2.384347 8.633149 1.386047 1.385025 24 C 7.896792 7.766721 1.475716 9.250548 9.139629 25 C 4.675775 4.180469 7.306981 5.288286 4.842663 26 C 9.120807 9.131342 2.510309 10.486270 10.498650 27 C 8.067664 7.524259 2.483249 9.374593 8.902692 28 C 10.308922 10.119091 3.780646 11.667208 11.499405 29 C 9.385728 8.689201 3.762904 10.674520 10.056098 30 C 10.429285 9.923374 4.269876 11.754463 11.300954 31 C 11.776639 11.142499 5.705296 13.086849 12.509678 32 H 2.753432 3.844324 4.310442 3.981218 4.814153 33 H 4.137565 4.473235 3.609973 5.461308 5.725485 34 H 2.924512 4.163910 4.685046 4.205069 5.162252 35 H 4.573158 3.832834 4.106383 5.595525 4.991241 36 H 3.389149 2.998906 5.355540 4.175118 3.850435 37 H 4.567140 4.625708 4.322661 5.534451 5.580573 38 H 3.998043 2.878850 4.908499 5.047148 4.192689 39 H 3.350037 1.083006 6.583923 3.865787 2.146103 40 H 2.151686 3.865191 8.644952 1.082420 3.409506 41 H 3.838781 2.163385 8.899946 3.399324 1.083099 42 H 3.403218 4.637618 7.079720 4.051970 5.151368 43 H 7.569212 8.314964 2.211930 8.913804 9.571534 44 H 5.560410 4.719847 8.034829 6.055915 5.273243 45 H 9.259944 9.533222 2.740588 10.625847 10.873236 46 H 7.289229 6.552376 2.671270 8.554086 7.922539 47 H 11.249147 11.154620 4.655520 12.615048 12.532638 48 H 9.710394 8.759412 4.630188 10.945407 10.094104 21 22 23 24 25 21 C 0.000000 22 C 6.879715 0.000000 23 C 4.794258 8.841028 0.000000 24 C 7.831658 2.538568 9.780699 0.000000 25 C 2.090242 7.712174 5.337699 8.008278 0.000000 26 C 8.956316 3.033330 11.088177 1.400292 9.210046 27 C 7.899052 3.763337 9.717079 1.400087 7.713707 28 C 9.984841 4.413439 12.185814 2.421514 10.026680 29 C 9.045012 4.946592 10.946904 2.421522 8.666549 30 C 10.025970 5.209402 12.123471 2.794359 9.781349 31 C 11.256950 6.620916 13.394923 4.229802 10.860497 32 H 4.832048 4.222209 4.842538 5.693606 5.970142 33 H 3.240698 3.837320 6.111860 4.603649 3.883706 34 H 2.645462 4.506824 5.150955 5.941762 4.135717 35 H 6.340953 4.877893 5.741597 4.913155 6.511711 36 H 6.021100 5.792351 4.342337 6.410450 6.494741 37 H 6.910495 4.659009 5.957938 5.393349 7.551697 38 H 3.707477 5.653484 5.091710 5.580981 3.188966 39 H 4.605846 7.257932 3.369882 7.385674 4.197509 40 H 4.711243 8.512574 2.161110 9.970302 6.014901 41 H 5.593941 9.417498 2.143793 9.809657 5.321465 42 H 1.080347 6.925064 4.875350 8.200732 3.149627 43 H 7.618090 1.079845 9.810921 2.943214 8.516110 44 H 3.134324 8.550973 5.900631 8.600354 1.080344 45 H 9.173183 2.746520 11.342640 2.161853 9.651693 46 H 7.210040 4.023728 8.801603 2.145956 6.906176 47 H 10.885105 5.077514 13.182002 3.404453 10.988999 48 H 9.312350 5.884860 11.087666 3.404658 8.695645 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805045 6.145933 8.074119 7.524361 8.389761 33 H 5.744729 4.810666 6.817041 6.047964 6.947983 34 H 7.008021 6.345480 8.214002 7.654675 8.499796 35 H 6.208014 4.753276 7.158081 5.933580 7.041458 36 H 7.668590 6.415698 8.736036 7.653733 8.731095 37 H 6.494407 5.650620 7.607826 6.897250 7.785108 38 H 6.940077 5.166832 7.779480 6.241382 7.477337 39 H 8.778625 6.965430 9.658683 8.037773 9.330825 40 H 11.148102 10.201851 12.377753 11.528997 12.553609 41 H 11.191360 9.445582 12.119489 10.520481 11.815851 42 H 9.257190 8.434468 10.368229 9.638354 10.542294 43 H 2.931364 4.299551 4.260163 5.300613 5.284873 44 H 9.805596 8.155443 10.514821 8.988954 10.142669 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261729 3.316126 0.000000 34 H 9.863750 2.595879 1.778730 0.000000 35 H 8.290730 3.058536 4.274438 4.726637 0.000000 36 H 10.018364 2.494292 4.741462 4.533670 1.776111 37 H 9.103996 2.475914 4.896139 4.856741 1.774528 38 H 8.643463 4.034869 2.566635 3.477956 3.475483 39 H 10.481063 4.297683 4.508462 4.620043 3.511445 40 H 13.912666 4.513629 6.141315 4.679871 6.473339 41 H 12.961102 5.788883 6.573284 6.162816 5.545009 42 H 11.821713 4.754468 3.634865 2.541872 6.739241 43 H 6.625171 5.158061 4.668441 5.281202 5.936032 44 H 11.126412 6.907394 4.773586 5.187333 7.119396 45 H 4.584070 6.830940 6.002436 7.062407 6.641848 46 H 4.598855 5.583471 4.264740 5.810329 3.948708 47 H 2.674809 8.949362 7.732856 9.072812 8.159134 48 H 2.675666 8.055526 6.498008 8.157901 6.177773 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975366 4.812361 0.000000 39 H 3.135357 4.678222 2.401712 0.000000 40 H 4.986890 6.192089 6.023745 4.948128 0.000000 41 H 4.510862 6.278311 4.741084 2.495396 4.297308 42 H 6.247479 7.042235 4.523977 5.261200 4.306513 43 H 6.831427 5.626115 6.641817 8.315987 9.351578 44 H 7.182069 8.308154 3.713296 4.573599 6.813154 45 H 7.950687 6.658852 7.493775 9.290993 11.199997 46 H 5.620725 5.092383 4.207762 5.937767 9.433575 47 H 9.705381 8.495292 8.826144 10.719880 13.288429 48 H 7.922217 7.343383 6.295798 8.002681 11.857117 41 42 43 44 45 41 H 0.000000 42 H 6.049610 0.000000 43 H 10.460687 7.595442 0.000000 44 H 5.553256 4.165320 9.357852 0.000000 45 H 11.635335 9.351959 2.297319 10.328843 0.000000 46 H 8.421684 7.814526 4.764751 7.318249 4.294074 47 H 13.172889 11.221985 4.718017 11.487157 2.455936 48 H 10.455785 9.999464 6.316575 8.894794 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833372 0.0627954 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6018784716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5597395647 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2273 1744. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3122 594. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.35D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000410 -0.000002904 -0.000001829 2 9 0.000000277 -0.000001896 -0.000000398 3 9 -0.000000167 0.000001509 0.000000162 4 8 -0.000000198 0.000001342 0.000000459 5 7 0.000000146 -0.000000920 0.000002558 6 7 0.000000018 -0.000000191 -0.000001258 7 7 0.000000011 0.000000499 0.000003175 8 7 0.000000263 -0.000000692 0.000004495 9 7 -0.000000212 0.000001632 -0.000000180 10 6 0.000000047 0.000000177 0.000000041 11 6 0.000000065 -0.000000393 -0.000001461 12 6 0.000000241 -0.000001104 0.000001230 13 6 -0.000000008 0.000000544 0.000000141 14 6 -0.000000154 0.000000961 -0.000002521 15 6 0.000000133 -0.000000947 -0.000001513 16 6 -0.000000002 -0.000000490 -0.000000063 17 6 -0.000000326 0.000001920 0.000000280 18 6 0.000000150 -0.000001228 -0.000001391 19 6 0.000000035 -0.000000195 -0.000000133 20 6 -0.000000320 0.000002258 0.000000402 21 6 0.000000095 -0.000001159 0.000003369 22 6 0.000000377 -0.000002634 -0.000001711 23 6 -0.000000202 0.000001233 0.000000124 24 6 0.000000073 -0.000000598 -0.000001111 25 6 -0.000000165 0.000000448 0.000004579 26 6 0.000000172 -0.000001338 -0.000001457 27 6 -0.000000117 0.000000753 -0.000000551 28 6 0.000000119 -0.000000809 -0.000001213 29 6 -0.000000225 0.000001377 -0.000000319 30 6 -0.000000084 0.000000558 -0.000000637 31 6 -0.000000212 0.000001243 -0.000000373 32 1 0.000000113 -0.000001149 -0.000001841 33 1 0.000000195 -0.000001178 0.000001334 34 1 0.000000279 -0.000002130 0.000000837 35 1 -0.000000271 0.000001780 -0.000002229 36 1 -0.000000240 0.000001422 -0.000002555 37 1 -0.000000130 0.000000580 -0.000003636 38 1 -0.000000229 0.000001459 0.000001536 39 1 -0.000000386 0.000002721 0.000000536 40 1 0.000000147 -0.000001032 -0.000000324 41 1 -0.000000472 0.000003357 0.000000598 42 1 0.000000391 -0.000002408 0.000002953 43 1 0.000000507 -0.000003572 -0.000001804 44 1 -0.000000116 0.000001258 0.000005301 45 1 0.000000332 -0.000002449 -0.000001967 46 1 -0.000000197 0.000001375 -0.000000283 47 1 0.000000188 -0.000001415 -0.000001511 48 1 -0.000000349 0.000002426 0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005301 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000046 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= -2.64D-11 DEPred=-6.95D-11 R= 3.79D-01 Trust test= 3.79D-01 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00300 0.00353 0.00471 0.00541 0.00675 Eigenvalues --- 0.00973 0.01236 0.01414 0.01531 0.01782 Eigenvalues --- 0.01849 0.01941 0.02080 0.02099 0.02144 Eigenvalues --- 0.02161 0.02163 0.02194 0.02205 0.02212 Eigenvalues --- 0.02218 0.02223 0.02232 0.02249 0.02267 Eigenvalues --- 0.02277 0.02286 0.02322 0.02482 0.02517 Eigenvalues --- 0.02748 0.02889 0.03443 0.03936 0.04964 Eigenvalues --- 0.05361 0.05429 0.05619 0.05687 0.05770 Eigenvalues --- 0.05968 0.06292 0.06379 0.06553 0.08256 Eigenvalues --- 0.08631 0.08685 0.09363 0.12425 0.14421 Eigenvalues --- 0.14796 0.15390 0.15626 0.15872 0.15996 Eigenvalues --- 0.15999 0.16002 0.16005 0.16011 0.16028 Eigenvalues --- 0.16059 0.16112 0.16228 0.16370 0.17064 Eigenvalues --- 0.18132 0.19999 0.21988 0.22091 0.22772 Eigenvalues --- 0.23043 0.23292 0.23818 0.24098 0.24361 Eigenvalues --- 0.24594 0.24762 0.25000 0.25086 0.25237 Eigenvalues --- 0.25739 0.25977 0.26647 0.27822 0.28919 Eigenvalues --- 0.29534 0.29729 0.31598 0.32392 0.32700 Eigenvalues --- 0.33224 0.34078 0.34514 0.34542 0.34630 Eigenvalues --- 0.34672 0.34853 0.35075 0.35456 0.35487 Eigenvalues --- 0.35502 0.35573 0.35646 0.35674 0.35725 Eigenvalues --- 0.35942 0.36005 0.36073 0.36393 0.37337 Eigenvalues --- 0.40147 0.42176 0.42542 0.42815 0.43570 Eigenvalues --- 0.43813 0.44495 0.44894 0.46051 0.46482 Eigenvalues --- 0.46741 0.47272 0.47557 0.47881 0.48031 Eigenvalues --- 0.48359 0.49298 0.50600 0.51003 0.52257 Eigenvalues --- 0.52995 0.53613 0.55235 0.56524 0.61272 Eigenvalues --- 0.64582 0.67003 1.27965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-4.84792905D-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: 0.75551 0.24449 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 -0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 -0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 -0.00000 0.00000 2.94525 R17 2.92708 0.00000 -0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 0.00000 0.00000 2.90266 R19 2.89528 -0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 -0.00000 0.00000 -0.00000 2.05802 R24 2.63369 0.00000 -0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 -0.00000 0.00000 0.00000 2.63583 R26 2.06069 0.00000 -0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 0.00000 -0.00000 0.00000 0.00000 2.61925 R35 2.04548 -0.00000 0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 -0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 -0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 0.00000 -0.00000 0.00000 0.00000 2.64578 R42 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 0.00000 -0.00000 2.61830 R44 2.04917 0.00000 -0.00000 0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 -0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 -0.00000 -0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 0.00000 -0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 -0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 -0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 -0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 -0.00000 0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 -0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 -0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 -0.00000 -0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 -0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 0.00000 -0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 -0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A15 1.94445 -0.00000 0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 0.00000 0.00000 0.00000 0.00000 1.95993 A17 1.85630 -0.00000 -0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 -0.00000 -0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 0.00000 -0.00000 -0.00000 -0.00000 1.89944 A20 1.87471 -0.00000 -0.00000 0.00000 0.00000 1.87472 A21 1.93250 0.00000 -0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 -0.00000 -0.00000 0.00000 -0.00000 1.87827 A24 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 -0.00000 -0.00000 0.00000 0.00000 1.94837 A26 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 -0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 -0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 -0.00000 -0.00000 0.00000 0.00000 1.92431 A31 1.92868 -0.00000 -0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 -0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 0.00000 0.00000 -0.00000 0.00000 1.89820 A35 1.89261 0.00000 0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 0.00000 -0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 -0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18366 0.00000 0.00000 -0.00000 -0.00000 2.18366 A39 2.08228 0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 A41 2.15878 -0.00000 -0.00000 0.00000 -0.00000 2.15878 A42 2.13251 -0.00000 0.00000 0.00000 0.00000 2.13251 A43 2.05890 0.00000 -0.00000 0.00000 0.00000 2.05890 A44 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A45 2.00355 0.00000 -0.00000 0.00000 -0.00000 2.00355 A46 2.07296 0.00000 -0.00000 0.00000 -0.00000 2.07296 A47 2.20659 -0.00000 0.00000 -0.00000 0.00000 2.20659 A48 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 A49 2.11199 -0.00000 -0.00000 0.00000 0.00000 2.11199 A50 2.12443 -0.00000 -0.00000 -0.00000 -0.00000 2.12443 A51 2.06676 0.00000 -0.00000 0.00000 0.00000 2.06676 A52 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A53 2.09606 0.00000 -0.00000 0.00000 0.00000 2.09606 A54 1.92810 0.00000 -0.00000 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0.00000 0.00000 3.14063 D116 0.00088 0.00000 -0.00000 0.00000 0.00000 0.00088 D117 -0.00146 0.00000 -0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 -0.00000 0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 0.00000 -0.00000 0.00000 0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 -0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.309454D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758886 -1.708893 2.595361 2 9 0 -3.549898 -0.981845 1.771368 3 9 0 -6.992975 -0.952913 -1.393270 4 8 0 -0.814898 0.231201 -1.270371 5 7 0 -2.111727 2.017700 0.699432 6 7 0 1.553704 -1.055938 0.250853 7 7 0 -1.844004 2.724647 -0.423028 8 7 0 -3.651466 3.571105 0.626994 9 7 0 8.626133 1.001719 -1.667481 10 6 0 -1.512632 -0.224609 -0.138028 11 6 0 -0.879757 -1.584670 0.284824 12 6 0 -1.359974 0.815576 0.999486 13 6 0 -2.998400 -0.432614 -0.467549 14 6 0 -0.817425 -2.562687 -0.892874 15 6 0 0.487347 -1.413735 0.896256 16 6 0 -3.943222 -0.796303 0.490266 17 6 0 -3.470654 -0.255258 -1.767949 18 6 0 2.655984 -0.987365 1.076716 19 6 0 -5.286857 -0.977076 0.213085 20 6 0 -4.810288 -0.426572 -2.099269 21 6 0 -3.195484 2.528530 1.301670 22 6 0 2.413460 -1.305285 2.384414 23 6 0 -5.696580 -0.784513 -1.096943 24 6 0 3.950457 -0.574592 0.500786 25 6 0 -2.794228 3.643732 -0.420081 26 6 0 5.148904 -0.723971 1.209467 27 6 0 3.985167 -0.018178 -0.783520 28 6 0 6.353261 -0.318266 0.657509 29 6 0 5.184385 0.389002 -1.346557 30 6 0 6.374173 0.241657 -0.625170 31 6 0 7.619623 0.661814 -1.202077 32 1 0 -1.533294 -2.001969 1.055952 33 1 0 -0.304789 1.077927 1.097322 34 1 0 -1.724100 0.427700 1.949754 35 1 0 -0.155898 -2.177023 -1.669259 36 1 0 -1.812403 -2.713202 -1.318440 37 1 0 -0.436373 -3.529169 -0.554815 38 1 0 -1.006741 1.179334 -1.369376 39 1 0 -2.756417 0.018030 -2.534813 40 1 0 -5.984387 -1.255942 0.992391 41 1 0 -5.164701 -0.286496 -3.113111 42 1 0 -3.603688 2.118393 2.213979 43 1 0 3.097937 -1.312057 3.219585 44 1 0 -2.863471 4.390512 -1.197685 45 1 0 5.150329 -1.171946 2.196983 46 1 0 3.058053 0.092318 -1.333327 47 1 0 7.277073 -0.438575 1.211718 48 1 0 5.203455 0.821581 -2.340409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446706 0.000000 3 F 8.750545 4.676596 0.000000 4 O 4.602679 4.266601 6.291730 0.000000 5 N 5.071732 3.494947 6.085271 2.958626 0.000000 6 N 2.560235 5.325807 8.703992 3.095339 4.804566 7 N 5.961711 4.632875 6.401384 2.827424 1.353280 8 N 7.155701 4.695664 5.976110 4.775047 2.188404 9 N 9.349482 12.806871 15.743326 9.480742 11.042469 10 C 3.851534 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114943 6.370758 2.391700 3.829715 12 C 3.661876 2.936374 6.370521 2.406420 1.449229 13 C 5.012734 2.370349 4.133316 2.419267 2.855183 14 C 3.921927 4.130818 6.401499 2.819276 5.019023 15 C 1.745798 4.153517 7.836422 3.015946 4.309138 16 C 5.232024 1.352905 3.587928 3.733902 3.364035 17 C 6.248243 3.613997 3.610243 2.745408 3.619529 18 C 2.534929 6.244642 9.960142 4.363570 5.648347 19 C 6.539251 2.333515 2.343459 4.864051 4.391659 20 C 7.395918 4.108375 2.353634 4.133144 4.592322 21 C 5.938555 3.559347 5.814128 4.190502 1.340958 22 C 1.716103 6.003506 10.142785 5.112782 5.861630 23 C 7.494040 3.588090 1.340451 4.989246 4.891884 24 C 3.982462 7.618107 11.112573 5.147320 6.596173 25 C 7.097049 5.173920 6.301247 4.035605 2.088803 26 C 4.707763 8.720745 12.419818 6.529080 7.777766 27 C 4.968324 8.014569 11.034723 4.831132 6.596670 28 C 6.081623 9.987671 13.517784 7.443194 8.781486 29 C 6.286885 9.374881 12.251164 6.001842 7.750611 30 C 6.760763 10.282390 13.442382 7.217973 8.770370 31 C 8.192100 11.674810 14.702786 8.445782 10.007663 32 H 2.776647 2.370478 6.075139 3.303774 4.076693 33 H 3.337948 3.902273 7.420188 2.565761 2.075214 34 H 3.338722 2.313477 6.390849 3.351786 2.059529 35 H 4.386680 4.978514 6.951276 2.528425 5.199198 36 H 4.789364 3.945048 5.471978 3.109153 5.151973 37 H 3.829577 4.646937 7.094302 3.846515 5.928549 38 H 5.213294 4.582861 6.354687 0.972400 2.490745 39 H 6.454325 4.491387 4.493804 2.326747 3.856766 40 H 6.945964 2.570733 2.607768 5.835693 5.079375 41 H 8.348578 5.191265 2.597027 4.752314 5.400505 42 H 5.815981 3.132136 5.825155 4.845570 2.128366 43 H 2.453220 6.811761 11.101077 6.152368 6.676754 44 H 8.044341 6.176461 6.755978 4.637004 3.129602 45 H 4.442047 8.712706 12.664822 7.040973 8.071800 46 H 4.895419 7.379565 10.105408 3.875952 5.879271 47 H 6.783431 10.855029 14.514985 8.490546 9.718296 48 H 7.107695 9.837696 12.361182 6.141181 8.011443 6 7 8 9 10 6 N 0.000000 7 N 5.127510 0.000000 8 N 6.974583 2.255207 0.000000 9 N 7.611386 10.683675 12.751698 0.000000 10 C 3.200742 2.981467 4.423496 10.326551 0.000000 11 C 2.490471 4.472253 5.863572 10.043050 1.558557 12 C 3.542956 2.429482 3.603141 10.337780 1.548945 13 C 4.650407 3.361980 4.201700 11.773993 1.536020 14 C 3.033259 5.406526 6.925691 10.123526 2.553372 15 C 1.296797 4.929698 6.484667 8.868314 2.546307 16 C 5.508260 4.199751 4.379277 12.879342 2.574754 17 C 5.473648 3.651662 4.517688 12.162333 2.547829 18 C 1.379048 6.023136 7.795244 6.865111 4.408487 19 C 6.841120 5.095158 4.850956 14.178274 3.864487 20 C 6.813191 4.640992 4.975621 13.519019 3.842108 21 C 6.042136 2.199896 1.322903 12.284040 3.533341 22 C 2.313750 6.499853 7.978159 7.767717 4.790070 23 C 7.379488 5.254589 5.111346 14.444939 4.328791 24 C 2.457353 6.731582 8.659790 5.389628 5.511434 25 C 6.437512 1.321988 1.355175 11.788168 4.084863 26 C 3.735586 7.966101 9.809866 4.831765 6.814775 27 C 2.838817 6.452308 8.555155 4.833234 5.539410 28 C 4.872912 8.810337 10.734184 3.509115 7.906574 29 C 4.221541 7.463672 9.596508 3.510561 6.832796 30 C 5.068342 8.587465 10.637979 2.595271 7.915580 31 C 6.469702 9.717121 11.783333 1.159827 9.236667 32 H 3.327570 4.962340 5.977442 10.938610 2.141267 33 H 2.953623 2.718885 4.199689 9.349402 2.163695 34 H 3.978875 3.304609 3.917324 10.979127 2.197513 35 H 2.804710 5.331901 7.108639 9.339618 2.827952 36 H 4.066926 5.511167 6.830767 11.085373 2.770619 37 H 3.275115 6.411630 7.883361 10.192938 3.500308 38 H 3.765297 1.996140 4.086641 9.639122 1.934735 39 H 5.243137 3.552169 4.839678 11.457851 2.711172 40 H 7.577117 5.915342 5.373678 15.021293 4.726319 41 H 7.552831 5.227863 5.582056 13.926107 4.710897 42 H 6.366234 3.227668 2.152016 12.879488 3.923534 43 H 3.356132 7.347543 8.724749 7.732912 5.806329 44 H 7.160553 2.101074 2.149841 11.988145 4.924122 45 H 4.091037 8.424286 10.120919 5.633837 7.123536 46 H 2.468033 5.638082 7.807847 5.651741 4.735013 47 H 5.836210 9.791447 11.655574 3.490587 8.895308 48 H 4.853906 7.547496 9.735246 3.492850 7.144986 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526251 2.528756 0.000000 14 C 1.532115 3.909993 3.078110 0.000000 15 C 1.507330 2.897082 3.869495 2.494696 0.000000 16 C 3.169945 3.087171 1.393689 3.847571 4.491770 17 C 3.562858 3.641477 1.394819 3.623480 4.909769 18 C 3.672238 4.402781 5.887661 4.292492 2.217508 19 C 4.449365 4.387760 2.448824 4.869613 5.830851 20 C 4.740693 4.801029 2.438337 4.686292 6.165436 21 C 4.828559 2.528758 3.455047 6.032551 5.410088 22 C 3.915560 4.544764 6.179277 4.770775 2.436449 23 C 5.074576 5.075574 2.792874 5.197086 6.527612 24 C 4.939419 5.511982 7.017438 5.350468 3.585204 25 C 5.612333 3.474294 4.081732 6.530767 6.170855 26 C 6.159588 6.691770 8.323210 6.587700 4.722710 27 C 5.221373 5.696033 7.002985 5.436117 4.123587 28 C 7.352497 7.803624 9.419787 7.672017 5.972101 29 C 6.582599 6.965237 8.270773 6.703732 5.508379 30 C 7.535454 7.923757 9.398117 7.723671 6.301570 31 C 8.916110 9.246820 10.699519 9.037521 7.718825 32 H 1.093567 2.823436 2.632577 2.150534 2.110572 33 H 2.842563 1.091703 3.462094 4.180640 2.622268 34 H 2.744912 1.089057 2.864844 4.224335 3.064513 35 H 2.166401 4.186604 3.544981 1.090471 2.752860 36 H 2.171145 4.246145 2.707709 1.092585 3.447078 37 H 2.163945 4.705922 4.019981 1.092507 2.726523 38 H 3.223697 2.422519 2.716316 3.776985 3.753584 39 H 3.747113 3.882963 2.129605 3.621567 4.933984 40 H 5.163910 5.067192 3.424239 5.653256 6.474372 41 H 5.620673 5.709988 3.422457 5.386029 7.020779 42 H 4.985391 2.864713 3.750280 6.271229 5.563173 43 H 4.950675 5.415592 7.178697 5.814332 3.496194 44 H 6.468057 4.457379 4.879943 7.254391 7.021528 45 H 6.339450 6.911461 8.605121 6.862613 4.847035 46 H 4.575703 5.048177 6.140501 4.718303 3.721259 47 H 8.288941 8.730208 10.411787 8.629140 6.866646 48 H 7.048927 7.364343 8.505941 7.056885 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627967 6.794394 0.000000 19 C 1.383786 2.782825 7.989661 0.000000 20 C 2.755757 1.390590 8.133055 2.424285 0.000000 21 C 3.503141 4.153042 6.830212 4.224705 4.786085 22 C 6.652388 7.277875 1.367467 8.007326 8.547402 23 C 2.365087 2.384347 8.633149 1.386048 1.385025 24 C 7.896799 7.766725 1.475716 9.250553 9.139631 25 C 4.675770 4.180481 7.307002 5.288286 4.842679 26 C 9.120813 9.131346 2.510309 10.486274 10.498651 27 C 8.067673 7.524265 2.483250 9.374600 8.902696 28 C 10.308931 10.119097 3.780646 11.667214 11.499408 29 C 9.385738 8.689208 3.762905 10.674529 10.056104 30 C 10.429295 9.923381 4.269876 11.754472 11.300959 31 C 11.776651 11.142507 5.705296 13.086858 12.509685 32 H 2.753431 3.844317 4.310441 3.981213 4.814144 33 H 4.137565 4.473239 3.609991 5.461311 5.725490 34 H 2.924515 4.163917 4.685055 4.205074 5.162260 35 H 4.573157 3.832822 4.106378 5.595519 4.991226 36 H 3.389146 2.998890 5.355536 4.175109 3.850413 37 H 4.567137 4.625694 4.322653 5.534441 5.580553 38 H 3.998041 2.878851 4.908514 5.047146 4.192690 39 H 3.350037 1.083006 6.583923 3.865787 2.146103 40 H 2.151686 3.865191 8.644956 1.082420 3.409506 41 H 3.838781 2.163384 8.899943 3.399324 1.083099 42 H 3.403222 4.637636 7.079732 4.051983 5.151392 43 H 7.569220 8.314968 2.211930 8.913810 9.571536 44 H 5.560403 4.719857 8.034852 6.055912 5.273257 45 H 9.259949 9.533223 2.740588 10.625849 10.873235 46 H 7.289238 6.552383 2.671270 8.554094 7.922544 47 H 11.249155 11.154625 4.655520 12.615054 12.532641 48 H 9.710406 8.759421 4.630188 10.945417 10.094112 21 22 23 24 25 21 C 0.000000 22 C 6.879732 0.000000 23 C 4.794276 8.841029 0.000000 24 C 7.831682 2.538568 9.780702 0.000000 25 C 2.090241 7.712196 5.337709 8.008310 0.000000 26 C 8.956342 3.033329 11.088179 1.400292 9.210082 27 C 7.899081 3.763338 9.717084 1.400087 7.713746 28 C 9.984874 4.413439 12.185818 2.421514 10.026724 29 C 9.045048 4.946593 10.946911 2.421522 8.666597 30 C 10.026008 5.209403 12.123477 2.794359 9.781399 31 C 11.256994 6.620916 13.394931 4.229802 10.860555 32 H 4.832046 4.222209 4.842531 5.693605 5.970139 33 H 3.240697 3.837341 6.111865 4.603672 3.883706 34 H 2.645462 4.506836 5.150963 5.941775 4.135717 35 H 6.340956 4.877888 5.741584 4.913148 6.511714 36 H 6.021100 5.792347 4.342319 6.410444 6.494739 37 H 6.910495 4.659000 5.957920 5.393338 7.551697 38 H 3.707480 5.653498 5.091710 5.581001 3.188970 39 H 4.605865 7.257932 3.369882 7.385676 4.197527 40 H 4.711248 8.512579 2.161110 9.970308 6.014898 41 H 5.593968 9.417496 2.143793 9.809656 5.321489 42 H 1.080347 6.925077 4.875373 8.200750 3.149627 43 H 7.618113 1.079845 9.810925 2.943214 8.516139 44 H 3.134324 8.550996 5.900639 8.600388 1.080344 45 H 9.173205 2.746518 11.342640 2.161853 9.651723 46 H 7.210067 4.023729 8.801609 2.145956 6.906212 47 H 10.885139 5.077513 13.182006 3.404453 10.989045 48 H 9.312389 5.884861 11.087674 3.404658 8.695697 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805044 6.145933 8.074117 7.524361 8.389760 33 H 5.744753 4.810690 6.817068 6.047991 6.948012 34 H 7.008035 6.345497 8.214020 7.654694 8.499817 35 H 6.208006 4.753268 7.158070 5.933569 7.041446 36 H 7.668582 6.415692 8.736027 7.653725 8.731085 37 H 6.494393 5.650608 7.607809 6.897234 7.785089 38 H 6.940098 5.166856 7.779505 6.241409 7.477364 39 H 8.778627 6.965435 9.658687 8.037780 9.330832 40 H 11.148107 10.201859 12.377760 11.529007 12.553618 41 H 11.191359 9.445584 12.119490 10.520485 11.815854 42 H 9.257211 8.434492 10.368256 9.638384 10.542326 43 H 2.931363 4.299552 4.260163 5.300615 5.284874 44 H 9.805634 8.155484 10.514870 8.989007 10.142724 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261761 3.316127 0.000000 34 H 9.863773 2.595877 1.778730 0.000000 35 H 8.290716 3.058536 4.274441 4.726637 0.000000 36 H 10.018352 2.494292 4.741463 4.533669 1.776111 37 H 9.103975 2.475913 4.896142 4.856740 1.774528 38 H 8.643493 4.034868 2.566636 3.477957 3.475485 39 H 10.481071 4.297676 4.508466 4.620049 3.511430 40 H 13.912677 4.513626 6.141318 4.679876 6.473335 41 H 12.961106 5.788873 6.573290 6.162825 5.544990 42 H 11.821750 4.754465 3.634863 2.541871 6.739243 43 H 6.625172 5.158060 4.668465 5.281218 5.936025 44 H 11.126476 6.907392 4.773586 5.187332 7.119400 45 H 4.584070 6.830938 6.002457 7.062419 6.641840 46 H 4.598855 5.583473 4.264762 5.810344 3.948701 47 H 2.674809 8.949360 7.732885 9.072831 8.159123 48 H 2.675666 8.055526 6.498036 8.157921 6.177761 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975365 4.812362 0.000000 39 H 3.135339 4.678206 2.401715 0.000000 40 H 4.986883 6.192081 6.023743 4.948128 0.000000 41 H 4.510836 6.278287 4.741087 2.495395 4.297308 42 H 6.247479 7.042234 4.523980 5.261218 4.306523 43 H 6.831421 5.626102 6.641835 8.315989 9.351585 44 H 7.182066 8.308154 3.713298 4.573617 6.813148 45 H 7.950679 6.658838 7.493793 9.290993 11.200000 46 H 5.620721 5.092373 4.207785 5.937773 9.433584 47 H 9.705370 8.495273 8.826169 10.719884 13.288436 48 H 7.922208 7.343367 6.295827 8.002690 11.857128 41 42 43 44 45 41 H 0.000000 42 H 6.049639 0.000000 43 H 10.460688 7.595460 0.000000 44 H 5.553280 4.165320 9.357881 0.000000 45 H 11.635332 9.351975 2.297316 10.328877 0.000000 46 H 8.421687 7.814548 4.764753 7.318287 4.294074 47 H 13.172890 11.222013 4.718017 11.487208 2.455936 48 H 10.455791 9.999498 6.316578 8.894852 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833370 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6004389422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5583000684 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3125 609. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1329 231. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000320 -0.000002713 -0.000001916 2 9 0.000000254 -0.000001890 -0.000000460 3 9 -0.000000342 0.000001642 0.000000166 4 8 -0.000000148 0.000001386 0.000000502 5 7 -0.000000020 -0.000000650 0.000002448 6 7 -0.000000017 -0.000000414 -0.000001238 7 7 -0.000000182 0.000000298 0.000003540 8 7 -0.000000019 -0.000000590 0.000004536 9 7 -0.000000318 0.000001793 -0.000000138 10 6 -0.000000169 0.000000123 0.000000211 11 6 -0.000000030 -0.000000146 -0.000001424 12 6 0.000000200 -0.000001028 0.000001117 13 6 -0.000000223 0.000000433 0.000000026 14 6 -0.000000124 0.000000911 -0.000002572 15 6 0.000000221 -0.000001191 -0.000001569 16 6 0.000000263 -0.000000516 -0.000000215 17 6 -0.000000167 0.000001879 0.000000532 18 6 0.000000149 -0.000001183 -0.000001423 19 6 0.000000005 -0.000000198 -0.000000122 20 6 -0.000000333 0.000002338 0.000000372 21 6 0.000000572 -0.000001705 0.000003403 22 6 0.000000371 -0.000002674 -0.000001613 23 6 -0.000000119 0.000001170 0.000000153 24 6 0.000000084 -0.000000663 -0.000001215 25 6 0.000000236 0.000000484 0.000004342 26 6 0.000000224 -0.000001387 -0.000001506 27 6 -0.000000133 0.000000738 -0.000000552 28 6 0.000000067 -0.000000788 -0.000001280 29 6 -0.000000139 0.000001356 -0.000000221 30 6 -0.000000075 0.000000630 -0.000000635 31 6 -0.000000110 0.000001090 -0.000000386 32 1 0.000000181 -0.000001162 -0.000001809 33 1 0.000000181 -0.000001258 0.000001340 34 1 0.000000320 -0.000002117 0.000000778 35 1 -0.000000278 0.000001763 -0.000002210 36 1 -0.000000201 0.000001414 -0.000002520 37 1 -0.000000108 0.000000569 -0.000003642 38 1 -0.000000184 0.000001478 0.000001492 39 1 -0.000000397 0.000002752 0.000000579 40 1 0.000000139 -0.000001025 -0.000000307 41 1 -0.000000512 0.000003435 0.000000599 42 1 0.000000302 -0.000002341 0.000002933 43 1 0.000000475 -0.000003445 -0.000001784 44 1 -0.000000169 0.000001357 0.000005249 45 1 0.000000336 -0.000002429 -0.000001966 46 1 -0.000000217 0.000001370 -0.000000271 47 1 0.000000188 -0.000001367 -0.000001505 48 1 -0.000000353 0.000002469 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005249 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000576 RMS 0.000000108 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= 3.77D-11 DEPred=-8.31D-12 R=-4.54D+00 Trust test=-4.54D+00 RLast= 3.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 0 Eigenvalues --- 0.00300 0.00353 0.00471 0.00541 0.00675 Eigenvalues --- 0.00973 0.01236 0.01414 0.01531 0.01782 Eigenvalues --- 0.01849 0.01941 0.02080 0.02099 0.02144 Eigenvalues --- 0.02161 0.02163 0.02194 0.02205 0.02212 Eigenvalues --- 0.02218 0.02223 0.02232 0.02249 0.02267 Eigenvalues --- 0.02277 0.02286 0.02322 0.02482 0.02517 Eigenvalues --- 0.02748 0.02889 0.03443 0.03936 0.04964 Eigenvalues --- 0.05361 0.05429 0.05619 0.05687 0.05770 Eigenvalues --- 0.05968 0.06292 0.06379 0.06553 0.08256 Eigenvalues --- 0.08631 0.08685 0.09363 0.12425 0.14421 Eigenvalues --- 0.14796 0.15390 0.15626 0.15872 0.15996 Eigenvalues --- 0.15999 0.16002 0.16005 0.16011 0.16028 Eigenvalues --- 0.16059 0.16112 0.16228 0.16370 0.17064 Eigenvalues --- 0.18132 0.19999 0.21988 0.22091 0.22772 Eigenvalues --- 0.23043 0.23292 0.23818 0.24098 0.24361 Eigenvalues --- 0.24594 0.24762 0.25000 0.25086 0.25237 Eigenvalues --- 0.25739 0.25977 0.26647 0.27822 0.28919 Eigenvalues --- 0.29534 0.29729 0.31598 0.32392 0.32700 Eigenvalues --- 0.33224 0.34078 0.34514 0.34542 0.34630 Eigenvalues --- 0.34672 0.34853 0.35075 0.35456 0.35487 Eigenvalues --- 0.35502 0.35573 0.35646 0.35674 0.35725 Eigenvalues --- 0.35942 0.36005 0.36073 0.36393 0.37337 Eigenvalues --- 0.40147 0.42176 0.42542 0.42815 0.43570 Eigenvalues --- 0.43813 0.44495 0.44894 0.46051 0.46482 Eigenvalues --- 0.46741 0.47272 0.47557 0.47881 0.48031 Eigenvalues --- 0.48359 0.49298 0.50600 0.51003 0.52257 Eigenvalues --- 0.52995 0.53613 0.55235 0.56524 0.61272 Eigenvalues --- 0.64582 0.67003 1.27965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-2.41634836D-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= 2.99938856D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 -0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 0.00000 0.00000 -0.00000 -0.00000 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0.00000 1.87569 A3 2.09721 -0.00000 0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 -0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 -0.00000 0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 -0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 -0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95993 -0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 -0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87472 0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.565040D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758879 -1.708913 2.595361 2 9 0 -3.549889 -0.981871 1.771368 3 9 0 -6.992994 -0.952830 -1.393238 4 8 0 -0.814892 0.231157 -1.270381 5 7 0 -2.111692 2.017680 0.699413 6 7 0 1.553699 -1.055976 0.250849 7 7 0 -1.843952 2.724621 -0.423047 8 7 0 -3.651408 3.571108 0.626963 9 7 0 8.626095 1.001822 -1.667459 10 6 0 -1.512627 -0.224641 -0.138035 11 6 0 -0.879763 -1.584706 0.284823 12 6 0 -1.359957 0.815547 0.999475 13 6 0 -2.998399 -0.432628 -0.467548 14 6 0 -0.817437 -2.562726 -0.892873 15 6 0 0.487343 -1.413774 0.896253 16 6 0 -3.943220 -0.796310 0.490272 17 6 0 -3.470661 -0.255247 -1.767941 18 6 0 2.655976 -0.987387 1.076714 19 6 0 -5.286861 -0.977054 0.213101 20 6 0 -4.810302 -0.426529 -2.099251 21 6 0 -3.195445 2.528527 1.301644 22 6 0 2.413451 -1.305296 2.384415 23 6 0 -5.696592 -0.784465 -1.096921 24 6 0 3.950445 -0.574598 0.500786 25 6 0 -2.794161 3.643721 -0.420106 26 6 0 5.148892 -0.723955 1.209470 27 6 0 3.985148 -0.018184 -0.783520 28 6 0 6.353243 -0.318227 0.657517 29 6 0 5.184361 0.389021 -1.346551 30 6 0 6.374150 0.241699 -0.625160 31 6 0 7.619592 0.661888 -1.202061 32 1 0 -1.533302 -2.001998 1.055953 33 1 0 -0.304769 1.077884 1.097315 34 1 0 -1.724093 0.427680 1.949743 35 1 0 -0.155906 -2.177070 -1.669258 36 1 0 -1.812416 -2.713235 -1.318439 37 1 0 -0.436393 -3.529210 -0.554810 38 1 0 -1.006718 1.179294 -1.369386 39 1 0 -2.756426 0.018039 -2.534807 40 1 0 -5.984389 -1.255914 0.992410 41 1 0 -5.164723 -0.286430 -3.113087 42 1 0 -3.603663 2.118398 2.213949 43 1 0 3.097924 -1.312050 3.219588 44 1 0 -2.863388 4.390501 -1.197712 45 1 0 5.150322 -1.171930 2.196986 46 1 0 3.058035 0.092298 -1.333330 47 1 0 7.277056 -0.438516 1.211730 48 1 0 5.203426 0.821604 -2.340403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446688 0.000000 3 F 8.750550 4.676596 0.000000 4 O 4.602672 4.266601 6.291731 0.000000 5 N 5.071715 3.494968 6.085247 2.958622 0.000000 6 N 2.560235 5.325794 8.704001 3.095331 4.804546 7 N 5.961689 4.632900 6.401372 2.827420 1.353280 8 N 7.155686 4.695699 5.976071 4.775040 2.188404 9 N 9.349482 12.806840 15.743310 9.480708 11.042378 10 C 3.851526 2.893035 5.669234 1.405986 2.467428 11 C 2.835342 3.114932 6.370773 2.391699 3.829715 12 C 3.661860 2.936381 6.370506 2.406420 1.449229 13 C 5.012729 2.370349 4.133316 2.419268 2.855180 14 C 3.921932 4.130808 6.401534 2.819273 5.019023 15 C 1.745797 4.153505 7.836433 3.015944 4.309130 16 C 5.232015 1.352905 3.587929 3.733902 3.364041 17 C 6.248245 3.613997 3.610243 2.745409 3.619507 18 C 2.534929 6.244624 9.960145 4.363557 5.648313 19 C 6.539247 2.333515 2.343459 4.864052 4.391654 20 C 7.395923 4.108375 2.353634 4.133144 4.592295 21 C 5.938542 3.559377 5.814087 4.190496 1.340958 22 C 1.716104 6.003486 10.142785 5.112770 5.861597 23 C 7.494042 3.588090 1.340451 4.989246 4.891865 24 C 3.982462 7.618087 11.112571 5.147300 6.596124 25 C 7.097030 5.173953 6.301228 4.035600 2.088803 26 C 4.707765 8.720725 12.419818 6.529060 7.777712 27 C 4.968322 8.014545 11.034715 4.831106 6.596612 28 C 6.081625 9.987648 13.517780 7.443169 8.781420 29 C 6.286883 9.374854 12.251153 6.001813 7.750541 30 C 6.760763 10.282364 13.442373 7.217945 8.770297 31 C 8.192099 11.674781 14.702773 8.445751 10.007580 32 H 2.776647 2.370464 6.075157 3.303774 4.076698 33 H 3.337923 3.902274 7.420176 2.565766 2.075214 34 H 3.338713 2.313478 6.390825 3.351786 2.059529 35 H 4.386682 4.978507 6.951311 2.528423 5.199195 36 H 4.789369 3.945040 5.472021 3.109149 5.151975 37 H 3.829587 4.646923 7.094344 3.846513 5.928549 38 H 5.213280 4.582869 6.354685 0.972400 2.490740 39 H 6.454329 4.491386 4.493805 2.326746 3.856737 40 H 6.945958 2.570733 2.607769 5.835693 5.079375 41 H 8.348587 5.191265 2.597027 4.752314 5.400470 42 H 5.815975 3.132162 5.825102 4.845564 2.128366 43 H 2.453221 6.811738 11.101074 6.152353 6.676712 44 H 8.044319 6.176496 6.755966 4.636999 3.129602 45 H 4.442052 8.712688 12.664827 7.040956 8.071752 46 H 4.895415 7.379542 10.105398 3.875926 5.879218 47 H 6.783434 10.855006 14.514982 8.490521 9.718228 48 H 7.107692 9.837668 12.361166 6.141150 8.011369 6 7 8 9 10 6 N 0.000000 7 N 5.127483 0.000000 8 N 6.974561 2.255207 0.000000 9 N 7.611388 10.683561 12.751576 0.000000 10 C 3.200735 2.981469 4.423496 10.326521 0.000000 11 C 2.490471 4.472252 5.863573 10.043050 1.558557 12 C 3.542941 2.429482 3.603141 10.337721 1.548944 13 C 4.650404 3.361987 4.201699 11.773967 1.536020 14 C 3.033262 5.406525 6.925692 10.123551 2.553373 15 C 1.296797 4.929686 6.484660 8.868315 2.546305 16 C 5.508254 4.199766 4.379289 12.879315 2.574753 17 C 5.473653 3.651650 4.517657 12.162312 2.547829 18 C 1.379047 6.023092 7.795206 6.865112 4.408474 19 C 6.841119 5.095165 4.850955 14.178251 3.864487 20 C 6.813199 4.640975 4.975578 13.519001 3.842108 21 C 6.042119 2.199896 1.322903 12.283941 3.533339 22 C 2.313750 6.499811 7.978124 7.767717 4.790058 23 C 7.379494 5.254582 5.111318 14.444920 4.328791 24 C 2.457353 6.731519 8.659732 5.389628 5.511417 25 C 6.437486 1.321988 1.355175 11.788035 4.084865 26 C 3.735587 7.966032 9.809799 4.831766 6.814758 27 C 2.838816 6.452234 8.555084 4.833233 5.539387 28 C 4.872913 8.810252 10.734100 3.509116 7.906553 29 C 4.221542 7.463583 9.596419 3.510561 6.832770 30 C 5.068343 8.587371 10.637884 2.595271 7.915555 31 C 6.469703 9.717016 11.783222 1.159827 9.236640 32 H 3.327570 4.962346 5.977450 10.938612 2.141268 33 H 2.953602 2.718883 4.199689 9.349336 2.163696 34 H 3.978869 3.304609 3.917324 10.979079 2.197511 35 H 2.804712 5.331897 7.108636 9.339641 2.827953 36 H 4.066928 5.511171 6.830771 11.085394 2.770618 37 H 3.275124 6.411629 7.883364 10.192984 3.500308 38 H 3.765279 1.996135 4.086632 9.639058 1.934736 39 H 5.243145 3.552145 4.839636 11.457832 2.711171 40 H 7.577115 5.915353 5.373685 15.021269 4.726318 41 H 7.552844 5.227836 5.581997 13.926094 4.710898 42 H 6.366224 3.227668 2.152015 12.879405 3.923531 43 H 3.356132 7.347492 8.724702 7.732910 5.806313 44 H 7.160524 2.101074 2.149842 11.987995 4.924125 45 H 4.091038 8.424224 10.120861 5.633838 7.123522 46 H 2.468032 5.638015 7.807783 5.651741 4.734990 47 H 5.836211 9.791359 11.655486 3.490589 8.895287 48 H 4.853906 7.547401 9.735149 3.492849 7.144958 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526255 2.528753 0.000000 14 C 1.532115 3.909993 3.078119 0.000000 15 C 1.507329 2.897076 3.869496 2.494697 0.000000 16 C 3.169944 3.087170 1.393688 3.847575 4.491767 17 C 3.562872 3.641465 1.394819 3.623507 4.909777 18 C 3.672238 4.402756 5.887653 4.292501 2.217508 19 C 4.449370 4.387753 2.448824 4.869629 5.830853 20 C 4.740709 4.801014 2.438337 4.686327 6.165447 21 C 4.828560 2.528758 3.455040 6.032552 5.410083 22 C 3.915560 4.544738 6.179268 4.770784 2.436449 23 C 5.074589 5.075561 2.792874 5.197115 6.527620 24 C 4.939419 5.511947 7.017425 5.350479 3.585203 25 C 5.612334 3.474294 4.081738 6.530768 6.170845 26 C 6.159590 6.691733 8.323198 6.587716 4.722711 27 C 5.221370 5.695993 7.002967 5.436127 4.123585 28 C 7.352499 7.803579 9.419770 7.672036 5.972102 29 C 6.582597 6.965190 8.270751 6.703747 5.508378 30 C 7.535454 7.923708 9.398097 7.723690 6.301570 31 C 8.916111 9.246766 10.699496 9.037543 7.718826 32 H 1.093566 2.823438 2.632582 2.150535 2.110572 33 H 2.842560 1.091703 3.462093 4.180636 2.622256 34 H 2.744913 1.089057 2.864835 4.224336 3.064513 35 H 2.166401 4.186602 3.544990 1.090471 2.752859 36 H 2.171144 4.246145 2.707718 1.092585 3.447078 37 H 2.163945 4.705921 4.019989 1.092507 2.726526 38 H 3.223696 2.422517 2.716320 3.776984 3.753577 39 H 3.747128 3.882949 2.129605 3.621599 4.933994 40 H 5.163913 5.067186 3.424239 5.653269 6.474371 41 H 5.620693 5.709970 3.422457 5.386072 7.020794 42 H 4.985393 2.864714 3.750267 6.271230 5.563173 43 H 4.950675 5.415559 7.178685 5.814343 3.496194 44 H 6.468058 4.457379 4.879953 7.254392 7.021516 45 H 6.339454 6.911428 8.605113 6.862630 4.847037 46 H 4.575697 5.048140 6.140482 4.718308 3.721256 47 H 8.288944 8.730162 10.411771 8.629162 6.866648 48 H 7.048924 7.364294 8.505917 7.056899 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627956 6.794393 0.000000 19 C 1.383786 2.782825 7.989655 0.000000 20 C 2.755757 1.390590 8.133058 2.424285 0.000000 21 C 3.503146 4.153010 6.830181 4.224694 4.786043 22 C 6.652376 7.277873 1.367467 8.007318 8.547403 23 C 2.365087 2.384347 8.633149 1.386047 1.385025 24 C 7.896784 7.766719 1.475716 9.250543 9.139628 25 C 4.675788 4.180462 7.306958 5.288295 4.842653 26 C 9.120799 9.131340 2.510309 10.486265 10.498650 27 C 8.067654 7.524253 2.483249 9.374585 8.902688 28 C 10.308913 10.119087 3.780646 11.667201 11.499402 29 C 9.385716 8.689193 3.762904 10.674510 10.056092 30 C 10.429274 9.923367 4.269877 11.754455 11.300948 31 C 11.776627 11.142490 5.705296 13.086838 12.509671 32 H 2.753431 3.844331 4.310442 3.981220 4.814161 33 H 4.137563 4.473232 3.609956 5.461304 5.725480 34 H 2.924505 4.163901 4.685040 4.205058 5.162239 35 H 4.573162 3.832851 4.106383 5.595535 4.991262 36 H 3.389153 2.998922 5.355542 4.175129 3.850456 37 H 4.567141 4.625722 4.322671 5.534458 5.580592 38 H 3.998046 2.878849 4.908486 5.047149 4.192687 39 H 3.350037 1.083006 6.583925 3.865787 2.146103 40 H 2.151686 3.865191 8.644948 1.082420 3.409506 41 H 3.838781 2.163385 8.899949 3.399324 1.083099 42 H 3.403217 4.637600 7.079710 4.051959 5.151343 43 H 7.569205 8.314962 2.211930 8.913799 9.571533 44 H 5.560425 4.719843 8.034804 6.055928 5.273237 45 H 9.259939 9.533221 2.740589 10.625844 10.873238 46 H 7.289218 6.552369 2.671270 8.554077 7.922534 47 H 11.249138 11.154616 4.655520 12.615042 12.532636 48 H 9.710381 8.759402 4.630188 10.945395 10.094095 21 22 23 24 25 21 C 0.000000 22 C 6.879702 0.000000 23 C 4.794243 8.841027 0.000000 24 C 7.831634 2.538568 9.780697 0.000000 25 C 2.090242 7.712155 5.337698 8.008244 0.000000 26 C 8.956288 3.033331 11.088176 1.400292 9.210006 27 C 7.899023 3.763337 9.717073 1.400087 7.713667 28 C 9.984806 4.413440 12.185810 2.421515 10.026630 29 C 9.044975 4.946592 10.946896 2.421522 8.666498 30 C 10.025931 5.209403 12.123464 2.794359 9.781295 31 C 11.256905 6.620916 13.394915 4.229802 10.860435 32 H 4.832053 4.222210 4.842545 5.693606 5.970147 33 H 3.240698 3.837303 6.111855 4.603628 3.883705 34 H 2.645462 4.506818 5.150942 5.941752 4.135717 35 H 6.340954 4.877893 5.741614 4.913158 6.511711 36 H 6.021102 5.792354 4.342355 6.410453 6.494745 37 H 6.910497 4.659018 5.957953 5.393362 7.551699 38 H 3.707472 5.653473 5.091709 5.580962 3.188963 39 H 4.605827 7.257933 3.369883 7.385672 4.197494 40 H 4.711245 8.512569 2.161110 9.970296 6.014913 41 H 5.593915 9.417501 2.143793 9.809658 5.321447 42 H 1.080347 6.925056 4.875329 8.200714 3.149627 43 H 7.618073 1.079845 9.810919 2.943215 8.516086 44 H 3.134324 8.550951 5.900634 8.600315 1.080344 45 H 9.173159 2.746522 11.342641 2.161853 9.651657 46 H 7.210014 4.023727 8.801596 2.145956 6.906141 47 H 10.885068 5.077515 13.181999 3.404453 10.988947 48 H 9.312310 5.884860 11.087656 3.404658 8.695590 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805048 6.145931 8.074121 7.524360 8.389762 33 H 5.744704 4.810644 6.817014 6.047939 6.947955 34 H 7.008009 6.345468 8.213987 7.654658 8.499779 35 H 6.208019 4.753278 7.158087 5.933584 7.041464 36 H 7.668596 6.415699 8.736044 7.653736 8.731101 37 H 6.494425 5.650632 7.607846 6.897266 7.785127 38 H 6.940057 5.166810 7.779456 6.241356 7.477310 39 H 8.778623 6.965425 9.658679 8.037766 9.330819 40 H 11.148096 10.201842 12.377746 11.528987 12.553600 41 H 11.191362 9.445580 12.119489 10.520476 11.815848 42 H 9.257169 8.434445 10.368202 9.638324 10.542262 43 H 2.931365 4.299551 4.260164 5.300613 5.284873 44 H 9.805551 8.155397 10.514765 8.988897 10.142607 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156872 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796447 0.000000 33 H 8.261700 3.316124 0.000000 34 H 9.863730 2.595881 1.778730 0.000000 35 H 8.290737 3.058536 4.274437 4.726637 0.000000 36 H 10.018372 2.494293 4.741461 4.533669 1.776111 37 H 9.104017 2.475912 4.896137 4.856741 1.774528 38 H 8.643433 4.034870 2.566638 3.477954 3.475483 39 H 10.481055 4.297690 4.508459 4.620034 3.511465 40 H 13.912655 4.513631 6.141311 4.679861 6.473347 41 H 12.961097 5.788893 6.573278 6.162803 5.545035 42 H 11.821675 4.754474 3.634865 2.541873 6.739242 43 H 6.625171 5.158062 4.668421 5.281195 5.936033 44 H 11.126340 6.907400 4.773585 5.187333 7.119396 45 H 4.584070 6.830944 6.002413 7.062398 6.641852 46 H 4.598855 5.583468 4.264723 5.810318 3.948708 47 H 2.674809 8.949365 7.732828 9.072797 8.159141 48 H 2.675666 8.055524 6.497984 8.157883 6.177777 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975365 4.812360 0.000000 39 H 3.135373 4.678239 2.401707 0.000000 40 H 4.986900 6.192094 6.023747 4.948128 0.000000 41 H 4.510887 6.278336 4.741080 2.495396 4.297308 42 H 6.247481 7.042238 4.523973 5.261180 4.306506 43 H 6.831431 5.626125 6.641805 8.315986 9.351572 44 H 7.182073 8.308156 3.713293 4.573586 6.813170 45 H 7.950695 6.658869 7.493758 9.290994 11.199993 46 H 5.620723 5.092390 4.207740 5.937762 9.433566 47 H 9.705390 8.495313 8.826119 10.719876 13.288422 48 H 7.922218 7.343398 6.295769 8.002672 11.857105 41 42 43 44 45 41 H 0.000000 42 H 6.049581 0.000000 43 H 10.460689 7.595430 0.000000 44 H 5.553241 4.165320 9.357824 0.000000 45 H 11.635340 9.351941 2.297321 10.328802 0.000000 46 H 8.421681 7.814505 4.764750 7.318209 4.294074 47 H 13.172890 11.221956 4.718018 11.487098 2.455936 48 H 10.455778 9.999431 6.316575 8.894732 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833370 0.0627956 0.0597290 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6030359790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5608970600 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 0.000003 0.000001 Rot= 1.000000 -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3179 638. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3611 233. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000542 -0.000003063 -0.000001774 2 9 0.000000286 -0.000001898 -0.000000283 3 9 0.000000007 0.000001344 0.000000151 4 8 -0.000000262 0.000001295 0.000000463 5 7 0.000000417 -0.000000942 0.000002889 6 7 0.000000177 -0.000000187 -0.000001393 7 7 0.000000273 0.000000788 0.000003013 8 7 0.000000429 -0.000000868 0.000004483 9 7 -0.000000112 0.000001431 -0.000000212 10 6 0.000000247 0.000000156 -0.000000148 11 6 0.000000134 -0.000000616 -0.000001620 12 6 0.000000138 -0.000001192 0.000001381 13 6 0.000000187 0.000000666 0.000000234 14 6 -0.000000229 0.000000997 -0.000002476 15 6 -0.000000075 -0.000000581 -0.000001306 16 6 -0.000000286 -0.000000530 -0.000000033 17 6 -0.000000443 0.000002013 0.000000104 18 6 0.000000195 -0.000001260 -0.000001264 19 6 0.000000092 -0.000000214 -0.000000138 20 6 -0.000000339 0.000002176 0.000000426 21 6 -0.000000362 -0.000000825 0.000003188 22 6 0.000000346 -0.000002536 -0.000001847 23 6 -0.000000275 0.000001317 0.000000109 24 6 0.000000064 -0.000000491 -0.000000983 25 6 -0.000000544 0.000000390 0.000004633 26 6 0.000000094 -0.000001414 -0.000001474 27 6 -0.000000095 0.000000892 -0.000000493 28 6 0.000000166 -0.000000830 -0.000001183 29 6 -0.000000317 0.000001398 -0.000000415 30 6 -0.000000117 0.000000485 -0.000000619 31 6 -0.000000287 0.000001409 -0.000000378 32 1 0.000000096 -0.000001119 -0.000001845 33 1 0.000000187 -0.000001101 0.000001249 34 1 0.000000303 -0.000002113 0.000000935 35 1 -0.000000277 0.000001808 -0.000002258 36 1 -0.000000282 0.000001408 -0.000002593 37 1 -0.000000131 0.000000588 -0.000003644 38 1 -0.000000212 0.000001422 0.000001591 39 1 -0.000000396 0.000002700 0.000000478 40 1 0.000000161 -0.000001059 -0.000000352 41 1 -0.000000427 0.000003286 0.000000590 42 1 0.000000499 -0.000002453 0.000002952 43 1 0.000000520 -0.000003685 -0.000001835 44 1 -0.000000095 0.000001186 0.000005331 45 1 0.000000337 -0.000002498 -0.000001975 46 1 -0.000000184 0.000001420 -0.000000291 47 1 0.000000200 -0.000001512 -0.000001526 48 1 -0.000000352 0.000002412 0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005331 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001418 RMS 0.000000250 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 185 188 197 203 213 218 219 DE= 2.32D-11 DEPred=-3.57D-11 R=-6.51D-01 Trust test=-6.51D-01 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00303 0.00384 0.00511 0.00575 0.00672 Eigenvalues --- 0.01007 0.01240 0.01438 0.01577 0.01825 Eigenvalues --- 0.01854 0.02005 0.02092 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02229 0.02251 0.02261 0.02279 Eigenvalues --- 0.02284 0.02307 0.02434 0.02495 0.02516 Eigenvalues --- 0.02801 0.03180 0.03929 0.04453 0.05038 Eigenvalues --- 0.05396 0.05430 0.05615 0.05661 0.05727 Eigenvalues --- 0.05914 0.06196 0.06504 0.06692 0.08521 Eigenvalues --- 0.08559 0.09002 0.09449 0.11591 0.12699 Eigenvalues --- 0.14490 0.15387 0.15489 0.15875 0.15999 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16033 Eigenvalues --- 0.16056 0.16112 0.16176 0.16369 0.17344 Eigenvalues --- 0.18712 0.20460 0.21994 0.22107 0.22770 Eigenvalues --- 0.23079 0.23289 0.24086 0.24108 0.24429 Eigenvalues --- 0.24761 0.24925 0.24988 0.25119 0.25562 Eigenvalues --- 0.25851 0.26098 0.27094 0.27928 0.27972 Eigenvalues --- 0.29062 0.29730 0.30599 0.32011 0.32598 Eigenvalues --- 0.33054 0.33118 0.34057 0.34516 0.34557 Eigenvalues --- 0.34636 0.34681 0.34879 0.35082 0.35451 Eigenvalues --- 0.35487 0.35503 0.35583 0.35646 0.35714 Eigenvalues --- 0.35728 0.35924 0.36011 0.36090 0.36409 Eigenvalues --- 0.37126 0.40146 0.42220 0.42534 0.42804 Eigenvalues --- 0.43615 0.43726 0.44638 0.45969 0.46431 Eigenvalues --- 0.46726 0.47271 0.47556 0.47882 0.47931 Eigenvalues --- 0.48648 0.49154 0.50144 0.50725 0.51573 Eigenvalues --- 0.52586 0.53607 0.55190 0.56443 0.61267 Eigenvalues --- 0.64452 0.66820 1.27948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-7.28733354D-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= 3.02705308D-03 Quartic linear search produced a step of -0.55581. Iteration 1 RMS(Cart)= 0.00002630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 -0.00000 0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 -0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 0.00000 -0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 -0.00000 0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 -0.00000 0.00000 0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 0.00000 -0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 -0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 -0.00000 0.00000 2.63583 R26 2.06069 0.00000 0.00000 -0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 -0.00000 0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 0.00000 -0.00000 2.04676 R38 2.04156 -0.00000 0.00000 -0.00000 0.00000 2.04156 R39 2.04061 -0.00000 0.00000 -0.00000 0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 0.00000 0.00000 -0.00000 0.00000 2.64578 R42 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 0.00000 0.00000 2.61830 R44 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 -0.00000 -0.00000 0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 -0.00000 0.00000 0.00000 2.04757 R47 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 -0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 -0.00000 0.00000 0.00000 2.71260 A1 1.56136 -0.00000 -0.00000 0.00000 0.00000 1.56136 A2 1.87569 -0.00000 -0.00000 0.00000 0.00000 1.87569 A3 2.09721 0.00000 0.00000 -0.00000 0.00000 2.09721 A4 1.91070 -0.00000 -0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 -0.00000 -0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 -0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 0.00000 -0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 0.00000 0.00000 -0.00000 0.00000 1.87538 A10 1.90163 -0.00000 -0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 -0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 -0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 -0.00000 0.00000 1.92177 A15 1.94445 -0.00000 -0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 0.00000 0.00000 0.00000 0.00000 1.95993 A17 1.85630 -0.00000 -0.00000 0.00000 -0.00000 1.85630 A18 1.92548 -0.00000 -0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 0.00000 -0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 -0.00000 0.00000 0.00000 1.87472 A21 1.93250 -0.00000 0.00000 -0.00000 0.00000 1.93250 A22 1.89715 0.00000 -0.00000 0.00000 -0.00000 1.89715 A23 1.87827 -0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 0.00000 -0.00000 0.00000 0.00000 1.89912 A25 1.94836 0.00000 0.00000 -0.00000 -0.00000 1.94836 A26 1.90769 -0.00000 -0.00000 0.00000 0.00000 1.90769 A27 2.14558 0.00000 0.00000 -0.00000 0.00000 2.14558 A28 2.10632 -0.00000 -0.00000 0.00000 -0.00000 2.10632 A29 2.03128 -0.00000 -0.00000 0.00000 -0.00000 2.03128 A30 1.92431 -0.00000 -0.00000 0.00000 0.00000 1.92431 A31 1.92868 0.00000 0.00000 -0.00000 0.00000 1.92868 A32 1.91882 0.00000 -0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 -0.00000 -0.00000 0.00000 -0.00000 1.90060 A34 1.89820 0.00000 -0.00000 0.00000 0.00000 1.89820 A35 1.89261 -0.00000 -0.00000 0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 -0.00000 0.00000 -0.00000 1.98573 A37 2.11377 0.00000 -0.00000 -0.00000 -0.00000 2.11377 A38 2.18366 -0.00000 -0.00000 0.00000 0.00000 2.18366 A39 2.08228 0.00000 -0.00000 0.00000 0.00000 2.08228 A40 2.04210 0.00000 0.00000 -0.00000 -0.00000 2.04210 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13251 -0.00000 0.00000 -0.00000 0.00000 2.13251 A43 2.05890 0.00000 0.00000 -0.00000 0.00000 2.05890 A44 2.09175 -0.00000 -0.00000 0.00000 -0.00000 2.09175 A45 2.00355 0.00000 0.00000 0.00000 0.00000 2.00355 A46 2.07296 -0.00000 0.00000 0.00000 0.00000 2.07296 A47 2.20659 -0.00000 -0.00000 -0.00000 -0.00000 2.20659 A48 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 A49 2.11199 -0.00000 0.00000 -0.00000 0.00000 2.11199 A50 2.12443 -0.00000 -0.00000 0.00000 -0.00000 2.12443 A51 2.06676 0.00000 0.00000 -0.00000 0.00000 2.06676 A52 2.12037 -0.00000 -0.00000 0.00000 -0.00000 2.12037 A53 2.09606 0.00000 0.00000 -0.00000 0.00000 2.09606 A54 1.92810 0.00000 0.00000 0.00000 0.00000 1.92810 A55 2.14125 -0.00000 -0.00000 0.00000 -0.00000 2.14125 A56 2.21382 0.00000 0.00000 -0.00000 0.00000 2.21382 A57 1.92114 0.00000 0.00000 -0.00000 -0.00000 1.92114 A58 2.11133 -0.00000 -0.00000 0.00000 0.00000 2.11133 A59 2.25062 -0.00000 0.00000 -0.00000 -0.00000 2.25062 A60 2.06846 -0.00000 -0.00000 -0.00000 -0.00000 2.06846 A61 2.08445 -0.00000 -0.00000 -0.00000 -0.00000 2.08445 A62 2.13027 0.00000 0.00000 0.00000 0.00000 2.13027 A63 2.12162 -0.00000 -0.00000 -0.00000 -0.00000 2.12162 A64 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A65 2.07764 0.00000 0.00000 0.00000 0.00000 2.07764 A66 2.00330 0.00000 0.00000 0.00000 0.00000 2.00330 A67 2.12356 -0.00000 -0.00000 -0.00000 -0.00000 2.12355 A68 2.15632 -0.00000 -0.00000 0.00000 0.00000 2.15632 A69 2.10725 -0.00000 -0.00000 -0.00000 -0.00000 2.10725 A70 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A71 2.07443 0.00000 -0.00000 0.00000 0.00000 2.07443 A72 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A73 2.07690 0.00000 0.00000 -0.00000 0.00000 2.07690 A74 2.09931 -0.00000 -0.00000 0.00000 -0.00000 2.09931 A75 2.08884 -0.00000 -0.00000 -0.00000 -0.00000 2.08884 A76 2.09973 -0.00000 -0.00000 0.00000 0.00000 2.09973 A77 2.09460 0.00000 0.00000 -0.00000 0.00000 2.09460 A78 2.08907 -0.00000 -0.00000 -0.00000 -0.00000 2.08907 A79 2.10003 0.00000 0.00000 0.00000 0.00000 2.10004 A80 2.09408 0.00000 0.00000 -0.00000 0.00000 2.09408 A81 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A82 2.09249 -0.00000 -0.00000 -0.00000 -0.00000 2.09249 A83 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 A85 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14069 -0.00000 -0.00001 0.00000 -0.00001 3.14068 D3 -0.00551 0.00000 -0.00000 -0.00000 -0.00000 -0.00551 D4 3.12241 0.00000 0.00000 -0.00000 0.00000 3.12241 D5 -2.83877 -0.00000 -0.00001 0.00001 0.00001 -2.83877 D6 -0.75325 0.00000 -0.00001 0.00001 0.00001 -0.75325 D7 1.36095 0.00000 -0.00000 0.00001 0.00001 1.36096 D8 3.03683 -0.00000 -0.00000 -0.00000 -0.00001 3.03683 D9 0.01047 -0.00000 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0.00000 0.00000 -3.13295 D28 -0.00840 -0.00000 -0.00000 -0.00000 -0.00000 -0.00840 D29 3.13876 0.00000 0.00000 -0.00000 -0.00000 3.13876 D30 -0.91472 0.00000 -0.00000 0.00000 -0.00000 -0.91472 D31 1.25522 -0.00000 -0.00000 0.00000 0.00000 1.25522 D32 -2.98205 0.00000 -0.00000 0.00000 0.00000 -2.98205 D33 -2.98531 -0.00000 -0.00000 0.00000 -0.00000 -2.98531 D34 -0.81537 -0.00000 -0.00000 -0.00000 -0.00000 -0.81537 D35 1.23055 0.00000 -0.00000 0.00000 -0.00000 1.23054 D36 1.18118 -0.00000 -0.00000 0.00000 -0.00000 1.18117 D37 -2.93207 -0.00000 -0.00000 0.00000 -0.00000 -2.93207 D38 -0.88616 -0.00000 -0.00000 0.00000 -0.00000 -0.88616 D39 1.23296 0.00000 0.00000 -0.00001 -0.00000 1.23295 D40 -0.85108 0.00000 0.00000 -0.00001 -0.00000 -0.85108 D41 -2.95796 -0.00000 0.00000 -0.00001 -0.00000 -2.95796 D42 -2.99576 0.00000 0.00000 -0.00001 -0.00000 -2.99576 D43 1.20340 0.00000 0.00001 -0.00001 -0.00000 1.20340 D44 -0.90348 0.00000 0.00001 -0.00001 -0.00000 -0.90348 D45 -0.88603 -0.00000 0.00000 -0.00001 -0.00000 -0.88603 D46 -2.97006 -0.00000 0.00000 -0.00001 -0.00000 -2.97006 D47 1.20625 -0.00000 0.00000 -0.00001 -0.00000 1.20624 D48 -3.06602 -0.00000 0.00000 -0.00001 -0.00001 -3.06602 D49 0.07038 0.00000 0.00001 -0.00002 -0.00000 0.07037 D50 1.15479 0.00000 0.00000 -0.00001 -0.00000 1.15479 D51 -1.99200 0.00000 0.00001 -0.00001 -0.00000 -1.99200 D52 -0.96380 -0.00000 0.00000 -0.00001 -0.00000 -0.96380 D53 2.17259 0.00000 0.00001 -0.00001 -0.00000 2.17259 D54 1.11837 0.00000 -0.00000 0.00001 0.00001 1.11838 D55 -0.98361 0.00000 -0.00000 0.00001 0.00001 -0.98361 D56 -3.07212 0.00000 -0.00000 0.00001 0.00001 -3.07212 D57 -1.07084 -0.00000 -0.00000 0.00001 0.00000 -1.07084 D58 3.11036 -0.00000 -0.00000 0.00001 0.00000 3.11036 D59 1.02185 -0.00000 -0.00000 0.00001 0.00000 1.02185 D60 -3.12354 -0.00000 -0.00000 0.00001 0.00000 -3.12353 D61 1.05766 -0.00000 -0.00000 0.00001 0.00000 1.05767 D62 -1.03085 -0.00000 -0.00000 0.00001 0.00000 -1.03084 D63 1.93034 0.00000 0.00000 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0.00000 0.00000 0.00061 D82 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D83 3.13442 -0.00000 -0.00000 -0.00000 -0.00000 3.13442 D84 -0.00711 -0.00000 -0.00000 -0.00000 -0.00000 -0.00711 D85 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D86 -3.12310 -0.00000 -0.00000 0.00000 -0.00000 -3.12310 D87 3.13050 0.00000 0.00001 0.00000 0.00001 3.13050 D88 0.00398 0.00000 0.00000 0.00000 0.00000 0.00399 D89 -2.92815 0.00000 0.00000 0.00002 0.00002 -2.92813 D90 0.21515 0.00000 -0.00000 0.00002 0.00002 0.21516 D91 0.22846 0.00000 -0.00000 0.00002 0.00001 0.22848 D92 -2.91142 -0.00000 -0.00001 0.00002 0.00001 -2.91141 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 D95 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D96 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D97 3.13973 0.00000 0.00000 -0.00000 0.00000 3.13973 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13912 -0.00000 -0.00000 0.00000 -0.00000 3.13912 D101 -3.13026 -0.00000 -0.00000 -0.00000 -0.00001 -3.13027 D102 0.02490 -0.00000 -0.00000 0.00000 -0.00000 0.02490 D103 0.00963 -0.00000 -0.00000 -0.00000 -0.00000 0.00963 D104 -3.11839 0.00000 0.00000 0.00000 0.00000 -3.11839 D105 3.13231 0.00000 0.00001 0.00000 0.00001 3.13232 D106 -0.00718 0.00000 0.00000 -0.00000 0.00000 -0.00718 D107 -0.00762 0.00000 0.00000 -0.00000 0.00000 -0.00762 D108 3.13607 -0.00000 -0.00000 -0.00000 -0.00000 3.13607 D109 -0.00514 0.00000 -0.00000 0.00000 -0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D111 3.12309 -0.00000 -0.00000 -0.00000 -0.00000 3.12309 D112 -0.01174 -0.00000 -0.00000 -0.00000 -0.00000 -0.01174 D113 0.00116 0.00000 -0.00000 0.00000 -0.00000 0.00116 D114 -3.13859 -0.00000 -0.00000 0.00000 -0.00000 -3.13859 D115 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D116 0.00087 0.00000 0.00000 0.00000 0.00000 0.00088 D117 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 0.00000 0.00000 -0.00000 0.00000 -0.00525 D121 0.00344 -0.00000 -0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 -0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.703438D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758883 -1.708888 2.595365 2 9 0 -3.549888 -0.981883 1.771368 3 9 0 -6.992987 -0.952882 -1.393246 4 8 0 -0.814899 0.231182 -1.270376 5 7 0 -2.111715 2.017693 0.699418 6 7 0 1.553704 -1.055952 0.250852 7 7 0 -1.843973 2.724640 -0.423038 8 7 0 -3.651449 3.571104 0.626958 9 7 0 8.626123 1.001750 -1.667472 10 6 0 -1.512632 -0.224623 -0.138030 11 6 0 -0.879757 -1.584684 0.284825 12 6 0 -1.359973 0.815566 0.999481 13 6 0 -2.998401 -0.432625 -0.467545 14 6 0 -0.817425 -2.562701 -0.892873 15 6 0 0.487347 -1.413747 0.896257 16 6 0 -3.943219 -0.796323 0.490271 17 6 0 -3.470664 -0.255243 -1.767939 18 6 0 2.655982 -0.987369 1.076717 19 6 0 -5.286857 -0.977084 0.213097 20 6 0 -4.810301 -0.426543 -2.099252 21 6 0 -3.195480 2.528526 1.301640 22 6 0 2.413456 -1.305276 2.384418 23 6 0 -5.696588 -0.784497 -1.096925 24 6 0 3.950454 -0.574593 0.500787 25 6 0 -2.794194 3.643728 -0.420104 26 6 0 5.148903 -0.723979 1.209463 27 6 0 3.985160 -0.018166 -0.783514 28 6 0 6.353258 -0.318267 0.657507 29 6 0 5.184378 0.389022 -1.346548 30 6 0 6.374167 0.241670 -0.625165 31 6 0 7.619615 0.661837 -1.202070 32 1 0 -1.533294 -2.001982 1.055953 33 1 0 -0.304787 1.077910 1.097326 34 1 0 -1.724110 0.427695 1.949748 35 1 0 -0.155893 -2.177041 -1.669255 36 1 0 -1.812402 -2.713211 -1.318443 37 1 0 -0.436380 -3.529185 -0.554812 38 1 0 -1.006728 1.179319 -1.369375 39 1 0 -2.756431 0.018055 -2.534803 40 1 0 -5.984383 -1.255958 0.992403 41 1 0 -5.164722 -0.286447 -3.113088 42 1 0 -3.603701 2.118391 2.213942 43 1 0 3.097931 -1.312035 3.219590 44 1 0 -2.863422 4.390509 -1.197709 45 1 0 5.150329 -1.171965 2.196974 46 1 0 3.058045 0.092337 -1.333317 47 1 0 7.277072 -0.438581 1.211713 48 1 0 5.203445 0.821613 -2.340396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446686 0.000000 3 F 8.750546 4.676596 0.000000 4 O 4.602675 4.266602 6.291730 0.000000 5 N 5.071721 3.494978 6.085258 2.958621 0.000000 6 N 2.560235 5.325796 8.703999 3.095340 4.804561 7 N 5.961693 4.632912 6.401391 2.827421 1.353280 8 N 7.155694 4.695708 5.976081 4.775035 2.188404 9 N 9.349481 12.806860 15.743328 9.480736 11.042440 10 C 3.851528 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114928 6.370767 2.391699 3.829716 12 C 3.661866 2.936385 6.370510 2.406421 1.449229 13 C 5.012729 2.370349 4.133316 2.419268 2.855183 14 C 3.921932 4.130801 6.401519 2.819272 5.019022 15 C 1.745798 4.153504 7.836428 3.015947 4.309136 16 C 5.232013 1.352905 3.587928 3.733902 3.364050 17 C 6.248245 3.613997 3.610243 2.745408 3.619507 18 C 2.534929 6.244629 9.960146 4.363568 5.648335 19 C 6.539244 2.333515 2.343459 4.864052 4.391665 20 C 7.395922 4.108375 2.353634 4.133144 4.592299 21 C 5.938551 3.559385 5.814093 4.190491 1.340958 22 C 1.716104 6.003489 10.142785 5.112778 5.861615 23 C 7.494039 3.588090 1.340451 4.989246 4.891874 24 C 3.982462 7.618096 11.112576 5.147318 6.596157 25 C 7.097035 5.173964 6.301245 4.035597 2.088803 26 C 4.707764 8.720734 12.419821 6.529078 7.777756 27 C 4.968322 8.014557 11.034726 4.831126 6.596643 28 C 6.081624 9.987661 13.517787 7.443192 8.781471 29 C 6.286883 9.374869 12.251167 6.001836 7.750582 30 C 6.760762 10.282379 13.442385 7.217970 8.770347 31 C 8.192099 11.674799 14.702788 8.445778 10.007637 32 H 2.776647 2.370458 6.075148 3.303774 4.076699 33 H 3.337927 3.902276 7.420180 2.565769 2.075214 34 H 3.338721 2.313481 6.390827 3.351787 2.059529 35 H 4.386680 4.978503 6.951302 2.528425 5.199196 36 H 4.789370 3.945032 5.472002 3.109143 5.151970 37 H 3.829589 4.646912 7.094322 3.846514 5.928549 38 H 5.213280 4.582873 6.354695 0.972400 2.490737 39 H 6.454331 4.491387 4.493804 2.326745 3.856734 40 H 6.945954 2.570733 2.607769 5.835693 5.079388 41 H 8.348585 5.191265 2.597027 4.752313 5.400473 42 H 5.815985 3.132167 5.825100 4.845559 2.128366 43 H 2.453221 6.811743 11.101075 6.152362 6.676734 44 H 8.044324 6.176508 6.755987 4.636995 3.129602 45 H 4.442049 8.712695 12.664825 7.040972 8.071796 46 H 4.895416 7.379553 10.105410 3.875944 5.879238 47 H 6.783432 10.855019 14.514988 8.490544 9.718284 48 H 7.107693 9.837684 12.361184 6.141174 8.011407 6 7 8 9 10 6 N 0.000000 7 N 5.127497 0.000000 8 N 6.974577 2.255207 0.000000 9 N 7.611387 10.683627 12.751657 0.000000 10 C 3.200743 2.981471 4.423492 10.326545 0.000000 11 C 2.490471 4.472254 5.863571 10.043051 1.558557 12 C 3.542956 2.429482 3.603141 10.337766 1.548945 13 C 4.650408 3.361994 4.201696 11.773989 1.536020 14 C 3.033258 5.406526 6.925686 10.123533 2.553372 15 C 1.296797 4.929690 6.484666 8.868315 2.546307 16 C 5.508257 4.199779 4.379295 12.879335 2.574754 17 C 5.473657 3.651655 4.517648 12.162334 2.547829 18 C 1.379047 6.023112 7.795232 6.865111 4.408484 19 C 6.841120 5.095182 4.850964 14.178269 3.864487 20 C 6.813201 4.640986 4.975575 13.519022 3.842108 21 C 6.042135 2.199896 1.322903 12.284012 3.533335 22 C 2.313750 6.499826 7.978146 7.767716 4.790064 23 C 7.379494 5.254599 5.111323 14.444939 4.328791 24 C 2.457353 6.731551 8.659771 5.389628 5.511431 25 C 6.437500 1.321988 1.355175 11.788113 4.084864 26 C 3.735585 7.966075 9.809853 4.831766 6.814773 27 C 2.838819 6.452265 8.555120 4.833234 5.539403 28 C 4.872911 8.810304 10.734165 3.509116 7.906571 29 C 4.221543 7.463625 9.596468 3.510561 6.832789 30 C 5.068342 8.587423 10.637947 2.595271 7.915575 31 C 6.469703 9.717075 11.783295 1.159827 9.236662 32 H 3.327570 4.962348 5.977449 10.938611 2.141268 33 H 2.953621 2.718882 4.199691 9.349388 2.163697 34 H 3.978884 3.304609 3.917324 10.979123 2.197512 35 H 2.804705 5.331899 7.108633 9.339621 2.827954 36 H 4.066923 5.511168 6.830760 11.085376 2.770615 37 H 3.275119 6.411631 7.883358 10.192955 3.500307 38 H 3.765287 1.996134 4.086628 9.639098 1.934736 39 H 5.243151 3.552145 4.839622 11.457855 2.711171 40 H 7.577114 5.915372 5.373700 15.021287 4.726319 41 H 7.552846 5.227847 5.581992 13.926114 4.710898 42 H 6.366239 3.227668 2.152016 12.879474 3.923526 43 H 3.356132 7.347510 8.724730 7.732909 5.806321 44 H 7.160536 2.101074 2.149842 11.988078 4.924124 45 H 4.091034 8.424266 10.120916 5.633838 7.123535 46 H 2.468036 5.638033 7.807804 5.651741 4.735004 47 H 5.836209 9.791417 11.655559 3.490587 8.895306 48 H 4.853908 7.547442 9.735195 3.492850 7.144978 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528753 0.000000 14 C 1.532115 3.909993 3.078114 0.000000 15 C 1.507329 2.897082 3.869496 2.494696 0.000000 16 C 3.169940 3.087173 1.393689 3.847566 4.491765 17 C 3.562871 3.641464 1.394819 3.623503 4.909778 18 C 3.672237 4.402776 5.887660 4.292494 2.217508 19 C 4.449365 4.387757 2.448824 4.869617 5.830850 20 C 4.740706 4.801016 2.438337 4.686318 6.165446 21 C 4.828559 2.528758 3.455036 6.032547 5.410090 22 C 3.915560 4.544754 6.179273 4.770780 2.436449 23 C 5.074583 5.075564 2.792874 5.197103 6.527617 24 C 4.939419 5.511975 7.017436 5.350470 3.585203 25 C 5.612333 3.474294 4.081740 6.530765 6.170849 26 C 6.159587 6.691767 8.323209 6.587699 4.722709 27 C 5.221374 5.696019 7.002981 5.436124 4.123587 28 C 7.352497 7.803618 9.419785 7.672018 5.972101 29 C 6.582600 6.965222 8.270769 6.703739 5.508379 30 C 7.535454 7.923746 9.398114 7.723675 6.301570 31 C 8.916111 9.246808 10.699516 9.037527 7.718825 32 H 1.093566 2.823439 2.632578 2.150534 2.110572 33 H 2.842561 1.091703 3.462094 4.180638 2.622262 34 H 2.744916 1.089058 2.864834 4.224338 3.064522 35 H 2.166401 4.186604 3.544989 1.090471 2.752857 36 H 2.171144 4.246143 2.707710 1.092585 3.447078 37 H 2.163945 4.705923 4.019982 1.092507 2.726526 38 H 3.223695 2.422515 2.716325 3.776983 3.753577 39 H 3.747129 3.882948 2.129605 3.621599 4.933997 40 H 5.163907 5.067191 3.424239 5.653255 6.474367 41 H 5.620690 5.709972 3.422457 5.386063 7.020793 42 H 4.985391 2.864713 3.750259 6.271224 5.563180 43 H 4.950675 5.415577 7.178690 5.814338 3.496194 44 H 6.468057 4.457379 4.879956 7.254389 7.021520 45 H 6.339448 6.911462 8.605120 6.862608 4.847033 46 H 4.575704 5.048158 6.140496 4.718314 3.721260 47 H 8.288940 8.730204 10.411786 8.629139 6.866646 48 H 7.048929 7.364324 8.505937 7.056896 6.141200 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627961 6.794399 0.000000 19 C 1.383786 2.782825 7.989658 0.000000 20 C 2.755757 1.390590 8.133062 2.424285 0.000000 21 C 3.503149 4.153001 6.830206 4.224700 4.786038 22 C 6.652379 7.277877 1.367467 8.007319 8.547405 23 C 2.365087 2.384347 8.633152 1.386047 1.385025 24 C 7.896793 7.766729 1.475716 9.250550 9.139636 25 C 4.675799 4.180460 7.306980 5.288310 4.842658 26 C 9.120808 9.131350 2.510309 10.486271 10.498657 27 C 8.067667 7.524268 2.483249 9.374596 8.902701 28 C 10.308925 10.119101 3.780646 11.667211 11.499413 29 C 9.385732 8.689211 3.762904 10.674525 10.056108 30 C 10.429289 9.923384 4.269876 11.754468 11.300964 31 C 11.776645 11.142510 5.705296 13.086855 12.509689 32 H 2.753425 3.844329 4.310441 3.981212 4.814157 33 H 4.137566 4.473233 3.609980 5.461308 5.725483 34 H 2.924506 4.163899 4.685060 4.205060 5.162238 35 H 4.573158 3.832852 4.106375 5.595528 4.991258 36 H 3.389142 2.998913 5.355537 4.175114 3.850443 37 H 4.567127 4.625716 4.322663 5.534440 5.580579 38 H 3.998052 2.878854 4.908498 5.047157 4.192694 39 H 3.350037 1.083006 6.583932 3.865787 2.146103 40 H 2.151686 3.865191 8.644950 1.082420 3.409506 41 H 3.838781 2.163385 8.899953 3.399324 1.083099 42 H 3.403215 4.637587 7.079736 4.051958 5.151332 43 H 7.569209 8.314968 2.211930 8.913802 9.571537 44 H 5.560437 4.719843 8.034825 6.055944 5.273245 45 H 9.259944 9.533228 2.740588 10.625846 10.873241 46 H 7.289231 6.552385 2.671270 8.554089 7.922548 47 H 11.249150 11.154629 4.655520 12.615051 12.532646 48 H 9.710399 8.759423 4.630188 10.945413 10.094115 21 22 23 24 25 21 C 0.000000 22 C 6.879724 0.000000 23 C 4.794245 8.841028 0.000000 24 C 7.831671 2.538568 9.780704 0.000000 25 C 2.090241 7.712173 5.337711 8.008280 0.000000 26 C 8.956339 3.033330 11.088181 1.400292 9.210056 27 C 7.899057 3.763336 9.717085 1.400087 7.713701 28 C 9.984865 4.413439 12.185820 2.421514 10.026691 29 C 9.045020 4.946591 10.946912 2.421522 8.666546 30 C 10.025988 5.209402 12.123478 2.794359 9.781355 31 C 11.256970 6.620915 13.394932 4.229802 10.860505 32 H 4.832052 4.222210 4.842538 5.693605 5.970147 33 H 3.240700 3.837320 6.111859 4.603661 3.883705 34 H 2.645462 4.506836 5.150943 5.941779 4.135717 35 H 6.340952 4.877887 5.741607 4.913146 6.511710 36 H 6.021092 5.792351 4.342339 6.410444 6.494736 37 H 6.910493 4.659013 5.957935 5.393349 7.551696 38 H 3.707468 5.653480 5.091718 5.580982 3.188960 39 H 4.605815 7.257938 3.369883 7.385685 4.197485 40 H 4.711256 8.512569 2.161110 9.970302 6.014932 41 H 5.593909 9.417503 2.143793 9.809666 5.321451 42 H 1.080347 6.925080 4.875324 8.200751 3.149627 43 H 7.618101 1.079845 9.810921 2.943214 8.516108 44 H 3.134324 8.550968 5.900650 8.600351 1.080344 45 H 9.173210 2.746522 11.342642 2.161853 9.651707 46 H 7.210034 4.023726 8.801609 2.145956 6.906160 47 H 10.885134 5.077515 13.182008 3.404453 10.989016 48 H 9.312353 5.884859 11.087675 3.404658 8.695636 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805043 6.145934 8.074117 7.524362 8.389761 33 H 5.744746 4.810674 6.817060 6.047976 6.948000 34 H 7.008043 6.345492 8.214025 7.654689 8.499816 35 H 6.207999 4.753272 7.158065 5.933574 7.041446 36 H 7.668580 6.415695 8.736025 7.653729 8.731087 37 H 6.494400 5.650626 7.607818 6.897253 7.785104 38 H 6.940082 5.166832 7.779487 6.241384 7.477342 39 H 8.778635 6.965441 9.658695 8.037786 9.330838 40 H 11.148101 10.201853 12.377754 11.529001 12.553612 41 H 11.191368 9.445593 12.119499 10.520493 11.815863 42 H 9.257219 8.434478 10.368260 9.638367 10.542317 43 H 2.931366 4.299548 4.260164 5.300610 5.284871 44 H 9.805601 8.155431 10.514827 8.988945 10.142669 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261748 3.316124 0.000000 34 H 9.863770 2.595883 1.778730 0.000000 35 H 8.290718 3.058535 4.274440 4.726640 0.000000 36 H 10.018355 2.494294 4.741459 4.533669 1.776111 37 H 9.103991 2.475911 4.896141 4.856744 1.774528 38 H 8.643470 4.034869 2.566636 3.477953 3.475485 39 H 10.481076 4.297690 4.508460 4.620031 3.511469 40 H 13.912671 4.513622 6.141316 4.679864 6.473339 41 H 12.961115 5.788889 6.573281 6.162801 5.545031 42 H 11.821738 4.754471 3.634868 2.541873 6.739238 43 H 6.625170 5.158062 4.668440 5.281215 5.936026 44 H 11.126414 6.907400 4.773585 5.187332 7.119395 45 H 4.584070 6.830936 6.002454 7.062432 6.641829 46 H 4.598855 5.583474 4.264742 5.810335 3.948712 47 H 2.674809 8.949359 7.732879 9.072838 8.159116 48 H 2.675666 8.055528 6.498018 8.157912 6.177771 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975361 4.812361 0.000000 39 H 3.135368 4.678238 2.401711 0.000000 40 H 4.986884 6.192073 6.023754 4.948128 0.000000 41 H 4.510874 6.278323 4.741088 2.495396 4.297308 42 H 6.247469 7.042232 4.523968 5.261165 4.306511 43 H 6.831428 5.626119 6.641813 8.315992 9.351574 44 H 7.182065 8.308152 3.713290 4.573579 6.813191 45 H 7.950675 6.658839 7.493780 9.291002 11.199994 46 H 5.620728 5.092396 4.207756 5.937779 9.433577 47 H 9.705368 8.495280 8.826152 10.719891 13.288430 48 H 7.922214 7.343390 6.295799 8.002695 11.857122 41 42 43 44 45 41 H 0.000000 42 H 6.049569 0.000000 43 H 10.460692 7.595460 0.000000 44 H 5.553248 4.165320 9.357845 0.000000 45 H 11.635342 9.351993 2.297325 10.328853 0.000000 46 H 8.421696 7.814525 4.764747 7.318228 4.294074 47 H 13.172899 11.222022 4.718020 11.487169 2.455937 48 H 10.455799 9.999472 6.316572 8.894780 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479676 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833375 0.0627954 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6013479767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5592090850 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 -0.000001 -0.000000 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1295 818. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1295 818. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000421 -0.000002907 -0.000001915 2 9 0.000000293 -0.000001956 -0.000000339 3 9 -0.000000221 0.000001522 0.000000164 4 8 -0.000000083 0.000001451 0.000000662 5 7 0.000000275 -0.000000652 0.000002406 6 7 -0.000000155 -0.000000436 -0.000001304 7 7 -0.000000270 0.000000401 0.000003427 8 7 0.000000087 -0.000000567 0.000004597 9 7 -0.000000261 0.000001699 -0.000000150 10 6 -0.000000043 -0.000000028 0.000000038 11 6 0.000000096 -0.000000460 -0.000001497 12 6 0.000000072 -0.000001243 0.000001279 13 6 -0.000000122 0.000000824 0.000000050 14 6 -0.000000210 0.000000945 -0.000002527 15 6 0.000000105 -0.000000682 -0.000001469 16 6 0.000000124 -0.000000347 -0.000000270 17 6 -0.000000164 0.000001707 0.000000448 18 6 0.000000183 -0.000001156 -0.000001420 19 6 0.000000021 -0.000000251 -0.000000069 20 6 -0.000000287 0.000002307 0.000000374 21 6 0.000000209 -0.000001477 0.000003406 22 6 0.000000335 -0.000002669 -0.000001625 23 6 -0.000000238 0.000001259 0.000000099 24 6 0.000000080 -0.000000535 -0.000001118 25 6 0.000000207 0.000000360 0.000004303 26 6 0.000000282 -0.000001406 -0.000001460 27 6 -0.000000101 0.000000774 -0.000000602 28 6 0.000000125 -0.000000706 -0.000001358 29 6 -0.000000125 0.000001353 -0.000000282 30 6 -0.000000075 0.000000579 -0.000000564 31 6 -0.000000271 0.000001126 -0.000000358 32 1 0.000000190 -0.000001115 -0.000001826 33 1 0.000000143 -0.000001145 0.000001267 34 1 0.000000374 -0.000002154 0.000000852 35 1 -0.000000307 0.000001765 -0.000002236 36 1 -0.000000212 0.000001390 -0.000002552 37 1 -0.000000101 0.000000578 -0.000003655 38 1 -0.000000233 0.000001455 0.000001463 39 1 -0.000000446 0.000002706 0.000000539 40 1 0.000000120 -0.000001017 -0.000000308 41 1 -0.000000481 0.000003371 0.000000585 42 1 0.000000402 -0.000002369 0.000002985 43 1 0.000000528 -0.000003560 -0.000001771 44 1 -0.000000164 0.000001332 0.000005290 45 1 0.000000326 -0.000002447 -0.000001936 46 1 -0.000000208 0.000001352 -0.000000304 47 1 0.000000152 -0.000001391 -0.000001489 48 1 -0.000000366 0.000002420 0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005290 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000058 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -6.82D-12 DEPred=-4.70D-11 R= 1.45D-01 Trust test= 1.45D-01 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00303 0.00384 0.00511 0.00575 0.00672 Eigenvalues --- 0.01007 0.01240 0.01438 0.01577 0.01825 Eigenvalues --- 0.01854 0.02005 0.02092 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02229 0.02251 0.02261 0.02279 Eigenvalues --- 0.02284 0.02307 0.02434 0.02495 0.02516 Eigenvalues --- 0.02801 0.03180 0.03929 0.04453 0.05038 Eigenvalues --- 0.05396 0.05430 0.05615 0.05661 0.05727 Eigenvalues --- 0.05914 0.06196 0.06504 0.06692 0.08521 Eigenvalues --- 0.08559 0.09002 0.09449 0.11591 0.12699 Eigenvalues --- 0.14490 0.15387 0.15489 0.15875 0.15999 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16033 Eigenvalues --- 0.16056 0.16112 0.16176 0.16369 0.17344 Eigenvalues --- 0.18712 0.20460 0.21994 0.22107 0.22770 Eigenvalues --- 0.23079 0.23289 0.24086 0.24108 0.24429 Eigenvalues --- 0.24761 0.24925 0.24988 0.25119 0.25562 Eigenvalues --- 0.25851 0.26098 0.27094 0.27928 0.27972 Eigenvalues --- 0.29062 0.29730 0.30599 0.32011 0.32598 Eigenvalues --- 0.33054 0.33118 0.34057 0.34516 0.34557 Eigenvalues --- 0.34636 0.34681 0.34879 0.35082 0.35451 Eigenvalues --- 0.35487 0.35503 0.35583 0.35646 0.35714 Eigenvalues --- 0.35728 0.35924 0.36011 0.36090 0.36409 Eigenvalues --- 0.37126 0.40146 0.42220 0.42534 0.42804 Eigenvalues --- 0.43615 0.43726 0.44638 0.45969 0.46431 Eigenvalues --- 0.46726 0.47271 0.47556 0.47882 0.47931 Eigenvalues --- 0.48648 0.49154 0.50144 0.50725 0.51573 Eigenvalues --- 0.52586 0.53607 0.55190 0.56443 0.61267 Eigenvalues --- 0.64452 0.66820 1.27948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-6.58602512D-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= 3.02705311D-03 Quartic linear search produced a step of -0.55599. Iteration 1 RMS(Cart)= 0.00004186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 -0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 -0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 -0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 0.00000 0.00000 2.04658 R32 2.58414 0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61925 0.00000 -0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 0.00000 0.00000 -0.00000 0.00000 2.04548 R36 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 -0.00000 0.00000 -0.00000 2.04156 R39 2.04061 0.00000 -0.00000 0.00000 0.00000 2.04061 R40 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 0.00000 -0.00000 0.00000 0.00000 2.64578 R42 2.04155 0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 0.00000 -0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 0.00000 -0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 -0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 -0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 0.00000 -0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 0.00000 -0.00000 0.00000 0.00000 2.09721 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 -0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 -0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 -0.00000 -0.00000 0.00000 0.00000 1.87538 A10 1.90163 -0.00000 -0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 -0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 -0.00000 -0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 -0.00000 0.00000 0.00000 1.92178 A15 1.94445 0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95993 -0.00000 -0.00000 0.00000 0.00000 1.95993 A17 1.85630 0.00000 0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 -0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87472 0.00000 -0.00000 -0.00000 -0.00000 1.87471 A21 1.93250 0.00000 -0.00000 -0.00000 -0.00000 1.93250 A22 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A23 1.87827 -0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 -0.00000 -0.00000 -0.00000 -0.00000 1.89912 A25 1.94836 0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 0.00000 -0.00000 0.00000 0.00000 1.90769 A27 2.14558 0.00000 -0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 -0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 0.00000 -0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 0.00000 -0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 -0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 -0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18366 -0.00000 -0.00000 -0.00000 -0.00000 2.18366 A39 2.08228 -0.00000 -0.00000 -0.00000 -0.00000 2.08228 A40 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13251 0.00000 -0.00000 0.00000 0.00000 2.13251 A43 2.05890 0.00000 -0.00000 0.00000 0.00000 2.05890 A44 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A45 2.00355 -0.00000 -0.00000 -0.00000 -0.00000 2.00355 A46 2.07296 0.00000 -0.00000 -0.00000 -0.00000 2.07296 A47 2.20659 -0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 A49 2.11199 0.00000 -0.00000 0.00000 -0.00000 2.11199 A50 2.12443 -0.00000 0.00000 0.00000 0.00000 2.12443 A51 2.06676 0.00000 -0.00000 0.00000 0.00000 2.06676 A52 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A53 2.09606 0.00000 -0.00000 0.00000 0.00000 2.09606 A54 1.92810 -0.00000 -0.00000 -0.00000 -0.00000 1.92810 A55 2.14125 0.00000 0.00000 -0.00000 -0.00000 2.14125 A56 2.21382 0.00000 -0.00000 0.00000 0.00000 2.21383 A57 1.92114 -0.00000 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-3.14010 0.00000 -0.00000 0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 0.00000 -0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 0.00000 -0.00000 0.00000 -3.14111 D123 -3.13998 0.00000 -0.00000 0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.779808D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758887 -1.708940 2.595352 2 9 0 -3.549903 -0.981815 1.771368 3 9 0 -6.992976 -0.952876 -1.393274 4 8 0 -0.814889 0.231186 -1.270376 5 7 0 -2.111713 2.017690 0.699430 6 7 0 1.553699 -1.055950 0.250851 7 7 0 -1.844011 2.724627 -0.423042 8 7 0 -3.651428 3.571121 0.627029 9 7 0 8.626109 1.001781 -1.667467 10 6 0 -1.512627 -0.224619 -0.138034 11 6 0 -0.879762 -1.584684 0.284820 12 6 0 -1.359960 0.815566 0.999480 13 6 0 -2.998396 -0.432613 -0.467554 14 6 0 -0.817438 -2.562703 -0.892877 15 6 0 0.487344 -1.413759 0.896251 16 6 0 -3.943223 -0.796280 0.490264 17 6 0 -3.470646 -0.255270 -1.767958 18 6 0 2.655980 -0.987387 1.076713 19 6 0 -5.286860 -0.977042 0.213084 20 6 0 -4.810282 -0.426572 -2.099277 21 6 0 -3.195442 2.528543 1.301699 22 6 0 2.413459 -1.305328 2.384407 23 6 0 -5.696580 -0.784490 -1.096947 24 6 0 3.950449 -0.574600 0.500785 25 6 0 -2.794219 3.643728 -0.420071 26 6 0 5.148893 -0.723930 1.209482 27 6 0 3.985160 -0.018218 -0.783535 28 6 0 6.353246 -0.318210 0.657528 29 6 0 5.184374 0.388979 -1.346568 30 6 0 6.374158 0.241682 -0.625165 31 6 0 7.619603 0.661859 -1.202068 32 1 0 -1.533303 -2.001976 1.055949 33 1 0 -0.304774 1.077914 1.097310 34 1 0 -1.724081 0.427690 1.949751 35 1 0 -0.155925 -2.177036 -1.669271 36 1 0 -1.812421 -2.713228 -1.318429 37 1 0 -0.436373 -3.529181 -0.554820 38 1 0 -1.006744 1.179316 -1.369392 39 1 0 -2.756406 0.018002 -2.534824 40 1 0 -5.984394 -1.255890 0.992393 41 1 0 -5.164692 -0.286503 -3.113120 42 1 0 -3.603627 2.118418 2.214020 43 1 0 3.097937 -1.312112 3.219576 44 1 0 -2.863473 4.390505 -1.197678 45 1 0 5.150319 -1.171877 2.197011 46 1 0 3.058050 0.092244 -1.333354 47 1 0 7.277055 -0.438480 1.211751 48 1 0 5.203444 0.821535 -2.340431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446721 0.000000 3 F 8.750551 4.676596 0.000000 4 O 4.602686 4.266601 6.291731 0.000000 5 N 5.071749 3.494921 6.085261 2.958629 0.000000 6 N 2.560235 5.325806 8.703989 3.095329 4.804553 7 N 5.961736 4.632840 6.401345 2.827422 1.353279 8 N 7.155712 4.695641 5.976129 4.775067 2.188404 9 N 9.349483 12.806854 15.743307 9.480714 11.042423 10 C 3.851542 2.893036 5.669235 1.405986 2.467427 11 C 2.835342 3.114952 6.370759 2.391700 3.829713 12 C 3.661891 2.936365 6.370520 2.406418 1.449229 13 C 5.012741 2.370349 4.133316 2.419268 2.855179 14 C 3.921919 4.130832 6.401501 2.819279 5.019023 15 C 1.745798 4.153524 7.836423 3.015946 4.309138 16 C 5.232034 1.352905 3.587928 3.733901 3.364017 17 C 6.248245 3.613997 3.610243 2.745410 3.619537 18 C 2.534929 6.244642 9.960140 4.363563 5.648338 19 C 6.539260 2.333515 2.343459 4.864052 4.391641 20 C 7.395921 4.108375 2.353634 4.133145 4.592325 21 C 5.938562 3.559332 5.814157 4.190519 1.340958 22 C 1.716103 6.003512 10.142786 5.112782 5.861636 23 C 7.494046 3.588090 1.340451 4.989247 4.891876 24 C 3.982463 7.618103 11.112566 5.147305 6.596153 25 C 7.097069 5.173887 6.301227 4.035617 2.088803 26 C 4.707763 8.720738 12.419813 6.529061 7.777726 27 C 4.968325 8.014563 11.034711 4.831116 6.596662 28 C 6.081624 9.987660 13.517775 7.443171 8.781441 29 C 6.286886 9.374871 12.251148 6.001821 7.750593 30 C 6.760764 10.282378 13.442368 7.217950 8.770334 31 C 8.192101 11.674795 14.702769 8.445756 10.007621 32 H 2.776646 2.370491 6.075141 3.303774 4.076687 33 H 3.337973 3.902269 7.420187 2.565756 2.075215 34 H 3.338730 2.313471 6.390855 3.351785 2.059529 35 H 4.386684 4.978518 6.951260 2.528416 5.199190 36 H 4.789352 3.945058 5.471983 3.109173 5.151982 37 H 3.829557 4.646966 7.094322 3.846512 5.928548 38 H 5.213316 4.582850 6.354667 0.972400 2.490753 39 H 6.454325 4.491387 4.493804 2.326749 3.856784 40 H 6.945975 2.570733 2.607769 5.835693 5.079352 41 H 8.348579 5.191265 2.597027 4.752315 5.400512 42 H 5.815979 3.132135 5.825213 4.845588 2.128366 43 H 2.453219 6.811767 11.101079 6.152369 6.676764 44 H 8.044364 6.176426 6.755944 4.637015 3.129602 45 H 4.442048 8.712701 12.664823 7.040957 8.071753 46 H 4.895421 7.379562 10.105394 3.875942 5.879285 47 H 6.783431 10.855017 14.514976 8.490521 9.718240 48 H 7.107696 9.837685 12.361161 6.141161 8.011433 6 7 8 9 10 6 N 0.000000 7 N 5.127507 0.000000 8 N 6.974571 2.255207 0.000000 9 N 7.611386 10.683642 12.751633 0.000000 10 C 3.200733 2.981459 4.423509 10.326528 0.000000 11 C 2.490471 4.472248 5.863580 10.043049 1.558557 12 C 3.542940 2.429483 3.603142 10.337740 1.548944 13 C 4.650400 3.361957 4.201720 11.773971 1.536019 14 C 3.033267 5.406520 6.925707 10.123543 2.553373 15 C 1.296796 4.929704 6.484670 8.868314 2.546307 16 C 5.508257 4.199715 4.379275 12.879323 2.574754 17 C 5.473638 3.651647 4.517734 12.162309 2.547829 18 C 1.379048 6.023141 7.795230 6.865112 4.408481 19 C 6.841118 5.095117 4.850957 14.178256 3.864487 20 C 6.813183 4.640968 4.975665 13.518996 3.842108 21 C 6.042119 2.199896 1.322903 12.283974 3.533355 22 C 2.313749 6.499873 7.978156 7.767719 4.790071 23 C 7.379484 5.254553 5.111368 14.444919 4.328791 24 C 2.457352 6.731577 8.659762 5.389628 5.511422 25 C 6.437507 1.321987 1.355175 11.788120 4.084866 26 C 3.735590 7.966077 9.809809 4.831765 6.814760 27 C 2.838811 6.452316 8.555145 4.833234 5.539398 28 C 4.872915 8.810306 10.734119 3.509115 7.906556 29 C 4.221537 7.463669 9.596484 3.510562 6.832780 30 C 5.068341 8.587443 10.637929 2.595271 7.915561 31 C 6.469702 9.717092 11.783273 1.159827 9.236646 32 H 3.327570 4.962331 5.977444 10.938611 2.141266 33 H 2.953606 2.718894 4.199683 9.349356 2.163695 34 H 3.978855 3.304610 3.917322 10.979084 2.197513 35 H 2.804731 5.331887 7.108646 9.339647 2.827943 36 H 4.066936 5.511169 6.830798 11.085397 2.770629 37 H 3.275113 6.411624 7.883377 10.192948 3.500309 38 H 3.765298 1.996141 4.086659 9.639099 1.934733 39 H 5.243125 3.552170 4.839736 11.457826 2.711172 40 H 7.577117 5.915297 5.373664 15.021277 4.726319 41 H 7.552822 5.227844 5.582111 13.926083 4.710897 42 H 6.366212 3.227667 2.152016 12.879413 3.923553 43 H 3.356132 7.347569 8.724746 7.732916 5.806331 44 H 7.160552 2.101074 2.149841 11.988104 4.924124 45 H 4.091046 8.424255 10.120851 5.633836 7.123523 46 H 2.468022 5.638112 7.807866 5.651741 4.735005 47 H 5.836215 9.791406 11.655493 3.490587 8.895288 48 H 4.853899 7.547500 9.735235 3.492851 7.144970 11 12 13 14 15 11 C 0.000000 12 C 2.550005 0.000000 13 C 2.526251 2.528757 0.000000 14 C 1.532115 3.909993 3.078110 0.000000 15 C 1.507330 2.897080 3.869495 2.494696 0.000000 16 C 3.169950 3.087167 1.393689 3.847579 4.491773 17 C 3.562852 3.641483 1.394819 3.623469 4.909764 18 C 3.672238 4.402769 5.887657 4.292497 2.217508 19 C 4.449369 4.387756 2.448824 4.869620 5.830855 20 C 4.740689 4.801033 2.438337 4.686284 6.165433 21 C 4.828566 2.528759 3.455073 6.032566 5.410087 22 C 3.915560 4.544766 6.179278 4.770773 2.436449 23 C 5.074576 5.075574 2.792875 5.197087 6.527613 24 C 4.939419 5.511960 7.017428 5.350477 3.585203 25 C 5.612336 3.474295 4.081728 6.530773 6.170862 26 C 6.159593 6.691735 8.323198 6.587724 4.722713 27 C 5.221366 5.696020 7.002972 5.436111 4.123583 28 C 7.352501 7.803584 9.419771 7.672041 5.972104 29 C 6.582593 6.965216 8.270756 6.703732 5.508376 30 C 7.535453 7.923724 9.398100 7.723684 6.301569 31 C 8.916109 9.246782 10.699499 9.037536 7.718825 32 H 1.093567 2.823434 2.632576 2.150535 2.110572 33 H 2.842566 1.091703 3.462093 4.180641 2.622272 34 H 2.744908 1.089057 2.864849 4.224332 3.064506 35 H 2.166401 4.186597 3.544965 1.090471 2.752870 36 H 2.171145 4.246152 2.707717 1.092585 3.447078 37 H 2.163945 4.705920 4.019988 1.092507 2.726513 38 H 3.223700 2.422526 2.716304 3.776985 3.753595 39 H 3.747104 3.882972 2.129605 3.621550 4.933977 40 H 5.163916 5.067186 3.424239 5.653268 6.474377 41 H 5.620667 5.709993 3.422457 5.386018 7.020775 42 H 4.985401 2.864712 3.750321 6.271248 5.563167 43 H 4.950675 5.415597 7.178699 5.814328 3.496193 44 H 6.468059 4.457380 4.879934 7.254396 7.021537 45 H 6.339461 6.911421 8.605113 6.862647 4.847043 46 H 4.575690 5.048180 6.140490 4.718280 3.721252 47 H 8.288947 8.730161 10.411771 8.629171 6.866650 48 H 7.048917 7.364327 8.505923 7.056876 6.141193 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627966 6.794387 0.000000 19 C 1.383786 2.782825 7.989660 0.000000 20 C 2.755757 1.390590 8.133049 2.424285 0.000000 21 C 3.503149 4.153088 6.830192 4.224718 4.786131 22 C 6.652392 7.277873 1.367467 8.007329 8.547401 23 C 2.365087 2.384347 8.633146 1.386047 1.385025 24 C 7.896792 7.766713 1.475716 9.250547 9.139620 25 C 4.675746 4.180495 7.307001 5.288257 4.842684 26 C 9.120805 9.131333 2.510309 10.486268 10.498642 27 C 8.067664 7.524249 2.483250 9.374590 8.902681 28 C 10.308918 10.119080 3.780646 11.667204 11.499394 29 C 9.385725 8.689189 3.762905 10.674515 10.056085 30 C 10.429281 9.923362 4.269877 11.754458 11.300941 31 C 11.776634 11.142485 5.705296 13.086842 12.509664 32 H 2.753437 3.844311 4.310442 3.981219 4.814140 33 H 4.137563 4.473241 3.609980 5.461308 5.725491 34 H 2.924516 4.163926 4.685038 4.205077 5.162269 35 H 4.573151 3.832793 4.106397 5.595511 4.991199 36 H 3.389156 2.998891 5.355542 4.175117 3.850415 37 H 4.567160 4.625690 4.322645 5.534466 5.580556 38 H 3.998026 2.878838 4.908521 5.047128 4.192673 39 H 3.350037 1.083006 6.583914 3.865787 2.146102 40 H 2.151686 3.865191 8.644956 1.082420 3.409506 41 H 3.838781 2.163384 8.899936 3.399324 1.083099 42 H 3.403252 4.637696 7.079702 4.052023 5.151458 43 H 7.569225 8.314968 2.211931 8.913814 9.571536 44 H 5.560373 4.719863 8.034857 6.055874 5.273251 45 H 9.259944 9.533215 2.740590 10.625847 10.873231 46 H 7.289231 6.552367 2.671271 8.554085 7.922528 47 H 11.249142 11.154609 4.655520 12.615044 12.532627 48 H 9.710390 8.759399 4.630188 10.945401 10.094089 21 22 23 24 25 21 C 0.000000 22 C 6.879723 0.000000 23 C 4.794306 8.841030 0.000000 24 C 7.831648 2.538569 9.780694 0.000000 25 C 2.090242 7.712208 5.337694 8.008297 0.000000 26 C 8.956283 3.033326 11.088172 1.400292 9.210044 27 C 7.899065 3.763343 9.717071 1.400087 7.713749 28 C 9.984808 4.413438 12.185807 2.421515 10.026678 29 C 9.045019 4.946597 10.946895 2.421522 8.666587 30 C 10.025955 5.209405 12.123461 2.794359 9.781366 31 C 11.256933 6.620918 13.394913 4.229802 10.860513 32 H 4.832049 4.222209 4.842531 5.693606 5.970136 33 H 3.240688 3.837349 6.111864 4.603647 3.883707 34 H 2.645459 4.506830 5.150970 5.941749 4.135716 35 H 6.340962 4.877900 5.741568 4.913172 6.511712 36 H 6.021128 5.792342 4.342324 6.410456 6.494757 37 H 6.910510 4.658983 5.957936 5.393336 7.551703 38 H 3.707497 5.653516 5.091691 5.580999 3.188981 39 H 4.605918 7.257929 3.369882 7.385662 4.197559 40 H 4.711248 8.512584 2.161110 9.970304 6.014859 41 H 5.594020 9.417493 2.143793 9.809644 5.321502 42 H 1.080347 6.925055 4.875431 8.200707 3.149628 43 H 7.618104 1.079845 9.810926 2.943217 8.516154 44 H 3.134324 8.551014 5.900611 8.600382 1.080344 45 H 9.173136 2.746512 11.342638 2.161853 9.651676 46 H 7.210077 4.023736 8.801596 2.145956 6.906242 47 H 10.885058 5.077510 13.181995 3.404453 10.988986 48 H 9.312372 5.884866 11.087655 3.404658 8.695698 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805051 6.145928 8.074123 7.524357 8.389761 33 H 5.744711 4.810677 6.817022 6.047968 6.947973 34 H 7.007996 6.345480 8.213977 7.654670 8.499781 35 H 6.208045 4.753273 7.158109 5.933579 7.041473 36 H 7.668607 6.415694 8.736053 7.653733 8.731104 37 H 6.494413 5.650586 7.607828 6.897220 7.785094 38 H 6.940087 5.166858 7.779488 6.241402 7.477349 39 H 8.778613 6.965417 9.658669 8.037759 9.330811 40 H 11.148103 10.201851 12.377752 11.528995 12.553606 41 H 11.191348 9.445567 12.119475 10.520464 11.815836 42 H 9.257141 8.434467 10.368179 9.638347 10.542263 43 H 2.931357 4.299561 4.260161 5.300623 5.284878 44 H 9.805604 8.155496 10.514831 8.989005 10.142698 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394177 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261718 3.316130 0.000000 34 H 9.863733 2.595872 1.778730 0.000000 35 H 8.290744 3.058536 4.274439 4.726630 0.000000 36 H 10.018374 2.494285 4.741471 4.533671 1.776111 37 H 9.103982 2.475922 4.896139 4.856737 1.774527 38 H 8.643473 4.034869 2.566644 3.477962 3.475474 39 H 10.481047 4.297667 4.508471 4.620059 3.511392 40 H 13.912662 4.513635 6.141314 4.679876 6.473332 41 H 12.961085 5.788867 6.573292 6.162835 5.544959 42 H 11.821680 4.754473 3.634849 2.541868 6.739253 43 H 6.625176 5.158059 4.668477 5.281215 5.936037 44 H 11.126441 6.907387 4.773590 5.187332 7.119397 45 H 4.584069 6.830951 6.002411 7.062375 6.641890 46 H 4.598855 5.583462 4.264769 5.810342 3.948684 47 H 2.674809 8.949368 7.732830 9.072780 8.159169 48 H 2.675666 8.055518 6.498019 8.157903 6.177760 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975376 4.812359 0.000000 39 H 3.135337 4.678191 2.401708 0.000000 40 H 4.986892 6.192113 6.023725 4.948128 0.000000 41 H 4.510835 6.278285 4.741071 2.495395 4.297308 42 H 6.247513 7.042255 4.523998 5.261279 4.306550 43 H 6.831415 5.626083 6.641856 8.315988 9.351591 44 H 7.182083 8.308159 3.713308 4.573643 6.813100 45 H 7.950712 6.658873 7.493782 9.290983 11.200000 46 H 5.620710 5.092330 4.207799 5.937755 9.433576 47 H 9.705403 8.495303 8.826147 10.719866 13.288427 48 H 7.922209 7.343342 6.295821 8.002666 11.857113 41 42 43 44 45 41 H 0.000000 42 H 6.049711 0.000000 43 H 10.460686 7.595436 0.000000 44 H 5.553282 4.165320 9.357904 0.000000 45 H 11.635327 9.351893 2.297298 10.328836 0.000000 46 H 8.421669 7.814550 4.764765 7.318325 4.294075 47 H 13.172876 11.221921 4.718010 11.487155 2.455934 48 H 10.455766 9.999472 6.316589 8.894862 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479674 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833356 0.0627954 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6010137217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5588748742 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 0.000002 0.000000 Rot= 1.000000 -0.000002 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 3470 3240. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000315 -0.000002848 -0.000001979 2 9 0.000000202 -0.000001792 -0.000000542 3 9 -0.000000243 0.000001549 0.000000168 4 8 -0.000000488 0.000001222 0.000000269 5 7 0.000000257 -0.000000544 0.000003127 6 7 0.000000198 -0.000000535 -0.000001246 7 7 0.000000273 0.000000595 0.000003338 8 7 0.000000201 -0.000000640 0.000004512 9 7 -0.000000218 0.000001720 -0.000000228 10 6 0.000000074 -0.000000024 0.000000236 11 6 0.000000146 -0.000000207 -0.000001435 12 6 0.000000049 -0.000001020 0.000000982 13 6 -0.000000222 0.000000436 0.000000000 14 6 -0.000000140 0.000000843 -0.000002631 15 6 0.000000041 -0.000000779 -0.000001461 16 6 0.000000103 -0.000000793 -0.000000035 17 6 -0.000000282 0.000002171 0.000000511 18 6 0.000000029 -0.000001262 -0.000001455 19 6 0.000000131 -0.000000110 -0.000000092 20 6 -0.000000363 0.000002212 0.000000379 21 6 0.000000180 -0.000001659 0.000003045 22 6 0.000000398 -0.000002463 -0.000001573 23 6 -0.000000180 0.000001204 0.000000109 24 6 0.000000145 -0.000000615 -0.000001112 25 6 -0.000000347 0.000000412 0.000004505 26 6 0.000000220 -0.000001453 -0.000001562 27 6 -0.000000165 0.000000906 -0.000000549 28 6 0.000000049 -0.000000846 -0.000001126 29 6 -0.000000153 0.000001336 -0.000000201 30 6 -0.000000055 0.000000677 -0.000000811 31 6 -0.000000190 0.000001116 -0.000000285 32 1 0.000000164 -0.000001242 -0.000001845 33 1 0.000000202 -0.000001314 0.000001292 34 1 0.000000339 -0.000002009 0.000000757 35 1 -0.000000213 0.000001758 -0.000002142 36 1 -0.000000242 0.000001478 -0.000002556 37 1 -0.000000191 0.000000553 -0.000003616 38 1 -0.000000064 0.000001503 0.000001649 39 1 -0.000000321 0.000002741 0.000000562 40 1 0.000000150 -0.000001072 -0.000000349 41 1 -0.000000514 0.000003392 0.000000593 42 1 0.000000343 -0.000002332 0.000002961 43 1 0.000000477 -0.000003502 -0.000001823 44 1 -0.000000085 0.000001277 0.000005258 45 1 0.000000326 -0.000002452 -0.000002005 46 1 -0.000000212 0.000001382 -0.000000220 47 1 0.000000214 -0.000001423 -0.000001559 48 1 -0.000000339 0.000002454 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005258 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000063 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 1.86D-11 DEPred=-1.78D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 2.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00303 0.00384 0.00511 0.00575 0.00672 Eigenvalues --- 0.01007 0.01240 0.01438 0.01577 0.01825 Eigenvalues --- 0.01854 0.02005 0.02092 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02229 0.02251 0.02261 0.02279 Eigenvalues --- 0.02284 0.02307 0.02434 0.02495 0.02516 Eigenvalues --- 0.02801 0.03180 0.03929 0.04453 0.05038 Eigenvalues --- 0.05396 0.05430 0.05615 0.05661 0.05727 Eigenvalues --- 0.05914 0.06196 0.06504 0.06692 0.08521 Eigenvalues --- 0.08559 0.09002 0.09449 0.11591 0.12699 Eigenvalues --- 0.14490 0.15387 0.15489 0.15875 0.15999 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16033 Eigenvalues --- 0.16056 0.16112 0.16176 0.16369 0.17344 Eigenvalues --- 0.18712 0.20460 0.21994 0.22107 0.22770 Eigenvalues --- 0.23079 0.23289 0.24086 0.24108 0.24429 Eigenvalues --- 0.24761 0.24925 0.24988 0.25119 0.25562 Eigenvalues --- 0.25851 0.26098 0.27094 0.27928 0.27972 Eigenvalues --- 0.29062 0.29730 0.30599 0.32011 0.32598 Eigenvalues --- 0.33054 0.33118 0.34057 0.34516 0.34557 Eigenvalues --- 0.34636 0.34681 0.34879 0.35082 0.35451 Eigenvalues --- 0.35487 0.35503 0.35583 0.35646 0.35714 Eigenvalues --- 0.35728 0.35924 0.36011 0.36090 0.36409 Eigenvalues --- 0.37126 0.40146 0.42220 0.42534 0.42804 Eigenvalues --- 0.43615 0.43726 0.44638 0.45969 0.46431 Eigenvalues --- 0.46726 0.47271 0.47556 0.47882 0.47931 Eigenvalues --- 0.48648 0.49154 0.50144 0.50725 0.51573 Eigenvalues --- 0.52586 0.53607 0.55190 0.56443 0.61267 Eigenvalues --- 0.64452 0.66820 1.27948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.21150780D-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= 3.02705292D-03 Quartic linear search produced a step of -0.54642. Iteration 1 RMS(Cart)= 0.00002171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 -0.00000 0.00000 2.49819 R13 2.49992 0.00000 -0.00000 0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 -0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 0.00000 -0.00000 0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 -0.00000 0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 0.00000 2.06469 R28 2.06454 0.00000 -0.00000 0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 0.00000 -0.00000 0.00000 0.00000 2.04658 R32 2.58414 0.00000 -0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61925 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.602458D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708912 2.595359 2 9 0 -3.549897 -0.981844 1.771368 3 9 0 -6.992981 -0.952879 -1.393261 4 8 0 -0.814894 0.231183 -1.270376 5 7 0 -2.111711 2.017692 0.699426 6 7 0 1.553701 -1.055953 0.250851 7 7 0 -1.843988 2.724635 -0.423036 8 7 0 -3.651439 3.571109 0.626993 9 7 0 8.626115 1.001767 -1.667471 10 6 0 -1.512629 -0.224622 -0.138032 11 6 0 -0.879760 -1.584685 0.284823 12 6 0 -1.359965 0.815565 0.999481 13 6 0 -2.998399 -0.432618 -0.467550 14 6 0 -0.817432 -2.562703 -0.892874 15 6 0 0.487345 -1.413752 0.896254 16 6 0 -3.943222 -0.796299 0.490267 17 6 0 -3.470654 -0.255258 -1.767949 18 6 0 2.655980 -0.987377 1.076715 19 6 0 -5.286859 -0.977060 0.213090 20 6 0 -4.810291 -0.426559 -2.099266 21 6 0 -3.195461 2.528531 1.301669 22 6 0 2.413457 -1.305299 2.384413 23 6 0 -5.696584 -0.784492 -1.096937 24 6 0 3.950451 -0.574595 0.500786 25 6 0 -2.794205 3.643728 -0.420086 26 6 0 5.148898 -0.723956 1.209471 27 6 0 3.985159 -0.018189 -0.783524 28 6 0 6.353252 -0.318240 0.657516 29 6 0 5.184375 0.389003 -1.346558 30 6 0 6.374162 0.241676 -0.625166 31 6 0 7.619608 0.661848 -1.202070 32 1 0 -1.533299 -2.001980 1.055952 33 1 0 -0.304779 1.077910 1.097317 34 1 0 -1.724093 0.427691 1.949750 35 1 0 -0.155907 -2.177041 -1.669261 36 1 0 -1.812411 -2.713219 -1.318437 37 1 0 -0.436379 -3.529185 -0.554814 38 1 0 -1.006734 1.179317 -1.369382 39 1 0 -2.756417 0.018024 -2.534814 40 1 0 -5.984390 -1.255919 0.992397 41 1 0 -5.164705 -0.286479 -3.113106 42 1 0 -3.603666 2.118400 2.213979 43 1 0 3.097933 -1.312069 3.219584 44 1 0 -2.863445 4.390507 -1.197691 45 1 0 5.150324 -1.171925 2.196990 46 1 0 3.058046 0.092295 -1.333334 47 1 0 7.277063 -0.438534 1.211729 48 1 0 5.203443 0.821578 -2.340412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446705 0.000000 3 F 8.750548 4.676596 0.000000 4 O 4.602679 4.266601 6.291730 0.000000 5 N 5.071731 3.494947 6.085263 2.958625 0.000000 6 N 2.560235 5.325803 8.703994 3.095334 4.804556 7 N 5.961710 4.632874 6.401373 2.827423 1.353280 8 N 7.155699 4.695667 5.976102 4.775050 2.188404 9 N 9.349482 12.806858 15.743316 9.480724 11.042428 10 C 3.851534 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114943 6.370763 2.391700 3.829715 12 C 3.661875 2.936374 6.370517 2.406419 1.449229 13 C 5.012735 2.370349 4.133316 2.419268 2.855182 14 C 3.921926 4.130820 6.401511 2.819276 5.019023 15 C 1.745797 4.153516 7.836426 3.015945 4.309135 16 C 5.232024 1.352905 3.587928 3.733901 3.364033 17 C 6.248244 3.613997 3.610243 2.745408 3.619525 18 C 2.534929 6.244637 9.960142 4.363564 5.648334 19 C 6.539253 2.333515 2.343459 4.864051 4.391654 20 C 7.395920 4.108375 2.353634 4.133144 4.592316 21 C 5.938552 3.559351 5.814123 4.190504 1.340958 22 C 1.716104 6.003502 10.142786 5.112779 5.861620 23 C 7.494042 3.588090 1.340451 4.989246 4.891878 24 C 3.982463 7.618101 11.112571 5.147311 6.596152 25 C 7.097048 5.173921 6.301237 4.035607 2.088803 26 C 4.707764 8.720738 12.419817 6.529069 7.777739 27 C 4.968324 8.014560 11.034718 4.831120 6.596649 28 C 6.081624 9.987662 13.517780 7.443181 8.781454 29 C 6.286885 9.374870 12.251157 6.001828 7.750584 30 C 6.760763 10.282380 13.442375 7.217959 8.770338 31 C 8.192100 11.674798 14.702778 8.445766 10.007626 32 H 2.776647 2.370478 6.075145 3.303774 4.076693 33 H 3.337946 3.902272 7.420185 2.565761 2.075214 34 H 3.338721 2.313476 6.390844 3.351786 2.059529 35 H 4.386681 4.978514 6.951284 2.528423 5.199196 36 H 4.789362 3.945049 5.471993 3.109157 5.151977 37 H 3.829575 4.646942 7.094320 3.846514 5.928549 38 H 5.213295 4.582861 6.354682 0.972400 2.490746 39 H 6.454326 4.491387 4.493804 2.326747 3.856763 40 H 6.945966 2.570733 2.607769 5.835693 5.079370 41 H 8.348581 5.191265 2.597027 4.752314 5.400498 42 H 5.815978 3.132141 5.825152 4.845572 2.128366 43 H 2.453220 6.811756 11.101077 6.152364 6.676743 44 H 8.044340 6.176462 6.755967 4.637005 3.129602 45 H 4.442049 8.712700 12.664824 7.040964 8.071773 46 H 4.895418 7.379558 10.105401 3.875941 5.879257 47 H 6.783432 10.855020 14.514982 8.490533 9.718261 48 H 7.107694 9.837685 12.361172 6.141167 8.011416 6 7 8 9 10 6 N 0.000000 7 N 5.127501 0.000000 8 N 6.974573 2.255207 0.000000 9 N 7.611387 10.683630 12.751643 0.000000 10 C 3.200738 2.981466 4.423499 10.326536 0.000000 11 C 2.490471 4.472252 5.863573 10.043049 1.558557 12 C 3.542947 2.429482 3.603141 10.337751 1.548945 13 C 4.650404 3.361978 4.201704 11.773979 1.536020 14 C 3.033262 5.406525 6.925695 10.123538 2.553373 15 C 1.296797 4.929695 6.484665 8.868314 2.546306 16 C 5.508258 4.199748 4.379279 12.879329 2.574754 17 C 5.473647 3.651657 4.517690 12.162320 2.547829 18 C 1.379048 6.023123 7.795228 6.865112 4.408482 19 C 6.841119 5.095151 4.850955 14.178262 3.864487 20 C 6.813192 4.640983 4.975619 13.519007 3.842108 21 C 6.042126 2.199896 1.322903 12.283992 3.533343 22 C 2.313750 6.499844 7.978147 7.767718 4.790067 23 C 7.379489 5.254580 5.111342 14.444928 4.328791 24 C 2.457353 6.731560 8.659765 5.389628 5.511426 25 C 6.437502 1.321987 1.355175 11.788114 4.084864 26 C 3.735587 7.966073 9.809831 4.831765 6.814766 27 C 2.838815 6.452286 8.555130 4.833233 5.539400 28 C 4.872913 8.810302 10.734142 3.509115 7.906563 29 C 4.221541 7.463643 9.596474 3.510561 6.832784 30 C 5.068342 8.587429 10.637937 2.595271 7.915568 31 C 6.469702 9.717080 11.783283 1.159827 9.236653 32 H 3.327570 4.962340 5.977444 10.938611 2.141267 33 H 2.953611 2.718886 4.199688 9.349369 2.163695 34 H 3.978868 3.304609 3.917324 10.979101 2.197512 35 H 2.804716 5.331897 7.108640 9.339632 2.827950 36 H 4.066929 5.511170 6.830776 11.085385 2.770621 37 H 3.275117 6.411630 7.883366 10.192955 3.500309 38 H 3.765291 1.996140 4.086642 9.639095 1.934735 39 H 5.243136 3.552165 4.839680 11.457838 2.711171 40 H 7.577117 5.915335 5.373675 15.021282 4.726319 41 H 7.552833 5.227853 5.582052 13.926096 4.710897 42 H 6.366225 3.227668 2.152016 12.879444 3.923537 43 H 3.356132 7.347533 8.724733 7.732913 5.806325 44 H 7.160543 2.101074 2.149841 11.988088 4.924124 45 H 4.091040 8.424258 10.120884 5.633837 7.123529 46 H 2.468030 5.638067 7.807831 5.651741 4.735003 47 H 5.836212 9.791408 11.655527 3.490587 8.895297 48 H 4.853904 7.547466 9.735212 3.492850 7.144973 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526252 2.528756 0.000000 14 C 1.532115 3.909993 3.078113 0.000000 15 C 1.507329 2.897079 3.869495 2.494696 0.000000 16 C 3.169946 3.087170 1.393689 3.847575 4.491770 17 C 3.562861 3.641475 1.394819 3.623485 4.909770 18 C 3.672238 4.402770 5.887658 4.292496 2.217508 19 C 4.449368 4.387757 2.448824 4.869620 5.830853 20 C 4.740697 4.801026 2.438337 4.686301 6.165439 21 C 4.828560 2.528758 3.455050 6.032554 5.410085 22 C 3.915560 4.544756 6.179275 4.770777 2.436449 23 C 5.074580 5.075571 2.792874 5.197096 6.527615 24 C 4.939419 5.511965 7.017432 5.350474 3.585204 25 C 5.612334 3.474294 4.081733 6.530769 6.170853 26 C 6.159590 6.691750 8.323204 6.587711 4.722711 27 C 5.221371 5.696016 7.002976 5.436119 4.123585 28 C 7.352499 7.803599 9.419778 7.672029 5.972102 29 C 6.582597 6.965216 8.270762 6.703736 5.508378 30 C 7.535454 7.923733 9.398107 7.723680 6.301570 31 C 8.916110 9.246793 10.699507 9.037532 7.718825 32 H 1.093567 2.823436 2.632578 2.150535 2.110572 33 H 2.842562 1.091703 3.462094 4.180639 2.622264 34 H 2.744911 1.089057 2.864843 4.224335 3.064510 35 H 2.166401 4.186602 3.544980 1.090471 2.752862 36 H 2.171145 4.246147 2.707714 1.092585 3.447078 37 H 2.163945 4.705921 4.019986 1.092507 2.726522 38 H 3.223697 2.422520 2.716315 3.776985 3.753584 39 H 3.747115 3.882961 2.129605 3.621572 4.933984 40 H 5.163913 5.067189 3.424239 5.653264 6.474373 41 H 5.620677 5.709985 3.422457 5.386039 7.020782 42 H 4.985393 2.864713 3.750285 6.271233 5.563170 43 H 4.950675 5.415583 7.178694 5.814334 3.496194 44 H 6.468058 4.457379 4.879944 7.254393 7.021526 45 H 6.339454 6.911441 8.605117 6.862626 4.847038 46 H 4.575698 5.048165 6.140492 4.718299 3.721256 47 H 8.288944 8.730182 10.411779 8.629154 6.866648 48 H 7.048923 7.364323 8.505929 7.056888 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627964 6.794392 0.000000 19 C 1.383786 2.782825 7.989659 0.000000 20 C 2.755757 1.390590 8.133054 2.424285 0.000000 21 C 3.503143 4.153043 6.830197 4.224704 4.786083 22 C 6.652385 7.277874 1.367467 8.007325 8.547402 23 C 2.365087 2.384347 8.633149 1.386048 1.385025 24 C 7.896793 7.766720 1.475716 9.250549 9.139627 25 C 4.675769 4.180480 7.306987 5.288281 4.842673 26 C 9.120808 9.131341 2.510309 10.486270 10.498649 27 C 8.067665 7.524257 2.483250 9.374593 8.902689 28 C 10.308922 10.119089 3.780646 11.667208 11.499402 29 C 9.385728 8.689199 3.762905 10.674520 10.056095 30 C 10.429286 9.923372 4.269876 11.754463 11.300951 31 C 11.776639 11.142496 5.705296 13.086848 12.509675 32 H 2.753433 3.844320 4.310442 3.981217 4.814148 33 H 4.137564 4.473237 3.609977 5.461308 5.725488 34 H 2.924513 4.163914 4.685045 4.205071 5.162256 35 H 4.573158 3.832824 4.106384 5.595523 4.991231 36 H 3.389152 2.998900 5.355539 4.175118 3.850427 37 H 4.567145 4.625701 4.322657 5.534453 5.580566 38 H 3.998039 2.878848 4.908506 5.047143 4.192686 39 H 3.350037 1.083006 6.583921 3.865787 2.146103 40 H 2.151686 3.865191 8.644954 1.082420 3.409506 41 H 3.838781 2.163384 8.899943 3.399324 1.083099 42 H 3.403226 4.637639 7.079717 4.051983 5.151392 43 H 7.569217 8.314966 2.211930 8.913808 9.571535 44 H 5.560402 4.719855 8.034838 6.055908 5.273251 45 H 9.259945 9.533220 2.740589 10.625848 10.873235 46 H 7.289230 6.552374 2.671270 8.554086 7.922537 47 H 11.249147 11.154618 4.655520 12.615048 12.532636 48 H 9.710394 8.759410 4.630188 10.945406 10.094101 21 22 23 24 25 21 C 0.000000 22 C 6.879720 0.000000 23 C 4.794273 8.841029 0.000000 24 C 7.831658 2.538568 9.780698 0.000000 25 C 2.090242 7.712186 5.337702 8.008286 0.000000 26 C 8.956311 3.033329 11.088177 1.400292 9.210049 27 C 7.899058 3.763339 9.717078 1.400087 7.713721 28 C 9.984836 4.413439 12.185813 2.421515 10.026683 29 C 9.045017 4.946594 10.946902 2.421522 8.666563 30 C 10.025971 5.209403 12.123469 2.794359 9.781358 31 C 11.256951 6.620917 13.394922 4.229802 10.860506 32 H 4.832048 4.222209 4.842535 5.693606 5.970141 33 H 3.240696 3.837330 6.111862 4.603651 3.883706 34 H 2.645461 4.506828 5.150959 5.941761 4.135717 35 H 6.340957 4.877892 5.741590 4.913157 6.511713 36 H 6.021107 5.792348 4.342332 6.410450 6.494746 37 H 6.910498 4.659001 5.957935 5.393345 7.551700 38 H 3.707482 5.653494 5.091706 5.580988 3.188971 39 H 4.605866 7.257931 3.369882 7.385671 4.197526 40 H 4.711246 8.512578 2.161110 9.970304 6.014892 41 H 5.593965 9.417497 2.143793 9.809654 5.321481 42 H 1.080347 6.925065 4.875373 8.200728 3.149627 43 H 7.618098 1.079845 9.810924 2.943215 8.516126 44 H 3.134324 8.550986 5.900631 8.600363 1.080344 45 H 9.173174 2.746518 11.342640 2.161853 9.651691 46 H 7.210052 4.023730 8.801601 2.145956 6.906196 47 H 10.885097 5.077513 13.182001 3.404453 10.989000 48 H 9.312360 5.884862 11.087664 3.404658 8.695663 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805047 6.145931 8.074120 7.524360 8.389761 33 H 5.744727 4.810671 6.817039 6.047968 6.947984 34 H 7.008017 6.345483 8.213999 7.654676 8.499795 35 H 6.208019 4.753272 7.158084 5.933576 7.041458 36 H 7.668592 6.415695 8.736038 7.653730 8.731095 37 H 6.494408 5.650611 7.607825 6.897241 7.785102 38 H 6.940082 5.166841 7.779485 6.241390 7.477343 39 H 8.778622 6.965427 9.658680 8.037770 9.330822 40 H 11.148103 10.201852 12.377754 11.528998 12.553610 41 H 11.191357 9.445578 12.119486 10.520477 11.815848 42 H 9.257181 8.434471 10.368221 9.638356 10.542290 43 H 2.931362 4.299554 4.260163 5.300616 5.284875 44 H 9.805601 8.155459 10.514827 8.988971 10.142680 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261730 3.316126 0.000000 34 H 9.863749 2.595877 1.778730 0.000000 35 H 8.290729 3.058536 4.274438 4.726635 0.000000 36 H 10.018364 2.494291 4.741464 4.533670 1.776111 37 H 9.103990 2.475915 4.896139 4.856739 1.774528 38 H 8.643468 4.034869 2.566638 3.477957 3.475482 39 H 10.481059 4.297677 4.508465 4.620047 3.511431 40 H 13.912666 4.513630 6.141315 4.679872 6.473339 41 H 12.961098 5.788877 6.573287 6.162821 5.544996 42 H 11.821709 4.754469 3.634861 2.541871 6.739244 43 H 6.625173 5.158061 4.668454 5.281210 5.936030 44 H 11.126424 6.907393 4.773587 5.187332 7.119399 45 H 4.584070 6.830943 6.002432 7.062401 6.641856 46 H 4.598855 5.583469 4.264750 5.810334 3.948699 47 H 2.674809 8.949364 7.732853 9.072807 8.159139 48 H 2.675666 8.055524 6.498015 8.157904 6.177766 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975368 4.812361 0.000000 39 H 3.135348 4.678212 2.401712 0.000000 40 H 4.986892 6.192094 6.023740 4.948128 0.000000 41 H 4.510851 6.278301 4.741082 2.495395 4.297308 42 H 6.247487 7.042239 4.523982 5.261221 4.306523 43 H 6.831422 5.626104 6.641830 8.315988 9.351583 44 H 7.182073 8.308156 3.713300 4.573615 6.813143 45 H 7.950692 6.658856 7.493779 9.290991 11.199999 46 H 5.620719 5.092368 4.207773 5.937764 9.433576 47 H 9.705384 8.495293 8.826147 10.719876 13.288430 48 H 7.922212 7.343371 6.295806 8.002678 11.857117 41 42 43 44 45 41 H 0.000000 42 H 6.049638 0.000000 43 H 10.460688 7.595445 0.000000 44 H 5.553270 4.165320 9.357869 0.000000 45 H 11.635333 9.351945 2.297313 10.328844 0.000000 46 H 8.421680 7.814534 4.764755 7.318271 4.294074 47 H 13.172886 11.221973 4.718016 11.487160 2.455936 48 H 10.455781 9.999470 6.316580 8.894816 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833367 0.0627954 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6013709072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5592320245 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3179 638. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3122 594. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000399 -0.000002829 -0.000001805 2 9 0.000000281 -0.000001872 -0.000000396 3 9 -0.000000201 0.000001542 0.000000164 4 8 -0.000000195 0.000001339 0.000000400 5 7 0.000000164 -0.000000803 0.000002735 6 7 0.000000126 -0.000000158 -0.000001281 7 7 -0.000000020 0.000000368 0.000003130 8 7 0.000000229 -0.000000715 0.000004508 9 7 -0.000000271 0.000001650 -0.000000148 10 6 -0.000000005 0.000000195 0.000000088 11 6 -0.000000003 -0.000000324 -0.000001511 12 6 0.000000149 -0.000001140 0.000001174 13 6 -0.000000024 0.000000505 0.000000162 14 6 -0.000000162 0.000000967 -0.000002523 15 6 0.000000172 -0.000001087 -0.000001506 16 6 0.000000010 -0.000000544 -0.000000082 17 6 -0.000000332 0.000001935 0.000000255 18 6 0.000000162 -0.000001286 -0.000001384 19 6 0.000000005 -0.000000179 -0.000000169 20 6 -0.000000348 0.000002272 0.000000402 21 6 0.000000141 -0.000001272 0.000003292 22 6 0.000000367 -0.000002612 -0.000001741 23 6 -0.000000142 0.000001201 0.000000165 24 6 0.000000060 -0.000000599 -0.000001118 25 6 -0.000000119 0.000000530 0.000004592 26 6 0.000000127 -0.000001383 -0.000001490 27 6 -0.000000134 0.000000761 -0.000000499 28 6 0.000000078 -0.000000835 -0.000001107 29 6 -0.000000299 0.000001361 -0.000000355 30 6 -0.000000144 0.000000562 -0.000000625 31 6 -0.000000005 0.000001272 -0.000000472 32 1 0.000000135 -0.000001178 -0.000001798 33 1 0.000000221 -0.000001201 0.000001298 34 1 0.000000304 -0.000002099 0.000000866 35 1 -0.000000256 0.000001779 -0.000002228 36 1 -0.000000236 0.000001435 -0.000002545 37 1 -0.000000133 0.000000579 -0.000003627 38 1 -0.000000192 0.000001453 0.000001558 39 1 -0.000000381 0.000002734 0.000000545 40 1 0.000000160 -0.000001026 -0.000000323 41 1 -0.000000471 0.000003364 0.000000600 42 1 0.000000409 -0.000002357 0.000002950 43 1 0.000000479 -0.000003544 -0.000001817 44 1 -0.000000132 0.000001260 0.000005281 45 1 0.000000341 -0.000002419 -0.000001972 46 1 -0.000000186 0.000001359 -0.000000292 47 1 0.000000213 -0.000001386 -0.000001494 48 1 -0.000000340 0.000002425 0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005281 RMS 0.000001448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000043 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -7.41D-11 DEPred=-5.60D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00303 0.00384 0.00511 0.00575 0.00672 Eigenvalues --- 0.01007 0.01240 0.01438 0.01577 0.01825 Eigenvalues --- 0.01854 0.02005 0.02092 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02229 0.02251 0.02261 0.02279 Eigenvalues --- 0.02284 0.02307 0.02434 0.02495 0.02516 Eigenvalues --- 0.02801 0.03180 0.03929 0.04453 0.05038 Eigenvalues --- 0.05396 0.05430 0.05615 0.05661 0.05727 Eigenvalues --- 0.05914 0.06196 0.06504 0.06692 0.08521 Eigenvalues --- 0.08559 0.09002 0.09449 0.11591 0.12699 Eigenvalues --- 0.14490 0.15387 0.15489 0.15875 0.15999 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16033 Eigenvalues --- 0.16056 0.16112 0.16176 0.16369 0.17344 Eigenvalues --- 0.18712 0.20460 0.21994 0.22107 0.22770 Eigenvalues --- 0.23079 0.23289 0.24086 0.24108 0.24429 Eigenvalues --- 0.24761 0.24925 0.24988 0.25119 0.25562 Eigenvalues --- 0.25851 0.26098 0.27094 0.27928 0.27972 Eigenvalues --- 0.29062 0.29730 0.30599 0.32011 0.32598 Eigenvalues --- 0.33054 0.33118 0.34057 0.34516 0.34557 Eigenvalues --- 0.34636 0.34681 0.34879 0.35082 0.35451 Eigenvalues --- 0.35487 0.35503 0.35583 0.35646 0.35714 Eigenvalues --- 0.35728 0.35924 0.36011 0.36090 0.36409 Eigenvalues --- 0.37126 0.40146 0.42220 0.42534 0.42804 Eigenvalues --- 0.43615 0.43726 0.44638 0.45969 0.46431 Eigenvalues --- 0.46726 0.47271 0.47556 0.47882 0.47931 Eigenvalues --- 0.48648 0.49154 0.50144 0.50725 0.51573 Eigenvalues --- 0.52586 0.53607 0.55190 0.56443 0.61267 Eigenvalues --- 0.64452 0.66820 1.27948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-3.56478751D-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= 3.02705303D-03 Quartic linear search produced a step of -0.08025. Iteration 1 RMS(Cart)= 0.00001118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 -0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 -0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 -0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 -0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 -0.00000 0.00000 0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 -0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 -0.00000 0.00000 0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 0.00000 -0.00000 2.62783 R31 2.04658 0.00000 -0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 -0.00000 0.00000 0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 -0.00000 -0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 -0.00000 0.00000 0.00000 2.61912 R46 2.04757 -0.00000 -0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 0.00000 -0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 -0.00000 0.00000 0.00000 2.71260 A1 1.56136 -0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 -0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 -0.00000 0.00000 -0.00000 0.00000 2.09721 A4 1.91070 -0.00000 0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 -0.00000 0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 -0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 0.00000 -0.00000 0.00000 0.00000 1.79082 A9 1.87538 0.00000 0.00000 -0.00000 0.00000 1.87538 A10 1.90163 -0.00000 -0.00000 0.00000 -0.00000 1.90163 A11 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 -0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 -0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A15 1.94445 -0.00000 0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 0.00000 0.00000 0.00000 0.00000 1.95993 A17 1.85630 0.00000 -0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 -0.00000 0.00000 0.00000 1.92548 A19 1.89944 0.00000 0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 -0.00000 -0.00000 -0.00000 1.87471 A21 1.93250 0.00000 -0.00000 0.00000 0.00000 1.93250 A22 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A23 1.87827 -0.00000 -0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 -0.00000 -0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 0.00000 0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 -0.00000 -0.00000 0.00000 0.00000 2.03128 A30 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 -0.00000 0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 -0.00000 0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 0.00000 -0.00000 0.00000 0.00000 1.90060 A34 1.89820 0.00000 -0.00000 0.00000 0.00000 1.89820 A35 1.89261 0.00000 -0.00000 0.00000 0.00000 1.89261 A36 1.98573 0.00000 -0.00000 0.00000 0.00000 1.98573 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18366 0.00000 -0.00000 0.00000 0.00000 2.18366 A39 2.08228 -0.00000 -0.00000 -0.00000 -0.00000 2.08228 A40 2.04210 0.00000 -0.00000 0.00000 0.00000 2.04210 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13251 -0.00000 -0.00000 -0.00000 -0.00000 2.13251 A43 2.05890 0.00000 0.00000 -0.00000 -0.00000 2.05890 A44 2.09175 0.00000 -0.00000 0.00000 0.00000 2.09175 A45 2.00355 0.00000 -0.00000 0.00000 0.00000 2.00355 A46 2.07296 0.00000 -0.00000 0.00000 0.00000 2.07296 A47 2.20659 -0.00000 0.00000 -0.00000 -0.00000 2.20659 A48 2.04676 0.00000 -0.00000 0.00000 0.00000 2.04676 A49 2.11199 -0.00000 -0.00000 0.00000 0.00000 2.11199 A50 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A51 2.06676 -0.00000 0.00000 -0.00000 -0.00000 2.06676 A52 2.12037 -0.00000 -0.00000 0.00000 0.00000 2.12037 A53 2.09606 0.00000 0.00000 0.00000 0.00000 2.09606 A54 1.92810 0.00000 -0.00000 0.00000 0.00000 1.92810 A55 2.14125 -0.00000 -0.00000 -0.00000 -0.00000 2.14125 A56 2.21382 0.00000 0.00000 -0.00000 -0.00000 2.21382 A57 1.92114 0.00000 0.00000 0.00000 0.00000 1.92114 A58 2.11133 -0.00000 -0.00000 -0.00000 -0.00000 2.11133 A59 2.25062 -0.00000 0.00000 0.00000 0.00000 2.25062 A60 2.06846 -0.00000 0.00000 -0.00000 -0.00000 2.06846 A61 2.08445 -0.00000 -0.00000 0.00000 0.00000 2.08445 A62 2.13027 0.00000 0.00000 0.00000 0.00000 2.13027 A63 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A64 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A65 2.07764 0.00000 -0.00000 0.00000 -0.00000 2.07764 A66 2.00330 0.00000 -0.00000 0.00000 0.00000 2.00330 A67 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A68 2.15632 -0.00000 -0.00000 0.00000 0.00000 2.15632 A69 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10143 -0.00000 0.00000 0.00000 0.00000 2.10143 A71 2.07443 -0.00000 -0.00000 -0.00000 -0.00000 2.07443 A72 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A73 2.07690 0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.09931 -0.00000 -0.00000 0.00000 0.00000 2.09931 A75 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A76 2.09973 0.00000 -0.00000 0.00000 0.00000 2.09973 A77 2.09460 0.00000 0.00000 -0.00000 -0.00000 2.09460 A78 2.08907 -0.00000 -0.00000 0.00000 0.00000 2.08907 A79 2.10003 0.00000 -0.00000 0.00000 0.00000 2.10003 A80 2.09408 0.00000 0.00000 -0.00000 -0.00000 2.09408 A81 2.09658 -0.00000 -0.00000 -0.00000 -0.00000 2.09658 A82 2.09249 -0.00000 -0.00000 -0.00000 -0.00000 2.09249 A83 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 A85 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00687 0.00000 -0.00000 -0.00000 -0.00000 0.00687 D2 3.14068 0.00000 -0.00000 0.00000 0.00000 3.14068 D3 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D4 3.12241 0.00000 0.00000 0.00000 0.00000 3.12242 D5 -2.83879 0.00000 -0.00000 0.00000 -0.00000 -2.83879 D6 -0.75327 -0.00000 -0.00000 0.00000 -0.00000 -0.75327 D7 1.36094 0.00000 -0.00000 0.00000 0.00000 1.36094 D8 3.03683 0.00000 0.00000 0.00000 0.00000 3.03683 D9 0.01047 0.00000 -0.00000 0.00000 0.00000 0.01047 D10 -1.02958 0.00000 0.00000 0.00000 0.00001 -1.02958 D11 1.05563 0.00000 0.00000 0.00000 0.00000 1.05564 D12 3.11983 0.00000 0.00000 0.00000 0.00000 3.11983 D13 1.97011 0.00000 0.00000 0.00000 0.00001 1.97012 D14 -2.22786 0.00000 0.00000 0.00000 0.00001 -2.22786 D15 -0.16366 0.00000 0.00000 0.00000 0.00001 -0.16366 D16 -0.01670 -0.00000 0.00000 -0.00000 -0.00000 -0.01670 D17 3.13073 0.00000 -0.00000 0.00000 0.00000 3.13073 D18 -3.02822 -0.00000 -0.00000 -0.00000 -0.00000 -3.02822 D19 0.11920 0.00000 -0.00000 0.00000 -0.00000 0.11920 D20 -0.00615 -0.00000 0.00000 0.00000 0.00000 -0.00615 D21 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D22 0.00176 -0.00000 -0.00000 -0.00000 -0.00000 0.00176 D23 -3.12652 0.00000 -0.00000 -0.00000 -0.00000 -3.12652 D24 -0.00118 -0.00000 -0.00000 -0.00000 -0.00000 -0.00118 D25 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D26 0.01477 0.00000 -0.00000 0.00000 0.00000 0.01477 D27 -3.13295 -0.00000 0.00000 -0.00000 -0.00000 -3.13295 D28 -0.00840 0.00000 0.00000 -0.00000 -0.00000 -0.00840 D29 3.13876 -0.00000 -0.00000 -0.00000 -0.00000 3.13876 D30 -0.91472 0.00000 -0.00000 0.00001 0.00001 -0.91471 D31 1.25522 0.00000 -0.00000 0.00001 0.00001 1.25523 D32 -2.98205 0.00000 -0.00000 0.00001 0.00001 -2.98204 D33 -2.98531 0.00000 -0.00000 0.00001 0.00001 -2.98530 D34 -0.81537 0.00000 -0.00000 0.00001 0.00001 -0.81536 D35 1.23054 0.00000 -0.00000 0.00001 0.00001 1.23055 D36 1.18117 -0.00000 -0.00000 0.00001 0.00001 1.18118 D37 -2.93207 0.00000 -0.00000 0.00001 0.00001 -2.93206 D38 -0.88616 -0.00000 -0.00000 0.00001 0.00001 -0.88615 D39 1.23296 0.00000 0.00000 0.00000 0.00000 1.23296 D40 -0.85107 0.00000 0.00000 0.00000 0.00000 -0.85107 D41 -2.95795 0.00000 0.00000 0.00000 0.00000 -2.95795 D42 -2.99575 0.00000 0.00000 0.00000 0.00000 -2.99575 D43 1.20341 0.00000 0.00000 0.00000 0.00000 1.20341 D44 -0.90347 0.00000 0.00000 0.00000 0.00000 -0.90347 D45 -0.88602 0.00000 0.00000 0.00000 0.00000 -0.88602 D46 -2.97005 0.00000 0.00000 0.00000 0.00000 -2.97005 D47 1.20625 0.00000 0.00000 0.00000 0.00000 1.20626 D48 -3.06601 0.00000 0.00000 0.00000 0.00000 -3.06601 D49 0.07040 0.00000 0.00000 0.00000 0.00000 0.07040 D50 1.15480 0.00000 0.00000 0.00000 0.00000 1.15481 D51 -1.99198 0.00000 0.00000 0.00000 0.00000 -1.99197 D52 -0.96379 0.00000 0.00000 0.00000 0.00000 -0.96379 D53 2.17261 0.00000 0.00000 0.00000 0.00000 2.17262 D54 1.11837 0.00000 -0.00000 0.00001 0.00001 1.11838 D55 -0.98362 0.00000 -0.00000 0.00001 0.00001 -0.98361 D56 -3.07213 0.00000 -0.00000 0.00001 0.00001 -3.07212 D57 -1.07085 -0.00000 -0.00000 0.00001 0.00001 -1.07084 D58 3.11035 0.00000 -0.00000 0.00001 0.00001 3.11036 D59 1.02184 0.00000 -0.00000 0.00001 0.00001 1.02185 D60 -3.12355 0.00000 -0.00000 0.00001 0.00001 -3.12354 D61 1.05766 0.00000 -0.00000 0.00001 0.00001 1.05767 D62 -1.03085 0.00000 -0.00000 0.00001 0.00001 -1.03084 D63 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93035 D64 -1.21996 0.00000 0.00000 -0.00000 -0.00000 -1.21996 D65 -2.17243 -0.00000 0.00000 -0.00000 -0.00000 -2.17243 D66 0.96046 0.00000 0.00000 -0.00000 -0.00000 0.96045 D67 -0.10454 -0.00000 0.00000 -0.00000 -0.00000 -0.10455 D68 3.02834 0.00000 0.00000 -0.00000 -0.00000 3.02833 D69 -0.00322 0.00000 -0.00000 0.00000 0.00000 -0.00322 D70 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D71 -3.13983 0.00000 -0.00000 0.00000 0.00000 -3.13983 D72 -0.00463 0.00000 -0.00000 0.00000 0.00000 -0.00463 D73 -3.13400 -0.00000 -0.00000 -0.00000 -0.00000 -3.13400 D74 0.01524 -0.00000 -0.00000 -0.00000 -0.00000 0.01524 D75 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D76 -3.13122 0.00000 0.00000 0.00000 0.00000 -3.13122 D77 3.13833 0.00000 0.00000 0.00000 0.00000 3.13834 D78 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00162 D79 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D80 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 D81 0.00061 0.00000 -0.00000 0.00000 0.00000 0.00061 D82 -3.14092 0.00000 -0.00000 0.00000 0.00000 -3.14092 D83 3.13442 -0.00000 0.00000 -0.00000 -0.00000 3.13442 D84 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D85 0.00341 0.00000 -0.00000 0.00000 0.00000 0.00341 D86 -3.12311 -0.00000 -0.00000 -0.00000 -0.00000 -3.12311 D87 3.13050 -0.00000 0.00000 0.00000 0.00000 3.13050 D88 0.00399 -0.00000 -0.00000 -0.00000 -0.00000 0.00399 D89 -2.92816 -0.00000 -0.00000 -0.00001 -0.00001 -2.92817 D90 0.21513 -0.00000 -0.00000 -0.00001 -0.00001 0.21512 D91 0.22845 -0.00000 -0.00000 -0.00001 -0.00001 0.22844 D92 -2.91144 -0.00000 -0.00000 -0.00001 -0.00001 -2.91145 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D95 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D96 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D97 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00241 0.00000 -0.00000 0.00000 0.00000 -0.00241 D99 -0.00193 -0.00000 -0.00000 -0.00000 -0.00000 -0.00193 D100 3.13912 -0.00000 -0.00000 -0.00000 -0.00000 3.13912 D101 -3.13027 0.00000 -0.00000 -0.00000 -0.00000 -3.13027 D102 0.02489 -0.00000 -0.00000 -0.00000 -0.00000 0.02489 D103 0.00963 0.00000 -0.00000 0.00000 -0.00000 0.00963 D104 -3.11839 -0.00000 -0.00000 -0.00000 -0.00000 -3.11839 D105 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D106 -0.00718 -0.00000 0.00000 0.00000 0.00000 -0.00718 D107 -0.00762 0.00000 0.00000 0.00000 0.00000 -0.00762 D108 3.13607 -0.00000 0.00000 -0.00000 -0.00000 3.13607 D109 -0.00514 -0.00000 0.00000 -0.00000 -0.00000 -0.00514 D110 -3.13997 -0.00000 -0.00000 -0.00000 -0.00000 -3.13997 D111 3.12309 -0.00000 0.00000 -0.00000 0.00000 3.12309 D112 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D113 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14063 0.00000 -0.00000 0.00000 0.00000 3.14063 D116 0.00088 0.00000 -0.00000 0.00000 0.00000 0.00088 D117 -0.00146 0.00000 -0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 -0.00000 0.00000 0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 -0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 -0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.836409D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758879 -1.708915 2.595351 2 9 0 -3.549891 -0.981836 1.771372 3 9 0 -6.992987 -0.952886 -1.393244 4 8 0 -0.814901 0.231185 -1.270387 5 7 0 -2.111708 2.017693 0.699423 6 7 0 1.553701 -1.055951 0.250846 7 7 0 -1.843996 2.724634 -0.423044 8 7 0 -3.651433 3.571114 0.627005 9 7 0 8.626122 1.001763 -1.667457 10 6 0 -1.512631 -0.224620 -0.138039 11 6 0 -0.879760 -1.584684 0.284811 12 6 0 -1.359960 0.815566 0.999473 13 6 0 -2.998402 -0.432617 -0.467550 14 6 0 -0.817429 -2.562698 -0.892889 15 6 0 0.487344 -1.413753 0.896246 16 6 0 -3.943221 -0.796296 0.490272 17 6 0 -3.470662 -0.255262 -1.767948 18 6 0 2.655979 -0.987378 1.076712 19 6 0 -5.286859 -0.977059 0.213100 20 6 0 -4.810300 -0.426566 -2.099259 21 6 0 -3.195450 2.528536 1.301677 22 6 0 2.413452 -1.305302 2.384409 23 6 0 -5.696589 -0.784497 -1.096926 24 6 0 3.950451 -0.574595 0.500788 25 6 0 -2.794211 3.643728 -0.420084 26 6 0 5.148895 -0.723948 1.209480 27 6 0 3.985164 -0.018197 -0.783525 28 6 0 6.353250 -0.318232 0.657528 29 6 0 5.184382 0.388994 -1.346557 30 6 0 6.374166 0.241676 -0.625158 31 6 0 7.619614 0.661846 -1.202059 32 1 0 -1.533299 -2.001982 1.055938 33 1 0 -0.304772 1.077911 1.097301 34 1 0 -1.724081 0.427693 1.949744 35 1 0 -0.155895 -2.177038 -1.669269 36 1 0 -1.812406 -2.713205 -1.318460 37 1 0 -0.436386 -3.529184 -0.554830 38 1 0 -1.006742 1.179318 -1.369392 39 1 0 -2.756428 0.018019 -2.534817 40 1 0 -5.984387 -1.255917 0.992411 41 1 0 -5.164719 -0.286490 -3.113099 42 1 0 -3.603645 2.118407 2.213993 43 1 0 3.097926 -1.312074 3.219582 44 1 0 -2.863459 4.390506 -1.197690 45 1 0 5.150318 -1.171910 2.197002 46 1 0 3.058054 0.092280 -1.333342 47 1 0 7.277059 -0.438519 1.211747 48 1 0 5.203454 0.821561 -2.340414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446693 0.000000 3 F 8.750537 4.676596 0.000000 4 O 4.602684 4.266601 6.291730 0.000000 5 N 5.071728 3.494942 6.085268 2.958627 0.000000 6 N 2.560235 5.325800 8.703996 3.095343 4.804554 7 N 5.961713 4.632867 6.401371 2.827422 1.353280 8 N 7.155693 4.695662 5.976116 4.775053 2.188404 9 N 9.349482 12.806854 15.743329 9.480737 11.042429 10 C 3.851533 2.893036 5.669234 1.405986 2.467429 11 C 2.835342 3.114946 6.370760 2.391700 3.829715 12 C 3.661872 2.936372 6.370519 2.406419 1.449229 13 C 5.012729 2.370349 4.133316 2.419267 2.855183 14 C 3.921927 4.130830 6.401513 2.819272 5.019024 15 C 1.745797 4.153512 7.836422 3.015951 4.309133 16 C 5.232014 1.352905 3.587928 3.733901 3.364032 17 C 6.248240 3.613997 3.610243 2.745408 3.619530 18 C 2.534929 6.244630 9.960141 4.363574 5.648330 19 C 6.539241 2.333515 2.343459 4.864051 4.391655 20 C 7.395914 4.108375 2.353634 4.133143 4.592322 21 C 5.938544 3.559348 5.814137 4.190507 1.340958 22 C 1.716103 6.003491 10.142779 5.112787 5.861616 23 C 7.494033 3.588090 1.340451 4.989245 4.891882 24 C 3.982462 7.618094 11.112574 5.147322 6.596149 25 C 7.097048 5.173914 6.301240 4.035608 2.088803 26 C 4.707763 8.720728 12.419818 6.529080 7.777731 27 C 4.968324 8.014559 11.034727 4.831134 6.596653 28 C 6.081623 9.987653 13.517785 7.443192 8.781447 29 C 6.286885 9.374869 12.251169 6.001842 7.750588 30 C 6.760763 10.282375 13.442385 7.217972 8.770336 31 C 8.192100 11.674794 14.702789 8.445779 10.007626 32 H 2.776646 2.370482 6.075137 3.303774 4.076696 33 H 3.337950 3.902272 7.420187 2.565760 2.075214 34 H 3.338711 2.313475 6.390848 3.351786 2.059529 35 H 4.386677 4.978526 6.951299 2.528424 5.199199 36 H 4.789365 3.945067 5.471995 3.109141 5.151973 37 H 3.829579 4.646946 7.094312 3.846513 5.928549 38 H 5.213300 4.582859 6.354683 0.972400 2.490746 39 H 6.454324 4.491387 4.493804 2.326746 3.856769 40 H 6.945953 2.570734 2.607768 5.835692 5.079370 41 H 8.348575 5.191265 2.597027 4.752313 5.400505 42 H 5.815965 3.132142 5.825173 4.845576 2.128366 43 H 2.453220 6.811743 11.101068 6.152373 6.676739 44 H 8.044341 6.176454 6.755967 4.637006 3.129602 45 H 4.442048 8.712687 12.664821 7.040973 8.071761 46 H 4.895419 7.379560 10.105413 3.875956 5.879267 47 H 6.783431 10.855009 14.514985 8.490543 9.718251 48 H 7.107695 9.837686 12.361188 6.141181 8.011425 6 7 8 9 10 6 N 0.000000 7 N 5.127504 0.000000 8 N 6.974571 2.255207 0.000000 9 N 7.611387 10.683643 12.751646 0.000000 10 C 3.200740 2.981465 4.423501 10.326541 0.000000 11 C 2.490471 4.472251 5.863575 10.043050 1.558557 12 C 3.542942 2.429482 3.603141 10.337747 1.548945 13 C 4.650407 3.361974 4.201709 11.773987 1.536020 14 C 3.033262 5.406522 6.925699 10.123537 2.553373 15 C 1.296797 4.929698 6.484663 8.868315 2.546307 16 C 5.508257 4.199742 4.379281 12.879332 2.574754 17 C 5.473652 3.651656 4.517701 12.162336 2.547828 18 C 1.379047 6.023128 7.795224 6.865112 4.408483 19 C 6.841119 5.095146 4.850960 14.178268 3.864487 20 C 6.813196 4.640982 4.975634 13.519024 3.842108 21 C 6.042122 2.199896 1.322903 12.283988 3.533346 22 C 2.313749 6.499849 7.978140 7.767718 4.790067 23 C 7.379491 5.254578 5.111354 14.444940 4.328791 24 C 2.457353 6.731567 8.659762 5.389628 5.511428 25 C 6.437505 1.321988 1.355175 11.788126 4.084865 26 C 3.735588 7.966076 9.809821 4.831766 6.814767 27 C 2.838815 6.452300 8.555136 4.833234 5.539405 28 C 4.872913 8.810307 10.734134 3.509116 7.906565 29 C 4.221540 7.463658 9.596481 3.510561 6.832789 30 C 5.068342 8.587439 10.637937 2.595271 7.915571 31 C 6.469703 9.717091 11.783285 1.159827 9.236657 32 H 3.327570 4.962340 5.977447 10.938611 2.141267 33 H 2.953604 2.718889 4.199687 9.349362 2.163695 34 H 3.978858 3.304609 3.917323 10.979090 2.197513 35 H 2.804710 5.331899 7.108649 9.339626 2.827955 36 H 4.066927 5.511158 6.830777 11.085381 2.770616 37 H 3.275125 6.411628 7.883367 10.192962 3.500308 38 H 3.765299 1.996139 4.086646 9.639110 1.934734 39 H 5.243143 3.552166 4.839693 11.457858 2.711171 40 H 7.577115 5.915330 5.373678 15.021284 4.726319 41 H 7.552838 5.227854 5.582071 13.926118 4.710897 42 H 6.366217 3.227668 2.152016 12.879431 3.923541 43 H 3.356132 7.347539 8.724725 7.732913 5.806325 44 H 7.160549 2.101074 2.149841 11.988108 4.924123 45 H 4.091041 8.424258 10.120868 5.633837 7.123528 46 H 2.468028 5.638087 7.807845 5.651741 4.735011 47 H 5.836213 9.791411 11.655515 3.490587 8.895298 48 H 4.853903 7.547486 9.735226 3.492850 7.144980 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526252 2.528756 0.000000 14 C 1.532115 3.909992 3.078116 0.000000 15 C 1.507330 2.897076 3.869495 2.494697 0.000000 16 C 3.169947 3.087170 1.393689 3.847582 4.491767 17 C 3.562858 3.641477 1.394819 3.623484 4.909770 18 C 3.672238 4.402764 5.887659 4.292496 2.217508 19 C 4.449367 4.387758 2.448824 4.869627 5.830849 20 C 4.740694 4.801029 2.438337 4.686300 6.165438 21 C 4.828562 2.528758 3.455057 6.032559 5.410082 22 C 3.915560 4.544751 6.179273 4.770778 2.436449 23 C 5.074578 5.075573 2.792874 5.197098 6.527612 24 C 4.939419 5.511959 7.017435 5.350474 3.585204 25 C 5.612334 3.474294 4.081732 6.530769 6.170854 26 C 6.159590 6.691740 8.323205 6.587714 4.722711 27 C 5.221370 5.696015 7.002983 5.436115 4.123585 28 C 7.352500 7.803591 9.419781 7.672031 5.972103 29 C 6.582597 6.965215 8.270770 6.703733 5.508378 30 C 7.535454 7.923728 9.398113 7.723680 6.301570 31 C 8.916111 9.246789 10.699514 9.037531 7.718826 32 H 1.093567 2.823440 2.632574 2.150534 2.110572 33 H 2.842563 1.091703 3.462094 4.180635 2.622263 34 H 2.744911 1.089057 2.864845 4.224336 3.064503 35 H 2.166401 4.186601 3.544993 1.090471 2.752858 36 H 2.171145 4.246145 2.707714 1.092585 3.447078 37 H 2.163945 4.705921 4.019984 1.092507 2.726526 38 H 3.223697 2.422519 2.716314 3.776981 3.753589 39 H 3.747111 3.882964 2.129605 3.621566 4.933986 40 H 5.163913 5.067190 3.424239 5.653272 6.474369 41 H 5.620674 5.709988 3.422457 5.386036 7.020782 42 H 4.985396 2.864713 3.750295 6.271241 5.563165 43 H 4.950675 5.415578 7.178691 5.814334 3.496193 44 H 6.468057 4.457379 4.879942 7.254391 7.021529 45 H 6.339455 6.911429 8.605116 6.862632 4.847038 46 H 4.575697 5.048168 6.140502 4.718292 3.721256 47 H 8.288945 8.730171 10.411781 8.629158 6.866648 48 H 7.048923 7.364325 8.505940 7.056881 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627960 6.794396 0.000000 19 C 1.383786 2.782824 7.989656 0.000000 20 C 2.755758 1.390590 8.133058 2.424285 0.000000 21 C 3.503148 4.153056 6.830189 4.224712 4.786098 22 C 6.652378 7.277874 1.367467 8.007316 8.547400 23 C 2.365087 2.384346 8.633148 1.386048 1.385025 24 C 7.896792 7.766728 1.475716 9.250548 9.139634 25 C 4.675766 4.180484 7.306990 5.288279 4.842679 26 C 9.120803 9.131347 2.510309 10.486267 10.498655 27 C 8.067669 7.524270 2.483250 9.374598 8.902702 28 C 10.308920 10.119099 3.780646 11.667206 11.499411 29 C 9.385733 8.689213 3.762905 10.674526 10.056111 30 C 10.429287 9.923384 4.269877 11.754466 11.300964 31 C 11.776642 11.142511 5.705296 13.086853 12.509691 32 H 2.753430 3.844312 4.310442 3.981212 4.814139 33 H 4.137565 4.473238 3.609971 5.461309 5.725489 34 H 2.924515 4.163917 4.685033 4.205074 5.162260 35 H 4.573172 3.832837 4.106378 5.595538 4.991245 36 H 3.389163 2.998889 5.355539 4.175129 3.850420 37 H 4.567144 4.625695 4.322664 5.534451 5.580558 38 H 3.998038 2.878849 4.908516 5.047142 4.192687 39 H 3.350037 1.083006 6.583928 3.865787 2.146103 40 H 2.151686 3.865191 8.644949 1.082420 3.409506 41 H 3.838781 2.163384 8.899948 3.399324 1.083099 42 H 3.403236 4.637655 7.079703 4.051999 5.151413 43 H 7.569208 8.314966 2.211930 8.913798 9.571533 44 H 5.560397 4.719857 8.034845 6.055903 5.273254 45 H 9.259938 9.533224 2.740589 10.625840 10.873238 46 H 7.289237 6.552389 2.671270 8.554094 7.922551 47 H 11.249143 11.154626 4.655520 12.615045 12.532644 48 H 9.710402 8.759427 4.630188 10.945416 10.094119 21 22 23 24 25 21 C 0.000000 22 C 6.879709 0.000000 23 C 4.794286 8.841023 0.000000 24 C 7.831651 2.538568 9.780702 0.000000 25 C 2.090241 7.712187 5.337705 8.008291 0.000000 26 C 8.956296 3.033328 11.088178 1.400292 9.210049 27 C 7.899059 3.763340 9.717087 1.400087 7.713735 28 C 9.984823 4.413438 12.185817 2.421515 10.026685 29 C 9.045019 4.946594 10.946913 2.421522 8.666579 30 C 10.025965 5.209403 12.123478 2.794359 9.781367 31 C 11.256946 6.620917 13.394932 4.229802 10.860518 32 H 4.832052 4.222209 4.842527 5.693606 5.970141 33 H 3.240694 3.837329 6.111864 4.603643 3.883707 34 H 2.645460 4.506815 5.150963 5.941748 4.135716 35 H 6.340965 4.877887 5.741605 4.913151 6.511719 36 H 6.021111 5.792349 4.342334 6.410448 6.494738 37 H 6.910501 4.659008 5.957928 5.393353 7.551699 38 H 3.707485 5.653503 5.091706 5.580999 3.188973 39 H 4.605879 7.257935 3.369882 7.385683 4.197534 40 H 4.711252 8.512567 2.161110 9.970301 6.014889 41 H 5.593982 9.417496 2.143793 9.809663 5.321490 42 H 1.080347 6.925047 4.875392 8.200714 3.149627 43 H 7.618086 1.079845 9.810916 2.943215 8.516127 44 H 3.134324 8.550991 5.900630 8.600373 1.080344 45 H 9.173153 2.746516 11.342638 2.161853 9.651686 46 H 7.210061 4.023732 8.801613 2.145956 6.906216 47 H 10.885080 5.077512 13.182004 3.404453 10.988999 48 H 9.312367 5.884863 11.087679 3.404658 8.695685 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805047 6.145931 8.074120 7.524360 8.389761 33 H 5.744716 4.810667 6.817029 6.047963 6.947976 34 H 7.008000 6.345475 8.213982 7.654669 8.499784 35 H 6.208016 4.753263 7.158081 5.933567 7.041451 36 H 7.668594 6.415688 8.736039 7.653723 8.731091 37 H 6.494420 5.650613 7.607836 6.897244 7.785110 38 H 6.940092 5.166857 7.779496 6.241406 7.477357 39 H 8.778633 6.965443 9.658694 8.037788 9.330839 40 H 11.148097 10.201855 12.377749 11.529002 12.553610 41 H 11.191366 9.445594 12.119498 10.520495 11.815865 42 H 9.257158 8.434466 10.368199 9.638350 10.542277 43 H 2.931360 4.299555 4.260161 5.300618 5.284875 44 H 9.805606 8.155478 10.514836 8.988993 10.142696 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261722 3.316132 0.000000 34 H 9.863738 2.595883 1.778730 0.000000 35 H 8.290723 3.058536 4.274432 4.726635 0.000000 36 H 10.018359 2.494294 4.741458 4.533674 1.776111 37 H 9.103997 2.475911 4.896139 4.856740 1.774528 38 H 8.643483 4.034869 2.566636 3.477957 3.475484 39 H 10.481078 4.297670 4.508466 4.620050 3.511440 40 H 13.912668 4.513627 6.141317 4.679875 6.473354 41 H 12.961117 5.788867 6.573290 6.162826 5.545009 42 H 11.821697 4.754475 3.634858 2.541870 6.739254 43 H 6.625173 5.158060 4.668454 5.281196 5.936024 44 H 11.126443 6.907392 4.773588 5.187332 7.119404 45 H 4.584070 6.830943 6.002420 7.062381 6.641855 46 H 4.598855 5.583468 4.264750 5.810333 3.948686 47 H 2.674809 8.949364 7.732841 9.072789 8.159137 48 H 2.675666 8.055523 6.498012 8.157900 6.177755 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975353 4.812360 0.000000 39 H 3.135329 4.678203 2.401714 0.000000 40 H 4.986906 6.192093 6.023739 4.948128 0.000000 41 H 4.510839 6.278290 4.741084 2.495396 4.297308 42 H 6.247499 7.042243 4.523985 5.261236 4.306536 43 H 6.831424 5.626111 6.641839 8.315991 9.351569 44 H 7.182062 8.308155 3.713301 4.573621 6.813136 45 H 7.950697 6.658872 7.493786 9.290999 11.199988 46 H 5.620707 5.092366 4.207792 5.937782 9.433583 47 H 9.705387 8.495307 8.826157 10.719890 13.288423 48 H 7.922201 7.343370 6.295825 8.002699 11.857125 41 42 43 44 45 41 H 0.000000 42 H 6.049660 0.000000 43 H 10.460687 7.595424 0.000000 44 H 5.553277 4.165320 9.357875 0.000000 45 H 11.635339 9.351916 2.297308 10.328844 0.000000 46 H 8.421697 7.814538 4.764757 7.318296 4.294074 47 H 13.172898 11.221947 4.718014 11.487166 2.455936 48 H 10.455803 9.999471 6.316582 8.894845 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833370 0.0627953 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6011483224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5590094566 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 -0.000000 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.96D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-15 for 3450 3027. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000422 -0.000002786 -0.000001858 2 9 0.000000286 -0.000001941 -0.000000402 3 9 -0.000000277 0.000001562 0.000000139 4 8 -0.000000121 0.000001362 0.000000514 5 7 0.000000022 -0.000000737 0.000002508 6 7 -0.000000041 -0.000000378 -0.000001324 7 7 0.000000065 0.000000535 0.000003559 8 7 -0.000000053 -0.000000732 0.000004463 9 7 -0.000000243 0.000001707 -0.000000199 10 6 -0.000000107 0.000000193 0.000000114 11 6 -0.000000001 -0.000000340 -0.000001443 12 6 0.000000188 -0.000001059 0.000001177 13 6 -0.000000098 0.000000484 0.000000151 14 6 -0.000000155 0.000000969 -0.000002509 15 6 0.000000106 -0.000001033 -0.000001528 16 6 0.000000144 -0.000000425 -0.000000251 17 6 -0.000000241 0.000001861 0.000000378 18 6 0.000000236 -0.000001155 -0.000001323 19 6 0.000000007 -0.000000253 -0.000000136 20 6 -0.000000318 0.000002337 0.000000369 21 6 0.000000323 -0.000001528 0.000003316 22 6 0.000000319 -0.000002668 -0.000001688 23 6 -0.000000148 0.000001199 0.000000215 24 6 0.000000058 -0.000000607 -0.000001162 25 6 0.000000132 0.000000456 0.000004388 26 6 0.000000199 -0.000001395 -0.000001471 27 6 -0.000000085 0.000000769 -0.000000545 28 6 0.000000149 -0.000000821 -0.000001360 29 6 -0.000000151 0.000001429 -0.000000266 30 6 -0.000000074 0.000000575 -0.000000609 31 6 -0.000000276 0.000001130 -0.000000311 32 1 0.000000175 -0.000001138 -0.000001803 33 1 0.000000174 -0.000001210 0.000001328 34 1 0.000000309 -0.000002125 0.000000806 35 1 -0.000000306 0.000001765 -0.000002245 36 1 -0.000000217 0.000001394 -0.000002533 37 1 -0.000000096 0.000000577 -0.000003640 38 1 -0.000000199 0.000001476 0.000001485 39 1 -0.000000400 0.000002775 0.000000567 40 1 0.000000149 -0.000001042 -0.000000310 41 1 -0.000000491 0.000003412 0.000000595 42 1 0.000000329 -0.000002403 0.000002916 43 1 0.000000494 -0.000003515 -0.000001787 44 1 -0.000000139 0.000001335 0.000005287 45 1 0.000000352 -0.000002481 -0.000001984 46 1 -0.000000211 0.000001437 -0.000000270 47 1 0.000000177 -0.000001450 -0.000001522 48 1 -0.000000369 0.000002484 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005287 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000462 RMS 0.000000096 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= 4.96D-11 DEPred=-7.84D-12 R=-6.33D+00 Trust test=-6.33D+00 RLast= 4.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00303 0.00384 0.00511 0.00575 0.00672 Eigenvalues --- 0.01007 0.01240 0.01438 0.01577 0.01825 Eigenvalues --- 0.01854 0.02005 0.02092 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02229 0.02251 0.02261 0.02279 Eigenvalues --- 0.02284 0.02307 0.02434 0.02495 0.02516 Eigenvalues --- 0.02801 0.03180 0.03929 0.04453 0.05038 Eigenvalues --- 0.05396 0.05430 0.05615 0.05661 0.05727 Eigenvalues --- 0.05914 0.06196 0.06504 0.06692 0.08521 Eigenvalues --- 0.08559 0.09002 0.09449 0.11591 0.12699 Eigenvalues --- 0.14490 0.15387 0.15489 0.15875 0.15999 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16033 Eigenvalues --- 0.16056 0.16112 0.16176 0.16369 0.17344 Eigenvalues --- 0.18712 0.20460 0.21994 0.22107 0.22770 Eigenvalues --- 0.23079 0.23289 0.24086 0.24108 0.24429 Eigenvalues --- 0.24761 0.24925 0.24988 0.25119 0.25562 Eigenvalues --- 0.25851 0.26098 0.27094 0.27928 0.27972 Eigenvalues --- 0.29062 0.29730 0.30599 0.32011 0.32598 Eigenvalues --- 0.33054 0.33118 0.34057 0.34516 0.34557 Eigenvalues --- 0.34636 0.34681 0.34879 0.35082 0.35451 Eigenvalues --- 0.35487 0.35503 0.35583 0.35646 0.35714 Eigenvalues --- 0.35728 0.35924 0.36011 0.36090 0.36409 Eigenvalues --- 0.37126 0.40146 0.42220 0.42534 0.42804 Eigenvalues --- 0.43615 0.43726 0.44638 0.45969 0.46431 Eigenvalues --- 0.46726 0.47271 0.47556 0.47882 0.47931 Eigenvalues --- 0.48648 0.49154 0.50144 0.50725 0.51573 Eigenvalues --- 0.52586 0.53607 0.55190 0.56443 0.61267 Eigenvalues --- 0.64452 0.66820 1.27948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.85814964D-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= 3.02705301D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 0.00000 0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 -0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 0.00000 0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 0.00000 0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 -0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 -0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 0.00000 0.00000 1.87570 A3 2.09721 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 0.00000 0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 -0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 -0.00000 0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95993 0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87471 0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A22 1.89715 0.00000 0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A25 1.94837 -0.00000 0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 -0.00000 0.00000 0.00000 0.00000 1.90769 A27 2.14558 -0.00000 0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 0.00000 0.00000 0.00000 0.00000 2.10632 A29 2.03128 0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A31 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 -0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 -0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 -0.00000 0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18366 -0.00000 0.00000 -0.00000 -0.00000 2.18366 A39 2.08228 -0.00000 0.00000 0.00000 0.00000 2.08228 A40 2.04210 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2.11133 A59 2.25062 0.00000 0.00000 -0.00000 -0.00000 2.25062 A60 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 A61 2.08445 -0.00000 0.00000 -0.00000 -0.00000 2.08445 A62 2.13027 -0.00000 0.00000 -0.00000 -0.00000 2.13027 A63 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A64 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A65 2.07764 -0.00000 0.00000 0.00000 0.00000 2.07764 A66 2.00330 -0.00000 0.00000 -0.00000 -0.00000 2.00330 A67 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10725 -0.00000 0.00000 -0.00000 -0.00000 2.10725 A70 2.10143 0.00000 0.00000 -0.00000 -0.00000 2.10143 A71 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A72 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A73 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.09931 -0.00000 0.00000 0.00000 0.00000 2.09931 A75 2.08884 0.00000 0.00000 -0.00000 -0.00000 2.08884 A76 2.09973 -0.00000 0.00000 0.00000 0.00000 2.09973 A77 2.09460 0.00000 0.00000 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D120 -0.00525 -0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 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 0.000037 0.000004 NO Predicted change in Energy=-5.835710D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758890 -1.708894 2.595374 2 9 0 -3.549902 -0.981869 1.771366 3 9 0 -6.992977 -0.952869 -1.393273 4 8 0 -0.814887 0.231180 -1.270360 5 7 0 -2.111714 2.017691 0.699426 6 7 0 1.553702 -1.055955 0.250859 7 7 0 -1.843956 2.724644 -0.423022 8 7 0 -3.651457 3.571090 0.626943 9 7 0 8.626106 1.001766 -1.667493 10 6 0 -1.512628 -0.224624 -0.138019 11 6 0 -0.879759 -1.584686 0.284841 12 6 0 -1.359974 0.815563 0.999494 13 6 0 -2.998396 -0.432621 -0.467545 14 6 0 -0.817432 -2.562709 -0.892852 15 6 0 0.487347 -1.413750 0.896268 16 6 0 -3.943222 -0.796312 0.490266 17 6 0 -3.470648 -0.255246 -1.767943 18 6 0 2.655983 -0.987373 1.076719 19 6 0 -5.286859 -0.977070 0.213082 20 6 0 -4.810284 -0.426543 -2.099266 21 6 0 -3.195494 2.528513 1.301630 22 6 0 2.413463 -1.305283 2.384421 23 6 0 -5.696580 -0.784487 -1.096944 24 6 0 3.950452 -0.574594 0.500785 25 6 0 -2.794183 3.643726 -0.420102 26 6 0 5.148905 -0.723986 1.209452 27 6 0 3.985150 -0.018157 -0.783512 28 6 0 6.353257 -0.318272 0.657491 29 6 0 5.184364 0.389035 -1.346551 30 6 0 6.374158 0.241676 -0.625177 31 6 0 7.619602 0.661848 -1.202086 32 1 0 -1.533296 -2.001978 1.055973 33 1 0 -0.304788 1.077907 1.097342 34 1 0 -1.724115 0.427692 1.949758 35 1 0 -0.155907 -2.177051 -1.669241 36 1 0 -1.812412 -2.713225 -1.318414 37 1 0 -0.436381 -3.529190 -0.554789 38 1 0 -1.006714 1.179317 -1.369362 39 1 0 -2.756408 0.018047 -2.534803 40 1 0 -5.984392 -1.255937 0.992385 41 1 0 -5.164696 -0.286449 -3.113105 42 1 0 -3.603729 2.118372 2.213922 43 1 0 3.097941 -1.312043 3.219590 44 1 0 -2.863402 4.390510 -1.197705 45 1 0 5.150338 -1.171981 2.196959 46 1 0 3.058032 0.092351 -1.333308 47 1 0 7.277074 -0.438590 1.211690 48 1 0 5.203425 0.821635 -2.340395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446711 0.000000 3 F 8.750561 4.676596 0.000000 4 O 4.602669 4.266602 6.291730 0.000000 5 N 5.071728 3.494968 6.085256 2.958621 0.000000 6 N 2.560235 5.325805 8.703994 3.095325 4.804559 7 N 5.961693 4.632907 6.401398 2.827424 1.353280 8 N 7.155705 4.695685 5.976054 4.775028 2.188404 9 N 9.349482 12.806862 15.743301 9.480710 11.042427 10 C 3.851531 2.893035 5.669235 1.405986 2.467427 11 C 2.835342 3.114933 6.370768 2.391699 3.829714 12 C 3.661872 2.936381 6.370510 2.406420 1.449229 13 C 5.012738 2.370349 4.133316 2.419268 2.855181 14 C 3.921928 4.130799 6.401512 2.819279 5.019022 15 C 1.745798 4.153516 7.836431 3.015938 4.309136 16 C 5.232031 1.352905 3.587928 3.733902 3.364043 17 C 6.248250 3.613997 3.610243 2.745408 3.619510 18 C 2.534929 6.244643 9.960144 4.363552 5.648335 19 C 6.539263 2.333515 2.343459 4.864052 4.391659 20 C 7.395929 4.108375 2.353634 4.133144 4.592302 21 C 5.938565 3.559360 5.814069 4.190485 1.340958 22 C 1.716104 6.003511 10.142794 5.112766 5.861620 23 C 7.494053 3.588090 1.340451 4.989246 4.891872 24 C 3.982462 7.618107 11.112568 5.147298 6.596154 25 C 7.097039 5.173951 6.301239 4.035594 2.088803 26 C 4.707765 8.720750 12.419817 6.529060 7.777757 27 C 4.968321 8.014558 11.034707 4.831102 6.596630 28 C 6.081625 9.987674 13.517777 7.443171 8.781470 29 C 6.286883 9.374869 12.251143 6.001811 7.750567 30 C 6.760762 10.282385 13.442366 7.217946 8.770338 31 C 8.192099 11.674803 14.702766 8.445753 10.007625 32 H 2.776648 2.370466 6.075158 3.303775 4.076694 33 H 3.337929 3.902274 7.420180 2.565767 2.075213 34 H 3.338732 2.313479 6.390830 3.351786 2.059529 35 H 4.386681 4.978498 6.951281 2.528426 5.199195 36 H 4.789365 3.945023 5.471993 3.109162 5.151973 37 H 3.829580 4.646918 7.094324 3.846516 5.928548 38 H 5.213276 4.582870 6.354694 0.972400 2.490739 39 H 6.454329 4.491387 4.493804 2.326746 3.856740 40 H 6.945977 2.570733 2.607769 5.835693 5.079380 41 H 8.348590 5.191265 2.597027 4.752314 5.400477 42 H 5.816005 3.132131 5.825065 4.845550 2.128366 43 H 2.453221 6.811768 11.101087 6.152350 6.676740 44 H 8.044325 6.176497 6.755985 4.636994 3.129602 45 H 4.442052 8.712717 12.664828 7.040956 8.071803 46 H 4.895414 7.379548 10.105387 3.875917 5.879218 47 H 6.783434 10.855036 14.514981 8.490524 9.718286 48 H 7.107691 9.837679 12.361153 6.141147 8.011387 6 7 8 9 10 6 N 0.000000 7 N 5.127487 0.000000 8 N 6.974573 2.255207 0.000000 9 N 7.611386 10.683596 12.751644 0.000000 10 C 3.200737 2.981474 4.423483 10.326532 0.000000 11 C 2.490470 4.472256 5.863563 10.043048 1.558557 12 C 3.542957 2.429481 3.603140 10.337760 1.548944 13 C 4.650403 3.361999 4.201678 11.773971 1.536020 14 C 3.033259 5.406533 6.925675 10.123536 2.553373 15 C 1.296797 4.929686 6.484664 8.868314 2.546305 16 C 5.508258 4.199779 4.379270 12.879325 2.574753 17 C 5.473645 3.651669 4.517634 12.162303 2.547829 18 C 1.379048 6.023101 7.795235 6.865111 4.408480 19 C 6.841119 5.095184 4.850936 14.178256 3.864487 20 C 6.813190 4.640999 4.975556 13.518989 3.842108 21 C 6.042135 2.199896 1.322903 12.284009 3.533326 22 C 2.313750 6.499820 7.978158 7.767717 4.790064 23 C 7.379488 5.254606 5.111298 14.444915 4.328791 24 C 2.457352 6.731534 8.659771 5.389628 5.511424 25 C 6.437491 1.321988 1.355175 11.788085 4.084861 26 C 3.735584 7.966061 9.809861 4.831766 6.814768 27 C 2.838818 6.452239 8.555107 4.833233 5.539391 28 C 4.872911 8.810286 10.734169 3.509116 7.906564 29 C 4.221543 7.463595 9.596452 3.510560 6.832776 30 C 5.068342 8.587397 10.637940 2.595271 7.915564 31 C 6.469702 9.717047 11.783285 1.159827 9.236650 32 H 3.327570 4.962347 5.977438 10.938611 2.141268 33 H 2.953623 2.718876 4.199694 9.349385 2.163697 34 H 3.978888 3.304609 3.917326 10.979123 2.197512 35 H 2.804711 5.331903 7.108619 9.339627 2.827951 36 H 4.066926 5.511184 6.830748 11.085382 2.770620 37 H 3.275117 6.411636 7.883348 10.192956 3.500308 38 H 3.765273 1.996139 4.086622 9.639068 1.934736 39 H 5.243133 3.552163 4.839614 11.457817 2.711172 40 H 7.577117 5.915371 5.373670 15.021279 4.726319 41 H 7.552831 5.227862 5.581976 13.926073 4.710898 42 H 6.366244 3.227668 2.152016 12.879482 3.923514 43 H 3.356132 7.347504 8.724746 7.732911 5.806321 44 H 7.160525 2.101074 2.149842 11.988039 4.924123 45 H 4.091034 8.424259 10.120932 5.633838 7.123533 46 H 2.468036 5.638002 7.807781 5.651740 4.734989 47 H 5.836208 9.791401 11.655568 3.490589 8.895300 48 H 4.853908 7.547406 9.735170 3.492848 7.144962 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526254 2.528753 0.000000 14 C 1.532115 3.909994 3.078110 0.000000 15 C 1.507329 2.897083 3.869497 2.494696 0.000000 16 C 3.169943 3.087171 1.393688 3.847562 4.491772 17 C 3.562869 3.641467 1.394819 3.623496 4.909773 18 C 3.672237 4.402778 5.887657 4.292495 2.217508 19 C 4.449367 4.387756 2.448824 4.869611 5.830856 20 C 4.740705 4.801018 2.438337 4.686310 6.165443 21 C 4.828550 2.528758 3.455017 6.032535 5.410090 22 C 3.915560 4.544759 6.179277 4.770778 2.436449 23 C 5.074584 5.075565 2.792875 5.197096 6.527619 24 C 4.939418 5.511975 7.017428 5.350471 3.585203 25 C 5.612330 3.474293 4.081735 6.530763 6.170846 26 C 6.159586 6.691771 8.323204 6.587698 4.722709 27 C 5.221373 5.696012 7.002966 5.436129 4.123587 28 C 7.352496 7.803620 9.419777 7.672018 5.972101 29 C 6.582598 6.965214 8.270752 6.703745 5.508379 30 C 7.535453 7.923743 9.398101 7.723678 6.301569 31 C 8.916109 9.246803 10.699500 9.037530 7.718825 32 H 1.093567 2.823432 2.632585 2.150535 2.110573 33 H 2.842561 1.091703 3.462093 4.180642 2.622263 34 H 2.744914 1.089057 2.864836 4.224335 3.064525 35 H 2.166401 4.186606 3.544976 1.090471 2.752860 36 H 2.171145 4.246145 2.707710 1.092585 3.447078 37 H 2.163945 4.705922 4.019984 1.092507 2.726522 38 H 3.223696 2.422516 2.716324 3.776989 3.753570 39 H 3.747126 3.882952 2.129605 3.621592 4.933988 40 H 5.163910 5.067189 3.424239 5.653251 6.474376 41 H 5.620688 5.709974 3.422457 5.386054 7.020788 42 H 4.985379 2.864713 3.750235 6.271205 5.563183 43 H 4.950675 5.415583 7.178696 5.814336 3.496194 44 H 6.468055 4.457378 4.879954 7.254390 7.021515 45 H 6.339448 6.911470 8.605121 6.862605 4.847034 46 H 4.575703 5.048146 6.140477 4.718323 3.721259 47 H 8.288940 8.730208 10.411780 8.629138 6.866646 48 H 7.048927 7.364312 8.505915 7.056904 6.141199 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627967 6.794389 0.000000 19 C 1.383786 2.782825 7.989662 0.000000 20 C 2.755757 1.390590 8.133053 2.424285 0.000000 21 C 3.503123 4.152987 6.830214 4.224673 4.786021 22 C 6.652392 7.277875 1.367467 8.007333 8.547405 23 C 2.365087 2.384347 8.633150 1.386047 1.385025 24 C 7.896794 7.766713 1.475716 9.250549 9.139621 25 C 4.675788 4.180462 7.306974 5.288299 4.842658 26 C 9.120813 9.131336 2.510309 10.486275 10.498644 27 C 8.067659 7.524243 2.483249 9.374586 8.902676 28 C 10.308927 10.119081 3.780646 11.667211 11.499394 29 C 9.385721 8.689183 3.762904 10.674512 10.056079 30 C 10.429284 9.923359 4.269876 11.754460 11.300938 31 C 11.776637 11.142482 5.705296 13.086844 12.509659 32 H 2.753434 3.844334 4.310442 3.981222 4.814164 33 H 4.137564 4.473234 3.609983 5.461307 5.725483 34 H 2.924507 4.163903 4.685068 4.205062 5.162243 35 H 4.573146 3.832830 4.106380 5.595513 4.991235 36 H 3.389134 2.998914 5.355538 4.175104 3.850439 37 H 4.567132 4.625714 4.322657 5.534444 5.580578 38 H 3.998050 2.878856 4.908483 5.047155 4.192695 39 H 3.350037 1.083006 6.583915 3.865787 2.146103 40 H 2.151686 3.865191 8.644959 1.082420 3.409506 41 H 3.838781 2.163385 8.899940 3.399324 1.083099 42 H 3.403179 4.637567 7.079751 4.051919 5.151306 43 H 7.569225 8.314966 2.211930 8.913818 9.571539 44 H 5.560429 4.719848 8.034814 6.055937 5.273249 45 H 9.259955 9.533218 2.740588 10.625857 10.873234 46 H 7.289218 6.552357 2.671270 8.554074 7.922520 47 H 11.249154 11.154612 4.655520 12.615054 12.532629 48 H 9.710383 8.759390 4.630188 10.945393 10.094080 21 22 23 24 25 21 C 0.000000 22 C 6.879740 0.000000 23 C 4.794222 8.841036 0.000000 24 C 7.831677 2.538568 9.780696 0.000000 25 C 2.090242 7.712173 5.337705 8.008268 0.000000 26 C 8.956352 3.033332 11.088177 1.400292 9.210049 27 C 7.899050 3.763335 9.717067 1.400087 7.713677 28 C 9.984876 4.413441 12.185810 2.421514 10.026679 29 C 9.045012 4.946590 10.946890 2.421522 8.666518 30 C 10.025988 5.209402 12.123460 2.794359 9.781333 31 C 11.256968 6.620916 13.394911 4.229802 10.860479 32 H 4.832039 4.222210 4.842547 5.693606 5.970143 33 H 3.240705 3.837324 6.111859 4.603662 3.883703 34 H 2.645464 4.506848 5.150947 5.941785 4.135718 35 H 6.340939 4.877890 5.741586 4.913152 6.511705 36 H 6.021077 5.792349 4.342331 6.410447 6.494741 37 H 6.910482 4.659004 5.957937 5.393345 7.551695 38 H 3.707463 5.653470 5.091717 5.580962 3.188958 39 H 4.605807 7.257929 3.369883 7.385661 4.197492 40 H 4.711226 8.512588 2.161110 9.970307 6.014919 41 H 5.593894 9.417500 2.143793 9.809645 5.321454 42 H 1.080347 6.925105 4.875290 8.200765 3.149627 43 H 7.618121 1.079845 9.810931 2.943214 8.516110 44 H 3.134324 8.550964 5.900648 8.600332 1.080344 45 H 9.173232 2.746525 11.342644 2.161853 9.651707 46 H 7.210018 4.023725 8.801587 2.145956 6.906129 47 H 10.885149 5.077517 13.182000 3.404453 10.989007 48 H 9.312337 5.884858 11.087646 3.404658 8.695600 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805044 6.145933 8.074118 7.524362 8.389760 33 H 5.744751 4.810669 6.817063 6.047971 6.947998 34 H 7.008054 6.345491 8.214034 7.654686 8.499819 35 H 6.208003 4.753283 7.158070 5.933584 7.041453 36 H 7.668580 6.415703 8.736027 7.653737 8.731091 37 H 6.494392 5.650629 7.607812 6.897257 7.785103 38 H 6.940064 5.166804 7.779465 6.241354 7.477316 39 H 8.778612 6.965410 9.658667 8.037751 9.330805 40 H 11.148111 10.201847 12.377760 11.528992 12.553609 41 H 11.191349 9.445563 12.119474 10.520458 11.815831 42 H 9.257244 8.434480 10.368282 9.638368 10.542329 43 H 2.931368 4.299547 4.260166 5.300610 5.284872 44 H 9.805587 8.155401 10.514807 8.988909 10.142639 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261746 3.316117 0.000000 34 H 9.863772 2.595874 1.778730 0.000000 35 H 8.290725 3.058536 4.274448 4.726639 0.000000 36 H 10.018360 2.494292 4.741465 4.533664 1.776111 37 H 9.103991 2.475914 4.896141 4.856740 1.774527 38 H 8.643441 4.034870 2.566634 3.477954 3.475487 39 H 10.481040 4.297694 4.508461 4.620036 3.511447 40 H 13.912665 4.513632 6.141314 4.679865 6.473325 41 H 12.961077 5.788896 6.573282 6.162806 5.545006 42 H 11.821748 4.754453 3.634876 2.541875 6.739221 43 H 6.625171 5.158062 4.668443 5.281228 5.936029 44 H 11.126379 6.907398 4.773582 5.187333 7.119391 45 H 4.584071 6.830938 6.002462 7.062447 6.641830 46 H 4.598855 5.583473 4.264732 5.810327 3.948726 47 H 2.674809 8.949361 7.732883 9.072849 8.159119 48 H 2.675666 8.055527 6.498009 8.157905 6.177783 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975378 4.812364 0.000000 39 H 3.135375 4.678233 2.401715 0.000000 40 H 4.986872 6.192079 6.023752 4.948128 0.000000 41 H 4.510872 6.278320 4.741089 2.495396 4.297308 42 H 6.247443 7.042216 4.523962 5.261151 4.306469 43 H 6.831425 5.626110 6.641803 8.315984 9.351597 44 H 7.182075 8.308153 3.713289 4.573589 6.813181 45 H 7.950671 6.658828 7.493766 9.290984 11.200011 46 H 5.620739 5.092404 4.207725 5.937746 9.433565 47 H 9.705367 8.495272 8.826131 10.719865 13.288440 48 H 7.922225 7.343397 6.295766 8.002655 11.857106 41 42 43 44 45 41 H 0.000000 42 H 6.049546 0.000000 43 H 10.460690 7.595491 0.000000 44 H 5.553256 4.165320 9.357842 0.000000 45 H 11.635329 9.352026 2.297330 10.328846 0.000000 46 H 8.421663 7.814516 4.764746 7.318191 4.294074 47 H 13.172875 11.222050 4.718023 11.487151 2.455937 48 H 10.455757 9.999464 6.316571 8.894734 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833370 0.0627955 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6022478053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5601088524 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000002 0.000001 -0.000003 Rot= 1.000000 0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2273 1744. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1626 979. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000410 -0.000002936 -0.000001845 2 9 0.000000255 -0.000001906 -0.000000391 3 9 -0.000000129 0.000001510 0.000000182 4 8 -0.000000239 0.000001365 0.000000466 5 7 0.000000152 -0.000000709 0.000002544 6 7 0.000000126 -0.000000324 -0.000001320 7 7 -0.000000072 0.000000394 0.000003209 8 7 0.000000253 -0.000000554 0.000004721 9 7 -0.000000161 0.000001652 -0.000000149 10 6 0.000000134 0.000000057 0.000000002 11 6 0.000000079 -0.000000461 -0.000001651 12 6 0.000000149 -0.000001095 0.000001325 13 6 0.000000063 0.000000549 0.000000080 14 6 -0.000000208 0.000000925 -0.000002541 15 6 0.000000125 -0.000000768 -0.000001344 16 6 -0.000000050 -0.000000632 0.000000007 17 6 -0.000000344 0.000001982 0.000000291 18 6 0.000000109 -0.000001269 -0.000001413 19 6 0.000000047 -0.000000188 -0.000000126 20 6 -0.000000351 0.000002276 0.000000419 21 6 0.000000161 -0.000001284 0.000003343 22 6 0.000000386 -0.000002529 -0.000001695 23 6 -0.000000207 0.000001297 0.000000043 24 6 0.000000119 -0.000000601 -0.000001047 25 6 -0.000000096 0.000000380 0.000004421 26 6 0.000000165 -0.000001424 -0.000001493 27 6 -0.000000135 0.000000837 -0.000000550 28 6 0.000000078 -0.000000751 -0.000001210 29 6 -0.000000168 0.000001362 -0.000000323 30 6 -0.000000033 0.000000591 -0.000000658 31 6 -0.000000348 0.000001207 -0.000000374 32 1 0.000000098 -0.000001122 -0.000001855 33 1 0.000000164 -0.000001158 0.000001278 34 1 0.000000310 -0.000002137 0.000000925 35 1 -0.000000275 0.000001802 -0.000002220 36 1 -0.000000250 0.000001414 -0.000002567 37 1 -0.000000128 0.000000588 -0.000003641 38 1 -0.000000201 0.000001412 0.000001589 39 1 -0.000000410 0.000002683 0.000000502 40 1 0.000000147 -0.000001036 -0.000000330 41 1 -0.000000455 0.000003358 0.000000612 42 1 0.000000426 -0.000002355 0.000002910 43 1 0.000000509 -0.000003575 -0.000001814 44 1 -0.000000150 0.000001281 0.000005280 45 1 0.000000316 -0.000002445 -0.000001964 46 1 -0.000000202 0.000001340 -0.000000303 47 1 0.000000188 -0.000001401 -0.000001491 48 1 -0.000000356 0.000002396 0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005280 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000071 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -3.64D-12 DEPred=-5.84D-11 R= 6.23D-02 Trust test= 6.23D-02 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00303 0.00384 0.00511 0.00575 0.00672 Eigenvalues --- 0.01007 0.01240 0.01438 0.01577 0.01825 Eigenvalues --- 0.01854 0.02005 0.02092 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02229 0.02251 0.02261 0.02279 Eigenvalues --- 0.02284 0.02307 0.02434 0.02495 0.02516 Eigenvalues --- 0.02801 0.03180 0.03929 0.04453 0.05038 Eigenvalues --- 0.05396 0.05430 0.05615 0.05661 0.05727 Eigenvalues --- 0.05914 0.06196 0.06504 0.06692 0.08521 Eigenvalues --- 0.08559 0.09002 0.09449 0.11591 0.12699 Eigenvalues --- 0.14490 0.15387 0.15489 0.15875 0.15999 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16033 Eigenvalues --- 0.16056 0.16112 0.16176 0.16369 0.17344 Eigenvalues --- 0.18712 0.20460 0.21994 0.22107 0.22770 Eigenvalues --- 0.23079 0.23289 0.24086 0.24108 0.24429 Eigenvalues --- 0.24761 0.24925 0.24988 0.25119 0.25562 Eigenvalues --- 0.25851 0.26098 0.27094 0.27928 0.27972 Eigenvalues --- 0.29062 0.29730 0.30599 0.32011 0.32598 Eigenvalues --- 0.33054 0.33118 0.34057 0.34516 0.34557 Eigenvalues --- 0.34636 0.34681 0.34879 0.35082 0.35451 Eigenvalues --- 0.35487 0.35503 0.35583 0.35646 0.35714 Eigenvalues --- 0.35728 0.35924 0.36011 0.36090 0.36409 Eigenvalues --- 0.37126 0.40146 0.42220 0.42534 0.42804 Eigenvalues --- 0.43615 0.43726 0.44638 0.45969 0.46431 Eigenvalues --- 0.46726 0.47271 0.47556 0.47882 0.47931 Eigenvalues --- 0.48648 0.49154 0.50144 0.50725 0.51573 Eigenvalues --- 0.52586 0.53607 0.55190 0.56443 0.61267 Eigenvalues --- 0.64452 0.66820 1.27948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-9.35894753D-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= 3.02705318D-03 Quartic linear search produced a step of -0.52327. Iteration 1 RMS(Cart)= 0.00001882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 -0.00000 0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 0.00000 -0.00000 3.24297 R3 2.55662 0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 0.00000 2.65693 R6 1.83757 -0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 -0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 -0.00000 0.00000 -0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 0.00000 -0.00000 0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 -0.00000 0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 0.00000 -0.00000 0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 -0.00000 0.00000 2.04658 R32 2.58414 -0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 -0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61925 0.00000 0.00000 -0.00000 0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 -0.00000 0.00000 -0.00000 2.04061 R40 2.64617 -0.00000 0.00000 -0.00000 0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 -0.00000 -0.00000 0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 0.00000 -0.00000 2.61830 R44 2.04917 0.00000 -0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 -0.00000 0.00000 2.61912 R46 2.04757 0.00000 -0.00000 0.00000 -0.00000 2.04757 R47 2.64509 0.00000 0.00000 -0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 -0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 -0.00000 -0.00000 0.00000 -0.00000 1.56136 A2 1.87570 -0.00000 -0.00000 -0.00000 -0.00000 1.87569 A3 2.09720 0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 -0.00000 -0.00000 0.00000 0.00000 1.91070 A5 2.26821 -0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 -0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 0.00000 0.00000 1.79173 A8 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 0.00000 0.00000 -0.00000 0.00000 1.87538 A10 1.90163 -0.00000 -0.00000 0.00000 -0.00000 1.90163 A11 1.92960 -0.00000 -0.00000 0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 -0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 -0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 -0.00000 0.00000 1.92177 A15 1.94445 -0.00000 -0.00000 0.00000 0.00000 1.94445 A16 1.95992 -0.00000 0.00000 -0.00000 0.00000 1.95992 A17 1.85630 -0.00000 -0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 0.00000 -0.00000 0.00000 1.92548 A19 1.89944 -0.00000 -0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 0.00000 -0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 -0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.593650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758886 -1.708903 2.595364 2 9 0 -3.549897 -0.981859 1.771367 3 9 0 -6.992980 -0.952882 -1.393264 4 8 0 -0.814894 0.231185 -1.270371 5 7 0 -2.111716 2.017693 0.699425 6 7 0 1.553702 -1.055950 0.250854 7 7 0 -1.843981 2.724639 -0.423032 8 7 0 -3.651446 3.571106 0.626977 9 7 0 8.626116 1.001757 -1.667480 10 6 0 -1.512630 -0.224621 -0.138028 11 6 0 -0.879759 -1.584683 0.284828 12 6 0 -1.359971 0.815566 0.999485 13 6 0 -2.998399 -0.432620 -0.467548 14 6 0 -0.817429 -2.562701 -0.892869 15 6 0 0.487346 -1.413748 0.896259 16 6 0 -3.943222 -0.796307 0.490267 17 6 0 -3.470654 -0.255253 -1.767946 18 6 0 2.655982 -0.987373 1.076717 19 6 0 -5.286858 -0.977070 0.213088 20 6 0 -4.810290 -0.426555 -2.099264 21 6 0 -3.195474 2.528528 1.301656 22 6 0 2.413459 -1.305292 2.384416 23 6 0 -5.696583 -0.784496 -1.096938 24 6 0 3.950452 -0.574594 0.500786 25 6 0 -2.794200 3.643729 -0.420091 26 6 0 5.148901 -0.723967 1.209466 27 6 0 3.985158 -0.018178 -0.783519 28 6 0 6.353255 -0.318253 0.657508 29 6 0 5.184374 0.389011 -1.346556 30 6 0 6.374163 0.241672 -0.625169 31 6 0 7.619609 0.661841 -1.202076 32 1 0 -1.533297 -2.001979 1.055957 33 1 0 -0.304785 1.077912 1.097327 34 1 0 -1.724104 0.427693 1.949752 35 1 0 -0.155899 -2.177042 -1.669253 36 1 0 -1.812407 -2.713214 -1.318436 37 1 0 -0.436381 -3.529184 -0.554808 38 1 0 -1.006730 1.179320 -1.369375 39 1 0 -2.756417 0.018036 -2.534809 40 1 0 -5.984389 -1.255935 0.992394 41 1 0 -5.164705 -0.286469 -3.113104 42 1 0 -3.603689 2.118394 2.213961 43 1 0 3.097936 -1.312059 3.219586 44 1 0 -2.863433 4.390510 -1.197696 45 1 0 5.150329 -1.171943 2.196981 46 1 0 3.058044 0.092314 -1.333326 47 1 0 7.277068 -0.438556 1.211717 48 1 0 5.203441 0.821593 -2.340407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446704 0.000000 3 F 8.750551 4.676596 0.000000 4 O 4.602676 4.266602 6.291730 0.000000 5 N 5.071731 3.494958 6.085261 2.958623 0.000000 6 N 2.560235 5.325803 8.703995 3.095333 4.804558 7 N 5.961705 4.632889 6.401383 2.827422 1.353280 8 N 7.155702 4.695682 5.976094 4.775043 2.188404 9 N 9.349482 12.806861 15.743315 9.480725 11.042436 10 C 3.851533 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114937 6.370764 2.391699 3.829715 12 C 3.661875 2.936378 6.370514 2.406420 1.449229 13 C 5.012735 2.370349 4.133316 2.419268 2.855182 14 C 3.921927 4.130811 6.401511 2.819276 5.019023 15 C 1.745798 4.153514 7.836427 3.015944 4.309136 16 C 5.232025 1.352905 3.587928 3.733902 3.364039 17 C 6.248246 3.613997 3.610243 2.745408 3.619519 18 C 2.534929 6.244638 9.960144 4.363563 5.648337 19 C 6.539254 2.333515 2.343459 4.864052 4.391658 20 C 7.395923 4.108375 2.353634 4.133144 4.592310 21 C 5.938558 3.559363 5.814109 4.190498 1.340958 22 C 1.716104 6.003503 10.142788 5.112777 5.861623 23 C 7.494045 3.588090 1.340451 4.989246 4.891876 24 C 3.982462 7.618102 11.112571 5.147310 6.596157 25 C 7.097046 5.173938 6.301243 4.035602 2.088803 26 C 4.707764 8.720741 12.419818 6.529070 7.777750 27 C 4.968323 8.014561 11.034717 4.831118 6.596648 28 C 6.081624 9.987666 13.517781 7.443182 8.781465 29 C 6.286884 9.374872 12.251156 6.001827 7.750585 30 C 6.760763 10.282383 13.442375 7.217959 8.770345 31 C 8.192100 11.674801 14.702777 8.445766 10.007634 32 H 2.776648 2.370471 6.075148 3.303774 4.076695 33 H 3.337940 3.902273 7.420183 2.565765 2.075214 34 H 3.338727 2.313477 6.390837 3.351786 2.059529 35 H 4.386678 4.978509 6.951289 2.528426 5.199197 36 H 4.789365 3.945041 5.471993 3.109152 5.151973 37 H 3.829578 4.646928 7.094317 3.846515 5.928549 38 H 5.213289 4.582865 6.354687 0.972400 2.490742 39 H 6.454328 4.491387 4.493804 2.326747 3.856753 40 H 6.945967 2.570733 2.607769 5.835693 5.079377 41 H 8.348584 5.191265 2.597027 4.752314 5.400489 42 H 5.815989 3.132148 5.825127 4.845565 2.128366 43 H 2.453221 6.811759 11.101080 6.152362 6.676746 44 H 8.044335 6.176481 6.755979 4.637001 3.129602 45 H 4.442050 8.712704 12.664826 7.040965 8.071787 46 H 4.895417 7.379556 10.105400 3.875938 5.879249 47 H 6.783433 10.855025 14.514983 8.490534 9.718275 48 H 7.107694 9.837685 12.361170 6.141165 8.011414 6 7 8 9 10 6 N 0.000000 7 N 5.127497 0.000000 8 N 6.974574 2.255207 0.000000 9 N 7.611386 10.683628 12.751652 0.000000 10 C 3.200739 2.981469 4.423496 10.326538 0.000000 11 C 2.490471 4.472253 5.863572 10.043049 1.558557 12 C 3.542952 2.429482 3.603141 10.337761 1.548945 13 C 4.650405 3.361985 4.201700 11.773980 1.536020 14 C 3.033260 5.406526 6.925690 10.123533 2.553373 15 C 1.296797 4.929692 6.484666 8.868314 2.546306 16 C 5.508258 4.199761 4.379284 12.879331 2.574754 17 C 5.473648 3.651659 4.517673 12.162319 2.547829 18 C 1.379048 6.023118 7.795233 6.865111 4.408483 19 C 6.841119 5.095165 4.850958 14.178263 3.864487 20 C 6.813193 4.640988 4.975601 13.519006 3.842108 21 C 6.042131 2.199896 1.322903 12.284006 3.533339 22 C 2.313750 6.499839 7.978153 7.767718 4.790067 23 C 7.379490 5.254590 5.111334 14.444927 4.328791 24 C 2.457353 6.731556 8.659770 5.389628 5.511428 25 C 6.437500 1.321988 1.355175 11.788113 4.084864 26 C 3.735586 7.966074 9.809845 4.831766 6.814769 27 C 2.838816 6.452276 8.555127 4.833233 5.539400 28 C 4.872912 8.810303 10.734156 3.509116 7.906566 29 C 4.221541 7.463634 9.596473 3.510561 6.832785 30 C 5.068342 8.587426 10.637944 2.595271 7.915570 31 C 6.469702 9.717077 11.783291 1.159827 9.236656 32 H 3.327570 4.962343 5.977446 10.938610 2.141267 33 H 2.953617 2.718883 4.199689 9.349383 2.163696 34 H 3.978877 3.304609 3.917325 10.979115 2.197512 35 H 2.804709 5.331900 7.108638 9.339622 2.827953 36 H 4.066926 5.511169 6.830767 11.085377 2.770618 37 H 3.275120 6.411631 7.883361 10.192954 3.500308 38 H 3.765287 1.996137 4.086635 9.639093 1.934735 39 H 5.243138 3.552160 4.839658 11.457837 2.711172 40 H 7.577116 5.915351 5.373684 15.021283 4.726319 41 H 7.552834 5.227854 5.582029 13.926094 4.710898 42 H 6.366233 3.227668 2.152016 12.879464 3.923531 43 H 3.356132 7.347527 8.724740 7.732912 5.806325 44 H 7.160538 2.101074 2.149842 11.988081 4.924124 45 H 4.091038 8.424263 10.120903 5.633837 7.123532 46 H 2.468032 5.638051 7.807819 5.651741 4.735002 47 H 5.836211 9.791412 11.655546 3.490588 8.895301 48 H 4.853905 7.547454 9.735205 3.492849 7.144973 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909993 3.078113 0.000000 15 C 1.507329 2.897081 3.869496 2.494696 0.000000 16 C 3.169944 3.087171 1.393689 3.847570 4.491769 17 C 3.562864 3.641471 1.394819 3.623490 4.909772 18 C 3.672238 4.402776 5.887659 4.292494 2.217508 19 C 4.449367 4.387757 2.448824 4.869617 5.830853 20 C 4.740700 4.801023 2.438337 4.686305 6.165441 21 C 4.828559 2.528758 3.455043 6.032550 5.410088 22 C 3.915560 4.544760 6.179276 4.770776 2.436449 23 C 5.074581 5.075568 2.792874 5.197096 6.527616 24 C 4.939419 5.511973 7.017433 5.350471 3.585203 25 C 5.612333 3.474294 4.081736 6.530768 6.170851 26 C 6.159588 6.691761 8.323206 6.587704 4.722710 27 C 5.221371 5.696020 7.002976 5.436119 4.123586 28 C 7.352498 7.803611 9.419780 7.672022 5.972102 29 C 6.582597 6.965222 8.270762 6.703736 5.508378 30 C 7.535453 7.923742 9.398108 7.723676 6.301569 31 C 8.916109 9.246803 10.699508 9.037527 7.718825 32 H 1.093567 2.823436 2.632580 2.150534 2.110573 33 H 2.842562 1.091703 3.462093 4.180640 2.622264 34 H 2.744913 1.089057 2.864839 4.224336 3.064517 35 H 2.166401 4.186604 3.544984 1.090471 2.752859 36 H 2.171145 4.246145 2.707711 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223696 2.422518 2.716319 3.776985 3.753580 39 H 3.747120 3.882957 2.129605 3.621581 4.933987 40 H 5.163911 5.067189 3.424239 5.653259 6.474373 41 H 5.620682 5.709980 3.422457 5.386046 7.020785 42 H 4.985391 2.864713 3.750272 6.271228 5.563176 43 H 4.950675 5.415586 7.178695 5.814333 3.496194 44 H 6.468057 4.457379 4.879950 7.254392 7.021522 45 H 6.339451 6.911454 8.605119 6.862617 4.847036 46 H 4.575700 5.048164 6.140490 4.718304 3.721257 47 H 8.288942 8.730196 10.411781 8.629146 6.866647 48 H 7.048924 7.364326 8.505929 7.056889 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627965 6.794393 0.000000 19 C 1.383786 2.782825 7.989660 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503143 4.153026 6.830205 4.224700 4.786064 22 C 6.652387 7.277876 1.367467 8.007327 8.547404 23 C 2.365087 2.384347 8.633150 1.386047 1.385025 24 C 7.896794 7.766720 1.475716 9.250550 9.139628 25 C 4.675781 4.180475 7.306985 5.288294 4.842670 26 C 9.120810 9.131342 2.510309 10.486272 10.498649 27 C 8.067665 7.524257 2.483249 9.374593 8.902689 28 C 10.308925 10.119090 3.780646 11.667210 11.499403 29 C 9.385729 8.689198 3.762904 10.674520 10.056094 30 C 10.429287 9.923372 4.269876 11.754464 11.300951 31 C 11.776641 11.142496 5.705296 13.086849 12.509674 32 H 2.753432 3.844324 4.310442 3.981217 4.814153 33 H 4.137564 4.473236 3.609982 5.461308 5.725486 34 H 2.924509 4.163908 4.685057 4.205066 5.162250 35 H 4.573158 3.832834 4.106377 5.595524 4.991240 36 H 3.389146 2.998902 5.355537 4.175114 3.850430 37 H 4.567136 4.625705 4.322659 5.534445 5.580568 38 H 3.998044 2.878851 4.908501 5.047148 4.192689 39 H 3.350037 1.083006 6.583922 3.865787 2.146103 40 H 2.151686 3.865191 8.644955 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403218 4.637616 7.079731 4.051969 5.151366 43 H 7.569219 8.314968 2.211930 8.913811 9.571538 44 H 5.560417 4.719854 8.034832 6.055924 5.273253 45 H 9.259948 9.533222 2.740589 10.625850 10.873236 46 H 7.289229 6.552373 2.671270 8.554085 7.922535 47 H 11.249150 11.154619 4.655520 12.615051 12.532637 48 H 9.710394 8.759408 4.630188 10.945405 10.094099 21 22 23 24 25 21 C 0.000000 22 C 6.879729 0.000000 23 C 4.794260 8.841031 0.000000 24 C 7.831668 2.538568 9.780699 0.000000 25 C 2.090242 7.712184 5.337708 8.008283 0.000000 26 C 8.956329 3.033330 11.088178 1.400292 9.210053 27 C 7.899060 3.763338 9.717077 1.400087 7.713711 28 C 9.984855 4.413439 12.185814 2.421514 10.026687 29 C 9.045022 4.946593 10.946902 2.421522 8.666555 30 C 10.025983 5.209403 12.123469 2.794359 9.781356 31 C 11.256963 6.620917 13.394921 4.229802 10.860505 32 H 4.832049 4.222210 4.842538 5.693606 5.970143 33 H 3.240698 3.837331 6.111861 4.603660 3.883705 34 H 2.645462 4.506839 5.150953 5.941774 4.135717 35 H 6.340955 4.877887 5.741595 4.913149 6.511713 36 H 6.021098 5.792348 4.342331 6.410445 6.494741 37 H 6.910495 4.659004 5.957932 5.393347 7.551698 38 H 3.707475 5.653489 5.091710 5.580984 3.188965 39 H 4.605846 7.257933 3.369882 7.385672 4.197513 40 H 4.711248 8.512580 2.161110 9.970305 6.014909 41 H 5.593942 9.417499 2.143793 9.809654 5.321472 42 H 1.080347 6.925081 4.875349 8.200744 3.149627 43 H 7.618109 1.079845 9.810926 2.943215 8.516123 44 H 3.134324 8.550980 5.900642 8.600356 1.080344 45 H 9.173196 2.746520 11.342642 2.161853 9.651700 46 H 7.210046 4.023729 8.801600 2.145956 6.906179 47 H 10.885120 5.077514 13.182003 3.404453 10.989008 48 H 9.312359 5.884861 11.087662 3.404658 8.695650 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805046 6.145932 8.074119 7.524360 8.389760 33 H 5.744740 4.810677 6.817053 6.047976 6.947996 34 H 7.008034 6.345491 8.214016 7.654686 8.499810 35 H 6.208007 4.753269 7.158072 5.933572 7.041448 36 H 7.668585 6.415692 8.736030 7.653726 8.731088 37 H 6.494404 5.650617 7.607821 6.897246 7.785102 38 H 6.940080 5.166834 7.779483 6.241385 7.477340 39 H 8.778623 6.965426 9.658680 8.037769 9.330822 40 H 11.148106 10.201852 12.377757 11.528998 12.553611 41 H 11.191357 9.445578 12.119485 10.520475 11.815847 42 H 9.257205 8.434479 10.368246 9.638366 10.542309 43 H 2.931364 4.299552 4.260164 5.300615 5.284874 44 H 9.805600 8.155444 10.514826 8.988957 10.142673 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261743 3.316124 0.000000 34 H 9.863763 2.595878 1.778730 0.000000 35 H 8.290720 3.058536 4.274442 4.726638 0.000000 36 H 10.018356 2.494293 4.741462 4.533668 1.776111 37 H 9.103989 2.475912 4.896141 4.856740 1.774528 38 H 8.643466 4.034869 2.566638 3.477956 3.475486 39 H 10.481058 4.297683 4.508464 4.620041 3.511445 40 H 13.912668 4.513629 6.141315 4.679868 6.473338 41 H 12.961096 5.788883 6.573285 6.162814 5.545008 42 H 11.821729 4.754468 3.634864 2.541872 6.739242 43 H 6.625173 5.158061 4.668454 5.281220 5.936024 44 H 11.126417 6.907396 4.773585 5.187333 7.119399 45 H 4.584070 6.830941 6.002446 7.062421 6.641841 46 H 4.598855 5.583470 4.264750 5.810337 3.948702 47 H 2.674809 8.949362 7.732869 9.072827 8.159125 48 H 2.675666 8.055524 6.498021 8.157911 6.177765 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975365 4.812362 0.000000 39 H 3.135354 4.678220 2.401712 0.000000 40 H 4.986886 6.192083 6.023745 4.948128 0.000000 41 H 4.510857 6.278306 4.741084 2.495396 4.297308 42 H 6.247476 7.042234 4.523975 5.261197 4.306514 43 H 6.831423 5.626107 6.641824 8.315989 9.351586 44 H 7.182070 8.308155 3.713295 4.573604 6.813164 45 H 7.950683 6.658848 7.493778 9.290992 11.200002 46 H 5.620720 5.092381 4.207763 5.937763 9.433575 47 H 9.705375 8.495286 8.826147 10.719877 13.288434 48 H 7.922209 7.343379 6.295800 8.002676 11.857117 41 42 43 44 45 41 H 0.000000 42 H 6.049608 0.000000 43 H 10.460690 7.595463 0.000000 44 H 5.553267 4.165320 9.357863 0.000000 45 H 11.635334 9.351975 2.297318 10.328848 0.000000 46 H 8.421679 7.814533 4.764752 7.318249 4.294074 47 H 13.172886 11.222004 4.718018 11.487163 2.455936 48 H 10.455778 9.999475 6.316577 8.894797 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833367 0.0627954 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6012798900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5591410037 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2129 1018. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2901 1143. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000395 -0.000002801 -0.000001866 2 9 0.000000263 -0.000001906 -0.000000406 3 9 -0.000000249 0.000001555 0.000000155 4 8 -0.000000226 0.000001376 0.000000488 5 7 0.000000305 -0.000000812 0.000002630 6 7 0.000000070 -0.000000376 -0.000001274 7 7 0.000000062 0.000000542 0.000003604 8 7 0.000000043 -0.000000677 0.000004312 9 7 -0.000000366 0.000001648 -0.000000124 10 6 -0.000000100 0.000000098 0.000000139 11 6 0.000000008 -0.000000270 -0.000001477 12 6 0.000000113 -0.000001030 0.000001190 13 6 -0.000000137 0.000000445 0.000000064 14 6 -0.000000176 0.000000949 -0.000002526 15 6 0.000000114 -0.000001073 -0.000001510 16 6 0.000000129 -0.000000501 -0.000000277 17 6 -0.000000178 0.000001964 0.000000522 18 6 0.000000193 -0.000001252 -0.000001341 19 6 0.000000084 -0.000000204 -0.000000093 20 6 -0.000000331 0.000002301 0.000000358 21 6 0.000000275 -0.000001506 0.000003196 22 6 0.000000362 -0.000002560 -0.000001729 23 6 -0.000000199 0.000001186 0.000000178 24 6 0.000000048 -0.000000592 -0.000001176 25 6 -0.000000113 0.000000524 0.000004490 26 6 0.000000144 -0.000001442 -0.000001536 27 6 -0.000000159 0.000000821 -0.000000460 28 6 0.000000114 -0.000000900 -0.000001108 29 6 -0.000000425 0.000001413 -0.000000349 30 6 -0.000000206 0.000000511 -0.000000509 31 6 0.000000264 0.000001334 -0.000000563 32 1 0.000000180 -0.000001130 -0.000001828 33 1 0.000000168 -0.000001229 0.000001282 34 1 0.000000342 -0.000002073 0.000000801 35 1 -0.000000279 0.000001782 -0.000002237 36 1 -0.000000227 0.000001406 -0.000002540 37 1 -0.000000102 0.000000568 -0.000003649 38 1 -0.000000153 0.000001456 0.000001524 39 1 -0.000000414 0.000002743 0.000000532 40 1 0.000000140 -0.000001045 -0.000000330 41 1 -0.000000501 0.000003405 0.000000570 42 1 0.000000314 -0.000002426 0.000002979 43 1 0.000000480 -0.000003511 -0.000001802 44 1 -0.000000127 0.000001298 0.000005310 45 1 0.000000348 -0.000002499 -0.000001980 46 1 -0.000000182 0.000001426 -0.000000253 47 1 0.000000223 -0.000001452 -0.000001537 48 1 -0.000000331 0.000002516 0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005310 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000097 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= -2.27D-12 DEPred=-2.59D-11 R= 8.77D-02 Trust test= 8.77D-02 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00303 0.00384 0.00511 0.00575 0.00672 Eigenvalues --- 0.01007 0.01240 0.01438 0.01577 0.01825 Eigenvalues --- 0.01854 0.02005 0.02092 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02229 0.02251 0.02261 0.02279 Eigenvalues --- 0.02284 0.02307 0.02434 0.02495 0.02516 Eigenvalues --- 0.02801 0.03180 0.03929 0.04453 0.05038 Eigenvalues --- 0.05396 0.05430 0.05615 0.05661 0.05727 Eigenvalues --- 0.05914 0.06196 0.06504 0.06692 0.08521 Eigenvalues --- 0.08559 0.09002 0.09449 0.11591 0.12699 Eigenvalues --- 0.14490 0.15387 0.15489 0.15875 0.15999 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16033 Eigenvalues --- 0.16056 0.16112 0.16176 0.16369 0.17344 Eigenvalues --- 0.18712 0.20460 0.21994 0.22107 0.22770 Eigenvalues --- 0.23079 0.23289 0.24086 0.24108 0.24429 Eigenvalues --- 0.24761 0.24925 0.24988 0.25119 0.25562 Eigenvalues --- 0.25851 0.26098 0.27094 0.27928 0.27972 Eigenvalues --- 0.29062 0.29730 0.30599 0.32011 0.32598 Eigenvalues --- 0.33054 0.33118 0.34057 0.34516 0.34557 Eigenvalues --- 0.34636 0.34681 0.34879 0.35082 0.35451 Eigenvalues --- 0.35487 0.35503 0.35583 0.35646 0.35714 Eigenvalues --- 0.35728 0.35924 0.36011 0.36090 0.36409 Eigenvalues --- 0.37126 0.40146 0.42220 0.42534 0.42804 Eigenvalues --- 0.43615 0.43726 0.44638 0.45969 0.46431 Eigenvalues --- 0.46726 0.47271 0.47556 0.47882 0.47931 Eigenvalues --- 0.48648 0.49154 0.50144 0.50725 0.51573 Eigenvalues --- 0.52586 0.53607 0.55190 0.56443 0.61267 Eigenvalues --- 0.64452 0.66820 1.27948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.90632687D-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= 3.02705306D-03 Quartic linear search produced a step of -0.41849. Iteration 1 RMS(Cart)= 0.00000984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 -0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 -0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 -0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 -0.00000 -0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 0.00000 0.00000 2.90266 R19 2.89528 -0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 -0.00000 0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 0.00000 0.00000 -0.00000 0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 -0.00000 0.00000 0.00000 2.61925 R35 2.04548 0.00000 -0.00000 0.00000 0.00000 2.04548 R36 2.61732 0.00000 0.00000 -0.00000 0.00000 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 0.00000 -0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 -0.00000 -0.00000 0.00000 0.00000 2.61912 R46 2.04757 -0.00000 0.00000 -0.00000 0.00000 2.04757 R47 2.64509 0.00000 -0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 -0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 -0.00000 0.00000 1.87569 A3 2.09721 0.00000 -0.00000 0.00000 -0.00000 2.09721 A4 1.91070 -0.00000 -0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 0.00000 -0.00000 0.00000 -0.00000 2.26821 A6 1.95297 0.00000 -0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 0.00000 -0.00000 0.00000 0.00000 1.79173 A8 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 -0.00000 -0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 0.00000 -0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 0.00000 -0.00000 0.00000 1.91008 A14 1.92177 -0.00000 -0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 -0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 0.00000 -0.00000 0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 0.00000 -0.00000 0.00000 1.85630 A18 1.92548 -0.00000 -0.00000 0.00000 -0.00000 1.92548 A19 1.89944 0.00000 0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 -0.00000 -0.00000 -0.00000 -0.00000 1.93250 A22 1.89715 0.00000 -0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A25 1.94837 -0.00000 -0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 -0.00000 0.00000 0.00000 0.00000 1.90769 A27 2.14558 -0.00000 -0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 0.00000 0.00000 0.00000 0.00000 2.10632 A29 2.03128 0.00000 -0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 0.00000 0.00000 -0.00000 0.00000 1.92431 A31 1.92868 -0.00000 -0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 -0.00000 0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 -0.00000 -0.00000 0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 -0.00000 0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18366 -0.00000 -0.00000 -0.00000 -0.00000 2.18366 A39 2.08228 -0.00000 -0.00000 0.00000 0.00000 2.08228 A40 2.04210 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13251 -0.00000 -0.00000 0.00000 0.00000 2.13251 A43 2.05890 0.00000 0.00000 0.00000 0.00000 2.05890 A44 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A45 2.00355 -0.00000 0.00000 0.00000 0.00000 2.00355 A46 2.07296 -0.00000 -0.00000 0.00000 -0.00000 2.07296 A47 2.20659 0.00000 -0.00000 -0.00000 -0.00000 2.20659 A48 2.04676 -0.00000 -0.00000 0.00000 -0.00000 2.04676 A49 2.11199 0.00000 -0.00000 0.00000 0.00000 2.11199 A50 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A51 2.06676 -0.00000 0.00000 -0.00000 0.00000 2.06676 A52 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A53 2.09606 -0.00000 -0.00000 0.00000 -0.00000 2.09606 A54 1.92810 0.00000 -0.00000 0.00000 0.00000 1.92810 A55 2.14125 0.00000 0.00000 -0.00000 0.00000 2.14125 A56 2.21382 -0.00000 -0.00000 -0.00000 -0.00000 2.21382 A57 1.92114 -0.00000 -0.00000 -0.00000 -0.00000 1.92114 A58 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A59 2.25062 0.00000 -0.00000 -0.00000 -0.00000 2.25062 A60 2.06846 0.00000 0.00000 -0.00000 0.00000 2.06846 A61 2.08445 0.00000 -0.00000 0.00000 0.00000 2.08445 A62 2.13027 -0.00000 -0.00000 -0.00000 -0.00000 2.13027 A63 2.12162 0.00000 -0.00000 -0.00000 -0.00000 2.12162 A64 2.08392 -0.00000 -0.00000 -0.00000 -0.00000 2.08392 A65 2.07764 0.00000 0.00000 0.00000 0.00000 2.07764 A66 2.00330 -0.00000 -0.00000 -0.00000 -0.00000 2.00330 A67 2.12355 0.00000 0.00000 -0.00000 -0.00000 2.12355 A68 2.15632 0.00000 -0.00000 0.00000 0.00000 2.15632 A69 2.10725 0.00000 -0.00000 -0.00000 -0.00000 2.10725 A70 2.10143 -0.00000 -0.00000 -0.00000 -0.00000 2.10143 A71 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A72 2.10697 0.00000 -0.00000 -0.00000 -0.00000 2.10697 A73 2.07690 -0.00000 -0.00000 0.00000 0.00000 2.07690 A74 2.09931 -0.00000 0.00000 -0.00000 0.00000 2.09931 A75 2.08884 -0.00000 -0.00000 -0.00000 -0.00000 2.08884 A76 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A77 2.09460 -0.00000 -0.00000 -0.00000 -0.00000 2.09460 A78 2.08907 -0.00000 -0.00000 -0.00000 -0.00000 2.08907 A79 2.10003 0.00000 0.00000 0.00000 0.00000 2.10004 A80 2.09408 -0.00000 -0.00000 -0.00000 -0.00000 2.09408 A81 2.09658 -0.00000 0.00000 0.00000 0.00000 2.09658 A82 2.09249 0.00000 0.00000 -0.00000 0.00000 2.09249 A83 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A84 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 A85 3.14089 0.00000 -0.00000 0.00000 -0.00000 3.14089 D1 0.00687 -0.00000 -0.00000 0.00000 -0.00000 0.00687 D2 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D3 -0.00551 0.00000 0.00000 -0.00000 -0.00000 -0.00551 D4 3.12241 0.00000 -0.00000 0.00000 -0.00000 3.12241 D5 -2.83878 -0.00000 0.00000 -0.00000 0.00000 -2.83877 D6 -0.75326 0.00000 0.00000 0.00000 0.00000 -0.75325 D7 1.36095 -0.00000 0.00000 -0.00000 0.00000 1.36095 D8 3.03683 -0.00000 -0.00000 0.00000 -0.00000 3.03683 D9 0.01047 -0.00000 0.00000 -0.00000 -0.00000 0.01047 D10 -1.02959 -0.00000 -0.00001 0.00000 -0.00001 -1.02960 D11 1.05562 -0.00000 -0.00001 0.00000 -0.00001 1.05562 D12 3.11982 -0.00000 -0.00001 0.00000 -0.00001 3.11982 D13 1.97010 -0.00000 -0.00001 0.00000 -0.00001 1.97009 D14 -2.22787 -0.00000 -0.00001 0.00000 -0.00001 -2.22788 D15 -0.16367 -0.00000 -0.00001 0.00000 -0.00001 -0.16368 D16 -0.01670 0.00000 -0.00000 0.00000 0.00000 -0.01670 D17 3.13073 -0.00000 0.00000 -0.00000 -0.00000 3.13073 D18 -3.02822 0.00000 0.00001 -0.00000 0.00000 -3.02822 D19 0.11920 0.00000 0.00001 -0.00000 0.00000 0.11920 D20 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D21 -3.13959 0.00000 -0.00000 0.00000 0.00000 -3.13959 D22 0.00176 -0.00000 -0.00000 -0.00000 -0.00000 0.00176 D23 -3.12652 -0.00000 0.00000 -0.00000 -0.00000 -3.12652 D24 -0.00118 -0.00000 -0.00000 0.00000 0.00000 -0.00118 D25 3.13496 0.00000 -0.00000 0.00000 -0.00000 3.13496 D26 0.01477 -0.00000 0.00000 -0.00000 -0.00000 0.01477 D27 -3.13295 0.00000 -0.00000 0.00000 0.00000 -3.13295 D28 -0.00840 0.00000 0.00000 -0.00000 0.00000 -0.00840 D29 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D30 -0.91472 -0.00000 -0.00000 -0.00000 -0.00000 -0.91473 D31 1.25522 -0.00000 -0.00000 0.00000 -0.00000 1.25522 D32 -2.98205 0.00000 -0.00000 0.00000 -0.00000 -2.98206 D33 -2.98531 -0.00000 -0.00000 -0.00000 -0.00000 -2.98532 D34 -0.81537 -0.00000 -0.00000 -0.00000 -0.00000 -0.81537 D35 1.23054 -0.00000 -0.00000 -0.00000 -0.00000 1.23054 D36 1.18117 0.00000 -0.00000 -0.00000 -0.00000 1.18117 D37 -2.93207 -0.00000 -0.00000 0.00000 -0.00000 -2.93207 D38 -0.88616 0.00000 -0.00000 0.00000 -0.00000 -0.88616 D39 1.23296 -0.00000 -0.00000 -0.00000 -0.00000 1.23296 D40 -0.85107 -0.00000 -0.00000 -0.00000 -0.00000 -0.85107 D41 -2.95795 -0.00000 -0.00000 -0.00000 -0.00000 -2.95796 D42 -2.99575 0.00000 -0.00000 -0.00000 -0.00000 -2.99575 D43 1.20340 0.00000 -0.00000 -0.00000 -0.00000 1.20340 D44 -0.90348 -0.00000 -0.00000 -0.00000 -0.00000 -0.90348 D45 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D81 0.00061 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D82 -3.14092 -0.00000 -0.00000 0.00000 -0.00000 -3.14092 D83 3.13442 -0.00000 0.00000 -0.00000 -0.00000 3.13442 D84 -0.00711 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D85 0.00341 -0.00000 -0.00000 0.00000 0.00000 0.00341 D86 -3.12311 0.00000 0.00000 0.00000 0.00000 -3.12310 D87 3.13050 0.00000 -0.00000 0.00000 -0.00000 3.13050 D88 0.00399 0.00000 0.00000 0.00000 0.00000 0.00399 D89 -2.92815 0.00000 0.00001 0.00000 0.00001 -2.92814 D90 0.21514 0.00000 0.00001 0.00000 0.00001 0.21516 D91 0.22846 0.00000 0.00001 0.00000 0.00001 0.22847 D92 -2.91143 0.00000 0.00001 0.00000 0.00001 -2.91142 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00069 -0.00000 -0.00000 0.00000 0.00000 0.00069 D95 -0.00150 0.00000 0.00000 -0.00000 0.00000 -0.00150 D96 3.14063 -0.00000 -0.00000 0.00000 -0.00000 3.14063 D97 3.13973 -0.00000 -0.00000 0.00000 -0.00000 3.13973 D98 -0.00241 0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00193 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 -0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 -0.00000 -0.00000 0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.876127D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758889 -1.708893 2.595369 2 9 0 -3.549898 -0.981870 1.771366 3 9 0 -6.992978 -0.952882 -1.393268 4 8 0 -0.814892 0.231187 -1.270365 5 7 0 -2.111721 2.017693 0.699425 6 7 0 1.553703 -1.055948 0.250857 7 7 0 -1.843977 2.724642 -0.423028 8 7 0 -3.651458 3.571100 0.626962 9 7 0 8.626117 1.001749 -1.667487 10 6 0 -1.512630 -0.224620 -0.138023 11 6 0 -0.879757 -1.584681 0.284833 12 6 0 -1.359976 0.815568 0.999490 13 6 0 -2.998398 -0.432621 -0.467546 14 6 0 -0.817427 -2.562701 -0.892862 15 6 0 0.487347 -1.413744 0.896263 16 6 0 -3.943221 -0.796314 0.490266 17 6 0 -3.470652 -0.255249 -1.767944 18 6 0 2.655984 -0.987370 1.076719 19 6 0 -5.286858 -0.977076 0.213085 20 6 0 -4.810288 -0.426550 -2.099264 21 6 0 -3.195488 2.528523 1.301645 22 6 0 2.413461 -1.305283 2.384419 23 6 0 -5.696582 -0.784496 -1.096941 24 6 0 3.950454 -0.574593 0.500786 25 6 0 -2.794200 3.643728 -0.420097 26 6 0 5.148905 -0.723979 1.209459 27 6 0 3.985157 -0.018167 -0.783515 28 6 0 6.353259 -0.318268 0.657500 29 6 0 5.184373 0.389021 -1.346553 30 6 0 6.374165 0.241669 -0.625173 31 6 0 7.619611 0.661835 -1.202082 32 1 0 -1.533295 -2.001976 1.055963 33 1 0 -0.304791 1.077915 1.097336 34 1 0 -1.724114 0.427694 1.949755 35 1 0 -0.155897 -2.177042 -1.669247 36 1 0 -1.812405 -2.713214 -1.318429 37 1 0 -0.436379 -3.529183 -0.554799 38 1 0 -1.006726 1.179322 -1.369368 39 1 0 -2.756415 0.018044 -2.534806 40 1 0 -5.984389 -1.255945 0.992389 41 1 0 -5.164702 -0.286459 -3.113104 42 1 0 -3.603711 2.118386 2.213945 43 1 0 3.097939 -1.312047 3.219589 44 1 0 -2.863427 4.390510 -1.197701 45 1 0 5.150334 -1.171965 2.196970 46 1 0 3.058041 0.092336 -1.333316 47 1 0 7.277074 -0.438582 1.211703 48 1 0 5.203438 0.821611 -2.340401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446705 0.000000 3 F 8.750555 4.676596 0.000000 4 O 4.602673 4.266602 6.291731 0.000000 5 N 5.071730 3.494966 6.085257 2.958622 0.000000 6 N 2.560235 5.325803 8.703995 3.095332 4.804562 7 N 5.961700 4.632900 6.401388 2.827422 1.353280 8 N 7.155704 4.695690 5.976078 4.775037 2.188404 9 N 9.349482 12.806865 15.743314 9.480724 11.042445 10 C 3.851532 2.893036 5.669235 1.405986 2.467427 11 C 2.835343 3.114933 6.370766 2.391699 3.829715 12 C 3.661874 2.936380 6.370511 2.406420 1.449229 13 C 5.012736 2.370349 4.133316 2.419268 2.855181 14 C 3.921928 4.130803 6.401512 2.819277 5.019022 15 C 1.745798 4.153513 7.836429 3.015942 4.309137 16 C 5.232026 1.352905 3.587928 3.733902 3.364042 17 C 6.248248 3.613997 3.610243 2.745409 3.619513 18 C 2.534929 6.244640 9.960145 4.363561 5.648342 19 C 6.539257 2.333515 2.343459 4.864052 4.391659 20 C 7.395926 4.108375 2.353634 4.133144 4.592304 21 C 5.938561 3.559368 5.814092 4.190493 1.340958 22 C 1.716104 6.003506 10.142791 5.112773 5.861625 23 C 7.494048 3.588090 1.340451 4.989247 4.891873 24 C 3.982462 7.618105 11.112572 5.147308 6.596163 25 C 7.097044 5.173949 6.301240 4.035598 2.088803 26 C 4.707764 8.720746 12.419819 6.529069 7.777762 27 C 4.968322 8.014561 11.034716 4.831115 6.596648 28 C 6.081624 9.987671 13.517782 7.443181 8.781478 29 C 6.286883 9.374873 12.251154 6.001824 7.750586 30 C 6.760762 10.282386 13.442374 7.217958 8.770352 31 C 8.192100 11.674805 14.702776 8.445766 10.007642 32 H 2.776648 2.370465 6.075152 3.303774 4.076694 33 H 3.337935 3.902274 7.420181 2.565767 2.075214 34 H 3.338731 2.313478 6.390831 3.351787 2.059529 35 H 4.386678 4.978503 6.951289 2.528428 5.199198 36 H 4.789367 3.945031 5.471993 3.109154 5.151971 37 H 3.829580 4.646918 7.094318 3.846516 5.928548 38 H 5.213284 4.582868 6.354689 0.972400 2.490740 39 H 6.454330 4.491387 4.493804 2.326747 3.856744 40 H 6.945970 2.570733 2.607769 5.835693 5.079379 41 H 8.348587 5.191265 2.597027 4.752314 5.400480 42 H 5.815997 3.132149 5.825101 4.845559 2.128366 43 H 2.453221 6.811762 11.101084 6.152358 6.676747 44 H 8.044331 6.176493 6.755981 4.636997 3.129602 45 H 4.442050 8.712710 12.664827 7.040964 8.071803 46 H 4.895416 7.379554 10.105398 3.875932 5.879241 47 H 6.783433 10.855031 14.514984 8.490534 9.718291 48 H 7.107693 9.837685 12.361167 6.141162 8.011411 6 7 8 9 10 6 N 0.000000 7 N 5.127496 0.000000 8 N 6.974578 2.255207 0.000000 9 N 7.611386 10.683628 12.751663 0.000000 10 C 3.200740 2.981471 4.423492 10.326540 0.000000 11 C 2.490471 4.472254 5.863570 10.043049 1.558557 12 C 3.542958 2.429482 3.603141 10.337770 1.548945 13 C 4.650405 3.361990 4.201692 11.773981 1.536020 14 C 3.033258 5.406528 6.925685 10.123530 2.553372 15 C 1.296797 4.929690 6.484667 8.868314 2.546306 16 C 5.508258 4.199770 4.379283 12.879332 2.574753 17 C 5.473649 3.651660 4.517656 12.162318 2.547829 18 C 1.379047 6.023116 7.795239 6.865111 4.408483 19 C 6.841120 5.095173 4.850952 14.178264 3.864487 20 C 6.813193 4.640989 4.975581 13.519004 3.842108 21 C 6.042136 2.199896 1.322903 12.284020 3.533335 22 C 2.313750 6.499834 7.978158 7.767717 4.790067 23 C 7.379490 5.254595 5.111320 14.444926 4.328791 24 C 2.457352 6.731554 8.659778 5.389628 5.511429 25 C 6.437500 1.321988 1.355175 11.788116 4.084863 26 C 3.735585 7.966078 9.809862 4.831766 6.814772 27 C 2.838817 6.452268 8.555126 4.833233 5.539399 28 C 4.872911 8.810308 10.734173 3.509116 7.906569 29 C 4.221542 7.463627 9.596473 3.510561 6.832785 30 C 5.068342 8.587425 10.637954 2.595271 7.915571 31 C 6.469702 9.717077 11.783302 1.159827 9.236658 32 H 3.327570 4.962345 5.977444 10.938611 2.141267 33 H 2.953625 2.718881 4.199691 9.349395 2.163697 34 H 3.978886 3.304609 3.917325 10.979129 2.197512 35 H 2.804707 5.331903 7.108633 9.339619 2.827954 36 H 4.066924 5.511172 6.830759 11.085375 2.770618 37 H 3.275118 6.411632 7.883357 10.192951 3.500308 38 H 3.765284 1.996137 4.086630 9.639092 1.934736 39 H 5.243138 3.552157 4.839637 11.457834 2.711172 40 H 7.577117 5.915361 5.373683 15.021285 4.726319 41 H 7.552835 5.227854 5.582004 13.926090 4.710898 42 H 6.366242 3.227668 2.152016 12.879483 3.923525 43 H 3.356132 7.347521 8.724746 7.732912 5.806325 44 H 7.160536 2.101074 2.149842 11.988079 4.924124 45 H 4.091035 8.424271 10.120926 5.633838 7.123535 46 H 2.468034 5.638035 7.807808 5.651741 4.734999 47 H 5.836209 9.791420 11.655569 3.490588 8.895304 48 H 4.853907 7.547443 9.735199 3.492849 7.144973 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528753 0.000000 14 C 1.532115 3.909994 3.078111 0.000000 15 C 1.507329 2.897083 3.869496 2.494696 0.000000 16 C 3.169942 3.087171 1.393689 3.847565 4.491770 17 C 3.562867 3.641468 1.394819 3.623494 4.909774 18 C 3.672237 4.402781 5.887659 4.292493 2.217508 19 C 4.449366 4.387756 2.448824 4.869613 5.830854 20 C 4.740703 4.801019 2.438337 4.686309 6.165443 21 C 4.828557 2.528758 3.455033 6.032545 5.410091 22 C 3.915560 4.544763 6.179277 4.770776 2.436449 23 C 5.074583 5.075566 2.792875 5.197096 6.527618 24 C 4.939419 5.511980 7.017433 5.350469 3.585203 25 C 5.612333 3.474294 4.081736 6.530766 6.170849 26 C 6.159587 6.691773 8.323207 6.587698 4.722709 27 C 5.221372 5.696023 7.002975 5.436122 4.123586 28 C 7.352496 7.803623 9.419782 7.672016 5.972101 29 C 6.582598 6.965226 8.270761 6.703737 5.508378 30 C 7.535453 7.923751 9.398108 7.723673 6.301569 31 C 8.916110 9.246812 10.699509 9.037524 7.718825 32 H 1.093566 2.823434 2.632581 2.150534 2.110573 33 H 2.842562 1.091703 3.462093 4.180642 2.622265 34 H 2.744914 1.089057 2.864836 4.224336 3.064523 35 H 2.166401 4.186606 3.544983 1.090471 2.752858 36 H 2.171145 4.246144 2.707709 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726525 38 H 3.223696 2.422518 2.716321 3.776987 3.753576 39 H 3.747124 3.882954 2.129605 3.621588 4.933989 40 H 5.163909 5.067189 3.424239 5.653254 6.474373 41 H 5.620686 5.709976 3.422457 5.386052 7.020788 42 H 4.985388 2.864713 3.750257 6.271220 5.563181 43 H 4.950676 5.415588 7.178696 5.814334 3.496194 44 H 6.468057 4.457379 4.879952 7.254391 7.021520 45 H 6.339449 6.911468 8.605122 6.862608 4.847034 46 H 4.575702 5.048161 6.140488 4.718312 3.721259 47 H 8.288940 8.730210 10.411784 8.629138 6.866646 48 H 7.048926 7.364327 8.505927 7.056894 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627966 6.794393 0.000000 19 C 1.383786 2.782825 7.989662 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503139 4.153008 6.830214 4.224692 4.786044 22 C 6.652389 7.277877 1.367467 8.007329 8.547406 23 C 2.365087 2.384347 8.633151 1.386047 1.385025 24 C 7.896796 7.766720 1.475716 9.250551 9.139627 25 C 4.675787 4.180467 7.306985 5.288298 4.842662 26 C 9.120813 9.131342 2.510309 10.486275 10.498650 27 C 8.067665 7.524255 2.483249 9.374592 8.902687 28 C 10.308928 10.119090 3.780646 11.667212 11.499402 29 C 9.385728 8.689195 3.762904 10.674519 10.056092 30 C 10.429289 9.923370 4.269876 11.754465 11.300949 31 C 11.776643 11.142494 5.705296 13.086850 12.509673 32 H 2.753431 3.844329 4.310442 3.981218 4.814158 33 H 4.137564 4.473235 3.609988 5.461307 5.725484 34 H 2.924507 4.163904 4.685067 4.205062 5.162244 35 H 4.573153 3.832837 4.106375 5.595520 4.991242 36 H 3.389139 2.998907 5.355536 4.175108 3.850434 37 H 4.567130 4.625709 4.322658 5.534441 5.580572 38 H 3.998047 2.878852 4.908497 5.047151 4.192691 39 H 3.350037 1.083006 6.583922 3.865787 2.146102 40 H 2.151686 3.865191 8.644957 1.082420 3.409506 41 H 3.838781 2.163385 8.899945 3.399324 1.083099 42 H 3.403206 4.637595 7.079744 4.051951 5.151339 43 H 7.569222 8.314969 2.211930 8.913814 9.571539 44 H 5.560425 4.719849 8.034829 6.055932 5.273248 45 H 9.259952 9.533222 2.740588 10.625853 10.873237 46 H 7.289227 6.552370 2.671270 8.554083 7.922533 47 H 11.249154 11.154619 4.655520 12.615054 12.532637 48 H 9.710393 8.759405 4.630188 10.945404 10.094095 21 22 23 24 25 21 C 0.000000 22 C 6.879737 0.000000 23 C 4.794244 8.841034 0.000000 24 C 7.831679 2.538568 9.780700 0.000000 25 C 2.090241 7.712183 5.337706 8.008285 0.000000 26 C 8.956348 3.033331 11.088179 1.400292 9.210062 27 C 7.899063 3.763337 9.717076 1.400087 7.713704 28 C 9.984874 4.413440 12.185815 2.421514 10.026696 29 C 9.045026 4.946591 10.946900 2.421522 8.666549 30 C 10.025996 5.209403 12.123469 2.794359 9.781359 31 C 11.256977 6.620916 13.394921 4.229802 10.860508 32 H 4.832046 4.222210 4.842542 5.693606 5.970144 33 H 3.240700 3.837331 6.111859 4.603669 3.883704 34 H 2.645463 4.506847 5.150947 5.941785 4.135717 35 H 6.340951 4.877885 5.741595 4.913145 6.511711 36 H 6.021089 5.792348 4.342331 6.410443 6.494739 37 H 6.910490 4.659005 5.957932 5.393345 7.551697 38 H 3.707470 5.653483 5.091713 5.580980 3.188962 39 H 4.605827 7.257933 3.369882 7.385671 4.197500 40 H 4.711243 8.512583 2.161110 9.970307 6.014917 41 H 5.593919 9.417501 2.143793 9.809653 5.321460 42 H 1.080347 6.925095 4.875325 8.200760 3.149627 43 H 7.618118 1.079845 9.810929 2.943214 8.516122 44 H 3.134324 8.550976 5.900644 8.600354 1.080344 45 H 9.173220 2.746522 11.342644 2.161853 9.651713 46 H 7.210039 4.023727 8.801598 2.145956 6.906163 47 H 10.885144 5.077515 13.182004 3.404453 10.989021 48 H 9.312358 5.884859 11.087660 3.404658 8.695638 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720269 3.721136 2.454036 2.454727 1.435444 32 H 6.805044 6.145933 8.074117 7.524361 8.389760 33 H 5.744754 4.810682 6.817068 6.047983 6.948007 34 H 7.008051 6.345497 8.214033 7.654693 8.499822 35 H 6.207999 4.753271 7.158065 5.933573 7.041445 36 H 7.668579 6.415694 8.736024 7.653728 8.731085 37 H 6.494395 5.650622 7.607813 6.897249 7.785100 38 H 6.940080 5.166828 7.779483 6.241379 7.477337 39 H 8.778622 6.965424 9.658679 8.037766 9.330819 40 H 11.148109 10.201852 12.377760 11.528998 12.553613 41 H 11.191357 9.445575 12.119484 10.520472 11.815844 42 H 9.257231 8.434486 10.368272 9.638375 10.542327 43 H 2.931366 4.299549 4.260165 5.300612 5.284873 44 H 9.805605 8.155433 10.514831 8.988947 10.142671 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261755 3.316121 0.000000 34 H 9.863776 2.595876 1.778730 0.000000 35 H 8.290716 3.058536 4.274446 4.726640 0.000000 36 H 10.018353 2.494293 4.741463 4.533666 1.776111 37 H 9.103987 2.475912 4.896143 4.856741 1.774528 38 H 8.643464 4.034869 2.566638 3.477955 3.475488 39 H 10.481056 4.297689 4.508463 4.620038 3.511452 40 H 13.912670 4.513628 6.141314 4.679865 6.473333 41 H 12.961093 5.788889 6.573283 6.162808 5.545012 42 H 11.821748 4.754464 3.634868 2.541874 6.739236 43 H 6.625172 5.158062 4.668452 5.281228 5.936023 44 H 11.126416 6.907397 4.773584 5.187333 7.119397 45 H 4.584071 6.830938 6.002462 7.062440 6.641829 46 H 4.598855 5.583472 4.264749 5.810338 3.948711 47 H 2.674809 8.949361 7.732886 9.072846 8.159115 48 H 2.675666 8.055526 6.498024 8.157915 6.177769 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975368 4.812363 0.000000 39 H 3.135362 4.678228 2.401712 0.000000 40 H 4.986879 6.192076 6.023749 4.948128 0.000000 41 H 4.510864 6.278313 4.741085 2.495395 4.297308 42 H 6.247463 7.042228 4.523970 5.261176 4.306499 43 H 6.831424 5.626109 6.641817 8.315989 9.351590 44 H 7.182069 8.308154 3.713292 4.573594 6.813175 45 H 7.950674 6.658835 7.493779 9.290991 11.200006 46 H 5.620727 5.092392 4.207752 5.937760 9.433573 47 H 9.705367 8.495275 8.826148 10.719876 13.288438 48 H 7.922213 7.343386 6.295792 8.002673 11.857116 41 42 43 44 45 41 H 0.000000 42 H 6.049580 0.000000 43 H 10.460692 7.595479 0.000000 44 H 5.553258 4.165320 9.357858 0.000000 45 H 11.635334 9.352006 2.297324 10.328857 0.000000 46 H 8.421676 7.814530 4.764749 7.318229 4.294074 47 H 13.172885 11.222035 4.718021 11.487172 2.455937 48 H 10.455774 9.999478 6.316574 8.894780 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833370 0.0627954 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6013421444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5592032410 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3179 638. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3061 377. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000381 -0.000002842 -0.000001831 2 9 0.000000289 -0.000001894 -0.000000347 3 9 -0.000000154 0.000001546 0.000000179 4 8 -0.000000215 0.000001327 0.000000482 5 7 0.000000198 -0.000000628 0.000002734 6 7 0.000000060 -0.000000339 -0.000001285 7 7 -0.000000069 0.000000480 0.000003084 8 7 0.000000287 -0.000000762 0.000004621 9 7 -0.000000223 0.000001667 -0.000000162 10 6 0.000000063 0.000000114 0.000000012 11 6 0.000000021 -0.000000316 -0.000001497 12 6 0.000000126 -0.000001221 0.000001181 13 6 0.000000009 0.000000515 0.000000104 14 6 -0.000000163 0.000000956 -0.000002538 15 6 0.000000164 -0.000001025 -0.000001513 16 6 -0.000000027 -0.000000534 -0.000000062 17 6 -0.000000372 0.000001960 0.000000248 18 6 0.000000142 -0.000001201 -0.000001398 19 6 -0.000000018 -0.000000191 -0.000000179 20 6 -0.000000338 0.000002264 0.000000435 21 6 -0.000000032 -0.000001310 0.000003338 22 6 0.000000355 -0.000002620 -0.000001705 23 6 -0.000000184 0.000001216 0.000000084 24 6 0.000000087 -0.000000585 -0.000001103 25 6 -0.000000003 0.000000423 0.000004495 26 6 0.000000170 -0.000001415 -0.000001513 27 6 -0.000000098 0.000000828 -0.000000531 28 6 0.000000093 -0.000000748 -0.000001285 29 6 -0.000000144 0.000001337 -0.000000270 30 6 -0.000000084 0.000000586 -0.000000652 31 6 -0.000000269 0.000001182 -0.000000336 32 1 0.000000143 -0.000001144 -0.000001784 33 1 0.000000235 -0.000001216 0.000001253 34 1 0.000000316 -0.000002095 0.000000892 35 1 -0.000000287 0.000001792 -0.000002235 36 1 -0.000000237 0.000001405 -0.000002541 37 1 -0.000000105 0.000000590 -0.000003649 38 1 -0.000000189 0.000001483 0.000001557 39 1 -0.000000373 0.000002733 0.000000543 40 1 0.000000159 -0.000001031 -0.000000323 41 1 -0.000000462 0.000003373 0.000000615 42 1 0.000000430 -0.000002353 0.000002955 43 1 0.000000494 -0.000003537 -0.000001796 44 1 -0.000000141 0.000001281 0.000005291 45 1 0.000000333 -0.000002437 -0.000001960 46 1 -0.000000208 0.000001356 -0.000000294 47 1 0.000000189 -0.000001392 -0.000001495 48 1 -0.000000350 0.000002421 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005291 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000053 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -2.09D-11 DEPred=-2.88D-11 R= 7.27D-01 Trust test= 7.27D-01 RLast= 3.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00303 0.00384 0.00511 0.00575 0.00672 Eigenvalues --- 0.01007 0.01240 0.01438 0.01577 0.01825 Eigenvalues --- 0.01854 0.02005 0.02092 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02229 0.02251 0.02261 0.02279 Eigenvalues --- 0.02284 0.02307 0.02434 0.02495 0.02516 Eigenvalues --- 0.02801 0.03180 0.03929 0.04453 0.05038 Eigenvalues --- 0.05396 0.05430 0.05615 0.05661 0.05727 Eigenvalues --- 0.05914 0.06196 0.06504 0.06692 0.08521 Eigenvalues --- 0.08559 0.09002 0.09449 0.11591 0.12699 Eigenvalues --- 0.14490 0.15387 0.15489 0.15875 0.15999 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16033 Eigenvalues --- 0.16056 0.16112 0.16176 0.16369 0.17344 Eigenvalues --- 0.18712 0.20460 0.21994 0.22107 0.22770 Eigenvalues --- 0.23079 0.23289 0.24086 0.24108 0.24429 Eigenvalues --- 0.24761 0.24925 0.24988 0.25119 0.25562 Eigenvalues --- 0.25851 0.26098 0.27094 0.27928 0.27972 Eigenvalues --- 0.29062 0.29730 0.30599 0.32011 0.32598 Eigenvalues --- 0.33054 0.33118 0.34057 0.34516 0.34557 Eigenvalues --- 0.34636 0.34681 0.34879 0.35082 0.35451 Eigenvalues --- 0.35487 0.35503 0.35583 0.35646 0.35714 Eigenvalues --- 0.35728 0.35924 0.36011 0.36090 0.36409 Eigenvalues --- 0.37126 0.40146 0.42220 0.42534 0.42804 Eigenvalues --- 0.43615 0.43726 0.44638 0.45969 0.46431 Eigenvalues --- 0.46726 0.47271 0.47556 0.47882 0.47931 Eigenvalues --- 0.48648 0.49154 0.50144 0.50725 0.51573 Eigenvalues --- 0.52586 0.53607 0.55190 0.56443 0.61267 Eigenvalues --- 0.64452 0.66820 1.27948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-4.05290109D-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= 3.02705310D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 -0.00000 0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 0.00000 0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 -0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 -0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A15 1.94445 -0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 -0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85630 0.00000 0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87472 -0.00000 0.00000 -0.00000 -0.00000 1.87472 A21 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 -0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 -0.00000 0.00000 0.00000 0.00000 2.03128 A30 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 0.00000 0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18366 0.00000 0.00000 0.00000 0.00000 2.18366 A39 2.08228 0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 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0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.015190D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708898 2.595361 2 9 0 -3.549895 -0.981855 1.771368 3 9 0 -6.992981 -0.952890 -1.393259 4 8 0 -0.814896 0.231189 -1.270375 5 7 0 -2.111718 2.017694 0.699425 6 7 0 1.553703 -1.055948 0.250852 7 7 0 -1.843992 2.724639 -0.423035 8 7 0 -3.651450 3.571106 0.626986 9 7 0 8.626124 1.001745 -1.667475 10 6 0 -1.512630 -0.224618 -0.138031 11 6 0 -0.879758 -1.584680 0.284823 12 6 0 -1.359970 0.815568 0.999482 13 6 0 -2.998400 -0.432619 -0.467548 14 6 0 -0.817427 -2.562697 -0.892875 15 6 0 0.487346 -1.413745 0.896255 16 6 0 -3.943221 -0.796306 0.490268 17 6 0 -3.470657 -0.255255 -1.767947 18 6 0 2.655982 -0.987371 1.076716 19 6 0 -5.286858 -0.977071 0.213090 20 6 0 -4.810293 -0.426559 -2.099263 21 6 0 -3.195472 2.528529 1.301663 22 6 0 2.413457 -1.305287 2.384415 23 6 0 -5.696584 -0.784500 -1.096936 24 6 0 3.950454 -0.574593 0.500787 25 6 0 -2.794211 3.643728 -0.420089 26 6 0 5.148901 -0.723966 1.209468 27 6 0 3.985162 -0.018179 -0.783520 28 6 0 6.353256 -0.318256 0.657512 29 6 0 5.184379 0.389007 -1.346555 30 6 0 6.374167 0.241668 -0.625167 31 6 0 7.619615 0.661833 -1.202072 32 1 0 -1.533296 -2.001977 1.055951 33 1 0 -0.304784 1.077916 1.097320 34 1 0 -1.724099 0.427694 1.949751 35 1 0 -0.155898 -2.177036 -1.669259 36 1 0 -1.812405 -2.713211 -1.318442 37 1 0 -0.436378 -3.529180 -0.554815 38 1 0 -1.006736 1.179323 -1.369379 39 1 0 -2.756421 0.018034 -2.534812 40 1 0 -5.984387 -1.255936 0.992397 41 1 0 -5.164709 -0.286476 -3.113103 42 1 0 -3.603680 2.118396 2.213972 43 1 0 3.097933 -1.312053 3.219586 44 1 0 -2.863450 4.390508 -1.197693 45 1 0 5.150327 -1.171941 2.196984 46 1 0 3.058049 0.092313 -1.333328 47 1 0 7.277069 -0.438559 1.211722 48 1 0 5.203449 0.821587 -2.340407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446699 0.000000 3 F 8.750546 4.676596 0.000000 4 O 4.602677 4.266602 6.291730 0.000000 5 N 5.071727 3.494954 6.085263 2.958625 0.000000 6 N 2.560235 5.325802 8.703995 3.095338 4.804561 7 N 5.961705 4.632883 6.401378 2.827422 1.353280 8 N 7.155696 4.695677 5.976099 4.775046 2.188404 9 N 9.349482 12.806863 15.743323 9.480733 11.042446 10 C 3.851532 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114939 6.370763 2.391700 3.829715 12 C 3.661871 2.936377 6.370516 2.406420 1.449229 13 C 5.012732 2.370349 4.133316 2.419268 2.855182 14 C 3.921928 4.130815 6.401510 2.819275 5.019023 15 C 1.745798 4.153512 7.836425 3.015946 4.309136 16 C 5.232020 1.352905 3.587928 3.733902 3.364037 17 C 6.248244 3.613997 3.610243 2.745409 3.619521 18 C 2.534929 6.244636 9.960143 4.363567 5.648338 19 C 6.539249 2.333515 2.343459 4.864052 4.391657 20 C 7.395920 4.108375 2.353634 4.133144 4.592313 21 C 5.938550 3.559359 5.814117 4.190501 1.340958 22 C 1.716103 6.003499 10.142785 5.112779 5.861620 23 C 7.494040 3.588090 1.340451 4.989246 4.891878 24 C 3.982462 7.618101 11.112573 5.147316 6.596160 25 C 7.097044 5.173931 6.301240 4.035604 2.088803 26 C 4.707763 8.720739 12.419818 6.529075 7.777752 27 C 4.968323 8.014562 11.034722 4.831125 6.596655 28 C 6.081623 9.987664 13.517784 7.443188 8.781469 29 C 6.286884 9.374873 12.251162 6.001835 7.750593 30 C 6.760763 10.282383 13.442380 7.217967 8.770351 31 C 8.192100 11.674802 14.702784 8.445774 10.007642 32 H 2.776647 2.370473 6.075144 3.303774 4.076695 33 H 3.337941 3.902274 7.420184 2.565763 2.075214 34 H 3.338718 2.313478 6.390841 3.351786 2.059529 35 H 4.386680 4.978512 6.951288 2.528425 5.199197 36 H 4.789366 3.945046 5.471992 3.109151 5.151974 37 H 3.829580 4.646932 7.094315 3.846515 5.928549 38 H 5.213290 4.582864 6.354686 0.972400 2.490744 39 H 6.454327 4.491387 4.493804 2.326747 3.856757 40 H 6.945961 2.570733 2.607769 5.835693 5.079375 41 H 8.348581 5.191265 2.597027 4.752314 5.400493 42 H 5.815978 3.132147 5.825142 4.845569 2.128366 43 H 2.453220 6.811753 11.101076 6.152364 6.676742 44 H 8.044335 6.176473 6.755973 4.637003 3.129602 45 H 4.442048 8.712700 12.664824 7.040969 8.071787 46 H 4.895418 7.379559 10.105407 3.875945 5.879257 47 H 6.783432 10.855022 14.514985 8.490540 9.718279 48 H 7.107694 9.837689 12.361179 6.141174 8.011424 6 7 8 9 10 6 N 0.000000 7 N 5.127504 0.000000 8 N 6.974577 2.255207 0.000000 9 N 7.611387 10.683647 12.751666 0.000000 10 C 3.200741 2.981467 4.423497 10.326543 0.000000 11 C 2.490471 4.472252 5.863573 10.043050 1.558557 12 C 3.542952 2.429482 3.603141 10.337765 1.548945 13 C 4.650406 3.361981 4.201701 11.773987 1.536020 14 C 3.033259 5.406525 6.925692 10.123532 2.553372 15 C 1.296797 4.929695 6.484665 8.868314 2.546307 16 C 5.508258 4.199755 4.379282 12.879335 2.574754 17 C 5.473651 3.651656 4.517680 12.162329 2.547829 18 C 1.379048 6.023125 7.795233 6.865111 4.408484 19 C 6.841120 5.095159 4.850958 14.178268 3.864487 20 C 6.813195 4.640984 4.975609 13.519016 3.842108 21 C 6.042132 2.199896 1.322903 12.284013 3.533341 22 C 2.313750 6.499842 7.978149 7.767717 4.790066 23 C 7.379491 5.254585 5.111339 14.444935 4.328791 24 C 2.457353 6.731565 8.659774 5.389628 5.511430 25 C 6.437506 1.321988 1.355175 11.788134 4.084864 26 C 3.735586 7.966084 9.809847 4.831765 6.814771 27 C 2.838817 6.452289 8.555136 4.833234 5.539404 28 C 4.872912 8.810316 10.734161 3.509115 7.906569 29 C 4.221542 7.463650 9.596484 3.510561 6.832789 30 C 5.068342 8.587441 10.637953 2.595271 7.915573 31 C 6.469702 9.717094 11.783303 1.159827 9.236660 32 H 3.327570 4.962342 5.977445 10.938611 2.141267 33 H 2.953618 2.718885 4.199689 9.349385 2.163696 34 H 3.978874 3.304609 3.917324 10.979115 2.197513 35 H 2.804710 5.331899 7.108640 9.339623 2.827952 36 H 4.066926 5.511167 6.830770 11.085378 2.770618 37 H 3.275118 6.411630 7.883363 10.192949 3.500308 38 H 3.765293 1.996138 4.086639 9.639106 1.934735 39 H 5.243141 3.552160 4.839666 11.457848 2.711172 40 H 7.577116 5.915345 5.373682 15.021287 4.726319 41 H 7.552836 5.227852 5.582039 13.926105 4.710898 42 H 6.366231 3.227668 2.152016 12.879466 3.923534 43 H 3.356132 7.347530 8.724734 7.732912 5.806324 44 H 7.160546 2.101074 2.149841 11.988107 4.924123 45 H 4.091037 8.424270 10.120902 5.633837 7.123532 46 H 2.468033 5.638065 7.807830 5.651741 4.735007 47 H 5.836210 9.791425 11.655550 3.490587 8.895303 48 H 4.853906 7.547472 9.735220 3.492850 7.144979 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526252 2.528755 0.000000 14 C 1.532115 3.909993 3.078113 0.000000 15 C 1.507330 2.897080 3.869495 2.494697 0.000000 16 C 3.169944 3.087171 1.393689 3.847572 4.491768 17 C 3.562863 3.641473 1.394819 3.623489 4.909772 18 C 3.672238 4.402774 5.887659 4.292495 2.217508 19 C 4.449366 4.387758 2.448824 4.869618 5.830852 20 C 4.740698 4.801024 2.438337 4.686303 6.165440 21 C 4.828560 2.528758 3.455046 6.032553 5.410087 22 C 3.915560 4.544757 6.179275 4.770778 2.436449 23 C 5.074580 5.075570 2.792874 5.197096 6.527615 24 C 4.939419 5.511973 7.017435 5.350471 3.585203 25 C 5.612333 3.474294 4.081734 6.530767 6.170852 26 C 6.159588 6.691760 8.323207 6.587704 4.722710 27 C 5.221372 5.696022 7.002980 5.436119 4.123586 28 C 7.352498 7.803612 9.419783 7.672022 5.972101 29 C 6.582598 6.965225 8.270768 6.703735 5.508378 30 C 7.535454 7.923744 9.398112 7.723675 6.301570 31 C 8.916110 9.246806 10.699513 9.037526 7.718825 32 H 1.093567 2.823437 2.632578 2.150535 2.110572 33 H 2.842563 1.091703 3.462093 4.180639 2.622265 34 H 2.744913 1.089058 2.864841 4.224336 3.064513 35 H 2.166401 4.186603 3.544984 1.090471 2.752860 36 H 2.171145 4.246145 2.707712 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223697 2.422518 2.716317 3.776984 3.753582 39 H 3.747118 3.882959 2.129605 3.621578 4.933988 40 H 5.163911 5.067190 3.424239 5.653260 6.474371 41 H 5.620679 5.709982 3.422457 5.386043 7.020785 42 H 4.985393 2.864713 3.750279 6.271231 5.563173 43 H 4.950675 5.415582 7.178693 5.814335 3.496194 44 H 6.468057 4.457379 4.879946 7.254391 7.021525 45 H 6.339451 6.911452 8.605119 6.862617 4.847035 46 H 4.575701 5.048167 6.140496 4.718304 3.721258 47 H 8.288942 8.730196 10.411783 8.629145 6.866647 48 H 7.048926 7.364330 8.505936 7.056888 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627964 6.794395 0.000000 19 C 1.383786 2.782825 7.989659 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503145 4.153033 6.830203 4.224704 4.786073 22 C 6.652384 7.277875 1.367467 8.007323 8.547403 23 C 2.365087 2.384347 8.633150 1.386048 1.385025 24 C 7.896795 7.766724 1.475716 9.250550 9.139631 25 C 4.675776 4.180475 7.306990 5.288288 4.842670 26 C 9.120809 9.131345 2.510309 10.486271 10.498652 27 C 8.067669 7.524263 2.483250 9.374596 8.902695 28 C 10.308926 10.119095 3.780646 11.667210 11.499407 29 C 9.385733 8.689206 3.762904 10.674524 10.056103 30 C 10.429290 9.923379 4.269876 11.754467 11.300958 31 C 11.776645 11.142504 5.705296 13.086854 12.509683 32 H 2.753430 3.844321 4.310442 3.981215 4.814149 33 H 4.137565 4.473236 3.609982 5.461309 5.725487 34 H 2.924512 4.163911 4.685051 4.205069 5.162253 35 H 4.573159 3.832833 4.106379 5.595525 4.991239 36 H 3.389149 2.998900 5.355538 4.175116 3.850427 37 H 4.567138 4.625703 4.322658 5.534446 5.580566 38 H 3.998043 2.878850 4.908507 5.047147 4.192689 39 H 3.350037 1.083006 6.583925 3.865787 2.146102 40 H 2.151686 3.865191 8.644953 1.082420 3.409506 41 H 3.838781 2.163384 8.899946 3.399324 1.083099 42 H 3.403224 4.637627 7.079725 4.051979 5.151379 43 H 7.569215 8.314967 2.211930 8.913806 9.571536 44 H 5.560410 4.719852 8.034840 6.055916 5.273249 45 H 9.259946 9.533223 2.740588 10.625847 10.873237 46 H 7.289233 6.552381 2.671270 8.554090 7.922543 47 H 11.249150 11.154624 4.655520 12.615051 12.532641 48 H 9.710400 8.759418 4.630188 10.945412 10.094109 21 22 23 24 25 21 C 0.000000 22 C 6.879723 0.000000 23 C 4.794267 8.841028 0.000000 24 C 7.831669 2.538568 9.780701 0.000000 25 C 2.090242 7.712185 5.337705 8.008292 0.000000 26 C 8.956327 3.033329 11.088179 1.400292 9.210062 27 C 7.899065 3.763338 9.717082 1.400087 7.713725 28 C 9.984855 4.413439 12.185816 2.421514 10.026699 29 C 9.045028 4.946593 10.946908 2.421522 8.666571 30 C 10.025987 5.209403 12.123474 2.794359 9.781372 31 C 11.256970 6.620916 13.394928 4.229802 10.860524 32 H 4.832049 4.222209 4.842535 5.693605 5.970142 33 H 3.240697 3.837330 6.111862 4.603660 3.883706 34 H 2.645462 4.506830 5.150957 5.941769 4.135717 35 H 6.340957 4.877889 5.741595 4.913150 6.511714 36 H 6.021102 5.792349 4.342331 6.410446 6.494741 37 H 6.910496 4.659005 5.957931 5.393345 7.551698 38 H 3.707478 5.653492 5.091709 5.580991 3.188968 39 H 4.605855 7.257934 3.369882 7.385677 4.197517 40 H 4.711249 8.512575 2.161110 9.970304 6.014903 41 H 5.593953 9.417498 2.143793 9.809658 5.321474 42 H 1.080347 6.925070 4.875362 8.200739 3.149627 43 H 7.618100 1.079845 9.810922 2.943215 8.516124 44 H 3.134324 8.550984 5.900636 8.600369 1.080344 45 H 9.173192 2.746519 11.342641 2.161853 9.651706 46 H 7.210053 4.023729 8.801607 2.145956 6.906193 47 H 10.885119 5.077514 13.182004 3.404453 10.989020 48 H 9.312369 5.884861 11.087671 3.404658 8.695670 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805045 6.145933 8.074118 7.524361 8.389760 33 H 5.744740 4.810678 6.817054 6.047978 6.947997 34 H 7.008028 6.345489 8.214011 7.654685 8.499807 35 H 6.208009 4.753270 7.158074 5.933572 7.041450 36 H 7.668585 6.415693 8.736030 7.653727 8.731089 37 H 6.494401 5.650614 7.607818 6.897242 7.785099 38 H 6.940088 5.166845 7.779493 6.241396 7.477351 39 H 8.778628 6.965434 9.658687 8.037779 9.330831 40 H 11.148103 10.201854 12.377756 11.529002 12.553613 41 H 11.191361 9.445585 12.119491 10.520485 11.815855 42 H 9.257198 8.434479 10.368241 9.638367 10.542308 43 H 2.931363 4.299552 4.260163 5.300614 5.284873 44 H 9.805613 8.155462 10.514843 8.988979 10.142694 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261745 3.316126 0.000000 34 H 9.863762 2.595879 1.778730 0.000000 35 H 8.290721 3.058536 4.274439 4.726637 0.000000 36 H 10.018357 2.494293 4.741462 4.533670 1.776111 37 H 9.103985 2.475913 4.896141 4.856740 1.774528 38 H 8.643478 4.034869 2.566636 3.477956 3.475485 39 H 10.481068 4.297680 4.508464 4.620044 3.511443 40 H 13.912671 4.513627 6.141316 4.679871 6.473339 41 H 12.961106 5.788879 6.573286 6.162818 5.545005 42 H 11.821729 4.754469 3.634862 2.541872 6.739244 43 H 6.625172 5.158061 4.668453 5.281211 5.936027 44 H 11.126442 6.907394 4.773586 5.187333 7.119399 45 H 4.584070 6.830939 6.002446 7.062413 6.641843 46 H 4.598855 5.583471 4.264751 5.810337 3.948702 47 H 2.674809 8.949361 7.732870 9.072822 8.159127 48 H 2.675666 8.055526 6.498023 8.157911 6.177765 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975364 4.812361 0.000000 39 H 3.135350 4.678217 2.401713 0.000000 40 H 4.986889 6.192085 6.023744 4.948128 0.000000 41 H 4.510853 6.278303 4.741084 2.495395 4.297308 42 H 6.247482 7.042237 4.523978 5.261208 4.306522 43 H 6.831424 5.626109 6.641826 8.315989 9.351580 44 H 7.182068 8.308155 3.713297 4.573606 6.813155 45 H 7.950683 6.658846 7.493784 9.290995 11.199997 46 H 5.620721 5.092378 4.207774 5.937772 9.433579 47 H 9.705375 8.495283 8.826156 10.719884 13.288432 48 H 7.922210 7.343374 6.295813 8.002688 11.857123 41 42 43 44 45 41 H 0.000000 42 H 6.049623 0.000000 43 H 10.460689 7.595450 0.000000 44 H 5.553266 4.165320 9.357866 0.000000 45 H 11.635336 9.351965 2.297317 10.328858 0.000000 46 H 8.421688 7.814536 4.764752 7.318267 4.294074 47 H 13.172891 11.221997 4.718017 11.487180 2.455936 48 H 10.455790 9.999480 6.316577 8.894822 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833371 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6010949888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5589561069 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3355 2479. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2816 2624. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000393 -0.000002791 -0.000001902 2 9 0.000000252 -0.000001900 -0.000000477 3 9 -0.000000307 0.000001562 0.000000141 4 8 -0.000000208 0.000001361 0.000000462 5 7 0.000000173 -0.000000831 0.000002611 6 7 0.000000007 -0.000000307 -0.000001276 7 7 0.000000009 0.000000436 0.000003672 8 7 -0.000000059 -0.000000621 0.000004350 9 7 -0.000000218 0.000001714 -0.000000206 10 6 -0.000000155 0.000000178 0.000000222 11 6 0.000000026 -0.000000309 -0.000001387 12 6 0.000000132 -0.000000963 0.000001124 13 6 -0.000000182 0.000000463 0.000000068 14 6 -0.000000160 0.000000944 -0.000002539 15 6 0.000000071 -0.000001053 -0.000001562 16 6 0.000000209 -0.000000476 -0.000000266 17 6 -0.000000160 0.000001896 0.000000522 18 6 0.000000203 -0.000001240 -0.000001348 19 6 0.000000080 -0.000000224 -0.000000086 20 6 -0.000000306 0.000002314 0.000000344 21 6 0.000000460 -0.000001609 0.000003199 22 6 0.000000376 -0.000002624 -0.000001666 23 6 -0.000000169 0.000001184 0.000000206 24 6 0.000000047 -0.000000622 -0.000001190 25 6 -0.000000002 0.000000544 0.000004454 26 6 0.000000219 -0.000001396 -0.000001478 27 6 -0.000000123 0.000000790 -0.000000528 28 6 0.000000147 -0.000000829 -0.000001311 29 6 -0.000000171 0.000001406 -0.000000238 30 6 -0.000000023 0.000000598 -0.000000655 31 6 -0.000000284 0.000001135 -0.000000294 32 1 0.000000171 -0.000001157 -0.000001838 33 1 0.000000170 -0.000001243 0.000001330 34 1 0.000000330 -0.000002087 0.000000757 35 1 -0.000000277 0.000001768 -0.000002230 36 1 -0.000000212 0.000001417 -0.000002537 37 1 -0.000000113 0.000000569 -0.000003645 38 1 -0.000000177 0.000001477 0.000001491 39 1 -0.000000389 0.000002778 0.000000574 40 1 0.000000136 -0.000001050 -0.000000324 41 1 -0.000000514 0.000003416 0.000000574 42 1 0.000000305 -0.000002409 0.000002968 43 1 0.000000492 -0.000003518 -0.000001803 44 1 -0.000000128 0.000001328 0.000005282 45 1 0.000000334 -0.000002489 -0.000001975 46 1 -0.000000211 0.000001427 -0.000000249 47 1 0.000000169 -0.000001444 -0.000001537 48 1 -0.000000363 0.000002489 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005282 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000091 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -6.82D-12 DEPred=-8.02D-12 R= 8.51D-01 Trust test= 8.51D-01 RLast= 4.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00303 0.00384 0.00511 0.00575 0.00672 Eigenvalues --- 0.01007 0.01240 0.01438 0.01577 0.01825 Eigenvalues --- 0.01854 0.02005 0.02092 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02229 0.02251 0.02261 0.02279 Eigenvalues --- 0.02284 0.02307 0.02434 0.02495 0.02516 Eigenvalues --- 0.02801 0.03180 0.03929 0.04453 0.05038 Eigenvalues --- 0.05396 0.05430 0.05615 0.05661 0.05727 Eigenvalues --- 0.05914 0.06196 0.06504 0.06692 0.08521 Eigenvalues --- 0.08559 0.09002 0.09449 0.11591 0.12699 Eigenvalues --- 0.14490 0.15387 0.15489 0.15875 0.15999 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16033 Eigenvalues --- 0.16056 0.16112 0.16176 0.16369 0.17344 Eigenvalues --- 0.18712 0.20460 0.21994 0.22107 0.22770 Eigenvalues --- 0.23079 0.23289 0.24086 0.24108 0.24429 Eigenvalues --- 0.24761 0.24925 0.24988 0.25119 0.25562 Eigenvalues --- 0.25851 0.26098 0.27094 0.27928 0.27972 Eigenvalues --- 0.29062 0.29730 0.30599 0.32011 0.32598 Eigenvalues --- 0.33054 0.33118 0.34057 0.34516 0.34557 Eigenvalues --- 0.34636 0.34681 0.34879 0.35082 0.35451 Eigenvalues --- 0.35487 0.35503 0.35583 0.35646 0.35714 Eigenvalues --- 0.35728 0.35924 0.36011 0.36090 0.36409 Eigenvalues --- 0.37126 0.40146 0.42220 0.42534 0.42804 Eigenvalues --- 0.43615 0.43726 0.44638 0.45969 0.46431 Eigenvalues --- 0.46726 0.47271 0.47556 0.47882 0.47931 Eigenvalues --- 0.48648 0.49154 0.50144 0.50725 0.51573 Eigenvalues --- 0.52586 0.53607 0.55190 0.56443 0.61267 Eigenvalues --- 0.64452 0.66820 1.27948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.61775765D-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= 3.02705305D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 0.00000 0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.87570 A3 2.09721 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A4 1.91070 -0.00000 0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 0.00000 0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 -0.00000 0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 0.00000 0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 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0.00000 0.00000 0.00000 -3.13027 D102 0.02489 -0.00000 0.00000 0.00000 0.00000 0.02490 D103 0.00963 -0.00000 0.00000 0.00000 0.00000 0.00963 D104 -3.11839 0.00000 0.00000 0.00000 0.00000 -3.11839 D105 3.13232 0.00000 0.00000 -0.00000 -0.00000 3.13232 D106 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00718 D107 -0.00762 -0.00000 0.00000 -0.00000 -0.00000 -0.00762 D108 3.13607 0.00000 0.00000 0.00000 0.00000 3.13607 D109 -0.00514 0.00000 0.00000 0.00000 0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D111 3.12309 -0.00000 0.00000 -0.00000 -0.00000 3.12308 D112 -0.01174 -0.00000 0.00000 -0.00000 -0.00000 -0.01174 D113 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 -0.00000 0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.198899D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758893 -1.708878 2.595381 2 9 0 -3.549901 -0.981885 1.771365 3 9 0 -6.992975 -0.952875 -1.393275 4 8 0 -0.814887 0.231184 -1.270354 5 7 0 -2.111721 2.017693 0.699426 6 7 0 1.553704 -1.055951 0.250862 7 7 0 -1.843953 2.724650 -0.423018 8 7 0 -3.651473 3.571083 0.626924 9 7 0 8.626112 1.001749 -1.667502 10 6 0 -1.512629 -0.224622 -0.138015 11 6 0 -0.879757 -1.584681 0.284846 12 6 0 -1.359981 0.815567 0.999498 13 6 0 -2.998396 -0.432622 -0.467543 14 6 0 -0.817428 -2.562706 -0.892846 15 6 0 0.487349 -1.413743 0.896273 16 6 0 -3.943221 -0.796322 0.490265 17 6 0 -3.470648 -0.255239 -1.767940 18 6 0 2.655985 -0.987367 1.076722 19 6 0 -5.286857 -0.977083 0.213080 20 6 0 -4.810283 -0.426537 -2.099264 21 6 0 -3.195512 2.528508 1.301616 22 6 0 2.413465 -1.305270 2.384425 23 6 0 -5.696578 -0.784492 -1.096945 24 6 0 3.950455 -0.574592 0.500785 25 6 0 -2.794185 3.643726 -0.420109 26 6 0 5.148910 -0.724004 1.209444 27 6 0 3.985151 -0.018141 -0.783506 28 6 0 6.353263 -0.318294 0.657481 29 6 0 5.184365 0.389047 -1.346546 30 6 0 6.374162 0.241669 -0.625181 31 6 0 7.619607 0.661835 -1.202093 32 1 0 -1.533293 -2.001974 1.055979 33 1 0 -0.304797 1.077912 1.097352 34 1 0 -1.724126 0.427695 1.949761 35 1 0 -0.155903 -2.177048 -1.669235 36 1 0 -1.812408 -2.713224 -1.318408 37 1 0 -0.436376 -3.529186 -0.554781 38 1 0 -1.006711 1.179322 -1.369354 39 1 0 -2.756409 0.018061 -2.534798 40 1 0 -5.984389 -1.255958 0.992381 41 1 0 -5.164696 -0.286438 -3.113102 42 1 0 -3.603757 2.118363 2.213902 43 1 0 3.097944 -1.312026 3.219594 44 1 0 -2.863398 4.390511 -1.197711 45 1 0 5.150344 -1.172011 2.196946 46 1 0 3.058030 0.092382 -1.333296 47 1 0 7.277083 -0.438628 1.211673 48 1 0 5.203425 0.821658 -2.340385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446709 0.000000 3 F 8.750564 4.676596 0.000000 4 O 4.602665 4.266602 6.291731 0.000000 5 N 5.071726 3.494980 6.085254 2.958619 0.000000 6 N 2.560235 5.325804 8.703995 3.095325 4.804564 7 N 5.961687 4.632923 6.401407 2.827424 1.353280 8 N 7.155707 4.695699 5.976039 4.775020 2.188404 9 N 9.349481 12.806868 15.743304 9.480715 11.042443 10 C 3.851529 2.893035 5.669235 1.405986 2.467427 11 C 2.835343 3.114926 6.370769 2.391699 3.829715 12 C 3.661870 2.936385 6.370508 2.406420 1.449229 13 C 5.012739 2.370349 4.133316 2.419268 2.855180 14 C 3.921930 4.130789 6.401512 2.819280 5.019021 15 C 1.745798 4.153513 7.836433 3.015936 4.309137 16 C 5.232031 1.352905 3.587928 3.733902 3.364048 17 C 6.248252 3.613997 3.610243 2.745408 3.619502 18 C 2.534929 6.244644 9.960146 4.363552 5.648342 19 C 6.539264 2.333515 2.343459 4.864052 4.391663 20 C 7.395932 4.108374 2.353634 4.133144 4.592294 21 C 5.938568 3.559370 5.814051 4.190478 1.340958 22 C 1.716104 6.003512 10.142796 5.112764 5.861623 23 C 7.494055 3.588090 1.340451 4.989247 4.891870 24 C 3.982462 7.618109 11.112570 5.147299 6.596164 25 C 7.097036 5.173968 6.301240 4.035589 2.088803 26 C 4.707765 8.720755 12.419819 6.529062 7.777775 27 C 4.968320 8.014560 11.034708 4.831102 6.596632 28 C 6.081625 9.987679 13.517779 7.443174 8.781489 29 C 6.286882 9.374872 12.251145 6.001812 7.750572 30 C 6.760762 10.282390 13.442368 7.217949 8.770351 31 C 8.192099 11.674809 14.702768 8.445756 10.007640 32 H 2.776649 2.370457 6.075161 3.303775 4.076694 33 H 3.337923 3.902276 7.420179 2.565770 2.075213 34 H 3.338736 2.313481 6.390824 3.351787 2.059529 35 H 4.386682 4.978489 6.951280 2.528427 5.199195 36 H 4.789367 3.945010 5.471993 3.109163 5.151972 37 H 3.829583 4.646905 7.094324 3.846517 5.928548 38 H 5.213270 4.582875 6.354698 0.972400 2.490736 39 H 6.454332 4.491387 4.493804 2.326746 3.856728 40 H 6.945977 2.570733 2.607769 5.835693 5.079387 41 H 8.348594 5.191265 2.597027 4.752314 5.400467 42 H 5.816014 3.132137 5.825035 4.845542 2.128366 43 H 2.453221 6.811769 11.101090 6.152347 6.676742 44 H 8.044320 6.176515 6.755992 4.636990 3.129602 45 H 4.442052 8.712722 12.664829 7.040959 8.071826 46 H 4.895413 7.379547 10.105388 3.875915 5.879210 47 H 6.783434 10.855042 14.514983 8.490528 9.718310 48 H 7.107691 9.837681 12.361155 6.141148 8.011387 6 7 8 9 10 6 N 0.000000 7 N 5.127487 0.000000 8 N 6.974578 2.255207 0.000000 9 N 7.611386 10.683603 12.751665 0.000000 10 C 3.200739 2.981477 4.423479 10.326538 0.000000 11 C 2.490470 4.472257 5.863560 10.043048 1.558557 12 C 3.542964 2.429481 3.603140 10.337775 1.548945 13 C 4.650404 3.362007 4.201670 11.773975 1.536020 14 C 3.033257 5.406535 6.925668 10.123531 2.553372 15 C 1.296797 4.929684 6.484666 8.868314 2.546305 16 C 5.508258 4.199792 4.379272 12.879330 2.574753 17 C 5.473647 3.651670 4.517612 12.162306 2.547829 18 C 1.379048 6.023100 7.795243 6.865111 4.408482 19 C 6.841120 5.095197 4.850934 14.178260 3.864487 20 C 6.813192 4.641002 4.975532 13.518991 3.842108 21 C 6.042142 2.199896 1.322903 12.284032 3.533321 22 C 2.313750 6.499815 7.978165 7.767716 4.790065 23 C 7.379490 5.254615 5.111283 14.444917 4.328791 24 C 2.457352 6.731535 8.659783 5.389628 5.511427 25 C 6.437492 1.321988 1.355175 11.788096 4.084860 26 C 3.735582 7.966070 9.809885 4.831766 6.814773 27 C 2.838820 6.452232 8.555108 4.833233 5.539393 28 C 4.872909 8.810297 10.734195 3.509116 7.906570 29 C 4.221544 7.463592 9.596457 3.510560 6.832779 30 C 5.068342 8.587402 10.637957 2.595271 7.915569 31 C 6.469702 9.717053 11.783305 1.159827 9.236655 32 H 3.327570 4.962350 5.977437 10.938610 2.141268 33 H 2.953632 2.718873 4.199696 9.349403 2.163697 34 H 3.978899 3.304608 3.917327 10.979142 2.197512 35 H 2.804708 5.331905 7.108612 9.339622 2.827951 36 H 4.066924 5.511187 6.830739 11.085377 2.770620 37 H 3.275114 6.411637 7.883343 10.192948 3.500308 38 H 3.765272 1.996138 4.086614 9.639072 1.934737 39 H 5.243136 3.552157 4.839587 11.457819 2.711172 40 H 7.577117 5.915387 5.373675 15.021283 4.726319 41 H 7.552834 5.227862 5.581945 13.926074 4.710898 42 H 6.366254 3.227668 2.152016 12.879511 3.923507 43 H 3.356132 7.347497 8.724753 7.732909 5.806321 44 H 7.160524 2.101074 2.149842 11.988046 4.924122 45 H 4.091031 8.424272 10.120963 5.633839 7.123538 46 H 2.468040 5.637985 7.807769 5.651740 4.734988 47 H 5.836207 9.791416 11.655601 3.490589 8.895307 48 H 4.853910 7.547398 9.735168 3.492848 7.144965 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526254 2.528752 0.000000 14 C 1.532115 3.909994 3.078109 0.000000 15 C 1.507329 2.897086 3.869497 2.494696 0.000000 16 C 3.169940 3.087172 1.393688 3.847556 4.491771 17 C 3.562873 3.641463 1.394819 3.623502 4.909776 18 C 3.672237 4.402786 5.887658 4.292493 2.217508 19 C 4.449366 4.387756 2.448824 4.869606 5.830856 20 C 4.740708 4.801014 2.438337 4.686315 6.165446 21 C 4.828547 2.528758 3.455007 6.032529 5.410093 22 C 3.915560 4.544763 6.179278 4.770778 2.436450 23 C 5.074585 5.075563 2.792875 5.197096 6.527621 24 C 4.939418 5.511986 7.017431 5.350468 3.585203 25 C 5.612329 3.474293 4.081736 6.530761 6.170844 26 C 6.159584 6.691788 8.323208 6.587689 4.722708 27 C 5.221375 5.696017 7.002967 5.436132 4.123588 28 C 7.352494 7.803637 9.419781 7.672009 5.972100 29 C 6.582600 6.965222 8.270754 6.703746 5.508379 30 C 7.535453 7.923756 9.398104 7.723674 6.301569 31 C 8.916109 9.246818 10.699504 9.037525 7.718825 32 H 1.093566 2.823432 2.632586 2.150535 2.110573 33 H 2.842561 1.091703 3.462093 4.180643 2.622265 34 H 2.744916 1.089057 2.864833 4.224336 3.064532 35 H 2.166401 4.186607 3.544975 1.090471 2.752860 36 H 2.171145 4.246144 2.707708 1.092585 3.447077 37 H 2.163945 4.705922 4.019983 1.092507 2.726523 38 H 3.223695 2.422515 2.716327 3.776990 3.753567 39 H 3.747132 3.882947 2.129605 3.621603 4.933992 40 H 5.163907 5.067190 3.424239 5.653243 6.474375 41 H 5.620693 5.709969 3.422457 5.386062 7.020792 42 H 4.985375 2.864714 3.750218 6.271197 5.563188 43 H 4.950676 5.415586 7.178697 5.814336 3.496194 44 H 6.468055 4.457377 4.879957 7.254388 7.021512 45 H 6.339443 6.911489 8.605124 6.862591 4.847031 46 H 4.575707 5.048143 6.140477 4.718333 3.721261 47 H 8.288937 8.730229 10.411785 8.629126 6.866644 48 H 7.048930 7.364317 8.505917 7.056909 6.141200 16 17 18 19 20 16 C 0.000000 17 C 2.369722 0.000000 18 C 6.627968 6.794391 0.000000 19 C 1.383786 2.782825 7.989664 0.000000 20 C 2.755757 1.390590 8.133055 2.424285 0.000000 21 C 3.503121 4.152965 6.830225 4.224666 4.785996 22 C 6.652393 7.277876 1.367467 8.007335 8.547408 23 C 2.365087 2.384347 8.633152 1.386047 1.385025 24 C 7.896796 7.766715 1.475716 9.250551 9.139622 25 C 4.675798 4.180452 7.306975 5.288309 4.842649 26 C 9.120817 9.131338 2.510309 10.486278 10.498646 27 C 8.067660 7.524245 2.483249 9.374587 8.902678 28 C 10.308931 10.119084 3.780646 11.667214 11.499397 29 C 9.385724 8.689185 3.762904 10.674513 10.056081 30 C 10.429288 9.923361 4.269876 11.754463 11.300940 31 C 11.776641 11.142484 5.705296 13.086847 12.509662 32 H 2.753431 3.844339 4.310442 3.981221 4.814169 33 H 4.137565 4.473232 3.609991 5.461306 5.725481 34 H 2.924505 4.163897 4.685080 4.205058 5.162236 35 H 4.573141 3.832835 4.106377 5.595508 4.991239 36 H 3.389126 2.998921 5.355536 4.175097 3.850445 37 H 4.567125 4.625720 4.322655 5.534438 5.580584 38 H 3.998055 2.878857 4.908480 5.047160 4.192697 39 H 3.350037 1.083006 6.583918 3.865787 2.146103 40 H 2.151686 3.865191 8.644960 1.082420 3.409506 41 H 3.838781 2.163385 8.899943 3.399324 1.083100 42 H 3.403168 4.637539 7.079768 4.051901 5.151274 43 H 7.569227 8.314968 2.211929 8.913821 9.571541 44 H 5.560442 4.719842 8.034812 6.055951 5.273245 45 H 9.259959 9.533220 2.740588 10.625859 10.873235 46 H 7.289217 6.552358 2.671269 8.554074 7.922521 47 H 11.249160 11.154615 4.655520 12.615058 12.532632 48 H 9.710385 8.759392 4.630188 10.945395 10.094082 21 22 23 24 25 21 C 0.000000 22 C 6.879750 0.000000 23 C 4.794204 8.841038 0.000000 24 C 7.831692 2.538568 9.780697 0.000000 25 C 2.090242 7.712172 5.337706 8.008272 0.000000 26 C 8.956379 3.033333 11.088179 1.400292 9.210064 27 C 7.899055 3.763334 9.717069 1.400087 7.713671 28 C 9.984904 4.413441 12.185813 2.421514 10.026695 29 C 9.045021 4.946589 10.946891 2.421522 8.666516 30 C 10.026008 5.209401 12.123463 2.794358 9.781342 31 C 11.256990 6.620915 13.394913 4.229802 10.860490 32 H 4.832037 4.222211 4.842550 5.693606 5.970144 33 H 3.240708 3.837325 6.111857 4.603675 3.883702 34 H 2.645465 4.506858 5.150941 5.941799 4.135718 35 H 6.340933 4.877889 5.741586 4.913148 6.511701 36 H 6.021067 5.792349 4.342330 6.410444 6.494739 37 H 6.910477 4.659005 5.957937 5.393341 7.551693 38 H 3.707456 5.653465 5.091721 5.580961 3.188952 39 H 4.605782 7.257931 3.369883 7.385663 4.197473 40 H 4.711225 8.512590 2.161110 9.970308 6.014934 41 H 5.593866 9.417502 2.143793 9.809647 5.321439 42 H 1.080347 6.925121 4.875262 8.200786 3.149627 43 H 7.618132 1.079845 9.810934 2.943213 8.516108 44 H 3.134324 8.550959 5.900654 8.600333 1.080344 45 H 9.173264 2.746527 11.342646 2.161852 9.651728 46 H 7.210011 4.023722 8.801588 2.145956 6.906112 47 H 10.885184 5.077518 13.182003 3.404453 10.989029 48 H 9.312339 5.884856 11.087648 3.404658 8.695591 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805042 6.145935 8.074116 7.524363 8.389760 33 H 5.744770 4.810676 6.817084 6.047981 6.948015 34 H 7.008075 6.345499 8.214055 7.654697 8.499836 35 H 6.207992 4.753285 7.158060 5.933585 7.041448 36 H 7.668571 6.415706 8.736018 7.653738 8.731087 37 H 6.494379 5.650633 7.607799 6.897258 7.785096 38 H 6.940067 5.166800 7.779469 6.241353 7.477318 39 H 8.778615 6.965412 9.658670 8.037753 9.330808 40 H 11.148114 10.201848 12.377764 11.528994 12.553612 41 H 11.191351 9.445565 12.119475 10.520459 11.815832 42 H 9.257277 8.434490 10.368317 9.638382 10.542355 43 H 2.931371 4.299544 4.260167 5.300607 5.284871 44 H 9.805597 8.155391 10.514819 8.988902 10.142643 45 H 1.084376 3.401791 2.132088 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156872 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261764 3.316115 0.000000 34 H 9.863790 2.595874 1.778730 0.000000 35 H 8.290719 3.058536 4.274452 4.726642 0.000000 36 H 10.018355 2.494292 4.741466 4.533662 1.776111 37 H 9.103984 2.475914 4.896142 4.856742 1.774527 38 H 8.643445 4.034870 2.566634 3.477952 3.475488 39 H 10.481043 4.297701 4.508459 4.620030 3.511457 40 H 13.912669 4.513629 6.141314 4.679862 6.473319 41 H 12.961079 5.788902 6.573279 6.162799 5.545012 42 H 11.821776 4.754449 3.634881 2.541877 6.739213 43 H 6.625169 5.158063 4.668443 5.281237 5.936028 44 H 11.126385 6.907399 4.773580 5.187333 7.119388 45 H 4.584071 6.830933 6.002485 7.062472 6.641815 46 H 4.598855 5.583476 4.264730 5.810329 3.948738 47 H 2.674809 8.949358 7.732907 9.072875 8.159106 48 H 2.675666 8.055529 6.498016 8.157912 6.177789 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975380 4.812364 0.000000 39 H 3.135388 4.678245 2.401714 0.000000 40 H 4.986863 6.192070 6.023758 4.948128 0.000000 41 H 4.510881 6.278330 4.741091 2.495396 4.297308 42 H 6.247429 7.042210 4.523955 5.261123 4.306456 43 H 6.831425 5.626111 6.641796 8.315985 9.351599 44 H 7.182074 8.308152 3.713285 4.573573 6.813200 45 H 7.950658 6.658808 7.493770 9.290986 11.200014 46 H 5.620748 5.092417 4.207715 5.937747 9.433565 47 H 9.705356 8.495254 8.826137 10.719868 13.288444 48 H 7.922230 7.343403 6.295762 8.002657 11.857108 41 42 43 44 45 41 H 0.000000 42 H 6.049510 0.000000 43 H 10.460693 7.595511 0.000000 44 H 5.553246 4.165320 9.357837 0.000000 45 H 11.635330 9.352066 2.297337 10.328863 0.000000 46 H 8.421665 7.814513 4.764741 7.318170 4.294074 47 H 13.172877 11.222091 4.718026 11.487169 2.455937 48 H 10.455759 9.999472 6.316567 8.894720 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479676 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833373 0.0627954 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6021421271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5600031609 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000002 0.000000 -0.000002 Rot= 1.000000 0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2774 2538. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3122 594. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000406 -0.000002931 -0.000001818 2 9 0.000000272 -0.000001917 -0.000000345 3 9 -0.000000100 0.000001507 0.000000180 4 8 -0.000000190 0.000001359 0.000000468 5 7 0.000000101 -0.000000632 0.000002522 6 7 0.000000115 -0.000000368 -0.000001347 7 7 -0.000000074 0.000000423 0.000003056 8 7 0.000000313 -0.000000629 0.000004774 9 7 -0.000000184 0.000001651 -0.000000142 10 6 0.000000152 0.000000093 -0.000000037 11 6 0.000000074 -0.000000439 -0.000001621 12 6 0.000000161 -0.000001178 0.000001319 13 6 0.000000102 0.000000560 0.000000106 14 6 -0.000000197 0.000000939 -0.000002550 15 6 0.000000146 -0.000000763 -0.000001362 16 6 -0.000000105 -0.000000599 0.000000038 17 6 -0.000000401 0.000001953 0.000000187 18 6 0.000000103 -0.000001207 -0.000001413 19 6 0.000000002 -0.000000195 -0.000000156 20 6 -0.000000355 0.000002272 0.000000436 21 6 0.000000041 -0.000001254 0.000003460 22 6 0.000000356 -0.000002580 -0.000001702 23 6 -0.000000197 0.000001309 0.000000037 24 6 0.000000115 -0.000000580 -0.000001038 25 6 -0.000000030 0.000000347 0.000004424 26 6 0.000000177 -0.000001426 -0.000001485 27 6 -0.000000109 0.000000829 -0.000000570 28 6 0.000000062 -0.000000756 -0.000001215 29 6 -0.000000166 0.000001363 -0.000000320 30 6 -0.000000060 0.000000597 -0.000000662 31 6 -0.000000320 0.000001207 -0.000000374 32 1 0.000000109 -0.000001131 -0.000001828 33 1 0.000000182 -0.000001155 0.000001274 34 1 0.000000302 -0.000002151 0.000000953 35 1 -0.000000282 0.000001799 -0.000002228 36 1 -0.000000252 0.000001410 -0.000002570 37 1 -0.000000124 0.000000592 -0.000003644 38 1 -0.000000206 0.000001419 0.000001601 39 1 -0.000000405 0.000002682 0.000000505 40 1 0.000000153 -0.000001028 -0.000000328 41 1 -0.000000444 0.000003354 0.000000623 42 1 0.000000450 -0.000002339 0.000002903 43 1 0.000000506 -0.000003580 -0.000001810 44 1 -0.000000150 0.000001274 0.000005287 45 1 0.000000323 -0.000002438 -0.000001967 46 1 -0.000000204 0.000001339 -0.000000313 47 1 0.000000193 -0.000001396 -0.000001476 48 1 -0.000000358 0.000002393 0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005287 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000089 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 1.19D-10 DEPred=-5.20D-11 R=-2.29D+00 Trust test=-2.29D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00303 0.00384 0.00511 0.00575 0.00672 Eigenvalues --- 0.01007 0.01240 0.01438 0.01577 0.01825 Eigenvalues --- 0.01854 0.02005 0.02092 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02229 0.02251 0.02261 0.02279 Eigenvalues --- 0.02284 0.02307 0.02434 0.02495 0.02516 Eigenvalues --- 0.02801 0.03180 0.03929 0.04453 0.05038 Eigenvalues --- 0.05396 0.05430 0.05615 0.05661 0.05727 Eigenvalues --- 0.05914 0.06196 0.06504 0.06692 0.08521 Eigenvalues --- 0.08559 0.09002 0.09449 0.11591 0.12699 Eigenvalues --- 0.14490 0.15387 0.15489 0.15875 0.15999 Eigenvalues --- 0.16000 0.16003 0.16005 0.16009 0.16033 Eigenvalues --- 0.16056 0.16112 0.16176 0.16369 0.17344 Eigenvalues --- 0.18712 0.20460 0.21994 0.22107 0.22770 Eigenvalues --- 0.23079 0.23289 0.24086 0.24108 0.24429 Eigenvalues --- 0.24761 0.24925 0.24988 0.25119 0.25562 Eigenvalues --- 0.25851 0.26098 0.27094 0.27928 0.27972 Eigenvalues --- 0.29062 0.29730 0.30599 0.32011 0.32598 Eigenvalues --- 0.33054 0.33118 0.34057 0.34516 0.34557 Eigenvalues --- 0.34636 0.34681 0.34879 0.35082 0.35451 Eigenvalues --- 0.35487 0.35503 0.35583 0.35646 0.35714 Eigenvalues --- 0.35728 0.35924 0.36011 0.36090 0.36409 Eigenvalues --- 0.37126 0.40146 0.42220 0.42534 0.42804 Eigenvalues --- 0.43615 0.43726 0.44638 0.45969 0.46431 Eigenvalues --- 0.46726 0.47271 0.47556 0.47882 0.47931 Eigenvalues --- 0.48648 0.49154 0.50144 0.50725 0.51573 Eigenvalues --- 0.52586 0.53607 0.55190 0.56443 0.61267 Eigenvalues --- 0.64452 0.66820 1.27948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.43683195D-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= 3.02705322D-03 Quartic linear search produced a step of -0.87787. Iteration 1 RMS(Cart)= 0.00002867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 0.00000 -0.00000 3.24297 R3 2.55662 0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 -0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 -0.00000 0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 -0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 -0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 -0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 -0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 -0.00000 0.00000 2.63583 R26 2.06069 0.00000 -0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 -0.00000 0.00000 2.04658 R32 2.58414 -0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 0.00000 0.00000 -0.00000 0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 -0.00000 0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 0.00000 -0.00000 2.04676 R38 2.04156 -0.00000 -0.00000 0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 -0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 0.00000 0.00000 -0.00000 0.00000 2.64578 R42 2.04155 -0.00000 -0.00000 0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 0.00000 -0.00000 2.61830 R44 2.04917 -0.00000 -0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 -0.00000 0.00000 2.61912 R46 2.04757 0.00000 -0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 0.00000 0.00000 -0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 -0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 -0.00000 -0.00000 0.00000 -0.00000 1.56136 A2 1.87570 -0.00000 -0.00000 0.00000 -0.00000 1.87569 A3 2.09720 0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 0.00000 0.00000 -0.00000 0.00000 1.91070 A5 2.26821 -0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 -0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 0.00000 0.00000 1.79173 A8 1.79082 0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 0.00000 0.00000 -0.00000 0.00000 1.87538 A10 1.90163 -0.00000 -0.00000 0.00000 -0.00000 1.90163 A11 1.92960 -0.00000 -0.00000 0.00000 0.00000 1.92960 A12 1.92490 -0.00000 -0.00000 0.00000 -0.00000 1.92490 A13 1.91008 -0.00000 -0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 -0.00000 0.00000 1.92177 A15 1.94445 -0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 -0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85630 0.00000 -0.00000 0.00000 -0.00000 1.85630 A18 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 -0.00000 0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.08228 A40 2.04210 0.00000 0.00000 -0.00000 0.00000 2.04210 A41 2.15879 -0.00000 -0.00000 0.00000 -0.00000 2.15878 A42 2.13251 0.00000 0.00000 0.00000 0.00000 2.13251 A43 2.05890 0.00000 -0.00000 -0.00000 -0.00000 2.05890 A44 2.09175 -0.00000 -0.00000 0.00000 0.00000 2.09175 A45 2.00355 0.00000 -0.00000 -0.00000 -0.00000 2.00355 A46 2.07296 0.00000 0.00000 -0.00000 -0.00000 2.07296 A47 2.20659 -0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04676 0.00000 0.00000 -0.00000 0.00000 2.04676 A49 2.11199 -0.00000 -0.00000 0.00000 0.00000 2.11199 A50 2.12443 -0.00000 -0.00000 -0.00000 -0.00000 2.12443 A51 2.06676 0.00000 -0.00000 -0.00000 -0.00000 2.06676 A52 2.12037 -0.00000 -0.00000 0.00000 -0.00000 2.12037 A53 2.09606 0.00000 0.00000 -0.00000 0.00000 2.09606 A54 1.92810 -0.00000 -0.00000 0.00000 -0.00000 1.92810 A55 2.14125 -0.00000 -0.00000 0.00000 -0.00000 2.14125 A56 2.21382 0.00000 0.00000 -0.00000 0.00000 2.21382 A57 1.92114 0.00000 0.00000 -0.00000 0.00000 1.92114 A58 2.11133 -0.00000 -0.00000 -0.00000 -0.00000 2.11133 A59 2.25062 -0.00000 0.00000 0.00000 0.00000 2.25062 A60 2.06846 -0.00000 -0.00000 0.00000 -0.00000 2.06846 A61 2.08445 -0.00000 -0.00000 0.00000 0.00000 2.08445 A62 2.13027 0.00000 0.00000 -0.00000 0.00000 2.13027 A63 2.12162 -0.00000 -0.00000 0.00000 0.00000 2.12162 A64 2.08392 0.00000 0.00000 -0.00000 0.00000 2.08392 A65 2.07764 0.00000 -0.00000 -0.00000 -0.00000 2.07764 A66 2.00330 0.00000 0.00000 -0.00000 -0.00000 2.00330 A67 2.12355 -0.00000 -0.00000 -0.00000 -0.00000 2.12355 A68 2.15632 -0.00000 -0.00000 0.00000 0.00000 2.15632 A69 2.10725 -0.00000 0.00000 -0.00000 0.00000 2.10725 A70 2.10143 -0.00000 0.00000 0.00000 0.00000 2.10143 A71 2.07443 0.00000 -0.00000 -0.00000 -0.00000 2.07443 A72 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A73 2.07690 0.00000 0.00000 -0.00000 0.00000 2.07690 A74 2.09931 0.00000 -0.00000 -0.00000 -0.00000 2.09931 A75 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A76 2.09973 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-0.00000 0.01047 D10 -1.02961 0.00000 0.00002 0.00000 0.00002 -1.02959 D11 1.05560 0.00000 0.00002 0.00000 0.00002 1.05563 D12 3.11980 0.00000 0.00002 0.00000 0.00002 3.11983 D13 1.97006 0.00000 0.00004 0.00001 0.00005 1.97011 D14 -2.22791 0.00000 0.00004 0.00001 0.00005 -2.22786 D15 -0.16371 0.00000 0.00004 0.00001 0.00005 -0.16366 D16 -0.01670 -0.00000 0.00000 0.00000 0.00000 -0.01669 D17 3.13073 0.00000 0.00000 -0.00000 -0.00000 3.13073 D18 -3.02820 -0.00000 -0.00002 -0.00001 -0.00002 -3.02822 D19 0.11922 -0.00000 -0.00002 -0.00001 -0.00002 0.11919 D20 -0.00615 -0.00000 -0.00000 0.00000 -0.00000 -0.00615 D21 -3.13959 -0.00000 0.00000 0.00001 0.00001 -3.13959 D22 0.00176 0.00000 0.00000 -0.00000 0.00000 0.00176 D23 -3.12652 0.00000 -0.00000 -0.00000 -0.00000 -3.12652 D24 -0.00118 0.00000 0.00000 -0.00000 0.00000 -0.00118 D25 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D26 0.01477 0.00000 -0.00000 -0.00000 -0.00000 0.01477 D27 -3.13295 -0.00000 0.00000 0.00000 0.00000 -3.13295 D28 -0.00840 -0.00000 -0.00000 0.00000 0.00000 -0.00840 D29 3.13876 -0.00000 -0.00000 0.00000 -0.00000 3.13876 D30 -0.91473 -0.00000 0.00001 -0.00000 0.00001 -0.91472 D31 1.25521 0.00000 0.00001 -0.00000 0.00001 1.25522 D32 -2.98206 0.00000 0.00001 -0.00000 0.00001 -2.98205 D33 -2.98532 0.00000 0.00001 -0.00000 0.00001 -2.98532 D34 -0.81538 0.00000 0.00001 -0.00000 0.00001 -0.81537 D35 1.23053 0.00000 0.00001 -0.00000 0.00001 1.23054 D36 1.18116 -0.00000 0.00001 -0.00000 0.00001 1.18117 D37 -2.93208 0.00000 0.00001 -0.00000 0.00001 -2.93207 D38 -0.88617 -0.00000 0.00001 -0.00000 0.00001 -0.88616 D39 1.23295 -0.00000 0.00001 -0.00000 0.00001 1.23296 D40 -0.85108 0.00000 0.00001 -0.00000 0.00001 -0.85107 D41 -2.95796 0.00000 0.00001 -0.00000 0.00001 -2.95795 D42 -2.99576 -0.00000 0.00001 -0.00000 0.00001 -2.99575 D43 1.20340 0.00000 0.00001 -0.00000 0.00001 1.20340 D44 -0.90349 0.00000 0.00001 -0.00000 0.00001 -0.90348 D45 -0.88603 -0.00000 0.00001 -0.00000 0.00001 -0.88602 D46 -2.97006 0.00000 0.00001 -0.00000 0.00000 -2.97005 D47 1.20624 0.00000 0.00001 -0.00000 0.00000 1.20625 D48 -3.06602 0.00000 0.00001 -0.00000 0.00001 -3.06601 D49 0.07037 0.00000 0.00002 -0.00000 0.00002 0.07039 D50 1.15479 0.00000 0.00001 -0.00000 0.00001 1.15480 D51 -1.99200 0.00000 0.00002 -0.00000 0.00002 -1.99199 D52 -0.96381 0.00000 0.00001 -0.00000 0.00001 -0.96380 D53 2.17259 0.00000 0.00002 0.00000 0.00002 2.17261 D54 1.11837 -0.00000 0.00000 0.00000 0.00000 1.11837 D55 -0.98362 -0.00000 0.00000 0.00000 0.00000 -0.98361 D56 -3.07213 -0.00000 0.00000 0.00000 0.00001 -3.07212 D57 -1.07085 0.00000 0.00000 0.00000 0.00000 -1.07084 D58 3.11035 0.00000 0.00000 0.00000 0.00000 3.11036 D59 1.02184 0.00000 0.00000 0.00000 0.00000 1.02185 D60 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12354 D61 1.05766 -0.00000 0.00000 0.00000 0.00000 1.05766 D62 -1.03085 -0.00000 0.00000 0.00000 0.00000 -1.03085 D63 1.93034 -0.00000 0.00000 0.00001 0.00001 1.93035 D64 -1.21996 -0.00000 0.00000 0.00000 0.00000 -1.21996 D65 -2.17244 -0.00000 0.00000 0.00001 0.00001 -2.17243 D66 0.96045 -0.00000 0.00000 0.00000 0.00000 0.96045 D67 -0.10455 0.00000 0.00000 0.00001 0.00001 -0.10455 D68 3.02833 0.00000 0.00000 0.00000 0.00000 3.02833 D69 -0.00323 0.00000 0.00000 -0.00000 0.00000 -0.00323 D70 3.13198 0.00000 0.00000 -0.00000 0.00000 3.13198 D71 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D72 -0.00463 -0.00000 -0.00000 -0.00000 -0.00000 -0.00463 D73 -3.13399 -0.00000 -0.00000 0.00000 -0.00000 -3.13400 D74 0.01524 0.00000 -0.00000 -0.00000 -0.00000 0.01524 D75 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13122 0.00000 0.00000 -0.00000 0.00000 -3.13122 D77 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D78 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00162 D79 0.00299 0.00000 0.00000 -0.00000 0.00000 0.00299 D80 -3.13697 -0.00000 -0.00000 0.00000 -0.00000 -3.13697 D81 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D82 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D83 3.13442 -0.00000 -0.00000 0.00000 -0.00000 3.13442 D84 -0.00711 -0.00000 -0.00000 0.00000 0.00000 -0.00711 D85 0.00341 0.00000 -0.00000 -0.00000 -0.00000 0.00341 D86 -3.12310 -0.00000 -0.00000 -0.00000 -0.00001 -3.12311 D87 3.13050 0.00000 0.00000 0.00000 0.00000 3.13051 D88 0.00399 -0.00000 -0.00000 0.00000 -0.00000 0.00399 D89 -2.92811 -0.00000 -0.00004 -0.00001 -0.00004 -2.92815 D90 0.21518 -0.00000 -0.00004 -0.00001 -0.00004 0.21514 D91 0.22851 -0.00000 -0.00004 -0.00001 -0.00005 0.22846 D92 -2.91139 -0.00000 -0.00004 -0.00001 -0.00005 -2.91144 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00069 -0.00000 -0.00000 0.00000 0.00000 0.00069 D95 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 D96 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D97 3.13973 0.00000 0.00000 -0.00000 0.00000 3.13973 D98 -0.00241 -0.00000 -0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13912 -0.00000 -0.00000 0.00000 -0.00000 3.13912 D101 -3.13027 0.00000 -0.00000 -0.00000 -0.00000 -3.13027 D102 0.02490 -0.00000 -0.00000 -0.00000 -0.00000 0.02489 D103 0.00963 0.00000 -0.00000 -0.00000 -0.00000 0.00963 D104 -3.11839 -0.00000 -0.00000 -0.00000 -0.00000 -3.11839 D105 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D106 -0.00718 -0.00000 0.00000 0.00000 0.00000 -0.00718 D107 -0.00762 0.00000 0.00000 -0.00000 0.00000 -0.00762 D108 3.13607 -0.00000 -0.00000 0.00000 0.00000 3.13607 D109 -0.00514 -0.00000 -0.00000 0.00000 0.00000 -0.00514 D110 -3.13997 -0.00000 -0.00000 0.00000 -0.00000 -3.13997 D111 3.12308 -0.00000 0.00000 0.00000 0.00000 3.12309 D112 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D113 0.00116 -0.00000 -0.00000 0.00000 -0.00000 0.00116 D114 -3.13859 -0.00000 -0.00000 0.00000 -0.00000 -3.13859 D115 3.14063 0.00000 0.00000 -0.00000 0.00000 3.14063 D116 0.00088 0.00000 -0.00000 -0.00000 -0.00000 0.00087 D117 -0.00146 0.00000 0.00000 -0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 -0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 -0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.814066D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758889 -1.708899 2.595366 2 9 0 -3.549899 -0.981862 1.771365 3 9 0 -6.992977 -0.952891 -1.393271 4 8 0 -0.814893 0.231192 -1.270366 5 7 0 -2.111725 2.017694 0.699427 6 7 0 1.553703 -1.055942 0.250858 7 7 0 -1.843991 2.724641 -0.423031 8 7 0 -3.651456 3.571108 0.626979 9 7 0 8.626120 1.001741 -1.667488 10 6 0 -1.512630 -0.224616 -0.138025 11 6 0 -0.879757 -1.584677 0.284831 12 6 0 -1.359977 0.815570 0.999489 13 6 0 -2.998398 -0.432618 -0.467548 14 6 0 -0.817424 -2.562696 -0.892866 15 6 0 0.487347 -1.413741 0.896262 16 6 0 -3.943222 -0.796310 0.490265 17 6 0 -3.470652 -0.255252 -1.767947 18 6 0 2.655984 -0.987370 1.076719 19 6 0 -5.286857 -0.977076 0.213083 20 6 0 -4.810287 -0.426557 -2.099268 21 6 0 -3.195483 2.528530 1.301659 22 6 0 2.413462 -1.305290 2.384417 23 6 0 -5.696581 -0.784501 -1.096943 24 6 0 3.950455 -0.574593 0.500787 25 6 0 -2.794210 3.643731 -0.420090 26 6 0 5.148904 -0.723970 1.209464 27 6 0 3.985160 -0.018177 -0.783519 28 6 0 6.353259 -0.318261 0.657504 29 6 0 5.184376 0.389009 -1.346557 30 6 0 6.374166 0.241665 -0.625173 31 6 0 7.619613 0.661829 -1.202082 32 1 0 -1.533295 -2.001974 1.055959 33 1 0 -0.304793 1.077919 1.097335 34 1 0 -1.724113 0.427695 1.949754 35 1 0 -0.155894 -2.177035 -1.669249 36 1 0 -1.812402 -2.713209 -1.318434 37 1 0 -0.436376 -3.529178 -0.554804 38 1 0 -1.006735 1.179325 -1.369373 39 1 0 -2.756414 0.018039 -2.534809 40 1 0 -5.984389 -1.255944 0.992387 41 1 0 -5.164700 -0.286471 -3.113108 42 1 0 -3.603697 2.118395 2.213963 43 1 0 3.097940 -1.312061 3.219587 44 1 0 -2.863444 4.390511 -1.197694 45 1 0 5.150332 -1.171947 2.196979 46 1 0 3.058045 0.092319 -1.333323 47 1 0 7.277073 -0.438568 1.211711 48 1 0 5.203443 0.821591 -2.340408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446708 0.000000 3 F 8.750554 4.676596 0.000000 4 O 4.602677 4.266602 6.291731 0.000000 5 N 5.071736 3.494958 6.085258 2.958623 0.000000 6 N 2.560235 5.325803 8.703994 3.095332 4.804562 7 N 5.961710 4.632888 6.401379 2.827421 1.353280 8 N 7.155708 4.695686 5.976096 4.775044 2.188404 9 N 9.349482 12.806866 15.743315 9.480726 11.042453 10 C 3.851535 2.893036 5.669235 1.405986 2.467427 11 C 2.835343 3.114936 6.370764 2.391699 3.829714 12 C 3.661880 2.936377 6.370513 2.406420 1.449229 13 C 5.012738 2.370349 4.133316 2.419268 2.855179 14 C 3.921925 4.130808 6.401509 2.819277 5.019022 15 C 1.745798 4.153514 7.836427 3.015943 4.309138 16 C 5.232028 1.352905 3.587928 3.733902 3.364037 17 C 6.248248 3.613997 3.610243 2.745409 3.619516 18 C 2.534929 6.244641 9.960145 4.363564 5.648346 19 C 6.539257 2.333515 2.343459 4.864052 4.391656 20 C 7.395925 4.108375 2.353634 4.133145 4.592307 21 C 5.938564 3.559366 5.814112 4.190499 1.340958 22 C 1.716104 6.003508 10.142791 5.112778 5.861633 23 C 7.494048 3.588090 1.340451 4.989247 4.891874 24 C 3.982462 7.618106 11.112572 5.147311 6.596169 25 C 7.097051 5.173939 6.301242 4.035603 2.088803 26 C 4.707764 8.720746 12.419819 6.529071 7.777763 27 C 4.968323 8.014564 11.034717 4.831119 6.596659 28 C 6.081624 9.987671 13.517782 7.443183 8.781481 29 C 6.286884 9.374875 12.251155 6.001828 7.750598 30 C 6.760763 10.282387 13.442375 7.217961 8.770359 31 C 8.192100 11.674806 14.702777 8.445768 10.007650 32 H 2.776648 2.370469 6.075148 3.303774 4.076693 33 H 3.337944 3.902272 7.420183 2.565767 2.075214 34 H 3.338734 2.313475 6.390834 3.351786 2.059529 35 H 4.386676 4.978507 6.951287 2.528427 5.199198 36 H 4.789364 3.945037 5.471990 3.109153 5.151971 37 H 3.829575 4.646924 7.094314 3.846516 5.928548 38 H 5.213293 4.582865 6.354684 0.972400 2.490743 39 H 6.454330 4.491387 4.493804 2.326747 3.856750 40 H 6.945970 2.570733 2.607769 5.835693 5.079375 41 H 8.348586 5.191265 2.597027 4.752315 5.400486 42 H 5.815996 3.132153 5.825131 4.845567 2.128366 43 H 2.453221 6.811764 11.101084 6.152363 6.676758 44 H 8.044340 6.176482 6.755978 4.637001 3.129602 45 H 4.442050 8.712709 12.664827 7.040966 8.071800 46 H 4.895417 7.379558 10.105399 3.875938 5.879257 47 H 6.783433 10.855031 14.514984 8.490535 9.718292 48 H 7.107694 9.837688 12.361169 6.141166 8.011426 6 7 8 9 10 6 N 0.000000 7 N 5.127500 0.000000 8 N 6.974578 2.255207 0.000000 9 N 7.611385 10.683646 12.751671 0.000000 10 C 3.200739 2.981467 4.423497 10.326542 0.000000 11 C 2.490470 4.472252 5.863574 10.043048 1.558557 12 C 3.542956 2.429482 3.603141 10.337774 1.548944 13 C 4.650405 3.361982 4.201702 11.773982 1.536020 14 C 3.033258 5.406525 6.925692 10.123526 2.553372 15 C 1.296797 4.929693 6.484668 8.868314 2.546307 16 C 5.508258 4.199758 4.379287 12.879333 2.574753 17 C 5.473647 3.651655 4.517676 12.162319 2.547829 18 C 1.379048 6.023126 7.795241 6.865111 4.408485 19 C 6.841119 5.095162 4.850961 14.178265 3.864487 20 C 6.813192 4.640983 4.975604 13.519005 3.842108 21 C 6.042135 2.199896 1.322903 12.284023 3.533341 22 C 2.313750 6.499847 7.978163 7.767718 4.790070 23 C 7.379489 5.254586 5.111337 14.444927 4.328791 24 C 2.457352 6.731567 8.659781 5.389628 5.511430 25 C 6.437503 1.321988 1.355175 11.788132 4.084864 26 C 3.735586 7.966087 9.809859 4.831766 6.814772 27 C 2.838816 6.452287 8.555138 4.833233 5.539402 28 C 4.872912 8.810319 10.734172 3.509116 7.906570 29 C 4.221540 7.463647 9.596486 3.510561 6.832787 30 C 5.068341 8.587441 10.637960 2.595271 7.915573 31 C 6.469701 9.717094 11.783309 1.159827 9.236659 32 H 3.327570 4.962341 5.977447 10.938610 2.141267 33 H 2.953624 2.718885 4.199688 9.349398 2.163697 34 H 3.978882 3.304609 3.917324 10.979130 2.197511 35 H 2.804707 5.331900 7.108640 9.339614 2.827953 36 H 4.066924 5.511166 6.830768 11.085370 2.770618 37 H 3.275118 6.411629 7.883363 10.192944 3.500308 38 H 3.765290 1.996137 4.086636 9.639103 1.934735 39 H 5.243137 3.552156 4.839659 11.457835 2.711172 40 H 7.577116 5.915349 5.373688 15.021286 4.726319 41 H 7.552833 5.227850 5.582031 13.926092 4.710898 42 H 6.366238 3.227667 2.152016 12.879480 3.923533 43 H 3.356132 7.347538 8.724752 7.732914 5.806329 44 H 7.160541 2.101074 2.149842 11.988100 4.924124 45 H 4.091038 8.424275 10.120917 5.633837 7.123535 46 H 2.468031 5.638059 7.807827 5.651741 4.735004 47 H 5.836210 9.791429 11.655564 3.490588 8.895305 48 H 4.853904 7.547467 9.735218 3.492849 7.144976 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909994 3.078112 0.000000 15 C 1.507329 2.897083 3.869496 2.494695 0.000000 16 C 3.169943 3.087170 1.393689 3.847568 4.491770 17 C 3.562864 3.641471 1.394819 3.623489 4.909772 18 C 3.672237 4.402783 5.887660 4.292491 2.217508 19 C 4.449366 4.387756 2.448824 4.869614 5.830853 20 C 4.740700 4.801022 2.438337 4.686304 6.165441 21 C 4.828561 2.528758 3.455045 6.032552 5.410091 22 C 3.915560 4.544768 6.179279 4.770774 2.436449 23 C 5.074581 5.075567 2.792874 5.197094 6.527616 24 C 4.939418 5.511982 7.017434 5.350466 3.585203 25 C 5.612334 3.474294 4.081736 6.530768 6.170852 26 C 6.159588 6.691772 8.323208 6.587699 4.722710 27 C 5.221371 5.696029 7.002977 5.436115 4.123585 28 C 7.352497 7.803623 9.419783 7.672016 5.972102 29 C 6.582596 6.965232 8.270763 6.703731 5.508378 30 C 7.535452 7.923754 9.398110 7.723670 6.301569 31 C 8.916108 9.246815 10.699510 9.037520 7.718824 32 H 1.093566 2.823435 2.632580 2.150534 2.110573 33 H 2.842563 1.091703 3.462094 4.180642 2.622267 34 H 2.744913 1.089057 2.864837 4.224335 3.064521 35 H 2.166401 4.186606 3.544983 1.090471 2.752858 36 H 2.171145 4.246144 2.707709 1.092585 3.447077 37 H 2.163945 4.705922 4.019982 1.092507 2.726524 38 H 3.223697 2.422521 2.716316 3.776985 3.753582 39 H 3.747120 3.882957 2.129605 3.621581 4.933987 40 H 5.163910 5.067189 3.424239 5.653256 6.474373 41 H 5.620682 5.709979 3.422457 5.386045 7.020785 42 H 4.985393 2.864713 3.750275 6.271229 5.563180 43 H 4.950676 5.415596 7.178699 5.814330 3.496194 44 H 6.468057 4.457379 4.879949 7.254392 7.021524 45 H 6.339451 6.911464 8.605122 6.862612 4.847036 46 H 4.575699 5.048171 6.140491 4.718301 3.721257 47 H 8.288941 8.730208 10.411784 8.629139 6.866647 48 H 7.048924 7.364335 8.505930 7.056884 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627967 6.794393 0.000000 19 C 1.383786 2.782825 7.989662 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503146 4.153028 6.830213 4.224703 4.786066 22 C 6.652391 7.277878 1.367467 8.007330 8.547406 23 C 2.365087 2.384347 8.633151 1.386047 1.385025 24 C 7.896797 7.766721 1.475716 9.250551 9.139628 25 C 4.675781 4.180474 7.306993 5.288294 4.842669 26 C 9.120813 9.131343 2.510309 10.486275 10.498650 27 C 8.067667 7.524256 2.483249 9.374594 8.902688 28 C 10.308928 10.119091 3.780646 11.667212 11.499403 29 C 9.385731 8.689197 3.762904 10.674521 10.056093 30 C 10.429290 9.923372 4.269876 11.754466 11.300950 31 C 11.776644 11.142496 5.705296 13.086851 12.509674 32 H 2.753431 3.844325 4.310442 3.981216 4.814153 33 H 4.137564 4.473237 3.609992 5.461307 5.725486 34 H 2.924507 4.163906 4.685066 4.205063 5.162247 35 H 4.573156 3.832833 4.106373 5.595522 4.991239 36 H 3.389143 2.998901 5.355535 4.175110 3.850428 37 H 4.567133 4.625703 4.322655 5.534442 5.580567 38 H 3.998042 2.878847 4.908507 5.047146 4.192686 39 H 3.350037 1.083006 6.583922 3.865787 2.146103 40 H 2.151686 3.865191 8.644957 1.082420 3.409506 41 H 3.838781 2.163385 8.899944 3.399324 1.083099 42 H 3.403222 4.637619 7.079739 4.051974 5.151369 43 H 7.569224 8.314971 2.211930 8.913815 9.571540 44 H 5.560417 4.719853 8.034839 6.055924 5.273251 45 H 9.259952 9.533223 2.740589 10.625853 10.873237 46 H 7.289230 6.552373 2.671270 8.554085 7.922534 47 H 11.249154 11.154620 4.655520 12.615054 12.532637 48 H 9.710395 8.759407 4.630188 10.945406 10.094097 21 22 23 24 25 21 C 0.000000 22 C 6.879739 0.000000 23 C 4.794263 8.841034 0.000000 24 C 7.831679 2.538568 9.780700 0.000000 25 C 2.090242 7.712193 5.337707 8.008294 0.000000 26 C 8.956342 3.033330 11.088179 1.400292 9.210066 27 C 7.899071 3.763338 9.717077 1.400087 7.713722 28 C 9.984870 4.413440 12.185815 2.421514 10.026703 29 C 9.045034 4.946593 10.946902 2.421522 8.666568 30 C 10.025997 5.209403 12.123470 2.794359 9.781372 31 C 11.256980 6.620917 13.394922 4.229802 10.860523 32 H 4.832050 4.222211 4.842538 5.693606 5.970143 33 H 3.240696 3.837340 6.111861 4.603672 3.883705 34 H 2.645462 4.506850 5.150950 5.941785 4.135717 35 H 6.340957 4.877883 5.741593 4.913143 6.511715 36 H 6.021099 5.792346 4.342329 6.410441 6.494741 37 H 6.910496 4.658999 5.957929 5.393341 7.551698 38 H 3.707477 5.653495 5.091708 5.580991 3.188966 39 H 4.605847 7.257934 3.369882 7.385672 4.197512 40 H 4.711251 8.512583 2.161110 9.970307 6.014910 41 H 5.593944 9.417501 2.143793 9.809653 5.321471 42 H 1.080347 6.925091 4.875353 8.200755 3.149627 43 H 7.618121 1.079845 9.810930 2.943215 8.516135 44 H 3.134324 8.550989 5.900641 8.600367 1.080344 45 H 9.173209 2.746520 11.342644 2.161853 9.651713 46 H 7.210053 4.023729 8.801600 2.145956 6.906187 47 H 10.885136 5.077515 13.182004 3.404453 10.989025 48 H 9.312370 5.884861 11.087662 3.404658 8.695663 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805046 6.145932 8.074118 7.524360 8.389760 33 H 5.744753 4.810690 6.817068 6.047990 6.948011 34 H 7.008047 6.345501 8.214030 7.654697 8.499823 35 H 6.208001 4.753264 7.158065 5.933565 7.041441 36 H 7.668580 6.415688 8.736024 7.653721 8.731082 37 H 6.494396 5.650612 7.607813 6.897239 7.785094 38 H 6.940088 5.166842 7.779492 6.241392 7.477349 39 H 8.778623 6.965425 9.658680 8.037768 9.330821 40 H 11.148109 10.201853 12.377760 11.529000 12.553614 41 H 11.191357 9.445576 12.119484 10.520473 11.815845 42 H 9.257218 8.434489 10.368261 9.638378 10.542323 43 H 2.931365 4.299552 4.260165 5.300615 5.284875 44 H 9.805613 8.155455 10.514842 8.988971 10.142689 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796444 0.000000 33 H 8.261759 3.316123 0.000000 34 H 9.863777 2.595876 1.778730 0.000000 35 H 8.290712 3.058536 4.274446 4.726639 0.000000 36 H 10.018349 2.494293 4.741464 4.533666 1.776111 37 H 9.103980 2.475912 4.896143 4.856739 1.774528 38 H 8.643475 4.034869 2.566643 3.477957 3.475487 39 H 10.481057 4.297684 4.508465 4.620040 3.511445 40 H 13.912671 4.513628 6.141314 4.679865 6.473335 41 H 12.961094 5.788883 6.573286 6.162811 5.545007 42 H 11.821745 4.754470 3.634862 2.541872 6.739244 43 H 6.625174 5.158062 4.668463 5.281233 5.936020 44 H 11.126435 6.907396 4.773585 5.187333 7.119400 45 H 4.584070 6.830941 6.002458 7.062434 6.641835 46 H 4.598855 5.583470 4.264761 5.810345 3.948698 47 H 2.674809 8.949362 7.732884 9.072842 8.159117 48 H 2.675666 8.055524 6.498033 8.157921 6.177759 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975364 4.812363 0.000000 39 H 3.135354 4.678220 2.401708 0.000000 40 H 4.986882 6.192079 6.023744 4.948128 0.000000 41 H 4.510856 6.278305 4.741081 2.495395 4.297308 42 H 6.247477 7.042235 4.523977 5.261200 4.306518 43 H 6.831421 5.626102 6.641831 8.315991 9.351591 44 H 7.182069 8.308155 3.713295 4.573603 6.813164 45 H 7.950679 6.658841 7.493786 9.290992 11.200005 46 H 5.620717 5.092378 4.207769 5.937762 9.433576 47 H 9.705368 8.495277 8.826157 10.719877 13.288437 48 H 7.922204 7.343373 6.295807 8.002675 11.857118 41 42 43 44 45 41 H 0.000000 42 H 6.049611 0.000000 43 H 10.460692 7.595476 0.000000 44 H 5.553265 4.165320 9.357874 0.000000 45 H 11.635334 9.351988 2.297319 10.328860 0.000000 46 H 8.421678 7.814540 4.764752 7.318257 4.294074 47 H 13.172885 11.222020 4.718019 11.487181 2.455936 48 H 10.455776 9.999486 6.316578 8.894810 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833366 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6008629792 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5587241063 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3342 2933. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000392 -0.000002800 -0.000001881 2 9 0.000000258 -0.000001826 -0.000000330 3 9 -0.000000218 0.000001544 0.000000173 4 8 -0.000000314 0.000001347 0.000000443 5 7 0.000000280 -0.000000225 0.000002696 6 7 0.000000099 -0.000000565 -0.000001364 7 7 -0.000000180 0.000000338 0.000003567 8 7 -0.000000010 -0.000000495 0.000004726 9 7 -0.000000260 0.000001694 -0.000000087 10 6 -0.000000092 0.000000074 0.000000131 11 6 0.000000011 -0.000000225 -0.000001541 12 6 -0.000000071 -0.000001002 0.000001113 13 6 -0.000000109 0.000000366 0.000000005 14 6 -0.000000187 0.000000904 -0.000002558 15 6 0.000000163 -0.000001074 -0.000001469 16 6 0.000000134 -0.000000582 -0.000000270 17 6 -0.000000225 0.000002011 0.000000490 18 6 0.000000176 -0.000001234 -0.000001302 19 6 0.000000003 -0.000000123 -0.000000088 20 6 -0.000000297 0.000002239 0.000000361 21 6 0.000000414 -0.000001926 0.000003258 22 6 0.000000306 -0.000002491 -0.000001660 23 6 -0.000000204 0.000001227 0.000000122 24 6 0.000000082 -0.000000605 -0.000001145 25 6 0.000000207 0.000000303 0.000004144 26 6 0.000000227 -0.000001482 -0.000001545 27 6 -0.000000129 0.000000902 -0.000000565 28 6 0.000000053 -0.000000713 -0.000001253 29 6 -0.000000167 0.000001311 -0.000000249 30 6 -0.000000082 0.000000603 -0.000000628 31 6 -0.000000164 0.000001189 -0.000000420 32 1 0.000000197 -0.000001121 -0.000001794 33 1 0.000000196 -0.000001277 0.000001201 34 1 0.000000404 -0.000002047 0.000000866 35 1 -0.000000293 0.000001791 -0.000002222 36 1 -0.000000232 0.000001400 -0.000002537 37 1 -0.000000099 0.000000577 -0.000003662 38 1 -0.000000100 0.000001457 0.000001609 39 1 -0.000000423 0.000002665 0.000000523 40 1 0.000000141 -0.000001008 -0.000000320 41 1 -0.000000487 0.000003355 0.000000584 42 1 0.000000379 -0.000002277 0.000002980 43 1 0.000000475 -0.000003477 -0.000001804 44 1 -0.000000207 0.000001337 0.000005269 45 1 0.000000325 -0.000002446 -0.000001955 46 1 -0.000000207 0.000001338 -0.000000293 47 1 0.000000186 -0.000001382 -0.000001489 48 1 -0.000000352 0.000002431 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005269 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000503 RMS 0.000000111 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 229 DE= -1.41D-10 DEPred=-3.81D-11 R= 3.68D+00 Trust test= 3.68D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.53338642D-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= 3.02648242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 -0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 -0.00000 0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 -0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 -0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 -0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A15 1.94445 0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 -0.00000 0.00000 0.00000 0.00000 1.95993 A17 1.85630 0.00000 0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 -0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87472 -0.00000 0.00000 -0.00000 -0.00000 1.87471 A21 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 -0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A25 1.94836 0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 0.00000 0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 -0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18366 0.00000 0.00000 0.00000 0.00000 2.18366 A39 2.08228 0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 2.04210 -0.00000 0.00000 0.00000 0.00000 2.04210 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13251 0.00000 0.00000 0.00000 0.00000 2.13251 A43 2.05890 0.00000 0.00000 0.00000 0.00000 2.05890 A44 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A45 2.00355 0.00000 0.00000 0.00000 0.00000 2.00355 A46 2.07296 0.00000 0.00000 0.00000 0.00000 2.07296 A47 2.20659 -0.00000 0.00000 -0.00000 -0.00000 2.20659 A48 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 A49 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A50 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A51 2.06676 -0.00000 0.00000 0.00000 0.00000 2.06676 A52 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A53 2.09606 0.00000 0.00000 0.00000 0.00000 2.09606 A54 1.92810 -0.00000 0.00000 -0.00000 -0.00000 1.92810 A55 2.14125 0.00000 0.00000 0.00000 0.00000 2.14125 A56 2.21382 -0.00000 0.00000 0.00000 0.00000 2.21382 A57 1.92114 0.00000 0.00000 0.00000 0.00000 1.92114 A58 2.11133 -0.00000 0.00000 -0.00000 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-0.00525 -0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.070546D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758882 -1.708891 2.595357 2 9 0 -3.549894 -0.981828 1.771372 3 9 0 -6.992981 -0.952893 -1.393255 4 8 0 -0.814898 0.231194 -1.270380 5 7 0 -2.111720 2.017695 0.699428 6 7 0 1.553706 -1.055949 0.250847 7 7 0 -1.844007 2.724642 -0.423034 8 7 0 -3.651465 3.571095 0.626998 9 7 0 8.626133 1.001739 -1.667464 10 6 0 -1.512629 -0.224614 -0.138035 11 6 0 -0.879757 -1.584676 0.284817 12 6 0 -1.359964 0.815573 0.999478 13 6 0 -2.998399 -0.432614 -0.467550 14 6 0 -0.817426 -2.562692 -0.892882 15 6 0 0.487347 -1.413743 0.896250 16 6 0 -3.943220 -0.796292 0.490270 17 6 0 -3.470656 -0.255264 -1.767949 18 6 0 2.655983 -0.987371 1.076713 19 6 0 -5.286857 -0.977058 0.213095 20 6 0 -4.810292 -0.426571 -2.099264 21 6 0 -3.195474 2.528522 1.301673 22 6 0 2.413455 -1.305282 2.384413 23 6 0 -5.696584 -0.784500 -1.096933 24 6 0 3.950456 -0.574596 0.500786 25 6 0 -2.794234 3.643723 -0.420083 26 6 0 5.148902 -0.723972 1.209469 27 6 0 3.985168 -0.018182 -0.783521 28 6 0 6.353259 -0.318262 0.657515 29 6 0 5.184387 0.389004 -1.346553 30 6 0 6.374173 0.241663 -0.625163 31 6 0 7.619622 0.661827 -1.202065 32 1 0 -1.533296 -2.001974 1.055944 33 1 0 -0.304779 1.077924 1.097307 34 1 0 -1.724083 0.427697 1.949750 35 1 0 -0.155898 -2.177029 -1.669266 36 1 0 -1.812405 -2.713205 -1.318448 37 1 0 -0.436376 -3.529175 -0.554823 38 1 0 -1.006743 1.179327 -1.369386 39 1 0 -2.756420 0.018016 -2.534817 40 1 0 -5.984387 -1.255914 0.992405 41 1 0 -5.164708 -0.286499 -3.113106 42 1 0 -3.603673 2.118385 2.213984 43 1 0 3.097929 -1.312046 3.219586 44 1 0 -2.863485 4.390501 -1.197687 45 1 0 5.150326 -1.171947 2.196985 46 1 0 3.058055 0.092313 -1.333330 47 1 0 7.277070 -0.438568 1.211727 48 1 0 5.203458 0.821585 -2.340405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446698 0.000000 3 F 8.750539 4.676596 0.000000 4 O 4.602678 4.266601 6.291730 0.000000 5 N 5.071720 3.494932 6.085263 2.958628 0.000000 6 N 2.560235 5.325807 8.703996 3.095344 4.804566 7 N 5.961705 4.632860 6.401369 2.827426 1.353280 8 N 7.155687 4.695638 5.976087 4.775049 2.188404 9 N 9.349481 12.806863 15.743331 9.480742 11.042455 10 C 3.851529 2.893036 5.669234 1.405986 2.467428 11 C 2.835342 3.114948 6.370760 2.391700 3.829714 12 C 3.661865 2.936369 6.370520 2.406419 1.449229 13 C 5.012728 2.370349 4.133316 2.419267 2.855180 14 C 3.921930 4.130830 6.401508 2.819275 5.019023 15 C 1.745797 4.153517 7.836423 3.015949 4.309136 16 C 5.232016 1.352905 3.587928 3.733901 3.364025 17 C 6.248237 3.613997 3.610243 2.745408 3.619531 18 C 2.534929 6.244637 9.960142 4.363572 5.648341 19 C 6.539244 2.333515 2.343459 4.864051 4.391647 20 C 7.395912 4.108375 2.353634 4.133144 4.592321 21 C 5.938537 3.559324 5.814116 4.190503 1.340958 22 C 1.716103 6.003496 10.142780 5.112782 5.861617 23 C 7.494034 3.588090 1.340451 4.989246 4.891877 24 C 3.982462 7.618102 11.112575 5.147322 6.596166 25 C 7.097041 5.173898 6.301223 4.035607 2.088803 26 C 4.707763 8.720738 12.419819 6.529082 7.777757 27 C 4.968323 8.014564 11.034727 4.831134 6.596663 28 C 6.081623 9.987664 13.517786 7.443195 8.781476 29 C 6.286884 9.374876 12.251169 6.001843 7.750603 30 C 6.760762 10.282383 13.442386 7.217975 8.770360 31 C 8.192099 11.674803 14.702791 8.445783 10.007651 32 H 2.776647 2.370485 6.075139 3.303773 4.076692 33 H 3.337944 3.902271 7.420186 2.565758 2.075214 34 H 3.338702 2.313474 6.390852 3.351785 2.059529 35 H 4.386683 4.978524 6.951287 2.528425 5.199198 36 H 4.789367 3.945063 5.471989 3.109151 5.151974 37 H 3.829584 4.646951 7.094312 3.846515 5.928549 38 H 5.213293 4.582857 6.354682 0.972400 2.490749 39 H 6.454320 4.491387 4.493804 2.326748 3.856774 40 H 6.945957 2.570733 2.607768 5.835692 5.079361 41 H 8.348573 5.191265 2.597027 4.752314 5.400506 42 H 5.815959 3.132112 5.825146 4.845570 2.128366 43 H 2.453220 6.811748 11.101070 6.152365 6.676737 44 H 8.044335 6.176439 6.755949 4.637006 3.129602 45 H 4.442048 8.712698 12.664821 7.040974 8.071790 46 H 4.895418 7.379563 10.105413 3.875954 5.879267 47 H 6.783431 10.855021 14.514986 8.490547 9.718284 48 H 7.107694 9.837692 12.361189 6.141183 8.011435 6 7 8 9 10 6 N 0.000000 7 N 5.127517 0.000000 8 N 6.974585 2.255207 0.000000 9 N 7.611388 10.683671 12.751688 0.000000 10 C 3.200744 2.981466 4.423494 10.326548 0.000000 11 C 2.490471 4.472253 5.863568 10.043051 1.558557 12 C 3.542953 2.429482 3.603140 10.337764 1.548945 13 C 4.650408 3.361974 4.201692 11.773992 1.536019 14 C 3.033258 5.406526 6.925688 10.123534 2.553373 15 C 1.296797 4.929701 6.484664 8.868315 2.546307 16 C 5.508261 4.199737 4.379256 12.879339 2.574754 17 C 5.473650 3.651660 4.517686 12.162337 2.547828 18 C 1.379048 6.023137 7.795239 6.865111 4.408485 19 C 6.841122 5.095141 4.850930 14.178273 3.864487 20 C 6.813194 4.640985 4.975613 13.519025 3.842108 21 C 6.042134 2.199896 1.322903 12.284024 3.533338 22 C 2.313750 6.499848 7.978146 7.767716 4.790065 23 C 7.379491 5.254576 5.111326 14.444942 4.328791 24 C 2.457353 6.731583 8.659786 5.389628 5.511432 25 C 6.437518 1.321987 1.355175 11.788164 4.084861 26 C 3.735586 7.966101 9.809859 4.831765 6.814773 27 C 2.838818 6.452310 8.555152 4.833234 5.539408 28 C 4.872912 8.810336 10.734176 3.509115 7.906571 29 C 4.221543 7.463672 9.596504 3.510562 6.832794 30 C 5.068343 8.587463 10.637972 2.595271 7.915577 31 C 6.469703 9.717117 11.783324 1.159827 9.236664 32 H 3.327570 4.962339 5.977435 10.938612 2.141266 33 H 2.953621 2.718885 4.199690 9.349382 2.163695 34 H 3.978866 3.304609 3.917323 10.979104 2.197513 35 H 2.804710 5.331902 7.108639 9.339627 2.827953 36 H 4.066926 5.511165 6.830764 11.085381 2.770619 37 H 3.275115 6.411631 7.883358 10.192949 3.500308 38 H 3.765304 1.996144 4.086644 9.639122 1.934734 39 H 5.243140 3.552176 4.839686 11.457858 2.711172 40 H 7.577119 5.915323 5.373645 15.021291 4.726319 41 H 7.552835 5.227859 5.582052 13.926116 4.710897 42 H 6.366228 3.227667 2.152016 12.879467 3.923532 43 H 3.356132 7.347534 8.724729 7.732910 5.806322 44 H 7.160562 2.101074 2.149842 11.988149 4.924120 45 H 4.091037 8.424286 10.120910 5.633836 7.123533 46 H 2.468034 5.638085 7.807847 5.651742 4.735011 47 H 5.836210 9.791444 11.655565 3.490586 8.895305 48 H 4.853907 7.547496 9.735243 3.492851 7.144984 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526251 2.528757 0.000000 14 C 1.532115 3.909994 3.078113 0.000000 15 C 1.507330 2.897079 3.869495 2.494697 0.000000 16 C 3.169948 3.087169 1.393689 3.847580 4.491769 17 C 3.562856 3.641479 1.394819 3.623478 4.909768 18 C 3.672238 4.402772 5.887660 4.292495 2.217508 19 C 4.449368 4.387757 2.448824 4.869624 5.830852 20 C 4.740692 4.801030 2.438337 4.686294 6.165436 21 C 4.828555 2.528757 3.455042 6.032549 5.410083 22 C 3.915560 4.544751 6.179272 4.770779 2.436449 23 C 5.074577 5.075573 2.792875 5.197094 6.527613 24 C 4.939419 5.511971 7.017437 5.350471 3.585204 25 C 5.612331 3.474293 4.081723 6.530765 6.170856 26 C 6.159588 6.691759 8.323208 6.587704 4.722710 27 C 5.221374 5.696022 7.002985 5.436120 4.123587 28 C 7.352498 7.803610 9.419785 7.672022 5.972101 29 C 6.582600 6.965224 8.270773 6.703737 5.508380 30 C 7.535455 7.923743 9.398117 7.723677 6.301570 31 C 8.916112 9.246805 10.699518 9.037528 7.718826 32 H 1.093567 2.823438 2.632575 2.150535 2.110572 33 H 2.842566 1.091703 3.462094 4.180640 2.622269 34 H 2.744910 1.089057 2.864847 4.224335 3.064504 35 H 2.166401 4.186602 3.544985 1.090471 2.752861 36 H 2.171145 4.246147 2.707713 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223697 2.422520 2.716314 3.776983 3.753588 39 H 3.747108 3.882967 2.129605 3.621561 4.933983 40 H 5.163914 5.067188 3.424239 5.653270 6.474372 41 H 5.620671 5.709990 3.422457 5.386029 7.020779 42 H 4.985385 2.864712 3.750277 6.271226 5.563164 43 H 4.950675 5.415575 7.178690 5.814337 3.496194 44 H 6.468055 4.457379 4.879933 7.254389 7.021531 45 H 6.339450 6.911449 8.605119 6.862617 4.847035 46 H 4.575703 5.048168 6.140502 4.718305 3.721260 47 H 8.288942 8.730194 10.411785 8.629146 6.866646 48 H 7.048928 7.364331 8.505943 7.056890 6.141199 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627964 6.794394 0.000000 19 C 1.383786 2.782824 7.989659 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503125 4.153044 6.830202 4.224687 4.786083 22 C 6.652381 7.277872 1.367467 8.007319 8.547399 23 C 2.365087 2.384347 8.633149 1.386048 1.385025 24 C 7.896796 7.766726 1.475716 9.250551 9.139633 25 C 4.675750 4.180477 7.307003 5.288261 4.842668 26 C 9.120810 9.131347 2.510309 10.486271 10.498653 27 C 8.067672 7.524268 2.483250 9.374601 8.902701 28 C 10.308927 10.119098 3.780646 11.667212 11.499411 29 C 9.385737 8.689213 3.762905 10.674529 10.056110 30 C 10.429293 9.923384 4.269876 11.754471 11.300964 31 C 11.776648 11.142511 5.705296 13.086858 12.509691 32 H 2.753433 3.844312 4.310441 3.981215 4.814140 33 H 4.137564 4.473239 3.609983 5.461309 5.725489 34 H 2.924517 4.163921 4.685039 4.205076 5.162265 35 H 4.573166 3.832824 4.106381 5.595530 4.991231 36 H 3.389159 2.998887 5.355538 4.175123 3.850416 37 H 4.567146 4.625691 4.322657 5.534452 5.580555 38 H 3.998036 2.878849 4.908517 5.047141 4.192687 39 H 3.350037 1.083006 6.583924 3.865787 2.146102 40 H 2.151686 3.865191 8.644953 1.082420 3.409506 41 H 3.838781 2.163385 8.899944 3.399324 1.083099 42 H 3.403208 4.637640 7.079717 4.051967 5.151393 43 H 7.569211 8.314963 2.211930 8.913801 9.571531 44 H 5.560383 4.719851 8.034857 6.055885 5.273243 45 H 9.259944 9.533223 2.740588 10.625845 10.873236 46 H 7.289239 6.552387 2.671271 8.554096 7.922550 47 H 11.249151 11.154626 4.655520 12.615051 12.532643 48 H 9.710405 8.759427 4.630189 10.945419 10.094119 21 22 23 24 25 21 C 0.000000 22 C 6.879714 0.000000 23 C 4.794265 8.841024 0.000000 24 C 7.831672 2.538568 9.780703 0.000000 25 C 2.090242 7.712190 5.337689 8.008312 0.000000 26 C 8.956329 3.033329 11.088179 1.400292 9.210082 27 C 7.899073 3.763338 9.717087 1.400087 7.713749 28 C 9.984860 4.413438 12.185819 2.421514 10.026723 29 C 9.045038 4.946592 10.946915 2.421522 8.666599 30 C 10.025995 5.209402 12.123479 2.794359 9.781399 31 C 11.256979 6.620915 13.394934 4.229802 10.860553 32 H 4.832040 4.222209 4.842529 5.693605 5.970135 33 H 3.240698 3.837331 6.111864 4.603660 3.883707 34 H 2.645460 4.506814 5.150967 5.941758 4.135716 35 H 6.340955 4.877892 5.741594 4.913152 6.511715 36 H 6.021098 5.792350 4.342329 6.410447 6.494735 37 H 6.910491 4.659007 5.957928 5.393343 7.551696 38 H 3.707483 5.653498 5.091705 5.581004 3.188973 39 H 4.605874 7.257930 3.369882 7.385680 4.197533 40 H 4.711225 8.512571 2.161110 9.970306 6.014868 41 H 5.593969 9.417493 2.143793 9.809660 5.321481 42 H 1.080347 6.925054 4.875366 8.200736 3.149627 43 H 7.618089 1.079845 9.810917 2.943214 8.516127 44 H 3.134324 8.550993 5.900614 8.600395 1.080344 45 H 9.173191 2.746519 11.342639 2.161853 9.651723 46 H 7.210062 4.023729 8.801613 2.145956 6.906216 47 H 10.885123 5.077513 13.182006 3.404453 10.989043 48 H 9.312380 5.884860 11.087680 3.404658 8.695699 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454035 2.454727 1.435444 32 H 6.805044 6.145934 8.074117 7.524362 8.389761 33 H 5.744741 4.810676 6.817054 6.047975 6.947995 34 H 7.008016 6.345480 8.213999 7.654676 8.499796 35 H 6.208011 4.753272 7.158076 5.933575 7.041452 36 H 7.668586 6.415695 8.736031 7.653730 8.731091 37 H 6.494400 5.650613 7.607816 6.897241 7.785098 38 H 6.940101 5.166859 7.779507 6.241411 7.477366 39 H 8.778630 6.965440 9.658692 8.037787 9.330838 40 H 11.148103 10.201858 12.377756 11.529006 12.553616 41 H 11.191362 9.445591 12.119495 10.520493 11.815862 42 H 9.257192 8.434480 10.368237 9.638370 10.542308 43 H 2.931363 4.299551 4.260163 5.300613 5.284872 44 H 9.805640 8.155493 10.514875 8.989014 10.142730 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261742 3.316133 0.000000 34 H 9.863751 2.595879 1.778730 0.000000 35 H 8.290724 3.058536 4.274437 4.726635 0.000000 36 H 10.018359 2.494292 4.741463 4.533672 1.776111 37 H 9.103984 2.475914 4.896143 4.856738 1.774528 38 H 8.643493 4.034868 2.566634 3.477957 3.475484 39 H 10.481077 4.297669 4.508468 4.620054 3.511427 40 H 13.912674 4.513630 6.141316 4.679876 6.473348 41 H 12.961115 5.788868 6.573290 6.162830 5.544994 42 H 11.821730 4.754459 3.634863 2.541870 6.739241 43 H 6.625170 5.158060 4.668452 5.281192 5.936031 44 H 11.126481 6.907387 4.773588 5.187332 7.119401 45 H 4.584070 6.830938 6.002448 7.062399 6.641844 46 H 4.598855 5.583473 4.264748 5.810331 3.948704 47 H 2.674809 8.949360 7.732870 9.072809 8.159129 48 H 2.675666 8.055527 6.498018 8.157904 6.177768 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975361 4.812361 0.000000 39 H 3.135329 4.678198 2.401717 0.000000 40 H 4.986901 6.192096 6.023737 4.948128 0.000000 41 H 4.510836 6.278286 4.741084 2.495395 4.297308 42 H 6.247479 7.042230 4.523983 5.261227 4.306501 43 H 6.831426 5.626112 6.641832 8.315986 9.351575 44 H 7.182061 8.308153 3.713302 4.573621 6.813116 45 H 7.950683 6.658844 7.493796 9.290995 11.199995 46 H 5.620724 5.092377 4.207788 5.937779 9.433585 47 H 9.705376 8.495281 8.826170 10.719888 13.288431 48 H 7.922213 7.343374 6.295828 8.002698 11.857129 41 42 43 44 45 41 H 0.000000 42 H 6.049643 0.000000 43 H 10.460683 7.595430 0.000000 44 H 5.553268 4.165320 9.357874 0.000000 45 H 11.635334 9.351955 2.297318 10.328882 0.000000 46 H 8.421694 7.814540 4.764751 7.318296 4.294074 47 H 13.172894 11.221992 4.718017 11.487212 2.455936 48 H 10.455801 9.999485 6.316576 8.894860 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833380 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6014130227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5592741002 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 0.000002 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1295 818. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1380 814. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000339 -0.000002822 -0.000001823 2 9 0.000000287 -0.000001983 -0.000000444 3 9 -0.000000246 0.000001595 0.000000143 4 8 -0.000000122 0.000001312 0.000000378 5 7 0.000000146 -0.000000984 0.000002742 6 7 -0.000000011 -0.000000131 -0.000001193 7 7 0.000000120 0.000000491 0.000002925 8 7 0.000000299 -0.000000847 0.000004330 9 7 -0.000000291 0.000001676 -0.000000247 10 6 0.000000049 0.000000224 0.000000153 11 6 0.000000051 -0.000000408 -0.000001319 12 6 0.000000243 -0.000001295 0.000001067 13 6 -0.000000025 0.000000497 0.000000190 14 6 -0.000000159 0.000000977 -0.000002550 15 6 0.000000165 -0.000000983 -0.000001661 16 6 0.000000052 -0.000000516 0.000000000 17 6 -0.000000454 0.000001957 0.000000142 18 6 0.000000146 -0.000001161 -0.000001480 19 6 -0.000000061 -0.000000295 -0.000000251 20 6 -0.000000336 0.000002365 0.000000438 21 6 -0.000000171 -0.000001096 0.000003255 22 6 0.000000436 -0.000002740 -0.000001706 23 6 -0.000000067 0.000001156 0.000000185 24 6 0.000000045 -0.000000578 -0.000001131 25 6 -0.000000117 0.000000682 0.000004928 26 6 0.000000141 -0.000001399 -0.000001477 27 6 -0.000000150 0.000000779 -0.000000444 28 6 0.000000103 -0.000000879 -0.000001120 29 6 -0.000000270 0.000001390 -0.000000318 30 6 -0.000000129 0.000000567 -0.000000680 31 6 -0.000000010 0.000001247 -0.000000369 32 1 0.000000129 -0.000001199 -0.000001781 33 1 0.000000235 -0.000001235 0.000001322 34 1 0.000000242 -0.000002102 0.000000881 35 1 -0.000000268 0.000001770 -0.000002229 36 1 -0.000000220 0.000001418 -0.000002538 37 1 -0.000000122 0.000000590 -0.000003620 38 1 -0.000000222 0.000001510 0.000001525 39 1 -0.000000311 0.000002857 0.000000610 40 1 0.000000182 -0.000001080 -0.000000317 41 1 -0.000000488 0.000003441 0.000000636 42 1 0.000000360 -0.000002412 0.000002934 43 1 0.000000525 -0.000003573 -0.000001802 44 1 -0.000000060 0.000001253 0.000005323 45 1 0.000000335 -0.000002459 -0.000001982 46 1 -0.000000191 0.000001382 -0.000000268 47 1 0.000000213 -0.000001415 -0.000001521 48 1 -0.000000342 0.000002457 0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005323 RMS 0.000001461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000109 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 6.37D-11 DEPred=-2.07D-11 R=-3.07D+00 Trust test=-3.07D+00 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-2.32443388D-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= 3.02648247D-03 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 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 -0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 0.00000 0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 -0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 0.00000 0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 -0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 0.00000 0.00000 0.00000 1.87570 A3 2.09721 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A4 1.91070 -0.00000 0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 -0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 -0.00000 0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 -0.00000 0.00000 -0.00001 -0.00001 1.92177 A15 1.94445 0.00000 0.00000 -0.00000 -0.00000 1.94445 A16 1.95993 -0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 -0.00000 0.00000 -0.00000 -0.00000 1.89944 A20 1.87471 0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 -0.00000 0.00000 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D47 1.20626 -0.00000 0.00000 -0.00002 -0.00002 1.20624 D48 -3.06600 -0.00000 0.00000 -0.00003 -0.00003 -3.06603 D49 0.07040 -0.00000 0.00000 -0.00004 -0.00004 0.07037 D50 1.15481 -0.00000 0.00000 -0.00003 -0.00003 1.15478 D51 -1.99197 -0.00000 0.00000 -0.00004 -0.00004 -1.99201 D52 -0.96378 -0.00000 0.00000 -0.00003 -0.00003 -0.96381 D53 2.17262 -0.00000 0.00000 -0.00004 -0.00004 2.17258 D54 1.11837 -0.00000 0.00000 -0.00000 -0.00000 1.11837 D55 -0.98361 -0.00000 0.00000 -0.00000 -0.00000 -0.98362 D56 -3.07212 -0.00000 0.00000 -0.00000 -0.00000 -3.07213 D57 -1.07085 0.00000 0.00000 0.00000 0.00000 -1.07085 D58 3.11035 0.00000 0.00000 0.00000 0.00000 3.11036 D59 1.02184 0.00000 0.00000 0.00000 0.00000 1.02185 D60 -3.12354 0.00000 0.00000 0.00000 0.00000 -3.12354 D61 1.05766 -0.00000 0.00000 0.00000 0.00000 1.05766 D62 -1.03085 0.00000 0.00000 0.00000 0.00000 -1.03085 D63 1.93034 0.00000 0.00000 0.00001 0.00001 1.93035 D64 -1.21997 0.00000 0.00000 0.00001 0.00001 -1.21996 D65 -2.17244 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D102 0.02490 -0.00000 0.00000 -0.00000 -0.00000 0.02490 D103 0.00963 -0.00000 0.00000 0.00000 0.00000 0.00963 D104 -3.11839 0.00000 0.00000 0.00000 0.00000 -3.11839 D105 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D106 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D107 -0.00762 0.00000 0.00000 0.00000 0.00000 -0.00762 D108 3.13607 -0.00000 0.00000 -0.00000 -0.00000 3.13607 D109 -0.00514 0.00000 0.00000 -0.00000 -0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D111 3.12309 -0.00000 0.00000 -0.00000 -0.00000 3.12309 D112 -0.01174 -0.00000 0.00000 -0.00000 -0.00000 -0.01174 D113 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D116 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D117 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-5.954168D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758889 -1.708898 2.595374 2 9 0 -3.549897 -0.981905 1.771362 3 9 0 -6.992982 -0.952877 -1.393267 4 8 0 -0.814892 0.231174 -1.270361 5 7 0 -2.111711 2.017691 0.699419 6 7 0 1.553699 -1.055952 0.250861 7 7 0 -1.843942 2.724641 -0.423029 8 7 0 -3.651431 3.571114 0.626937 9 7 0 8.626103 1.001765 -1.667496 10 6 0 -1.512632 -0.224630 -0.138020 11 6 0 -0.879760 -1.584690 0.284840 12 6 0 -1.359980 0.815559 0.999492 13 6 0 -2.998400 -0.432628 -0.467544 14 6 0 -0.817431 -2.562712 -0.892854 15 6 0 0.487345 -1.413751 0.896268 16 6 0 -3.943222 -0.796333 0.490265 17 6 0 -3.470657 -0.255235 -1.767938 18 6 0 2.655980 -0.987370 1.076721 19 6 0 -5.286859 -0.977094 0.213083 20 6 0 -4.810293 -0.426532 -2.099259 21 6 0 -3.195483 2.528529 1.301623 22 6 0 2.413461 -1.305285 2.384421 23 6 0 -5.696585 -0.784495 -1.096939 24 6 0 3.950448 -0.574588 0.500787 25 6 0 -2.794155 3.643738 -0.420108 26 6 0 5.148901 -0.723976 1.209456 27 6 0 3.985147 -0.018156 -0.783512 28 6 0 6.353253 -0.318261 0.657495 29 6 0 5.184361 0.389034 -1.346551 30 6 0 6.374155 0.241680 -0.625176 31 6 0 7.619599 0.661849 -1.202087 32 1 0 -1.533296 -2.001985 1.055971 33 1 0 -0.304794 1.077897 1.097349 34 1 0 -1.724130 0.427690 1.949755 35 1 0 -0.155904 -2.177053 -1.669241 36 1 0 -1.812409 -2.713229 -1.318417 37 1 0 -0.436379 -3.529193 -0.554790 38 1 0 -1.006713 1.179313 -1.369360 39 1 0 -2.756420 0.018070 -2.534796 40 1 0 -5.984388 -1.255974 0.992385 41 1 0 -5.164709 -0.286426 -3.113095 42 1 0 -3.603724 2.118394 2.213915 43 1 0 3.097940 -1.312047 3.219590 44 1 0 -2.863362 4.390523 -1.197710 45 1 0 5.150334 -1.171967 2.196965 46 1 0 3.058030 0.092347 -1.333310 47 1 0 7.277070 -0.438577 1.211695 48 1 0 5.203423 0.821628 -2.340398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446701 0.000000 3 F 8.750561 4.676596 0.000000 4 O 4.602670 4.266603 6.291731 0.000000 5 N 5.071731 3.494999 6.085262 2.958617 0.000000 6 N 2.560235 5.325796 8.703995 3.095324 4.804552 7 N 5.961690 4.632938 6.401414 2.827418 1.353280 8 N 7.155710 4.695742 5.976092 4.775028 2.188404 9 N 9.349482 12.806861 15.743305 9.480713 11.042420 10 C 3.851532 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114921 6.370770 2.391699 3.829716 12 C 3.661875 2.936391 6.370507 2.406421 1.449229 13 C 5.012739 2.370349 4.133316 2.419268 2.855185 14 C 3.921927 4.130784 6.401517 2.819277 5.019022 15 C 1.745798 4.153506 7.836432 3.015938 4.309134 16 C 5.232027 1.352905 3.587929 3.733903 3.364062 17 C 6.248255 3.613997 3.610243 2.745408 3.619500 18 C 2.534929 6.244635 9.960145 4.363553 5.648329 19 C 6.539259 2.333515 2.343459 4.864053 4.391676 20 C 7.395933 4.108375 2.353634 4.133144 4.592294 21 C 5.938572 3.559412 5.814088 4.190484 1.340958 22 C 1.716104 6.003503 10.142794 5.112768 5.861619 23 C 7.494053 3.588090 1.340451 4.989247 4.891877 24 C 3.982462 7.618100 11.112570 5.147299 6.596146 25 C 7.097039 5.173998 6.301273 4.035592 2.088803 26 C 4.707765 8.720743 12.419818 6.529061 7.777748 27 C 4.968321 8.014555 11.034710 4.831104 6.596623 28 C 6.081624 9.987668 13.517779 7.443172 8.781460 29 C 6.286883 9.374867 12.251146 6.001813 7.750560 30 C 6.760763 10.282382 13.442369 7.217948 8.770330 31 C 8.192100 11.674801 14.702769 8.445755 10.007618 32 H 2.776648 2.370449 6.075160 3.303775 4.076700 33 H 3.337922 3.902278 7.420179 2.565773 2.075213 34 H 3.338744 2.313483 6.390818 3.351788 2.059530 35 H 4.386679 4.978486 6.951288 2.528424 5.199193 36 H 4.789365 3.945008 5.471999 3.109157 5.151975 37 H 3.829579 4.646898 7.094328 3.846515 5.928549 38 H 5.213274 4.582879 6.354700 0.972400 2.490732 39 H 6.454337 4.491387 4.493805 2.326745 3.856719 40 H 6.945970 2.570733 2.607769 5.835694 5.079404 41 H 8.348596 5.191265 2.597026 4.752314 5.400464 42 H 5.816018 3.132188 5.825078 4.845552 2.128367 43 H 2.453221 6.811761 11.101088 6.152353 6.676741 44 H 8.044322 6.176544 6.756028 4.636992 3.129602 45 H 4.442051 8.712708 12.664828 7.040957 8.071794 46 H 4.895415 7.379546 10.105390 3.875920 5.879213 47 H 6.783434 10.855029 14.514982 8.490525 9.718276 48 H 7.107692 9.837678 12.361157 6.141150 8.011382 6 7 8 9 10 6 N 0.000000 7 N 5.127473 0.000000 8 N 6.974564 2.255207 0.000000 9 N 7.611386 10.683579 12.751620 0.000000 10 C 3.200736 2.981475 4.423492 10.326534 0.000000 11 C 2.490471 4.472254 5.863574 10.043048 1.558557 12 C 3.542955 2.429481 3.603141 10.337764 1.548944 13 C 4.650403 3.362008 4.201700 11.773974 1.536020 14 C 3.033260 5.406530 6.925687 10.123532 2.553372 15 C 1.296797 4.929679 6.484665 8.868313 2.546305 16 C 5.508254 4.199802 4.379316 12.879326 2.574753 17 C 5.473651 3.651663 4.517638 12.162309 2.547829 18 C 1.379047 6.023087 7.795224 6.865111 4.408480 19 C 6.841117 5.095209 4.850988 14.178257 3.864487 20 C 6.813195 4.640999 4.975567 13.518994 3.842108 21 C 6.042130 2.199896 1.322903 12.283997 3.533333 22 C 2.313750 6.499812 7.978153 7.767718 4.790066 23 C 7.379490 5.254621 5.111333 14.444918 4.328791 24 C 2.457352 6.731517 8.659753 5.389628 5.511424 25 C 6.437478 1.321988 1.355175 11.788058 4.084867 26 C 3.735584 7.966042 9.809841 4.831767 6.814768 27 C 2.838817 6.452222 8.555089 4.833233 5.539392 28 C 4.872910 8.810267 10.734145 3.509117 7.906564 29 C 4.221542 7.463579 9.596432 3.510560 6.832778 30 C 5.068341 8.587379 10.637917 2.595271 7.915565 31 C 6.469702 9.717029 11.783262 1.159827 9.236651 32 H 3.327570 4.962352 5.977457 10.938610 2.141269 33 H 2.953616 2.718877 4.199690 9.349390 2.163697 34 H 3.978894 3.304609 3.917327 10.979135 2.197511 35 H 2.804711 5.331897 7.108626 9.339622 2.827951 36 H 4.066926 5.511183 6.830766 11.085377 2.770619 37 H 3.275119 6.411633 7.883361 10.192953 3.500308 38 H 3.765267 1.996130 4.086618 9.639064 1.934737 39 H 5.243142 3.552141 4.839599 11.457823 2.711171 40 H 7.577112 5.915402 5.373734 15.021279 4.726319 41 H 7.552839 5.227855 5.581976 13.926080 4.710898 42 H 6.366245 3.227668 2.152015 12.879476 3.923522 43 H 3.356132 7.347498 8.724741 7.732912 5.806323 44 H 7.160508 2.101074 2.149841 11.988003 4.924129 45 H 4.091034 8.424240 10.120912 5.633839 7.123533 46 H 2.468035 5.637988 7.807768 5.651740 4.734991 47 H 5.836209 9.791381 11.655544 3.490589 8.895300 48 H 4.853906 7.547392 9.735152 3.492848 7.144964 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526255 2.528751 0.000000 14 C 1.532115 3.909993 3.078113 0.000000 15 C 1.507329 2.897083 3.869497 2.494696 0.000000 16 C 3.169938 3.087174 1.393689 3.847556 4.491767 17 C 3.562877 3.641459 1.394819 3.623511 4.909780 18 C 3.672237 4.402778 5.887658 4.292495 2.217508 19 C 4.449364 4.387758 2.448824 4.869607 5.830853 20 C 4.740712 4.801011 2.438337 4.686324 6.165448 21 C 4.828560 2.528759 3.455032 6.032545 5.410094 22 C 3.915560 4.544762 6.179278 4.770777 2.436450 23 C 5.074586 5.075562 2.792874 5.197100 6.527620 24 C 4.939418 5.511975 7.017429 5.350471 3.585203 25 C 5.612336 3.474294 4.081754 6.530769 6.170841 26 C 6.159586 6.691770 8.323205 6.587698 4.722709 27 C 5.221372 5.696014 7.002968 5.436127 4.123586 28 C 7.352496 7.803620 9.419778 7.672017 5.972101 29 C 6.582598 6.965217 8.270754 6.703742 5.508378 30 C 7.535453 7.923745 9.398103 7.723676 6.301569 31 C 8.916109 9.246806 10.699502 9.037527 7.718825 32 H 1.093566 2.823434 2.632586 2.150534 2.110572 33 H 2.842556 1.091703 3.462093 4.180638 2.622256 34 H 2.744918 1.089058 2.864828 4.224338 3.064533 35 H 2.166401 4.186605 3.544980 1.090471 2.752859 36 H 2.171145 4.246144 2.707711 1.092585 3.447078 37 H 2.163945 4.705922 4.019985 1.092507 2.726524 38 H 3.223694 2.422514 2.716329 3.776988 3.753566 39 H 3.747138 3.882941 2.129605 3.621615 4.933997 40 H 5.163903 5.067193 3.424239 5.653241 6.474370 41 H 5.620698 5.709965 3.422457 5.386073 7.020796 42 H 4.985393 2.864715 3.750247 6.271220 5.563191 43 H 4.950676 5.415588 7.178697 5.814334 3.496194 44 H 6.468060 4.457379 4.879975 7.254395 7.021508 45 H 6.339448 6.911468 8.605120 6.862606 4.847034 46 H 4.575702 5.048149 6.140480 4.718319 3.721258 47 H 8.288940 8.730208 10.411781 8.629138 6.866646 48 H 7.048926 7.364317 8.505918 7.056899 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627963 6.794394 0.000000 19 C 1.383786 2.782825 7.989660 0.000000 20 C 2.755757 1.390590 8.133058 2.424285 0.000000 21 C 3.503160 4.152984 6.830209 4.224709 4.786021 22 C 6.652389 7.277880 1.367467 8.007330 8.547410 23 C 2.365087 2.384347 8.633151 1.386047 1.385025 24 C 7.896792 7.766718 1.475716 9.250547 9.139625 25 C 4.675827 4.180465 7.306957 5.288344 4.842670 26 C 9.120810 9.131340 2.510309 10.486273 10.498649 27 C 8.067658 7.524249 2.483249 9.374586 8.902681 28 C 10.308924 10.119087 3.780646 11.667209 11.499399 29 C 9.385721 8.689188 3.762904 10.674512 10.056084 30 C 10.429283 9.923364 4.269876 11.754460 11.300943 31 C 11.776637 11.142487 5.705296 13.086844 12.509665 32 H 2.753428 3.844342 4.310442 3.981218 4.814171 33 H 4.137565 4.473231 3.609977 5.461308 5.725481 34 H 2.924502 4.163890 4.685077 4.205054 5.162229 35 H 4.573143 3.832847 4.106379 5.595511 4.991251 36 H 3.389127 2.998931 5.355538 4.175100 3.850455 37 H 4.567123 4.625729 4.322659 5.534437 5.580592 38 H 3.998058 2.878856 4.908477 5.047164 4.192697 39 H 3.350037 1.083006 6.583923 3.865787 2.146103 40 H 2.151686 3.865191 8.644954 1.082420 3.409506 41 H 3.838781 2.163385 8.899947 3.399324 1.083099 42 H 3.403214 4.637562 7.079752 4.051952 5.151303 43 H 7.569223 8.314972 2.211930 8.913816 9.571543 44 H 5.560470 4.719855 8.034794 6.055987 5.273267 45 H 9.259951 9.533223 2.740588 10.625853 10.873238 46 H 7.289218 6.552363 2.671269 8.554075 7.922526 47 H 11.249152 11.154617 4.655520 12.615052 12.532634 48 H 9.710385 8.759395 4.630188 10.945395 10.094086 21 22 23 24 25 21 C 0.000000 22 C 6.879741 0.000000 23 C 4.794240 8.841036 0.000000 24 C 7.831667 2.538568 9.780697 0.000000 25 C 2.090241 7.712164 5.337737 8.008246 0.000000 26 C 8.956341 3.033331 11.088178 1.400292 9.210024 27 C 7.899041 3.763336 9.717070 1.400087 7.713655 28 C 9.984863 4.413440 12.185812 2.421514 10.026652 29 C 9.045002 4.946591 10.946893 2.421522 8.666494 30 C 10.025977 5.209403 12.123463 2.794359 9.781307 31 C 11.256956 6.620917 13.394914 4.229802 10.860452 32 H 4.832057 4.222210 4.842549 5.693605 5.970156 33 H 3.240702 3.837319 6.111858 4.603659 3.883701 34 H 2.645464 4.506861 5.150934 5.941794 4.135718 35 H 6.340945 4.877888 5.741593 4.913150 6.511706 36 H 6.021091 5.792348 4.342336 6.410446 6.494752 37 H 6.910494 4.659004 5.957940 5.393347 7.551700 38 H 3.707459 5.653467 5.091723 5.580956 3.188953 39 H 4.605789 7.257936 3.369883 7.385669 4.197475 40 H 4.711273 8.512583 2.161110 9.970302 6.014973 41 H 5.593886 9.417506 2.143793 9.809653 5.321456 42 H 1.080347 6.925111 4.875303 8.200762 3.149627 43 H 7.618123 1.079845 9.810932 2.943214 8.516101 44 H 3.134324 8.550950 5.900687 8.600305 1.080344 45 H 9.173220 2.746523 11.342644 2.161853 9.651683 46 H 7.210012 4.023726 8.801590 2.145956 6.906112 47 H 10.885136 5.077516 13.182002 3.404453 10.988979 48 H 9.312328 5.884859 11.087650 3.404658 8.695578 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408239 2.408307 1.399720 1.399180 0.000000 31 C 3.720269 3.721136 2.454036 2.454726 1.435444 32 H 6.805044 6.145933 8.074117 7.524361 8.389760 33 H 5.744746 4.810672 6.817061 6.047975 6.948000 34 H 7.008062 6.345500 8.214043 7.654697 8.499829 35 H 6.208002 4.753279 7.158068 5.933579 7.041450 36 H 7.668580 6.415700 8.736026 7.653733 8.731089 37 H 6.494395 5.650627 7.607814 6.897254 7.785102 38 H 6.940057 5.166800 7.779458 6.241351 7.477311 39 H 8.778620 6.965418 9.658675 8.037758 9.330813 40 H 11.148106 10.201845 12.377756 11.528991 12.553607 41 H 11.191357 9.445571 12.119481 10.520465 11.815838 42 H 9.257239 8.434476 10.368276 9.638364 10.542323 43 H 2.931367 4.299548 4.260165 5.300611 5.284873 44 H 9.805555 8.155372 10.514772 8.988878 10.142604 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261750 3.316112 0.000000 34 H 9.863783 2.595878 1.778730 0.000000 35 H 8.290720 3.058536 4.274446 4.726642 0.000000 36 H 10.018357 2.494292 4.741462 4.533664 1.776112 37 H 9.103989 2.475913 4.896136 4.856745 1.774528 38 H 8.643437 4.034870 2.566638 3.477952 3.475485 39 H 10.481047 4.297705 4.508457 4.620023 3.511473 40 H 13.912664 4.513623 6.141316 4.679859 6.473320 41 H 12.961085 5.788905 6.573278 6.162791 5.545027 42 H 11.821742 4.754475 3.634873 2.541877 6.739231 43 H 6.625172 5.158062 4.668440 5.281243 5.936026 44 H 11.126343 6.907410 4.773579 5.187334 7.119391 45 H 4.584071 6.830937 6.002454 7.062455 6.641830 46 H 4.598855 5.583472 4.264738 5.810337 3.948721 47 H 2.674810 8.949360 7.732880 9.072859 8.159117 48 H 2.675666 8.055526 6.498017 8.157916 6.177777 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975377 4.812362 0.000000 39 H 3.135399 4.678257 2.401708 0.000000 40 H 4.986863 6.192065 6.023762 4.948128 0.000000 41 H 4.510893 6.278341 4.741090 2.495396 4.297308 42 H 6.247461 7.042233 4.523959 5.261135 4.306514 43 H 6.831424 5.626108 6.641800 8.315991 9.351592 44 H 7.182086 8.308158 3.713284 4.573574 6.813240 45 H 7.950673 6.658832 7.493758 9.290991 11.200005 46 H 5.620734 5.092400 4.207722 5.937753 9.433565 47 H 9.705367 8.495274 8.826125 10.719872 13.288435 48 H 7.922219 7.343392 6.295764 8.002662 11.857107 41 42 43 44 45 41 H 0.000000 42 H 6.049535 0.000000 43 H 10.460696 7.595499 0.000000 44 H 5.553264 4.165320 9.357829 0.000000 45 H 11.635336 9.352021 2.297326 10.328816 0.000000 46 H 8.421671 7.814515 4.764747 7.318168 4.294074 47 H 13.172883 11.222043 4.718022 11.487115 2.455937 48 H 10.455765 9.999461 6.316573 8.894705 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833360 0.0627955 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6013652572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5592263900 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000002 -0.000003 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3340 2795. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000487 -0.000002996 -0.000001897 2 9 0.000000273 -0.000001897 -0.000000414 3 9 -0.000000101 0.000001482 0.000000194 4 8 -0.000000284 0.000001398 0.000000598 5 7 0.000000166 -0.000000886 0.000002523 6 7 0.000000127 -0.000000344 -0.000001348 7 7 0.000000010 0.000000651 0.000003546 8 7 0.000000266 -0.000000596 0.000004776 9 7 -0.000000216 0.000001672 -0.000000103 10 6 -0.000000017 0.000000040 -0.000000076 11 6 0.000000012 -0.000000303 -0.000001629 12 6 0.000000174 -0.000001069 0.000001419 13 6 0.000000061 0.000000591 0.000000014 14 6 -0.000000196 0.000000950 -0.000002514 15 6 0.000000079 -0.000000864 -0.000001269 16 6 -0.000000080 -0.000000555 -0.000000118 17 6 -0.000000128 0.000001843 0.000000482 18 6 0.000000163 -0.000001411 -0.000001403 19 6 0.000000220 -0.000000170 -0.000000005 20 6 -0.000000382 0.000002253 0.000000393 21 6 0.000000213 -0.000001277 0.000003371 22 6 0.000000259 -0.000002428 -0.000001668 23 6 -0.000000352 0.000001356 0.000000016 24 6 0.000000139 -0.000000632 -0.000001106 25 6 -0.000000207 0.000000210 0.000004067 26 6 0.000000186 -0.000001336 -0.000001478 27 6 -0.000000065 0.000000712 -0.000000595 28 6 0.000000125 -0.000000819 -0.000001266 29 6 -0.000000227 0.000001421 -0.000000369 30 6 -0.000000149 0.000000557 -0.000000544 31 6 -0.000000219 0.000001193 -0.000000430 32 1 0.000000120 -0.000001065 -0.000001885 33 1 0.000000131 -0.000001107 0.000001300 34 1 0.000000338 -0.000002125 0.000000841 35 1 -0.000000288 0.000001792 -0.000002233 36 1 -0.000000255 0.000001418 -0.000002577 37 1 -0.000000121 0.000000563 -0.000003656 38 1 -0.000000162 0.000001411 0.000001545 39 1 -0.000000487 0.000002628 0.000000457 40 1 0.000000096 -0.000001008 -0.000000351 41 1 -0.000000459 0.000003361 0.000000566 42 1 0.000000463 -0.000002410 0.000002934 43 1 0.000000464 -0.000003530 -0.000001790 44 1 -0.000000162 0.000001311 0.000005257 45 1 0.000000352 -0.000002428 -0.000001972 46 1 -0.000000206 0.000001407 -0.000000293 47 1 0.000000187 -0.000001397 -0.000001493 48 1 -0.000000350 0.000002434 0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005257 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000075 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 1.00D-11 DEPred=-5.95D-11 R=-1.68D-01 Trust test=-1.68D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.27933266D-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= 3.02648246D-03 Quartic linear search produced a step of -0.60417. Iteration 1 RMS(Cart)= 0.00002397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 0.00000 2.60602 R12 2.49819 0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 -0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 -0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 -0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 -0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 0.00000 -0.00000 2.06302 R23 2.05802 0.00000 -0.00000 0.00000 -0.00000 2.05802 R24 2.63369 0.00000 -0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 -0.00000 0.00000 -0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 -0.00000 0.00000 2.62783 R31 2.04658 -0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 0.00000 0.00000 -0.00000 0.00000 2.04676 R38 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 -0.00000 0.00000 -0.00000 2.04061 R40 2.64617 -0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 0.00000 0.00000 -0.00000 0.00000 2.64578 R42 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 0.00000 -0.00000 2.61830 R44 2.04917 -0.00000 -0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 0.00000 0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 -0.00000 0.00000 -0.00000 2.64509 R48 2.04846 0.00000 -0.00000 0.00000 -0.00000 2.04846 R49 2.64407 0.00000 -0.00000 0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 -0.00000 0.00000 -0.00000 2.71260 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87570 0.00000 -0.00000 -0.00000 -0.00000 1.87569 A3 2.09720 0.00000 0.00000 -0.00000 0.00000 2.09721 A4 1.91070 -0.00000 0.00000 -0.00000 0.00000 1.91070 A5 2.26821 -0.00000 -0.00000 0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 -0.00000 0.00000 0.00000 1.95297 A7 1.79173 0.00000 0.00000 -0.00000 0.00000 1.79173 A8 1.79082 0.00000 -0.00000 0.00000 -0.00000 1.79082 A9 1.87538 0.00000 0.00000 -0.00000 0.00000 1.87538 A10 1.90163 -0.00000 -0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 -0.00000 -0.00000 0.00000 -0.00000 1.92960 A12 1.92490 0.00000 -0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 -0.00000 -0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 -0.00000 0.00000 1.92177 A15 1.94445 -0.00000 0.00000 -0.00000 0.00000 1.94445 A16 1.95992 0.00000 0.00000 -0.00000 0.00000 1.95992 A17 1.85630 -0.00000 -0.00000 0.00000 -0.00000 1.85630 A18 1.92548 0.00000 0.00000 -0.00000 0.00000 1.92548 A19 1.89944 0.00000 0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 -0.00000 0.00000 -0.00000 1.87472 A21 1.93250 0.00000 -0.00000 -0.00000 -0.00000 1.93250 A22 1.89715 0.00000 0.00000 -0.00000 0.00000 1.89715 A23 1.87827 -0.00000 -0.00000 0.00000 0.00000 1.87827 A24 1.89912 -0.00000 -0.00000 -0.00000 -0.00000 1.89912 A25 1.94836 0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 0.00000 -0.00000 0.00000 0.00000 1.90769 A27 2.14558 0.00000 0.00000 -0.00000 0.00000 2.14558 A28 2.10632 0.00000 -0.00000 0.00000 0.00000 2.10632 A29 2.03128 -0.00000 -0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 -0.00000 -0.00000 0.00000 -0.00000 1.92431 A31 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 0.00000 -0.00000 0.00000 1.91882 A33 1.90060 -0.00000 -0.00000 0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 -0.00000 0.00000 0.00000 1.89820 A35 1.89261 -0.00000 0.00000 -0.00000 0.00000 1.89261 A36 1.98573 0.00000 0.00000 -0.00000 0.00000 1.98573 A37 2.11377 -0.00000 -0.00000 0.00000 0.00000 2.11377 A38 2.18366 0.00000 -0.00000 -0.00000 -0.00000 2.18366 A39 2.08228 -0.00000 -0.00000 -0.00000 -0.00000 2.08228 A40 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 A41 2.15878 0.00000 0.00000 -0.00000 0.00000 2.15878 A42 2.13251 0.00000 0.00000 -0.00000 0.00000 2.13251 A43 2.05890 0.00000 0.00000 0.00000 0.00000 2.05890 A44 2.09175 -0.00000 -0.00000 -0.00000 -0.00000 2.09175 A45 2.00355 -0.00000 -0.00000 -0.00000 -0.00000 2.00355 A46 2.07296 0.00000 0.00000 -0.00000 0.00000 2.07296 A47 2.20659 -0.00000 -0.00000 0.00000 0.00000 2.20659 A48 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 A49 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A50 2.12443 -0.00000 -0.00000 -0.00000 -0.00000 2.12443 A51 2.06676 -0.00000 -0.00000 0.00000 -0.00000 2.06676 A52 2.12037 -0.00000 -0.00000 -0.00000 -0.00000 2.12037 A53 2.09606 0.00000 0.00000 0.00000 0.00000 2.09606 A54 1.92810 0.00000 -0.00000 -0.00000 -0.00000 1.92810 A55 2.14125 -0.00000 -0.00000 -0.00000 -0.00000 2.14125 A56 2.21382 0.00000 0.00000 0.00000 0.00000 2.21382 A57 1.92114 0.00000 0.00000 0.00000 0.00000 1.92114 A58 2.11133 -0.00000 -0.00000 -0.00000 -0.00000 2.11133 A59 2.25062 0.00000 0.00000 0.00000 0.00000 2.25062 A60 2.06846 -0.00000 -0.00000 -0.00000 -0.00000 2.06846 A61 2.08445 0.00000 0.00000 -0.00000 0.00000 2.08445 A62 2.13027 -0.00000 -0.00000 0.00000 -0.00000 2.13027 A63 2.12162 -0.00000 -0.00000 0.00000 0.00000 2.12162 A64 2.08392 0.00000 0.00000 -0.00000 0.00000 2.08392 A65 2.07764 0.00000 -0.00000 -0.00000 -0.00000 2.07764 A66 2.00330 -0.00000 -0.00000 0.00000 -0.00000 2.00330 A67 2.12355 0.00000 0.00000 -0.00000 0.00000 2.12355 A68 2.15632 0.00000 -0.00000 0.00000 -0.00000 2.15632 A69 2.10725 0.00000 0.00000 -0.00000 0.00000 2.10725 A70 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A71 2.07443 -0.00000 -0.00000 -0.00000 -0.00000 2.07443 A72 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.09931 -0.00000 -0.00000 -0.00000 -0.00000 2.09931 A75 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A76 2.09973 -0.00000 -0.00000 0.00000 -0.00000 2.09973 A77 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A78 2.08907 -0.00000 -0.00000 -0.00000 -0.00000 2.08907 A79 2.10003 0.00000 -0.00000 0.00000 0.00000 2.10003 A80 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A81 2.09658 0.00000 0.00000 0.00000 0.00000 2.09658 A82 2.09249 -0.00000 -0.00000 0.00000 -0.00000 2.09249 A83 2.09412 0.00000 0.00000 -0.00000 0.00000 2.09412 A84 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 A85 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 D1 0.00687 0.00000 0.00000 -0.00000 0.00000 0.00687 D2 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D3 -0.00550 -0.00000 -0.00000 0.00000 -0.00000 -0.00551 D4 3.12241 -0.00000 -0.00000 0.00000 0.00000 3.12241 D5 -2.83876 -0.00000 -0.00002 -0.00001 -0.00002 -2.83878 D6 -0.75324 -0.00000 -0.00002 -0.00001 -0.00002 -0.75326 D7 1.36097 0.00000 -0.00001 -0.00001 -0.00002 1.36095 D8 3.03683 -0.00000 -0.00000 0.00000 0.00000 3.03683 D9 0.01048 -0.00000 -0.00000 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D28 -0.00840 -0.00000 -0.00000 0.00000 -0.00000 -0.00840 D29 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D30 -0.91473 0.00000 0.00001 -0.00000 0.00000 -0.91472 D31 1.25521 0.00000 0.00001 -0.00000 0.00001 1.25522 D32 -2.98206 0.00000 0.00001 -0.00000 0.00001 -2.98205 D33 -2.98532 0.00000 0.00001 -0.00000 0.00001 -2.98531 D34 -0.81538 0.00000 0.00001 -0.00000 0.00001 -0.81537 D35 1.23054 0.00000 0.00001 -0.00000 0.00001 1.23054 D36 1.18117 -0.00000 0.00000 -0.00000 0.00000 1.18117 D37 -2.93208 0.00000 0.00001 -0.00000 0.00000 -2.93207 D38 -0.88616 -0.00000 0.00000 -0.00000 0.00000 -0.88616 D39 1.23295 0.00000 0.00001 0.00000 0.00001 1.23296 D40 -0.85109 0.00000 0.00001 0.00000 0.00002 -0.85107 D41 -2.95797 0.00000 0.00001 0.00000 0.00002 -2.95795 D42 -2.99577 0.00000 0.00001 0.00000 0.00001 -2.99575 D43 1.20339 0.00000 0.00001 0.00000 0.00002 1.20340 D44 -0.90349 0.00000 0.00001 0.00000 0.00002 -0.90348 D45 -0.88604 0.00000 0.00001 0.00000 0.00001 -0.88602 D46 -2.97007 0.00000 0.00001 0.00000 0.00002 -2.97005 D47 1.20624 0.00000 0.00001 0.00000 0.00002 1.20625 D48 -3.06603 0.00000 0.00002 0.00000 0.00002 -3.06601 D49 0.07037 0.00000 0.00002 0.00000 0.00002 0.07039 D50 1.15478 0.00000 0.00002 0.00000 0.00002 1.15480 D51 -1.99201 0.00000 0.00002 0.00000 0.00003 -1.99198 D52 -0.96381 0.00000 0.00002 0.00000 0.00002 -0.96380 D53 2.17258 0.00000 0.00002 0.00000 0.00002 2.17261 D54 1.11837 0.00000 0.00000 -0.00000 0.00000 1.11837 D55 -0.98362 0.00000 0.00000 -0.00000 0.00000 -0.98361 D56 -3.07213 0.00000 0.00000 -0.00000 0.00000 -3.07213 D57 -1.07085 -0.00000 -0.00000 0.00000 -0.00000 -1.07085 D58 3.11036 -0.00000 -0.00000 0.00000 -0.00000 3.11035 D59 1.02185 -0.00000 -0.00000 0.00000 -0.00000 1.02184 D60 -3.12354 -0.00000 -0.00000 -0.00000 -0.00000 -3.12354 D61 1.05766 -0.00000 -0.00000 -0.00000 -0.00000 1.05766 D62 -1.03085 -0.00000 -0.00000 -0.00000 -0.00000 -1.03085 D63 1.93035 -0.00000 -0.00001 0.00000 -0.00000 1.93035 D64 -1.21996 -0.00000 -0.00001 0.00000 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-3.14092 D83 3.13442 -0.00000 -0.00000 -0.00000 -0.00000 3.13442 D84 -0.00711 -0.00000 0.00000 0.00000 0.00000 -0.00711 D85 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D86 -3.12311 0.00000 -0.00000 -0.00000 -0.00000 -3.12311 D87 3.13050 0.00000 0.00000 0.00000 0.00000 3.13050 D88 0.00399 -0.00000 -0.00000 -0.00000 -0.00000 0.00399 D89 -2.92813 -0.00000 -0.00001 -0.00001 -0.00002 -2.92815 D90 0.21516 -0.00000 -0.00001 -0.00001 -0.00002 0.21514 D91 0.22848 -0.00000 -0.00001 -0.00001 -0.00002 0.22846 D92 -2.91142 0.00000 -0.00001 -0.00001 -0.00002 -2.91143 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00069 -0.00000 -0.00000 0.00000 0.00000 0.00069 D95 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 D96 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D97 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00241 -0.00000 -0.00000 0.00000 -0.00000 -0.00241 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13912 -0.00000 -0.00000 -0.00000 -0.00000 3.13912 D101 -3.13027 0.00000 0.00000 -0.00000 -0.00000 -3.13027 D102 0.02490 0.00000 0.00000 -0.00000 -0.00000 0.02489 D103 0.00963 0.00000 -0.00000 -0.00000 -0.00000 0.00963 D104 -3.11839 -0.00000 -0.00000 -0.00000 -0.00000 -3.11839 D105 3.13232 -0.00000 -0.00000 0.00000 -0.00000 3.13232 D106 -0.00718 -0.00000 -0.00000 0.00000 0.00000 -0.00718 D107 -0.00762 -0.00000 -0.00000 0.00000 -0.00000 -0.00762 D108 3.13607 0.00000 0.00000 0.00000 0.00000 3.13607 D109 -0.00514 0.00000 0.00000 0.00000 0.00000 -0.00514 D110 -3.13997 -0.00000 -0.00000 0.00000 -0.00000 -3.13997 D111 3.12309 0.00000 0.00000 0.00000 0.00000 3.12309 D112 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D113 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D114 -3.13860 0.00000 0.00000 -0.00000 0.00000 -3.13860 D115 3.14063 -0.00000 -0.00000 0.00000 -0.00000 3.14063 D116 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D117 -0.00146 -0.00000 -0.00000 0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 0.00000 -0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 -0.00000 -0.00000 0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.174815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758886 -1.708899 2.595365 2 9 0 -3.549897 -0.981858 1.771366 3 9 0 -6.992979 -0.952888 -1.393266 4 8 0 -0.814893 0.231188 -1.270370 5 7 0 -2.111719 2.017693 0.699427 6 7 0 1.553702 -1.055947 0.250855 7 7 0 -1.843986 2.724640 -0.423031 8 7 0 -3.651450 3.571106 0.626981 9 7 0 8.626118 1.001746 -1.667483 10 6 0 -1.512630 -0.224619 -0.138027 11 6 0 -0.879758 -1.584680 0.284828 12 6 0 -1.359972 0.815568 0.999486 13 6 0 -2.998399 -0.432618 -0.467548 14 6 0 -0.817427 -2.562698 -0.892870 15 6 0 0.487346 -1.413745 0.896259 16 6 0 -3.943222 -0.796307 0.490266 17 6 0 -3.470654 -0.255254 -1.767947 18 6 0 2.655982 -0.987371 1.076718 19 6 0 -5.286858 -0.977073 0.213086 20 6 0 -4.810289 -0.426557 -2.099266 21 6 0 -3.195477 2.528528 1.301659 22 6 0 2.413458 -1.305288 2.384417 23 6 0 -5.696582 -0.784499 -1.096940 24 6 0 3.950453 -0.574593 0.500787 25 6 0 -2.794205 3.643730 -0.420089 26 6 0 5.148902 -0.723968 1.209466 27 6 0 3.985159 -0.018177 -0.783518 28 6 0 6.353256 -0.318257 0.657507 29 6 0 5.184375 0.389010 -1.346555 30 6 0 6.374165 0.241668 -0.625170 31 6 0 7.619611 0.661834 -1.202078 32 1 0 -1.533297 -2.001977 1.055956 33 1 0 -0.304787 1.077915 1.097326 34 1 0 -1.724103 0.427693 1.949753 35 1 0 -0.155899 -2.177037 -1.669254 36 1 0 -1.812405 -2.713213 -1.318436 37 1 0 -0.436376 -3.529180 -0.554809 38 1 0 -1.006733 1.179322 -1.369376 39 1 0 -2.756416 0.018036 -2.534810 40 1 0 -5.984388 -1.255939 0.992392 41 1 0 -5.164704 -0.286472 -3.113106 42 1 0 -3.603690 2.118394 2.213964 43 1 0 3.097935 -1.312055 3.219588 44 1 0 -2.863439 4.390511 -1.197693 45 1 0 5.150329 -1.171945 2.196981 46 1 0 3.058044 0.092318 -1.333324 47 1 0 7.277070 -0.438563 1.211715 48 1 0 5.203442 0.821592 -2.340407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446703 0.000000 3 F 8.750550 4.676596 0.000000 4 O 4.602676 4.266601 6.291731 0.000000 5 N 5.071730 3.494957 6.085262 2.958624 0.000000 6 N 2.560235 5.325802 8.703994 3.095333 4.804560 7 N 5.961705 4.632887 6.401382 2.827422 1.353280 8 N 7.155701 4.695681 5.976097 4.775044 2.188404 9 N 9.349482 12.806863 15.743315 9.480726 11.042444 10 C 3.851533 2.893035 5.669235 1.405986 2.467428 11 C 2.835343 3.114937 6.370763 2.391699 3.829715 12 C 3.661874 2.936377 6.370515 2.406420 1.449229 13 C 5.012735 2.370349 4.133316 2.419268 2.855181 14 C 3.921927 4.130812 6.401510 2.819276 5.019023 15 C 1.745798 4.153513 7.836426 3.015943 4.309136 16 C 5.232024 1.352905 3.587928 3.733902 3.364038 17 C 6.248246 3.613997 3.610243 2.745409 3.619520 18 C 2.534929 6.244638 9.960143 4.363563 5.648339 19 C 6.539253 2.333515 2.343459 4.864052 4.391658 20 C 7.395923 4.108375 2.353634 4.133145 4.592311 21 C 5.938556 3.559361 5.814112 4.190499 1.340958 22 C 1.716104 6.003503 10.142787 5.112776 5.861623 23 C 7.494044 3.588090 1.340451 4.989247 4.891877 24 C 3.982462 7.618103 11.112571 5.147310 6.596160 25 C 7.097045 5.173936 6.301244 4.035603 2.088803 26 C 4.707764 8.720742 12.419818 6.529070 7.777754 27 C 4.968323 8.014561 11.034717 4.831119 6.596652 28 C 6.081624 9.987667 13.517781 7.443183 8.781471 29 C 6.286884 9.374872 12.251156 6.001827 7.750590 30 C 6.760763 10.282383 13.442375 7.217960 8.770350 31 C 8.192100 11.674803 14.702777 8.445767 10.007640 32 H 2.776648 2.370471 6.075146 3.303774 4.076694 33 H 3.337941 3.902274 7.420183 2.565763 2.075213 34 H 3.338724 2.313478 6.390840 3.351786 2.059530 35 H 4.386680 4.978509 6.951286 2.528425 5.199196 36 H 4.789365 3.945041 5.471991 3.109154 5.151974 37 H 3.829578 4.646929 7.094316 3.846515 5.928548 38 H 5.213291 4.582864 6.354685 0.972400 2.490743 39 H 6.454328 4.491387 4.493804 2.326748 3.856754 40 H 6.945966 2.570733 2.607769 5.835693 5.079376 41 H 8.348583 5.191265 2.597027 4.752315 5.400490 42 H 5.815987 3.132148 5.825132 4.845567 2.128366 43 H 2.453221 6.811758 11.101079 6.152361 6.676746 44 H 8.044335 6.176479 6.755979 4.637002 3.129602 45 H 4.442050 8.712705 12.664825 7.040965 8.071791 46 H 4.895417 7.379556 10.105400 3.875938 5.879251 47 H 6.783433 10.855026 14.514983 8.490535 9.718281 48 H 7.107693 9.837686 12.361170 6.141166 8.011419 6 7 8 9 10 6 N 0.000000 7 N 5.127499 0.000000 8 N 6.974576 2.255207 0.000000 9 N 7.611386 10.683638 12.751661 0.000000 10 C 3.200739 2.981468 4.423496 10.326540 0.000000 11 C 2.490471 4.472252 5.863572 10.043048 1.558557 12 C 3.542953 2.429482 3.603141 10.337765 1.548945 13 C 4.650405 3.361983 4.201700 11.773982 1.536020 14 C 3.033259 5.406526 6.925691 10.123529 2.553372 15 C 1.296797 4.929692 6.484666 8.868314 2.546306 16 C 5.508258 4.199758 4.379284 12.879332 2.574753 17 C 5.473648 3.651659 4.517676 12.162320 2.547829 18 C 1.379047 6.023121 7.795234 6.865111 4.408483 19 C 6.841119 5.095163 4.850959 14.178264 3.864487 20 C 6.813192 4.640987 4.975605 13.519007 3.842108 21 C 6.042132 2.199896 1.322903 12.284013 3.533340 22 C 2.313750 6.499840 7.978153 7.767718 4.790067 23 C 7.379489 5.254589 5.111337 14.444928 4.328791 24 C 2.457352 6.731560 8.659773 5.389628 5.511428 25 C 6.437502 1.321988 1.355175 11.788124 4.084864 26 C 3.735586 7.966079 9.809849 4.831766 6.814770 27 C 2.838816 6.452281 8.555131 4.833233 5.539401 28 C 4.872912 8.810310 10.734162 3.509116 7.906567 29 C 4.221541 7.463640 9.596478 3.510561 6.832786 30 C 5.068341 8.587433 10.637951 2.595271 7.915571 31 C 6.469702 9.717086 11.783300 1.159827 9.236657 32 H 3.327570 4.962342 5.977446 10.938610 2.141268 33 H 2.953619 2.718883 4.199688 9.349387 2.163696 34 H 3.978876 3.304609 3.917325 10.979118 2.197513 35 H 2.804710 5.331899 7.108638 9.339619 2.827952 36 H 4.066925 5.511170 6.830769 11.085374 2.770619 37 H 3.275117 6.411630 7.883362 10.192946 3.500308 38 H 3.765290 1.996138 4.086636 9.639099 1.934735 39 H 5.243138 3.552160 4.839661 11.457837 2.711172 40 H 7.577116 5.915350 5.373685 15.021284 4.726319 41 H 7.552834 5.227854 5.582033 13.926094 4.710898 42 H 6.366234 3.227668 2.152016 12.879470 3.923532 43 H 3.356132 7.347528 8.724740 7.732913 5.806325 44 H 7.160540 2.101074 2.149842 11.988093 4.924124 45 H 4.091037 8.424268 10.120907 5.633838 7.123533 46 H 2.468032 5.638054 7.807822 5.651741 4.735002 47 H 5.836210 9.791420 11.655553 3.490588 8.895302 48 H 4.853905 7.547461 9.735211 3.492849 7.144974 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909993 3.078113 0.000000 15 C 1.507330 2.897080 3.869496 2.494696 0.000000 16 C 3.169944 3.087171 1.393689 3.847570 4.491769 17 C 3.562864 3.641472 1.394819 3.623489 4.909772 18 C 3.672238 4.402776 5.887659 4.292493 2.217508 19 C 4.449366 4.387757 2.448824 4.869616 5.830852 20 C 4.740699 4.801023 2.438337 4.686304 6.165440 21 C 4.828559 2.528759 3.455043 6.032551 5.410088 22 C 3.915560 4.544760 6.179276 4.770776 2.436449 23 C 5.074580 5.075569 2.792874 5.197095 6.527615 24 C 4.939419 5.511974 7.017433 5.350469 3.585203 25 C 5.612334 3.474294 4.081735 6.530768 6.170851 26 C 6.159588 6.691764 8.323206 6.587702 4.722710 27 C 5.221371 5.696021 7.002976 5.436118 4.123585 28 C 7.352497 7.803614 9.419781 7.672019 5.972101 29 C 6.582597 6.965224 8.270763 6.703733 5.508378 30 C 7.535452 7.923745 9.398109 7.723673 6.301569 31 C 8.916109 9.246807 10.699509 9.037523 7.718825 32 H 1.093567 2.823436 2.632580 2.150534 2.110573 33 H 2.842563 1.091703 3.462093 4.180640 2.622265 34 H 2.744913 1.089057 2.864841 4.224336 3.064515 35 H 2.166401 4.186604 3.544982 1.090471 2.752860 36 H 2.171145 4.246145 2.707712 1.092585 3.447078 37 H 2.163945 4.705922 4.019984 1.092507 2.726523 38 H 3.223697 2.422520 2.716317 3.776985 3.753581 39 H 3.747119 3.882958 2.129605 3.621580 4.933987 40 H 5.163910 5.067190 3.424239 5.653258 6.474372 41 H 5.620681 5.709981 3.422457 5.386044 7.020785 42 H 4.985392 2.864713 3.750274 6.271228 5.563176 43 H 4.950675 5.415586 7.178695 5.814333 3.496194 44 H 6.468057 4.457379 4.879949 7.254392 7.021523 45 H 6.339451 6.911456 8.605120 6.862615 4.847036 46 H 4.575699 5.048164 6.140491 4.718303 3.721257 47 H 8.288941 8.730199 10.411782 8.629143 6.866647 48 H 7.048924 7.364328 8.505929 7.056886 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627965 6.794393 0.000000 19 C 1.383786 2.782825 7.989660 0.000000 20 C 2.755757 1.390590 8.133055 2.424285 0.000000 21 C 3.503143 4.153028 6.830206 4.224702 4.786067 22 C 6.652387 7.277875 1.367467 8.007326 8.547404 23 C 2.365087 2.384347 8.633149 1.386047 1.385025 24 C 7.896794 7.766721 1.475716 9.250550 9.139628 25 C 4.675780 4.180475 7.306987 5.288293 4.842671 26 C 9.120810 9.131342 2.510309 10.486272 10.498649 27 C 8.067666 7.524257 2.483249 9.374593 8.902689 28 C 10.308926 10.119091 3.780646 11.667210 11.499403 29 C 9.385729 8.689198 3.762904 10.674520 10.056095 30 C 10.429288 9.923372 4.269876 11.754465 11.300951 31 C 11.776642 11.142497 5.705296 13.086850 12.509675 32 H 2.753431 3.844324 4.310442 3.981216 4.814152 33 H 4.137564 4.473236 3.609984 5.461308 5.725486 34 H 2.924511 4.163910 4.685056 4.205068 5.162252 35 H 4.573156 3.832831 4.106378 5.595521 4.991237 36 H 3.389146 2.998902 5.355537 4.175113 3.850429 37 H 4.567137 4.625704 4.322656 5.534445 5.580568 38 H 3.998042 2.878848 4.908504 5.047147 4.192687 39 H 3.350037 1.083006 6.583922 3.865787 2.146103 40 H 2.151686 3.865191 8.644954 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403219 4.637620 7.079731 4.051973 5.151370 43 H 7.569219 8.314968 2.211930 8.913810 9.571537 44 H 5.560415 4.719854 8.034834 6.055923 5.273253 45 H 9.259949 9.533222 2.740589 10.625850 10.873236 46 H 7.289229 6.552373 2.671270 8.554085 7.922536 47 H 11.249151 11.154620 4.655520 12.615051 12.532637 48 H 9.710395 8.759409 4.630188 10.945406 10.094099 21 22 23 24 25 21 C 0.000000 22 C 6.879729 0.000000 23 C 4.794263 8.841031 0.000000 24 C 7.831671 2.538568 9.780699 0.000000 25 C 2.090242 7.712184 5.337708 8.008288 0.000000 26 C 8.956332 3.033330 11.088178 1.400292 9.210058 27 C 7.899063 3.763338 9.717077 1.400087 7.713716 28 C 9.984860 4.413440 12.185814 2.421514 10.026694 29 C 9.045026 4.946593 10.946902 2.421522 8.666561 30 C 10.025988 5.209403 12.123469 2.794359 9.781364 31 C 11.256970 6.620917 13.394922 4.229802 10.860515 32 H 4.832049 4.222210 4.842537 5.693606 5.970143 33 H 3.240697 3.837332 6.111861 4.603662 3.883704 34 H 2.645463 4.506836 5.150955 5.941773 4.135718 35 H 6.340955 4.877888 5.741592 4.913148 6.511713 36 H 6.021100 5.792348 4.342330 6.410444 6.494743 37 H 6.910495 4.659002 5.957931 5.393342 7.551698 38 H 3.707477 5.653491 5.091708 5.580988 3.188966 39 H 4.605849 7.257933 3.369882 7.385672 4.197515 40 H 4.711249 8.512579 2.161110 9.970305 6.014909 41 H 5.593946 9.417499 2.143793 9.809654 5.321474 42 H 1.080347 6.925080 4.875354 8.200746 3.149627 43 H 7.618108 1.079845 9.810926 2.943215 8.516124 44 H 3.134324 8.550981 5.900642 8.600361 1.080344 45 H 9.173199 2.746520 11.342642 2.161853 9.651705 46 H 7.210047 4.023728 8.801600 2.145956 6.906182 47 H 10.885125 5.077515 13.182003 3.404453 10.989016 48 H 9.312364 5.884861 11.087663 3.404658 8.695657 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805045 6.145932 8.074118 7.524360 8.389760 33 H 5.744743 4.810679 6.817058 6.047979 6.947999 34 H 7.008035 6.345491 8.214017 7.654686 8.499811 35 H 6.208006 4.753268 7.158070 5.933570 7.041447 36 H 7.668583 6.415692 8.736028 7.653725 8.731086 37 H 6.494398 5.650613 7.607815 6.897240 7.785096 38 H 6.940085 5.166839 7.779489 6.241389 7.477345 39 H 8.778623 6.965427 9.658681 8.037769 9.330822 40 H 11.148105 10.201852 12.377757 11.528998 12.553612 41 H 11.191357 9.445578 12.119485 10.520475 11.815847 42 H 9.257208 8.434481 10.368250 9.638369 10.542313 43 H 2.931365 4.299552 4.260165 5.300615 5.284874 44 H 9.805606 8.155450 10.514834 8.988965 10.142682 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261747 3.316125 0.000000 34 H 9.863766 2.595878 1.778730 0.000000 35 H 8.290717 3.058536 4.274441 4.726638 0.000000 36 H 10.018354 2.494292 4.741463 4.533669 1.776111 37 H 9.103982 2.475913 4.896141 4.856740 1.774528 38 H 8.643472 4.034869 2.566638 3.477957 3.475485 39 H 10.481059 4.297683 4.508464 4.620043 3.511442 40 H 13.912669 4.513627 6.141316 4.679870 6.473335 41 H 12.961096 5.788882 6.573285 6.162816 5.545004 42 H 11.821734 4.754469 3.634864 2.541874 6.739242 43 H 6.625173 5.158062 4.668455 5.281218 5.936026 44 H 11.126428 6.907396 4.773584 5.187333 7.119398 45 H 4.584070 6.830940 6.002450 7.062421 6.641840 46 H 4.598855 5.583470 4.264750 5.810337 3.948702 47 H 2.674809 8.949362 7.732874 9.072829 8.159123 48 H 2.675666 8.055524 6.498023 8.157911 6.177763 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975366 4.812362 0.000000 39 H 3.135354 4.678219 2.401710 0.000000 40 H 4.986884 6.192083 6.023744 4.948128 0.000000 41 H 4.510856 6.278306 4.741082 2.495395 4.297308 42 H 6.247478 7.042235 4.523977 5.261201 4.306517 43 H 6.831423 5.626106 6.641826 8.315989 9.351586 44 H 7.182071 8.308155 3.713295 4.573606 6.813163 45 H 7.950681 6.658843 7.493783 9.290992 11.200001 46 H 5.620720 5.092377 4.207766 5.937764 9.433575 47 H 9.705372 8.495279 8.826153 10.719878 13.288434 48 H 7.922208 7.343373 6.295804 8.002677 11.857117 41 42 43 44 45 41 H 0.000000 42 H 6.049613 0.000000 43 H 10.460690 7.595462 0.000000 44 H 5.553268 4.165320 9.357864 0.000000 45 H 11.635334 9.351977 2.297319 10.328853 0.000000 46 H 8.421679 7.814534 4.764752 7.318253 4.294074 47 H 13.172886 11.222008 4.718019 11.487172 2.455936 48 H 10.455779 9.999478 6.316577 8.894805 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833368 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6012110448 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5590721599 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000001 0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3156 2854. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1458 489. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000404 -0.000002820 -0.000001886 2 9 0.000000258 -0.000001890 -0.000000418 3 9 -0.000000254 0.000001568 0.000000162 4 8 -0.000000339 0.000001334 0.000000417 5 7 -0.000000035 -0.000000617 0.000002639 6 7 0.000000063 -0.000000383 -0.000001332 7 7 0.000000011 0.000000462 0.000003563 8 7 -0.000000034 -0.000000638 0.000004635 9 7 -0.000000258 0.000001702 -0.000000136 10 6 -0.000000078 0.000000122 0.000000091 11 6 0.000000037 -0.000000261 -0.000001485 12 6 0.000000141 -0.000000948 0.000001150 13 6 -0.000000098 0.000000341 0.000000032 14 6 -0.000000168 0.000000918 -0.000002545 15 6 0.000000113 -0.000001085 -0.000001475 16 6 0.000000165 -0.000000609 -0.000000241 17 6 -0.000000236 0.000002074 0.000000513 18 6 0.000000180 -0.000001215 -0.000001333 19 6 0.000000038 -0.000000189 -0.000000096 20 6 -0.000000296 0.000002307 0.000000369 21 6 0.000000443 -0.000001675 0.000003273 22 6 0.000000337 -0.000002591 -0.000001677 23 6 -0.000000189 0.000001198 0.000000140 24 6 0.000000101 -0.000000617 -0.000001142 25 6 0.000000160 0.000000447 0.000004274 26 6 0.000000183 -0.000001418 -0.000001521 27 6 -0.000000118 0.000000811 -0.000000543 28 6 0.000000093 -0.000000809 -0.000001232 29 6 -0.000000206 0.000001387 -0.000000287 30 6 -0.000000106 0.000000584 -0.000000606 31 6 -0.000000137 0.000001189 -0.000000406 32 1 0.000000181 -0.000001117 -0.000001810 33 1 0.000000196 -0.000001283 0.000001335 34 1 0.000000289 -0.000002058 0.000000797 35 1 -0.000000281 0.000001776 -0.000002223 36 1 -0.000000221 0.000001422 -0.000002539 37 1 -0.000000118 0.000000571 -0.000003651 38 1 -0.000000103 0.000001456 0.000001597 39 1 -0.000000410 0.000002739 0.000000554 40 1 0.000000139 -0.000001051 -0.000000328 41 1 -0.000000500 0.000003411 0.000000588 42 1 0.000000351 -0.000002361 0.000002904 43 1 0.000000482 -0.000003515 -0.000001806 44 1 -0.000000154 0.000001352 0.000005269 45 1 0.000000338 -0.000002466 -0.000001982 46 1 -0.000000210 0.000001395 -0.000000273 47 1 0.000000195 -0.000001417 -0.000001521 48 1 -0.000000349 0.000002467 0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005269 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000046 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= -4.09D-11 DEPred=-3.17D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 9.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-5.62251684D-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= 3.02648242D-03 Quartic linear search produced a step of -0.16698. Iteration 1 RMS(Cart)= 0.00000565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 -0.00000 0.00000 3.24297 R3 2.55662 -0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 -0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 -0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 -0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 -0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 0.00000 2.89528 R20 2.84844 0.00000 -0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 -0.00000 0.00000 0.00000 2.06454 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 -0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61925 0.00000 -0.00000 0.00000 0.00000 2.61925 R35 2.04548 0.00000 -0.00000 0.00000 0.00000 2.04548 R36 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 0.00000 -0.00000 0.00000 0.00000 2.04676 R38 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 0.00000 -0.00000 0.00000 0.00000 2.64578 R42 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R43 2.61830 -0.00000 0.00000 -0.00000 0.00000 2.61830 R44 2.04917 -0.00000 0.00000 -0.00000 0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 -0.00000 0.00000 1.87569 A3 2.09721 -0.00000 -0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 0.00000 -0.00000 0.00000 0.00000 1.91070 A5 2.26821 0.00000 0.00000 -0.00000 0.00000 2.26821 A6 1.95297 0.00000 -0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 0.00000 -0.00000 0.00000 0.00000 1.79173 A8 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 -0.00000 -0.00000 0.00000 -0.00000 1.87538 A10 1.90163 0.00000 0.00000 -0.00000 0.00000 1.90163 A11 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 0.00000 0.00000 -0.00000 0.00000 1.91008 A14 1.92177 -0.00000 -0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 0.00000 -0.00000 0.00000 0.00000 1.94445 A16 1.95992 -0.00000 -0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 -0.00000 -0.00000 0.00000 0.00000 1.92548 A19 1.89944 -0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87472 0.00000 0.00000 -0.00000 0.00000 1.87472 A21 1.93250 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A22 1.89715 -0.00000 -0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 0.00000 -0.00000 0.00000 0.00000 1.87827 A24 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A25 1.94837 -0.00000 -0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 -0.00000 -0.00000 0.00000 -0.00000 1.90769 A27 2.14558 -0.00000 -0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 0.00000 -0.00000 0.00000 0.00000 2.10632 A29 2.03128 0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A31 1.92868 -0.00000 -0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 0.00000 -0.00000 0.00000 0.00000 1.91882 A33 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 -0.00000 -0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 0.00000 -0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 -0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 0.00000 -0.00000 0.00000 0.00000 2.11377 A38 2.18366 -0.00000 0.00000 -0.00000 -0.00000 2.18366 A39 2.08228 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.018049D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758887 -1.708895 2.595368 2 9 0 -3.549898 -0.981864 1.771366 3 9 0 -6.992978 -0.952883 -1.393268 4 8 0 -0.814891 0.231186 -1.270367 5 7 0 -2.111719 2.017692 0.699426 6 7 0 1.553703 -1.055950 0.250856 7 7 0 -1.843979 2.724641 -0.423029 8 7 0 -3.651453 3.571103 0.626971 9 7 0 8.626116 1.001751 -1.667485 10 6 0 -1.512630 -0.224620 -0.138025 11 6 0 -0.879758 -1.584682 0.284831 12 6 0 -1.359974 0.815567 0.999488 13 6 0 -2.998398 -0.432619 -0.467547 14 6 0 -0.817428 -2.562702 -0.892865 15 6 0 0.487347 -1.413746 0.896262 16 6 0 -3.943221 -0.796310 0.490265 17 6 0 -3.470652 -0.255251 -1.767946 18 6 0 2.655982 -0.987371 1.076718 19 6 0 -5.286857 -0.977074 0.213085 20 6 0 -4.810288 -0.426552 -2.099266 21 6 0 -3.195482 2.528525 1.301651 22 6 0 2.413459 -1.305284 2.384418 23 6 0 -5.696581 -0.784496 -1.096941 24 6 0 3.950453 -0.574593 0.500786 25 6 0 -2.794200 3.643729 -0.420093 26 6 0 5.148903 -0.723974 1.209461 27 6 0 3.985157 -0.018171 -0.783517 28 6 0 6.353257 -0.318263 0.657502 29 6 0 5.184372 0.389017 -1.346554 30 6 0 6.374163 0.241670 -0.625172 31 6 0 7.619609 0.661837 -1.202081 32 1 0 -1.533296 -2.001977 1.055961 33 1 0 -0.304788 1.077914 1.097331 34 1 0 -1.724108 0.427693 1.949755 35 1 0 -0.155901 -2.177041 -1.669250 36 1 0 -1.812407 -2.713217 -1.318429 37 1 0 -0.436377 -3.529183 -0.554803 38 1 0 -1.006729 1.179321 -1.369372 39 1 0 -2.756415 0.018041 -2.534808 40 1 0 -5.984388 -1.255941 0.992389 41 1 0 -5.164702 -0.286463 -3.113105 42 1 0 -3.603701 2.118388 2.213953 43 1 0 3.097936 -1.312048 3.219589 44 1 0 -2.863429 4.390511 -1.197696 45 1 0 5.150332 -1.171956 2.196974 46 1 0 3.058041 0.092328 -1.333320 47 1 0 7.277072 -0.438572 1.211707 48 1 0 5.203438 0.821604 -2.340403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446704 0.000000 3 F 8.750553 4.676596 0.000000 4 O 4.602673 4.266601 6.291731 0.000000 5 N 5.071728 3.494961 6.085259 2.958623 0.000000 6 N 2.560235 5.325803 8.703994 3.095331 4.804561 7 N 5.961700 4.632894 6.401386 2.827423 1.353280 8 N 7.155701 4.695685 5.976086 4.775040 2.188404 9 N 9.349482 12.806863 15.743313 9.480722 11.042441 10 C 3.851532 2.893035 5.669235 1.405986 2.467428 11 C 2.835343 3.114935 6.370764 2.391699 3.829715 12 C 3.661872 2.936379 6.370513 2.406420 1.449229 13 C 5.012736 2.370349 4.133316 2.419268 2.855180 14 C 3.921928 4.130806 6.401510 2.819277 5.019023 15 C 1.745798 4.153513 7.836427 3.015942 4.309136 16 C 5.232025 1.352905 3.587928 3.733902 3.364039 17 C 6.248247 3.613997 3.610243 2.745409 3.619516 18 C 2.534929 6.244639 9.960143 4.363560 5.648339 19 C 6.539255 2.333515 2.343459 4.864052 4.391658 20 C 7.395924 4.108375 2.353634 4.133145 4.592307 21 C 5.938557 3.559364 5.814100 4.190495 1.340958 22 C 1.716104 6.003504 10.142789 5.112773 5.861622 23 C 7.494046 3.588090 1.340451 4.989247 4.891874 24 C 3.982462 7.618103 11.112570 5.147307 6.596160 25 C 7.097042 5.173942 6.301242 4.035601 2.088803 26 C 4.707764 8.720744 12.419818 6.529067 7.777757 27 C 4.968322 8.014560 11.034715 4.831114 6.596647 28 C 6.081624 9.987669 13.517780 7.443179 8.781472 29 C 6.286884 9.374871 12.251153 6.001823 7.750585 30 C 6.760763 10.282384 13.442373 7.217956 8.770349 31 C 8.192100 11.674803 14.702775 8.445764 10.007638 32 H 2.776648 2.370467 6.075150 3.303774 4.076694 33 H 3.337937 3.902274 7.420182 2.565764 2.075213 34 H 3.338725 2.313479 6.390836 3.351786 2.059530 35 H 4.386681 4.978504 6.951284 2.528426 5.199197 36 H 4.789366 3.945034 5.471992 3.109157 5.151974 37 H 3.829580 4.646924 7.094319 3.846516 5.928549 38 H 5.213286 4.582866 6.354686 0.972400 2.490742 39 H 6.454329 4.491387 4.493804 2.326748 3.856749 40 H 6.945968 2.570733 2.607769 5.835693 5.079377 41 H 8.348586 5.191265 2.597027 4.752315 5.400485 42 H 5.815991 3.132147 5.825113 4.845562 2.128366 43 H 2.453221 6.811760 11.101081 6.152357 6.676743 44 H 8.044331 6.176486 6.755981 4.637000 3.129602 45 H 4.442050 8.712708 12.664826 7.040962 8.071796 46 H 4.895416 7.379554 10.105397 3.875932 5.879243 47 H 6.783433 10.855028 14.514983 8.490532 9.718285 48 H 7.107693 9.837684 12.361166 6.141161 8.011411 6 7 8 9 10 6 N 0.000000 7 N 5.127497 0.000000 8 N 6.974577 2.255207 0.000000 9 N 7.611386 10.683628 12.751658 0.000000 10 C 3.200739 2.981470 4.423494 10.326539 0.000000 11 C 2.490471 4.472253 5.863571 10.043049 1.558557 12 C 3.542956 2.429481 3.603141 10.337766 1.548945 13 C 4.650405 3.361987 4.201695 11.773979 1.536019 14 C 3.033259 5.406528 6.925688 10.123531 2.553373 15 C 1.296797 4.929691 6.484666 8.868314 2.546306 16 C 5.508258 4.199765 4.379282 12.879330 2.574753 17 C 5.473648 3.651660 4.517665 12.162317 2.547829 18 C 1.379048 6.023116 7.795235 6.865111 4.408482 19 C 6.841119 5.095169 4.850955 14.178262 3.864487 20 C 6.813192 4.640989 4.975591 13.519003 3.842108 21 C 6.042134 2.199896 1.322903 12.284014 3.533337 22 C 2.313750 6.499833 7.978153 7.767718 4.790066 23 C 7.379489 5.254593 5.111327 14.444925 4.328791 24 C 2.457352 6.731554 8.659774 5.389628 5.511427 25 C 6.437500 1.321987 1.355175 11.788115 4.084864 26 C 3.735585 7.966076 9.809854 4.831766 6.814770 27 C 2.838817 6.452270 8.555125 4.833233 5.539398 28 C 4.872911 8.810305 10.734165 3.509116 7.906567 29 C 4.221541 7.463629 9.596472 3.510561 6.832783 30 C 5.068341 8.587425 10.637949 2.595271 7.915570 31 C 6.469702 9.717077 11.783297 1.159827 9.236656 32 H 3.327570 4.962343 5.977444 10.938610 2.141267 33 H 2.953622 2.718880 4.199689 9.349389 2.163696 34 H 3.978881 3.304609 3.917326 10.979121 2.197512 35 H 2.804710 5.331901 7.108634 9.339622 2.827952 36 H 4.066925 5.511174 6.830765 11.085377 2.770620 37 H 3.275116 6.411632 7.883359 10.192949 3.500308 38 H 3.765287 1.996138 4.086633 9.639093 1.934735 39 H 5.243138 3.552159 4.839648 11.457833 2.711172 40 H 7.577116 5.915356 5.373684 15.021283 4.726319 41 H 7.552834 5.227854 5.582016 13.926090 4.710898 42 H 6.366238 3.227667 2.152016 12.879475 3.923528 43 H 3.356131 7.347520 8.724739 7.732912 5.806323 44 H 7.160537 2.101074 2.149842 11.988080 4.924124 45 H 4.091036 8.424267 10.120915 5.633838 7.123533 46 H 2.468033 5.638041 7.807811 5.651741 4.734999 47 H 5.836210 9.791417 11.655559 3.490588 8.895302 48 H 4.853906 7.547447 9.735201 3.492850 7.144971 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909994 3.078112 0.000000 15 C 1.507330 2.897082 3.869496 2.494696 0.000000 16 C 3.169943 3.087171 1.393689 3.847567 4.491769 17 C 3.562865 3.641470 1.394819 3.623492 4.909773 18 C 3.672238 4.402778 5.887658 4.292494 2.217508 19 C 4.449366 4.387757 2.448824 4.869614 5.830853 20 C 4.740701 4.801021 2.438337 4.686307 6.165441 21 C 4.828557 2.528758 3.455037 6.032547 5.410089 22 C 3.915560 4.544759 6.179276 4.770777 2.436449 23 C 5.074581 5.075567 2.792874 5.197095 6.527616 24 C 4.939419 5.511976 7.017432 5.350470 3.585203 25 C 5.612333 3.474294 4.081736 6.530767 6.170850 26 C 6.159587 6.691767 8.323206 6.587700 4.722710 27 C 5.221372 5.696020 7.002974 5.436121 4.123586 28 C 7.352497 7.803617 9.419780 7.672018 5.972101 29 C 6.582597 6.965223 8.270760 6.703737 5.508378 30 C 7.535453 7.923746 9.398107 7.723674 6.301569 31 C 8.916109 9.246808 10.699507 9.037525 7.718825 32 H 1.093566 2.823435 2.632581 2.150534 2.110573 33 H 2.842563 1.091703 3.462093 4.180641 2.622265 34 H 2.744913 1.089057 2.864839 4.224336 3.064518 35 H 2.166401 4.186605 3.544981 1.090471 2.752860 36 H 2.171145 4.246146 2.707711 1.092585 3.447078 37 H 2.163945 4.705922 4.019984 1.092507 2.726523 38 H 3.223697 2.422519 2.716318 3.776986 3.753579 39 H 3.747122 3.882956 2.129605 3.621585 4.933988 40 H 5.163909 5.067190 3.424239 5.653254 6.474372 41 H 5.620683 5.709978 3.422457 5.386048 7.020786 42 H 4.985389 2.864713 3.750264 6.271223 5.563179 43 H 4.950676 5.415584 7.178695 5.814335 3.496194 44 H 6.468057 4.457379 4.879951 7.254392 7.021521 45 H 6.339450 6.911461 8.605120 6.862612 4.847035 46 H 4.575701 5.048160 6.140487 4.718309 3.721258 47 H 8.288941 8.730203 10.411782 8.629141 6.866647 48 H 7.048925 7.364325 8.505926 7.056892 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627965 6.794392 0.000000 19 C 1.383786 2.782825 7.989660 0.000000 20 C 2.755757 1.390590 8.133055 2.424285 0.000000 21 C 3.503140 4.153017 6.830209 4.224695 4.786054 22 C 6.652387 7.277875 1.367467 8.007327 8.547404 23 C 2.365087 2.384347 8.633150 1.386048 1.385025 24 C 7.896794 7.766719 1.475716 9.250549 9.139626 25 C 4.675783 4.180471 7.306984 5.288296 4.842667 26 C 9.120811 9.131341 2.510309 10.486273 10.498648 27 C 8.067664 7.524254 2.483249 9.374591 8.902686 28 C 10.308926 10.119089 3.780646 11.667210 11.499401 29 C 9.385727 8.689194 3.762904 10.674518 10.056091 30 C 10.429287 9.923369 4.269876 11.754464 11.300948 31 C 11.776641 11.142493 5.705296 13.086849 12.509671 32 H 2.753431 3.844327 4.310442 3.981217 4.814155 33 H 4.137564 4.473235 3.609985 5.461307 5.725485 34 H 2.924510 4.163908 4.685060 4.205066 5.162249 35 H 4.573152 3.832831 4.106379 5.595518 4.991237 36 H 3.389141 2.998907 5.355537 4.175109 3.850433 37 H 4.567134 4.625708 4.322656 5.534444 5.580572 38 H 3.998044 2.878849 4.908500 5.047148 4.192688 39 H 3.350037 1.083006 6.583921 3.865787 2.146102 40 H 2.151686 3.865191 8.644955 1.082420 3.409506 41 H 3.838781 2.163385 8.899943 3.399324 1.083099 42 H 3.403210 4.637605 7.079738 4.051959 5.151352 43 H 7.569220 8.314967 2.211930 8.913812 9.571537 44 H 5.560421 4.719852 8.034829 6.055929 5.273251 45 H 9.259950 9.533221 2.740589 10.625852 10.873236 46 H 7.289226 6.552369 2.671270 8.554082 7.922532 47 H 11.249152 11.154618 4.655520 12.615052 12.532635 48 H 9.710392 8.759404 4.630188 10.945403 10.094095 21 22 23 24 25 21 C 0.000000 22 C 6.879731 0.000000 23 C 4.794252 8.841032 0.000000 24 C 7.831674 2.538568 9.780698 0.000000 25 C 2.090242 7.712180 5.337707 8.008283 0.000000 26 C 8.956339 3.033331 11.088178 1.400292 9.210057 27 C 7.899061 3.763337 9.717075 1.400087 7.713706 28 C 9.984866 4.413440 12.185813 2.421514 10.026692 29 C 9.045023 4.946592 10.946899 2.421522 8.666550 30 C 10.025990 5.209403 12.123467 2.794359 9.781357 31 C 11.256971 6.620917 13.394920 4.229802 10.860507 32 H 4.832046 4.222211 4.842539 5.693606 5.970143 33 H 3.240699 3.837329 6.111860 4.603664 3.883703 34 H 2.645463 4.506839 5.150952 5.941778 4.135718 35 H 6.340951 4.877889 5.741590 4.913149 6.511711 36 H 6.021094 5.792348 4.342330 6.410445 6.494743 37 H 6.910492 4.659004 5.957933 5.393343 7.551698 38 H 3.707473 5.653485 5.091710 5.580982 3.188964 39 H 4.605837 7.257932 3.369882 7.385670 4.197507 40 H 4.711244 8.512581 2.161110 9.970305 6.014913 41 H 5.593930 9.417499 2.143793 9.809652 5.321467 42 H 1.080347 6.925086 4.875336 8.200752 3.149627 43 H 7.618110 1.079845 9.810927 2.943215 8.516118 44 H 3.134324 8.550975 5.900644 8.600354 1.080344 45 H 9.173210 2.746522 11.342642 2.161853 9.651707 46 H 7.210040 4.023727 8.801597 2.145956 6.906168 47 H 10.885134 5.077515 13.182002 3.404453 10.989015 48 H 9.312357 5.884860 11.087659 3.404658 8.695642 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805045 6.145932 8.074118 7.524360 8.389760 33 H 5.744747 4.810678 6.817061 6.047978 6.948001 34 H 7.008041 6.345492 8.214023 7.654688 8.499814 35 H 6.208005 4.753273 7.158070 5.933574 7.041449 36 H 7.668582 6.415695 8.736027 7.653729 8.731088 37 H 6.494396 5.650617 7.607813 6.897245 7.785098 38 H 6.940081 5.166831 7.779484 6.241381 7.477339 39 H 8.778621 6.965423 9.658678 8.037765 9.330818 40 H 11.148107 10.201850 12.377757 11.528997 12.553611 41 H 11.191356 9.445574 12.119483 10.520471 11.815843 42 H 9.257219 8.434482 10.368260 9.638370 10.542319 43 H 2.931366 4.299550 4.260165 5.300613 5.284874 44 H 9.805602 8.155437 10.514828 8.988950 10.142672 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261749 3.316123 0.000000 34 H 9.863769 2.595876 1.778730 0.000000 35 H 8.290720 3.058536 4.274445 4.726639 0.000000 36 H 10.018356 2.494292 4.741465 4.533667 1.776111 37 H 9.103985 2.475913 4.896142 4.856740 1.774528 38 H 8.643465 4.034869 2.566638 3.477956 3.475486 39 H 10.481055 4.297687 4.508463 4.620041 3.511445 40 H 13.912668 4.513627 6.141315 4.679868 6.473331 41 H 12.961092 5.788886 6.573284 6.162813 5.545006 42 H 11.821740 4.754465 3.634867 2.541874 6.739237 43 H 6.625172 5.158062 4.668451 5.281220 5.936027 44 H 11.126416 6.907396 4.773583 5.187333 7.119397 45 H 4.584070 6.830939 6.002455 7.062430 6.641837 46 H 4.598855 5.583471 4.264747 5.810335 3.948710 47 H 2.674809 8.949361 7.732879 9.072836 8.159122 48 H 2.675666 8.055525 6.498021 8.157911 6.177769 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975369 4.812362 0.000000 39 H 3.135362 4.678225 2.401710 0.000000 40 H 4.986879 6.192080 6.023746 4.948128 0.000000 41 H 4.510862 6.278312 4.741083 2.495395 4.297308 42 H 6.247469 7.042231 4.523973 5.261187 4.306505 43 H 6.831424 5.626108 6.641819 8.315987 9.351588 44 H 7.182073 8.308155 3.713294 4.573600 6.813170 45 H 7.950678 6.658837 7.493780 9.290990 11.200004 46 H 5.620726 5.092385 4.207756 5.937759 9.433572 47 H 9.705370 8.495277 8.826149 10.719875 13.288435 48 H 7.922214 7.343380 6.295795 8.002672 11.857114 41 42 43 44 45 41 H 0.000000 42 H 6.049593 0.000000 43 H 10.460690 7.595469 0.000000 44 H 5.553263 4.165320 9.357856 0.000000 45 H 11.635333 9.351992 2.297323 10.328853 0.000000 46 H 8.421676 7.814530 4.764750 7.318237 4.294074 47 H 13.172884 11.222021 4.718021 11.487168 2.455936 48 H 10.455774 9.999476 6.316575 8.894786 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833368 0.0627954 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6014575890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5593186883 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 814 242. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000379 -0.000002844 -0.000001863 2 9 0.000000268 -0.000001851 -0.000000392 3 9 -0.000000192 0.000001542 0.000000162 4 8 -0.000000301 0.000001315 0.000000370 5 7 0.000000338 -0.000000849 0.000002713 6 7 0.000000011 -0.000000312 -0.000001263 7 7 -0.000000093 0.000000428 0.000003087 8 7 0.000000299 -0.000000656 0.000004428 9 7 -0.000000198 0.000001668 -0.000000187 10 6 0.000000054 0.000000145 0.000000111 11 6 0.000000080 -0.000000310 -0.000001422 12 6 0.000000181 -0.000001143 0.000001158 13 6 -0.000000025 0.000000411 0.000000119 14 6 -0.000000168 0.000000951 -0.000002537 15 6 0.000000169 -0.000000989 -0.000001557 16 6 0.000000012 -0.000000587 -0.000000078 17 6 -0.000000345 0.000002027 0.000000304 18 6 0.000000120 -0.000001207 -0.000001397 19 6 0.000000002 -0.000000161 -0.000000163 20 6 -0.000000346 0.000002246 0.000000401 21 6 0.000000080 -0.000001178 0.000003292 22 6 0.000000389 -0.000002629 -0.000001692 23 6 -0.000000156 0.000001212 0.000000126 24 6 0.000000058 -0.000000575 -0.000001124 25 6 -0.000000217 0.000000493 0.000004670 26 6 0.000000211 -0.000001401 -0.000001492 27 6 -0.000000125 0.000000829 -0.000000544 28 6 0.000000113 -0.000000719 -0.000001273 29 6 -0.000000139 0.000001314 -0.000000269 30 6 -0.000000030 0.000000589 -0.000000668 31 6 -0.000000332 0.000001170 -0.000000293 32 1 0.000000152 -0.000001149 -0.000001802 33 1 0.000000212 -0.000001255 0.000001304 34 1 0.000000276 -0.000002065 0.000000852 35 1 -0.000000271 0.000001787 -0.000002234 36 1 -0.000000241 0.000001417 -0.000002561 37 1 -0.000000123 0.000000585 -0.000003650 38 1 -0.000000130 0.000001496 0.000001592 39 1 -0.000000369 0.000002717 0.000000536 40 1 0.000000156 -0.000001026 -0.000000326 41 1 -0.000000471 0.000003362 0.000000595 42 1 0.000000402 -0.000002390 0.000003020 43 1 0.000000505 -0.000003559 -0.000001799 44 1 -0.000000137 0.000001232 0.000005313 45 1 0.000000323 -0.000002443 -0.000001942 46 1 -0.000000197 0.000001341 -0.000000292 47 1 0.000000169 -0.000001394 -0.000001500 48 1 -0.000000355 0.000002412 0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005313 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000068 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= 2.77D-11 DEPred=-1.02D-11 R=-2.72D+00 Trust test=-2.72D+00 RLast= 2.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-7.49075864D-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= 3.02648245D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 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0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.966610D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758882 -1.708905 2.595355 2 9 0 -3.549894 -0.981845 1.771368 3 9 0 -6.992982 -0.952901 -1.393258 4 8 0 -0.814900 0.231193 -1.270380 5 7 0 -2.111720 2.017695 0.699427 6 7 0 1.553703 -1.055943 0.250850 7 7 0 -1.844007 2.724637 -0.423039 8 7 0 -3.651445 3.571116 0.627008 9 7 0 8.626129 1.001737 -1.667470 10 6 0 -1.512632 -0.224615 -0.138035 11 6 0 -0.879758 -1.584677 0.284816 12 6 0 -1.359968 0.815571 0.999479 13 6 0 -2.998401 -0.432617 -0.467550 14 6 0 -0.817425 -2.562692 -0.892884 15 6 0 0.487345 -1.413743 0.896251 16 6 0 -3.943221 -0.796302 0.490268 17 6 0 -3.470659 -0.255260 -1.767949 18 6 0 2.655981 -0.987370 1.076714 19 6 0 -5.286858 -0.977071 0.213092 20 6 0 -4.810295 -0.426568 -2.099265 21 6 0 -3.195462 2.528538 1.301680 22 6 0 2.413455 -1.305293 2.384412 23 6 0 -5.696585 -0.784506 -1.096935 24 6 0 3.950454 -0.574593 0.500788 25 6 0 -2.794222 3.643731 -0.420080 26 6 0 5.148898 -0.723954 1.209476 27 6 0 3.985166 -0.018192 -0.783525 28 6 0 6.353255 -0.318244 0.657522 29 6 0 5.184385 0.388992 -1.346559 30 6 0 6.374170 0.241665 -0.625163 31 6 0 7.619619 0.661827 -1.202068 32 1 0 -1.533297 -2.001976 1.055943 33 1 0 -0.304782 1.077919 1.097311 34 1 0 -1.724092 0.427695 1.949748 35 1 0 -0.155896 -2.177028 -1.669266 36 1 0 -1.812403 -2.713205 -1.318452 37 1 0 -0.436376 -3.529175 -0.554825 38 1 0 -1.006745 1.179326 -1.369386 39 1 0 -2.756424 0.018026 -2.534816 40 1 0 -5.984386 -1.255934 0.992400 41 1 0 -5.164711 -0.286491 -3.113105 42 1 0 -3.603658 2.118408 2.213996 43 1 0 3.097931 -1.312066 3.219584 44 1 0 -2.863470 4.390509 -1.197686 45 1 0 5.150322 -1.171917 2.196998 46 1 0 3.058055 0.092291 -1.333338 47 1 0 7.277065 -0.438538 1.211737 48 1 0 5.203457 0.821560 -2.340416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446698 0.000000 3 F 8.750541 4.676596 0.000000 4 O 4.602682 4.266601 6.291730 0.000000 5 N 5.071730 3.494946 6.085268 2.958626 0.000000 6 N 2.560235 5.325802 8.703995 3.095342 4.804560 7 N 5.961714 4.632870 6.401371 2.827421 1.353280 8 N 7.155697 4.695671 5.976125 4.775055 2.188404 9 N 9.349482 12.806863 15.743329 9.480740 11.042452 10 C 3.851534 2.893036 5.669234 1.405986 2.467429 11 C 2.835342 3.114943 6.370759 2.391700 3.829715 12 C 3.661875 2.936374 6.370519 2.406419 1.449229 13 C 5.012732 2.370349 4.133316 2.419268 2.855183 14 C 3.921927 4.130823 6.401507 2.819274 5.019023 15 C 1.745797 4.153513 7.836422 3.015949 4.309136 16 C 5.232018 1.352905 3.587928 3.733902 3.364034 17 C 6.248242 3.613997 3.610243 2.745408 3.619528 18 C 2.534929 6.244634 9.960142 4.363573 5.648339 19 C 6.539245 2.333515 2.343459 4.864051 4.391657 20 C 7.395916 4.108375 2.353634 4.133144 4.592320 21 C 5.938548 3.559356 5.814143 4.190509 1.340958 22 C 1.716103 6.003497 10.142782 5.112785 5.861624 23 C 7.494036 3.588090 1.340451 4.989246 4.891882 24 C 3.982462 7.618100 11.112574 5.147322 6.596163 25 C 7.097049 5.173920 6.301244 4.035609 2.088803 26 C 4.707763 8.720735 12.419818 6.529080 7.777748 27 C 4.968324 8.014564 11.034726 4.831134 6.596666 28 C 6.081623 9.987661 13.517785 7.443193 8.781467 29 C 6.286885 9.374875 12.251168 6.001843 7.750605 30 C 6.760763 10.282382 13.442384 7.217974 8.770356 31 C 8.192100 11.674802 14.702789 8.445781 10.007648 32 H 2.776647 2.370478 6.075138 3.303774 4.076695 33 H 3.337950 3.902273 7.420187 2.565761 2.075214 34 H 3.338717 2.313477 6.390848 3.351786 2.059529 35 H 4.386679 4.978519 6.951288 2.528424 5.199198 36 H 4.789364 3.945056 5.471989 3.109148 5.151974 37 H 3.829577 4.646941 7.094310 3.846514 5.928549 38 H 5.213299 4.582860 6.354682 0.972400 2.490746 39 H 6.454326 4.491387 4.493804 2.326747 3.856766 40 H 6.945957 2.570733 2.607768 5.835693 5.079373 41 H 8.348577 5.191265 2.597027 4.752314 5.400503 42 H 5.815971 3.132153 5.825181 4.845578 2.128366 43 H 2.453220 6.811750 11.101073 6.152371 6.676748 44 H 8.044342 6.176459 6.755971 4.637006 3.129602 45 H 4.442047 8.712694 12.664822 7.040973 8.071777 46 H 4.895420 7.379564 10.105412 3.875957 5.879276 47 H 6.783431 10.855018 14.514985 8.490544 9.718273 48 H 7.107695 9.837692 12.361187 6.141183 8.011441 6 7 8 9 10 6 N 0.000000 7 N 5.127509 0.000000 8 N 6.974578 2.255207 0.000000 9 N 7.611386 10.683667 12.751673 0.000000 10 C 3.200741 2.981464 4.423504 10.326547 0.000000 11 C 2.490471 4.472250 5.863578 10.043049 1.558557 12 C 3.542949 2.429482 3.603141 10.337766 1.548945 13 C 4.650407 3.361972 4.201713 11.773991 1.536020 14 C 3.033260 5.406521 6.925701 10.123529 2.553372 15 C 1.296797 4.929698 6.484666 8.868314 2.546307 16 C 5.508258 4.199743 4.379289 12.879337 2.574754 17 C 5.473651 3.651652 4.517704 12.162336 2.547829 18 C 1.379048 6.023135 7.795233 6.865111 4.408485 19 C 6.841119 5.095147 4.850969 14.178271 3.864487 20 C 6.813194 4.640980 4.975638 13.519023 3.842108 21 C 6.042129 2.199896 1.322903 12.284013 3.533348 22 C 2.313749 6.499854 7.978148 7.767718 4.790069 23 C 7.379490 5.254577 5.111362 14.444940 4.328791 24 C 2.457353 6.731578 8.659775 5.389628 5.511432 25 C 6.437510 1.321988 1.355175 11.788152 4.084865 26 C 3.735587 7.966091 9.809839 4.831765 6.814771 27 C 2.838815 6.452312 8.555149 4.833233 5.539409 28 C 4.872913 8.810326 10.734154 3.509115 7.906570 29 C 4.221540 7.463673 9.596498 3.510561 6.832794 30 C 5.068342 8.587458 10.637957 2.595271 7.915576 31 C 6.469702 9.717113 11.783309 1.159827 9.236663 32 H 3.327570 4.962339 5.977449 10.938610 2.141267 33 H 2.953614 2.718889 4.199686 9.349384 2.163695 34 H 3.978867 3.304609 3.917324 10.979110 2.197513 35 H 2.804711 5.331897 7.108649 9.339620 2.827953 36 H 4.066926 5.511160 6.830781 11.085375 2.770618 37 H 3.275118 6.411627 7.883370 10.192945 3.500308 38 H 3.765300 1.996138 4.086647 9.639121 1.934734 39 H 5.243142 3.552161 4.839694 11.457856 2.711172 40 H 7.577116 5.915332 5.373689 15.021289 4.726319 41 H 7.552836 5.227851 5.582074 13.926114 4.710897 42 H 6.366225 3.227667 2.152016 12.879457 3.923544 43 H 3.356132 7.347545 8.724734 7.732913 5.806327 44 H 7.160552 2.101074 2.149841 11.988134 4.924124 45 H 4.091040 8.424272 10.120886 5.633837 7.123532 46 H 2.468029 5.638094 7.807853 5.651741 4.735014 47 H 5.836212 9.791431 11.655538 3.490587 8.895303 48 H 4.853904 7.547502 9.735243 3.492850 7.144985 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526251 2.528756 0.000000 14 C 1.532115 3.909993 3.078114 0.000000 15 C 1.507330 2.897079 3.869495 2.494697 0.000000 16 C 3.169945 3.087171 1.393689 3.847576 4.491768 17 C 3.562859 3.641476 1.394819 3.623483 4.909770 18 C 3.672238 4.402773 5.887660 4.292494 2.217508 19 C 4.449366 4.387759 2.448824 4.869620 5.830850 20 C 4.740694 4.801028 2.438337 4.686298 6.165437 21 C 4.828565 2.528759 3.455061 6.032561 5.410086 22 C 3.915560 4.544758 6.179275 4.770776 2.436449 23 C 5.074577 5.075573 2.792874 5.197093 6.527612 24 C 4.939419 5.511971 7.017437 5.350470 3.585204 25 C 5.612335 3.474295 4.081734 6.530770 6.170856 26 C 6.159589 6.691755 8.323208 6.587708 4.722711 27 C 5.221371 5.696027 7.002985 5.436113 4.123586 28 C 7.352499 7.803607 9.419784 7.672024 5.972102 29 C 6.582597 6.965229 8.270773 6.703729 5.508378 30 C 7.535454 7.923744 9.398116 7.723674 6.301570 31 C 8.916110 9.246806 10.699517 9.037524 7.718825 32 H 1.093567 2.823438 2.632575 2.150534 2.110572 33 H 2.842563 1.091703 3.462094 4.180637 2.622265 34 H 2.744912 1.089057 2.864844 4.224336 3.064508 35 H 2.166401 4.186602 3.544986 1.090471 2.752860 36 H 2.171145 4.246146 2.707712 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223697 2.422520 2.716314 3.776982 3.753588 39 H 3.747113 3.882963 2.129605 3.621569 4.933986 40 H 5.163911 5.067191 3.424239 5.653264 6.474369 41 H 5.620674 5.709987 3.422457 5.386034 7.020781 42 H 4.985399 2.864713 3.750300 6.271243 5.563169 43 H 4.950675 5.415586 7.178694 5.814333 3.496194 44 H 6.468058 4.457380 4.879943 7.254392 7.021529 45 H 6.339453 6.911442 8.605118 6.862625 4.847037 46 H 4.575699 5.048178 6.140503 4.718292 3.721257 47 H 8.288943 8.730188 10.411784 8.629150 6.866648 48 H 7.048924 7.364339 8.505943 7.056879 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627963 6.794396 0.000000 19 C 1.383786 2.782825 7.989658 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503155 4.153058 6.830198 4.224720 4.786101 22 C 6.652382 7.277875 1.367467 8.007320 8.547402 23 C 2.365087 2.384347 8.633149 1.386048 1.385025 24 C 7.896795 7.766727 1.475716 9.250550 9.139634 25 C 4.675770 4.180484 7.306997 5.288284 4.842680 26 C 9.120808 9.131347 2.510309 10.486270 10.498654 27 C 8.067672 7.524269 2.483250 9.374600 8.902701 28 C 10.308925 10.119099 3.780646 11.667210 11.499411 29 C 9.385736 8.689213 3.762905 10.674528 10.056109 30 C 10.429292 9.923384 4.269876 11.754470 11.300963 31 C 11.776647 11.142510 5.705296 13.086856 12.509689 32 H 2.753430 3.844315 4.310441 3.981212 4.814142 33 H 4.137565 4.473238 3.609982 5.461310 5.725489 34 H 2.924515 4.163916 4.685044 4.205074 5.162259 35 H 4.573164 3.832830 4.106379 5.595528 4.991236 36 H 3.389155 2.998892 5.355537 4.175119 3.850420 37 H 4.567141 4.625696 4.322657 5.534447 5.580558 38 H 3.998038 2.878847 4.908518 5.047142 4.192685 39 H 3.350037 1.083006 6.583927 3.865787 2.146103 40 H 2.151686 3.865191 8.644951 1.082420 3.409506 41 H 3.838781 2.163384 8.899946 3.399324 1.083099 42 H 3.403245 4.637658 7.079714 4.052008 5.151417 43 H 7.569214 8.314968 2.211930 8.913803 9.571535 44 H 5.560401 4.719857 8.034850 6.055908 5.273254 45 H 9.259942 9.533225 2.740589 10.625844 10.873238 46 H 7.289239 6.552388 2.671271 8.554096 7.922550 47 H 11.249148 11.154627 4.655520 12.615049 12.532643 48 H 9.710405 8.759426 4.630188 10.945418 10.094117 21 22 23 24 25 21 C 0.000000 22 C 6.879718 0.000000 23 C 4.794292 8.841026 0.000000 24 C 7.831664 2.538568 9.780702 0.000000 25 C 2.090241 7.712193 5.337708 8.008302 0.000000 26 C 8.956314 3.033328 11.088179 1.400292 9.210064 27 C 7.899072 3.763340 9.717087 1.400087 7.713746 28 C 9.984844 4.413438 12.185818 2.421515 10.026705 29 C 9.045035 4.946594 10.946914 2.421522 8.666594 30 C 10.025985 5.209403 12.123478 2.794359 9.781387 31 C 11.256969 6.620917 13.394933 4.229802 10.860540 32 H 4.832054 4.222209 4.842529 5.693605 5.970142 33 H 3.240693 3.837336 6.111864 4.603659 3.883707 34 H 2.645461 4.506826 5.150962 5.941762 4.135717 35 H 6.340965 4.877888 5.741595 4.913150 6.511718 36 H 6.021114 5.792348 4.342329 6.410445 6.494742 37 H 6.910503 4.659002 5.957927 5.393343 7.551700 38 H 3.707486 5.653503 5.091705 5.581004 3.188973 39 H 4.605879 7.257935 3.369882 7.385681 4.197531 40 H 4.711261 8.512572 2.161110 9.970304 6.014895 41 H 5.593984 9.417497 2.143793 9.809661 5.321489 42 H 1.080347 6.925058 4.875399 8.200728 3.149627 43 H 7.618096 1.079845 9.810920 2.943215 8.516134 44 H 3.134324 8.550995 5.900634 8.600384 1.080344 45 H 9.173171 2.746516 11.342639 2.161853 9.651701 46 H 7.210070 4.023732 8.801613 2.145956 6.906223 47 H 10.885102 5.077512 13.182005 3.404453 10.989021 48 H 9.312383 5.884863 11.087678 3.404658 8.695700 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805046 6.145932 8.074118 7.524360 8.389760 33 H 5.744733 4.810682 6.817048 6.047981 6.947996 34 H 7.008016 6.345489 8.214001 7.654684 8.499801 35 H 6.208013 4.753263 7.158077 5.933565 7.041448 36 H 7.668589 6.415688 8.736033 7.653722 8.731087 37 H 6.494406 5.650605 7.607821 6.897233 7.785096 38 H 6.940097 5.166862 7.779503 6.241414 7.477365 39 H 8.778632 6.965441 9.658692 8.037787 9.330837 40 H 11.148101 10.201857 12.377754 11.529005 12.553614 41 H 11.191364 9.445591 12.119496 10.520492 11.815861 42 H 9.257177 8.434479 10.368220 9.638367 10.542297 43 H 2.931361 4.299555 4.260162 5.300617 5.284875 44 H 9.805621 8.155489 10.514854 8.989008 10.142716 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261744 3.316130 0.000000 34 H 9.863757 2.595881 1.778730 0.000000 35 H 8.290718 3.058536 4.274436 4.726636 0.000000 36 H 10.018354 2.494293 4.741461 4.533672 1.776111 37 H 9.103981 2.475913 4.896140 4.856740 1.774528 38 H 8.643492 4.034868 2.566638 3.477958 3.475484 39 H 10.481076 4.297673 4.508466 4.620049 3.511436 40 H 13.912672 4.513625 6.141317 4.679875 6.473344 41 H 12.961114 5.788870 6.573289 6.162825 5.545001 42 H 11.821720 4.754477 3.634856 2.541870 6.739255 43 H 6.625173 5.158060 4.668461 5.281208 5.936025 44 H 11.126465 6.907393 4.773588 5.187332 7.119402 45 H 4.584070 6.830941 6.002436 7.062397 6.641851 46 H 4.598855 5.583470 4.264762 5.810343 3.948688 47 H 2.674809 8.949362 7.732862 9.072808 8.159132 48 H 2.675666 8.055524 6.498030 8.157915 6.177753 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975358 4.812360 0.000000 39 H 3.135337 4.678207 2.401712 0.000000 40 H 4.986895 6.192088 6.023739 4.948128 0.000000 41 H 4.510841 6.278292 4.741082 2.495395 4.297308 42 H 6.247501 7.042247 4.523986 5.261237 4.306547 43 H 6.831422 5.626105 6.641840 8.315992 9.351576 44 H 7.182066 8.308155 3.713301 4.573618 6.813143 45 H 7.950691 6.658857 7.493791 9.290998 11.199993 46 H 5.620711 5.092361 4.207796 5.937780 9.433585 47 H 9.705379 8.495290 8.826165 10.719888 13.288429 48 H 7.922201 7.343361 6.295833 8.002697 11.857128 41 42 43 44 45 41 H 0.000000 42 H 6.049663 0.000000 43 H 10.460688 7.595436 0.000000 44 H 5.553276 4.165320 9.357881 0.000000 45 H 11.635337 9.351935 2.297310 10.328858 0.000000 46 H 8.421694 7.814547 4.764757 7.318302 4.294074 47 H 13.172895 11.221971 4.718015 11.487187 2.455936 48 H 10.455799 9.999487 6.316581 8.894860 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833368 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6005270696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5583882252 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2293 1831. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.60D-15 for 1295 818. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000364 -0.000002734 -0.000001887 2 9 0.000000263 -0.000001919 -0.000000463 3 9 -0.000000337 0.000001577 0.000000140 4 8 -0.000000197 0.000001359 0.000000470 5 7 0.000000163 -0.000000654 0.000002491 6 7 -0.000000013 -0.000000360 -0.000001252 7 7 0.000000031 0.000000489 0.000003783 8 7 -0.000000145 -0.000000657 0.000004337 9 7 -0.000000365 0.000001702 -0.000000140 10 6 -0.000000216 0.000000200 0.000000237 11 6 0.000000001 -0.000000207 -0.000001328 12 6 0.000000088 -0.000000941 0.000001068 13 6 -0.000000233 0.000000436 0.000000059 14 6 -0.000000144 0.000000936 -0.000002542 15 6 0.000000150 -0.000001181 -0.000001624 16 6 0.000000267 -0.000000408 -0.000000316 17 6 -0.000000123 0.000001876 0.000000560 18 6 0.000000221 -0.000001226 -0.000001370 19 6 0.000000060 -0.000000243 -0.000000081 20 6 -0.000000300 0.000002333 0.000000334 21 6 0.000000469 -0.000001820 0.000003279 22 6 0.000000349 -0.000002629 -0.000001658 23 6 -0.000000165 0.000001171 0.000000218 24 6 0.000000059 -0.000000628 -0.000001215 25 6 0.000000152 0.000000467 0.000004383 26 6 0.000000179 -0.000001407 -0.000001498 27 6 -0.000000143 0.000000761 -0.000000488 28 6 0.000000108 -0.000000940 -0.000001154 29 6 -0.000000354 0.000001436 -0.000000306 30 6 -0.000000177 0.000000556 -0.000000571 31 6 0.000000190 0.000001253 -0.000000509 32 1 0.000000198 -0.000001164 -0.000001816 33 1 0.000000162 -0.000001268 0.000001336 34 1 0.000000334 -0.000002097 0.000000740 35 1 -0.000000280 0.000001759 -0.000002225 36 1 -0.000000205 0.000001416 -0.000002529 37 1 -0.000000108 0.000000562 -0.000003646 38 1 -0.000000158 0.000001494 0.000001488 39 1 -0.000000405 0.000002781 0.000000585 40 1 0.000000131 -0.000001046 -0.000000316 41 1 -0.000000520 0.000003426 0.000000575 42 1 0.000000277 -0.000002392 0.000002974 43 1 0.000000472 -0.000003477 -0.000001796 44 1 -0.000000132 0.000001355 0.000005280 45 1 0.000000355 -0.000002481 -0.000002001 46 1 -0.000000198 0.000001445 -0.000000242 47 1 0.000000215 -0.000001442 -0.000001537 48 1 -0.000000340 0.000002530 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005280 RMS 0.000001458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000534 RMS 0.000000121 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= 8.19D-12 DEPred=-1.97D-11 R=-4.16D-01 Trust test=-4.16D-01 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.99699231D-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: 0.27714 0.72286 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 -0.00000 0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 -0.00000 0.00000 -0.00000 2.65693 R6 1.83757 0.00000 -0.00000 0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49992 0.00000 -0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 0.00000 -0.00000 0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 0.00000 -0.00000 2.19176 R16 2.94525 0.00000 -0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 -0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 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0.00000 -0.00000 0.00000 -3.13860 D115 3.14063 -0.00000 -0.00000 0.00000 -0.00000 3.14063 D116 0.00088 -0.00000 -0.00000 0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 -0.00000 0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 -0.00000 0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 -0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 -0.00000 0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.363135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758885 -1.708897 2.595363 2 9 0 -3.549896 -0.981856 1.771368 3 9 0 -6.992980 -0.952890 -1.393262 4 8 0 -0.814896 0.231189 -1.270373 5 7 0 -2.111718 2.017694 0.699426 6 7 0 1.553703 -1.055948 0.250853 7 7 0 -1.843989 2.724640 -0.423033 8 7 0 -3.651451 3.571105 0.626982 9 7 0 8.626122 1.001744 -1.667478 10 6 0 -1.512631 -0.224618 -0.138029 11 6 0 -0.879758 -1.584680 0.284825 12 6 0 -1.359971 0.815568 0.999484 13 6 0 -2.998399 -0.432619 -0.467548 14 6 0 -0.817427 -2.562698 -0.892873 15 6 0 0.487346 -1.413745 0.896257 16 6 0 -3.943221 -0.796307 0.490267 17 6 0 -3.470656 -0.255254 -1.767946 18 6 0 2.655982 -0.987370 1.076716 19 6 0 -5.286858 -0.977073 0.213089 20 6 0 -4.810292 -0.426558 -2.099264 21 6 0 -3.195475 2.528528 1.301660 22 6 0 2.413457 -1.305286 2.384416 23 6 0 -5.696583 -0.784500 -1.096937 24 6 0 3.950453 -0.574593 0.500787 25 6 0 -2.794209 3.643729 -0.420089 26 6 0 5.148901 -0.723968 1.209467 27 6 0 3.985161 -0.018177 -0.783519 28 6 0 6.353256 -0.318258 0.657510 29 6 0 5.184378 0.389009 -1.346555 30 6 0 6.374167 0.241668 -0.625168 31 6 0 7.619614 0.661832 -1.202074 32 1 0 -1.533296 -2.001977 1.055953 33 1 0 -0.304785 1.077916 1.097322 34 1 0 -1.724101 0.427694 1.949752 35 1 0 -0.155899 -2.177036 -1.669257 36 1 0 -1.812405 -2.713212 -1.318439 37 1 0 -0.436377 -3.529180 -0.554812 38 1 0 -1.006734 1.179323 -1.369377 39 1 0 -2.756419 0.018036 -2.534810 40 1 0 -5.984387 -1.255938 0.992395 41 1 0 -5.164707 -0.286474 -3.113104 42 1 0 -3.603686 2.118394 2.213967 43 1 0 3.097934 -1.312053 3.219587 44 1 0 -2.863446 4.390509 -1.197694 45 1 0 5.150328 -1.171945 2.196982 46 1 0 3.058047 0.092317 -1.333326 47 1 0 7.277069 -0.438563 1.211719 48 1 0 5.203446 0.821591 -2.340406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446700 0.000000 3 F 8.750547 4.676596 0.000000 4 O 4.602676 4.266601 6.291730 0.000000 5 N 5.071727 3.494955 6.085263 2.958624 0.000000 6 N 2.560235 5.325803 8.703995 3.095336 4.804561 7 N 5.961704 4.632885 6.401381 2.827422 1.353280 8 N 7.155698 4.695678 5.976097 4.775044 2.188404 9 N 9.349482 12.806863 15.743321 9.480731 11.042446 10 C 3.851532 2.893035 5.669235 1.405986 2.467428 11 C 2.835342 3.114938 6.370763 2.391699 3.829715 12 C 3.661872 2.936377 6.370516 2.406420 1.449229 13 C 5.012733 2.370349 4.133316 2.419268 2.855182 14 C 3.921928 4.130813 6.401510 2.819275 5.019023 15 C 1.745798 4.153513 7.836426 3.015945 4.309136 16 C 5.232021 1.352905 3.587928 3.733902 3.364038 17 C 6.248244 3.613997 3.610243 2.745408 3.619520 18 C 2.534929 6.244637 9.960143 4.363566 5.648338 19 C 6.539250 2.333515 2.343459 4.864052 4.391658 20 C 7.395920 4.108375 2.353634 4.133144 4.592312 21 C 5.938552 3.559359 5.814114 4.190499 1.340958 22 C 1.716104 6.003500 10.142786 5.112778 5.861621 23 C 7.494041 3.588090 1.340451 4.989246 4.891878 24 C 3.982462 7.618102 11.112572 5.147314 6.596160 25 C 7.097044 5.173933 6.301242 4.035603 2.088803 26 C 4.707764 8.720740 12.419818 6.529074 7.777753 27 C 4.968323 8.014562 11.034720 4.831123 6.596653 28 C 6.081624 9.987666 13.517783 7.443187 8.781470 29 C 6.286884 9.374873 12.251160 6.001833 7.750592 30 C 6.760763 10.282383 13.442379 7.217965 8.770351 31 C 8.192100 11.674803 14.702782 8.445773 10.007642 32 H 2.776647 2.370472 6.075145 3.303774 4.076694 33 H 3.337940 3.902274 7.420184 2.565763 2.075214 34 H 3.338720 2.313478 6.390841 3.351786 2.059529 35 H 4.386680 4.978510 6.951287 2.528425 5.199197 36 H 4.789365 3.945043 5.471991 3.109153 5.151974 37 H 3.829580 4.646931 7.094316 3.846515 5.928549 38 H 5.213289 4.582864 6.354687 0.972400 2.490743 39 H 6.454327 4.491387 4.493804 2.326747 3.856755 40 H 6.945963 2.570733 2.607769 5.835693 5.079376 41 H 8.348582 5.191265 2.597027 4.752314 5.400492 42 H 5.815982 3.132146 5.825135 4.845567 2.128366 43 H 2.453221 6.811755 11.101077 6.152363 6.676743 44 H 8.044334 6.176475 6.755976 4.637002 3.129602 45 H 4.442049 8.712702 12.664824 7.040968 8.071789 46 H 4.895418 7.379558 10.105404 3.875943 5.879254 47 H 6.783432 10.855024 14.514984 8.490539 9.718280 48 H 7.107694 9.837688 12.361176 6.141172 8.011422 6 7 8 9 10 6 N 0.000000 7 N 5.127502 0.000000 8 N 6.974577 2.255207 0.000000 9 N 7.611386 10.683643 12.751666 0.000000 10 C 3.200740 2.981468 4.423496 10.326543 0.000000 11 C 2.490471 4.472252 5.863572 10.043049 1.558557 12 C 3.542953 2.429482 3.603141 10.337766 1.548945 13 C 4.650406 3.361983 4.201699 11.773985 1.536020 14 C 3.033259 5.406525 6.925691 10.123531 2.553373 15 C 1.296797 4.929694 6.484665 8.868314 2.546307 16 C 5.508258 4.199758 4.379282 12.879334 2.574753 17 C 5.473650 3.651658 4.517676 12.162326 2.547829 18 C 1.379048 6.023122 7.795234 6.865111 4.408484 19 C 6.841120 5.095162 4.850957 14.178267 3.864487 20 C 6.813194 4.640986 4.975605 13.519013 3.842108 21 C 6.042132 2.199896 1.322903 12.284015 3.533340 22 C 2.313750 6.499840 7.978150 7.767718 4.790067 23 C 7.379490 5.254588 5.111336 14.444933 4.328791 24 C 2.457353 6.731563 8.659775 5.389628 5.511429 25 C 6.437504 1.321988 1.355175 11.788130 4.084864 26 C 3.735586 7.966082 9.809850 4.831766 6.814771 27 C 2.838817 6.452285 8.555134 4.833233 5.539403 28 C 4.872912 8.810314 10.734163 3.509116 7.906569 29 C 4.221541 7.463645 9.596482 3.510561 6.832788 30 C 5.068342 8.587438 10.637953 2.595271 7.915573 31 C 6.469702 9.717091 11.783303 1.159827 9.236660 32 H 3.327570 4.962342 5.977445 10.938610 2.141267 33 H 2.953618 2.718884 4.199689 9.349387 2.163696 34 H 3.978875 3.304609 3.917325 10.979117 2.197513 35 H 2.804710 5.331899 7.108638 9.339622 2.827952 36 H 4.066926 5.511169 6.830768 11.085377 2.770619 37 H 3.275117 6.411630 7.883362 10.192948 3.500308 38 H 3.765291 1.996138 4.086637 9.639104 1.934735 39 H 5.243140 3.552160 4.839661 11.457845 2.711172 40 H 7.577116 5.915348 5.373683 15.021287 4.726319 41 H 7.552836 5.227854 5.582034 13.926102 4.710898 42 H 6.366233 3.227667 2.152016 12.879469 3.923532 43 H 3.356132 7.347528 8.724736 7.732912 5.806324 44 H 7.160543 2.101074 2.149842 11.988102 4.924123 45 H 4.091037 8.424269 10.120906 5.633837 7.123533 46 H 2.468033 5.638059 7.807826 5.651741 4.735005 47 H 5.836210 9.791423 11.655553 3.490588 8.895303 48 H 4.853906 7.547467 9.735217 3.492850 7.144978 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526252 2.528755 0.000000 14 C 1.532115 3.909993 3.078113 0.000000 15 C 1.507330 2.897080 3.869496 2.494696 0.000000 16 C 3.169944 3.087171 1.393689 3.847571 4.491769 17 C 3.562863 3.641472 1.394819 3.623489 4.909772 18 C 3.672238 4.402775 5.887659 4.292494 2.217508 19 C 4.449366 4.387758 2.448824 4.869617 5.830852 20 C 4.740698 4.801024 2.438337 4.686303 6.165440 21 C 4.828559 2.528758 3.455044 6.032551 5.410087 22 C 3.915560 4.544758 6.179275 4.770777 2.436449 23 C 5.074580 5.075570 2.792874 5.197095 6.527615 24 C 4.939419 5.511974 7.017434 5.350470 3.585203 25 C 5.612333 3.474294 4.081734 6.530767 6.170852 26 C 6.159588 6.691762 8.323207 6.587703 4.722710 27 C 5.221372 5.696022 7.002979 5.436119 4.123586 28 C 7.352498 7.803613 9.419782 7.672021 5.972101 29 C 6.582598 6.965224 8.270766 6.703735 5.508378 30 C 7.535453 7.923745 9.398112 7.723675 6.301570 31 C 8.916110 9.246807 10.699512 9.037525 7.718825 32 H 1.093567 2.823436 2.632579 2.150535 2.110572 33 H 2.842562 1.091703 3.462093 4.180639 2.622265 34 H 2.744913 1.089057 2.864841 4.224336 3.064514 35 H 2.166401 4.186603 3.544983 1.090471 2.752860 36 H 2.171145 4.246145 2.707712 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726523 38 H 3.223697 2.422518 2.716318 3.776985 3.753582 39 H 3.747119 3.882958 2.129605 3.621579 4.933988 40 H 5.163910 5.067190 3.424239 5.653259 6.474371 41 H 5.620680 5.709982 3.422457 5.386043 7.020785 42 H 4.985391 2.864713 3.750275 6.271229 5.563174 43 H 4.950675 5.415583 7.178694 5.814334 3.496194 44 H 6.468057 4.457379 4.879947 7.254391 7.021524 45 H 6.339451 6.911454 8.605119 6.862616 4.847035 46 H 4.575701 5.048165 6.140494 4.718305 3.721258 47 H 8.288942 8.730198 10.411783 8.629144 6.866647 48 H 7.048926 7.364329 8.505934 7.056889 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627964 6.794394 0.000000 19 C 1.383786 2.782825 7.989659 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503143 4.153029 6.830205 4.224702 4.786069 22 C 6.652385 7.277875 1.367467 8.007324 8.547403 23 C 2.365087 2.384347 8.633150 1.386048 1.385025 24 C 7.896795 7.766723 1.475716 9.250550 9.139630 25 C 4.675778 4.180474 7.306989 5.288291 4.842670 26 C 9.120810 9.131344 2.510309 10.486272 10.498651 27 C 8.067668 7.524261 2.483249 9.374595 8.902693 28 C 10.308926 10.119094 3.780646 11.667211 11.499406 29 C 9.385732 8.689203 3.762904 10.674523 10.056100 30 C 10.429290 9.923377 4.269876 11.754467 11.300956 31 C 11.776644 11.142502 5.705296 13.086853 12.509681 32 H 2.753431 3.844322 4.310442 3.981215 4.814150 33 H 4.137565 4.473236 3.609982 5.461309 5.725487 34 H 2.924512 4.163911 4.685053 4.205069 5.162253 35 H 4.573157 3.832832 4.106379 5.595523 4.991237 36 H 3.389147 2.998901 5.355537 4.175114 3.850428 37 H 4.567137 4.625704 4.322657 5.534446 5.580567 38 H 3.998043 2.878850 4.908505 5.047148 4.192689 39 H 3.350037 1.083006 6.583924 3.865787 2.146103 40 H 2.151686 3.865191 8.644954 1.082420 3.409506 41 H 3.838781 2.163385 8.899945 3.399324 1.083099 42 H 3.403220 4.637621 7.079728 4.051974 5.151373 43 H 7.569217 8.314967 2.211930 8.913808 9.571536 44 H 5.560413 4.719852 8.034837 6.055920 5.273251 45 H 9.259947 9.533223 2.740588 10.625848 10.873237 46 H 7.289232 6.552378 2.671270 8.554088 7.922541 47 H 11.249151 11.154622 4.655520 12.615051 12.532639 48 H 9.710398 8.759415 4.630188 10.945410 10.094106 21 22 23 24 25 21 C 0.000000 22 C 6.879725 0.000000 23 C 4.794264 8.841029 0.000000 24 C 7.831670 2.538568 9.780700 0.000000 25 C 2.090242 7.712184 5.337707 8.008291 0.000000 26 C 8.956330 3.033330 11.088178 1.400292 9.210061 27 C 7.899064 3.763338 9.717081 1.400087 7.713721 28 C 9.984858 4.413439 12.185816 2.421514 10.026698 29 C 9.045028 4.946592 10.946906 2.421522 8.666567 30 C 10.025989 5.209403 12.123473 2.794359 9.781369 31 C 11.256971 6.620916 13.394926 4.229802 10.860521 32 H 4.832048 4.222209 4.842535 5.693605 5.970142 33 H 3.240698 3.837330 6.111862 4.603661 3.883705 34 H 2.645462 4.506833 5.150956 5.941771 4.135717 35 H 6.340955 4.877889 5.741593 4.913150 6.511713 36 H 6.021100 5.792348 4.342330 6.410446 6.494741 37 H 6.910495 4.659004 5.957931 5.393343 7.551698 38 H 3.707477 5.653490 5.091710 5.580989 3.188967 39 H 4.605850 7.257933 3.369882 7.385675 4.197514 40 H 4.711248 8.512576 2.161110 9.970305 6.014906 41 H 5.593948 9.417498 2.143793 9.809657 5.321474 42 H 1.080347 6.925074 4.875356 8.200743 3.149627 43 H 7.618103 1.079845 9.810923 2.943215 8.516123 44 H 3.134324 8.550982 5.900639 8.600366 1.080344 45 H 9.173196 2.746520 11.342641 2.161853 9.651706 46 H 7.210050 4.023729 8.801605 2.145956 6.906187 47 H 10.885123 5.077514 13.182004 3.404453 10.989019 48 H 9.312367 5.884861 11.087668 3.404658 8.695664 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805045 6.145933 8.074118 7.524361 8.389760 33 H 5.744742 4.810678 6.817056 6.047978 6.947998 34 H 7.008031 6.345490 8.214014 7.654686 8.499809 35 H 6.208008 4.753270 7.158073 5.933572 7.041449 36 H 7.668584 6.415694 8.736029 7.653727 8.731088 37 H 6.494399 5.650614 7.607816 6.897242 7.785097 38 H 6.940086 5.166842 7.779491 6.241393 7.477349 39 H 8.778626 6.965432 9.658685 8.037776 9.330828 40 H 11.148104 10.201854 12.377756 11.529001 12.553613 41 H 11.191360 9.445583 12.119489 10.520482 11.815852 42 H 9.257204 8.434480 10.368246 9.638369 10.542312 43 H 2.931364 4.299551 4.260164 5.300614 5.284874 44 H 9.805611 8.155456 10.514840 8.988973 10.142690 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261747 3.316125 0.000000 34 H 9.863764 2.595879 1.778730 0.000000 35 H 8.290720 3.058536 4.274440 4.726638 0.000000 36 H 10.018356 2.494292 4.741462 4.533669 1.776111 37 H 9.103984 2.475913 4.896141 4.856741 1.774528 38 H 8.643476 4.034869 2.566636 3.477956 3.475485 39 H 10.481065 4.297682 4.508464 4.620043 3.511442 40 H 13.912671 4.513627 6.141316 4.679871 6.473337 41 H 12.961103 5.788880 6.573286 6.162817 5.545005 42 H 11.821733 4.754468 3.634864 2.541872 6.739242 43 H 6.625172 5.158061 4.668452 5.281213 5.936027 44 H 11.126437 6.907395 4.773585 5.187333 7.119398 45 H 4.584070 6.830939 6.002448 7.062417 6.641842 46 H 4.598855 5.583471 4.264750 5.810337 3.948704 47 H 2.674809 8.949361 7.732872 9.072825 8.159126 48 H 2.675666 8.055525 6.498022 8.157912 6.177765 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975365 4.812361 0.000000 39 H 3.135353 4.678218 2.401712 0.000000 40 H 4.986886 6.192084 6.023745 4.948128 0.000000 41 H 4.510854 6.278304 4.741085 2.495395 4.297308 42 H 6.247479 7.042235 4.523977 5.261202 4.306518 43 H 6.831424 5.626108 6.641825 8.315989 9.351582 44 H 7.182069 8.308154 3.713296 4.573604 6.813159 45 H 7.950682 6.658844 7.493783 9.290994 11.199999 46 H 5.620722 5.092379 4.207770 5.937769 9.433578 47 H 9.705374 8.495281 8.826155 10.719882 13.288433 48 H 7.922211 7.343375 6.295809 8.002684 11.857121 41 42 43 44 45 41 H 0.000000 42 H 6.049616 0.000000 43 H 10.460689 7.595455 0.000000 44 H 5.553266 4.165320 9.357864 0.000000 45 H 11.635335 9.351972 2.297319 10.328857 0.000000 46 H 8.421685 7.814535 4.764752 7.318260 4.294074 47 H 13.172890 11.222004 4.718018 11.487178 2.455936 48 H 10.455787 9.999480 6.316577 8.894814 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833370 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6011758339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5590369472 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2313 1772. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3342 2933. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000378 -0.000002839 -0.000001843 2 9 0.000000284 -0.000001907 -0.000000390 3 9 -0.000000195 0.000001547 0.000000170 4 8 -0.000000185 0.000001317 0.000000456 5 7 0.000000115 -0.000000713 0.000002632 6 7 0.000000038 -0.000000316 -0.000001280 7 7 0.000000011 0.000000500 0.000003154 8 7 0.000000236 -0.000000767 0.000004592 9 7 -0.000000254 0.000001676 -0.000000148 10 6 0.000000031 0.000000174 0.000000054 11 6 0.000000046 -0.000000349 -0.000001441 12 6 0.000000174 -0.000001165 0.000001164 13 6 -0.000000019 0.000000530 0.000000141 14 6 -0.000000161 0.000000947 -0.000002541 15 6 0.000000154 -0.000000977 -0.000001534 16 6 0.000000007 -0.000000513 -0.000000078 17 6 -0.000000340 0.000001903 0.000000249 18 6 0.000000158 -0.000001205 -0.000001417 19 6 0.000000001 -0.000000209 -0.000000164 20 6 -0.000000338 0.000002285 0.000000414 21 6 0.000000051 -0.000001301 0.000003374 22 6 0.000000361 -0.000002629 -0.000001671 23 6 -0.000000166 0.000001232 0.000000129 24 6 0.000000092 -0.000000612 -0.000001119 25 6 -0.000000034 0.000000418 0.000004511 26 6 0.000000165 -0.000001389 -0.000001475 27 6 -0.000000112 0.000000765 -0.000000534 28 6 0.000000090 -0.000000822 -0.000001196 29 6 -0.000000213 0.000001377 -0.000000310 30 6 -0.000000130 0.000000586 -0.000000650 31 6 -0.000000118 0.000001216 -0.000000418 32 1 0.000000137 -0.000001158 -0.000001806 33 1 0.000000212 -0.000001200 0.000001315 34 1 0.000000292 -0.000002131 0.000000860 35 1 -0.000000282 0.000001777 -0.000002222 36 1 -0.000000231 0.000001416 -0.000002548 37 1 -0.000000121 0.000000584 -0.000003641 38 1 -0.000000206 0.000001486 0.000001545 39 1 -0.000000373 0.000002744 0.000000558 40 1 0.000000153 -0.000001029 -0.000000320 41 1 -0.000000471 0.000003382 0.000000612 42 1 0.000000412 -0.000002361 0.000002928 43 1 0.000000493 -0.000003533 -0.000001799 44 1 -0.000000127 0.000001287 0.000005278 45 1 0.000000339 -0.000002435 -0.000001980 46 1 -0.000000206 0.000001375 -0.000000286 47 1 0.000000203 -0.000001397 -0.000001498 48 1 -0.000000348 0.000002436 0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005278 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000026 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= -5.78D-11 DEPred=-5.36D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-7.27549051D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.02648244D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 -0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 -0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 -0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 -0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A15 1.94445 0.00000 0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 -0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85630 0.00000 0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 -0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87472 -0.00000 0.00000 -0.00000 -0.00000 1.87472 A21 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A23 1.87827 -0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 -0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 -0.00000 0.00000 0.00000 0.00000 2.03128 A30 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18366 0.00000 0.00000 0.00000 0.00000 2.18366 A39 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A40 2.04210 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2.11133 A59 2.25062 -0.00000 0.00000 0.00000 0.00000 2.25062 A60 2.06846 -0.00000 0.00000 -0.00000 -0.00000 2.06846 A61 2.08445 -0.00000 0.00000 -0.00000 -0.00000 2.08445 A62 2.13027 0.00000 0.00000 0.00000 0.00000 2.13027 A63 2.12162 -0.00000 0.00000 0.00000 0.00000 2.12162 A64 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A65 2.07764 0.00000 0.00000 -0.00000 -0.00000 2.07764 A66 2.00330 0.00000 0.00000 0.00000 0.00000 2.00330 A67 2.12356 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A68 2.15632 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A71 2.07443 -0.00000 0.00000 -0.00000 -0.00000 2.07443 A72 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A75 2.08884 -0.00000 0.00000 0.00000 0.00000 2.08884 A76 2.09973 0.00000 0.00000 -0.00000 -0.00000 2.09973 A77 2.09460 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.449522D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708899 2.595360 2 9 0 -3.549895 -0.981852 1.771368 3 9 0 -6.992981 -0.952893 -1.393261 4 8 0 -0.814897 0.231190 -1.270376 5 7 0 -2.111718 2.017694 0.699427 6 7 0 1.553703 -1.055947 0.250851 7 7 0 -1.843995 2.724639 -0.423035 8 7 0 -3.651448 3.571109 0.626993 9 7 0 8.626124 1.001743 -1.667475 10 6 0 -1.512631 -0.224617 -0.138031 11 6 0 -0.879758 -1.584679 0.284822 12 6 0 -1.359970 0.815569 0.999482 13 6 0 -2.998400 -0.432618 -0.467549 14 6 0 -0.817427 -2.562696 -0.892876 15 6 0 0.487346 -1.413745 0.896254 16 6 0 -3.943221 -0.796305 0.490267 17 6 0 -3.470657 -0.255256 -1.767948 18 6 0 2.655981 -0.987371 1.076715 19 6 0 -5.286858 -0.977071 0.213090 20 6 0 -4.810293 -0.426562 -2.099265 21 6 0 -3.195470 2.528532 1.301668 22 6 0 2.413456 -1.305288 2.384414 23 6 0 -5.696584 -0.784502 -1.096937 24 6 0 3.950453 -0.574593 0.500787 25 6 0 -2.794213 3.643730 -0.420085 26 6 0 5.148900 -0.723962 1.209470 27 6 0 3.985163 -0.018184 -0.783522 28 6 0 6.353256 -0.318252 0.657514 29 6 0 5.184380 0.389002 -1.346557 30 6 0 6.374168 0.241667 -0.625166 31 6 0 7.619616 0.661832 -1.202072 32 1 0 -1.533296 -2.001977 1.055950 33 1 0 -0.304784 1.077916 1.097319 34 1 0 -1.724098 0.427694 1.949751 35 1 0 -0.155898 -2.177034 -1.669260 36 1 0 -1.812405 -2.713210 -1.318443 37 1 0 -0.436377 -3.529179 -0.554817 38 1 0 -1.006738 1.179324 -1.369380 39 1 0 -2.756420 0.018032 -2.534813 40 1 0 -5.984387 -1.255935 0.992397 41 1 0 -5.164708 -0.286480 -3.113105 42 1 0 -3.603675 2.118399 2.213978 43 1 0 3.097932 -1.312056 3.219586 44 1 0 -2.863454 4.390509 -1.197690 45 1 0 5.150325 -1.171934 2.196988 46 1 0 3.058050 0.092306 -1.333331 47 1 0 7.277067 -0.438552 1.211726 48 1 0 5.203450 0.821579 -2.340410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446700 0.000000 3 F 8.750545 4.676596 0.000000 4 O 4.602678 4.266602 6.291730 0.000000 5 N 5.071727 3.494952 6.085265 2.958625 0.000000 6 N 2.560235 5.325803 8.703995 3.095338 4.804560 7 N 5.961707 4.632879 6.401378 2.827422 1.353280 8 N 7.155696 4.695674 5.976108 4.775048 2.188404 9 N 9.349482 12.806863 15.743323 9.480734 11.042447 10 C 3.851532 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114940 6.370761 2.391700 3.829715 12 C 3.661872 2.936376 6.370517 2.406420 1.449229 13 C 5.012732 2.370349 4.133316 2.419268 2.855182 14 C 3.921928 4.130817 6.401509 2.819275 5.019023 15 C 1.745798 4.153513 7.836424 3.015946 4.309135 16 C 5.232020 1.352905 3.587928 3.733902 3.364036 17 C 6.248243 3.613997 3.610243 2.745408 3.619524 18 C 2.534929 6.244636 9.960143 4.363568 5.648338 19 C 6.539249 2.333515 2.343459 4.864052 4.391657 20 C 7.395919 4.108375 2.353634 4.133144 4.592316 21 C 5.938549 3.559357 5.814125 4.190503 1.340958 22 C 1.716103 6.003499 10.142784 5.112780 5.861621 23 C 7.494039 3.588090 1.340451 4.989246 4.891879 24 C 3.982462 7.618101 11.112573 5.147316 6.596161 25 C 7.097045 5.173927 6.301243 4.035606 2.088803 26 C 4.707763 8.720738 12.419818 6.529075 7.777750 27 C 4.968323 8.014563 11.034722 4.831127 6.596658 28 C 6.081623 9.987664 13.517783 7.443189 8.781468 29 C 6.286885 9.374874 12.251162 6.001836 7.750596 30 C 6.760763 10.282383 13.442380 7.217967 8.770352 31 C 8.192100 11.674803 14.702784 8.445775 10.007643 32 H 2.776647 2.370475 6.075143 3.303774 4.076694 33 H 3.337942 3.902273 7.420185 2.565762 2.075214 34 H 3.338718 2.313477 6.390843 3.351786 2.059529 35 H 4.386680 4.978514 6.951287 2.528425 5.199197 36 H 4.789365 3.945048 5.471990 3.109151 5.151974 37 H 3.829579 4.646935 7.094313 3.846515 5.928549 38 H 5.213292 4.582862 6.354685 0.972400 2.490744 39 H 6.454326 4.491387 4.493804 2.326747 3.856759 40 H 6.945961 2.570733 2.607769 5.835693 5.079375 41 H 8.348580 5.191265 2.597027 4.752314 5.400496 42 H 5.815976 3.132148 5.825153 4.845571 2.128366 43 H 2.453220 6.811753 11.101075 6.152365 6.676743 44 H 8.044336 6.176469 6.755974 4.637004 3.129602 45 H 4.442048 8.712699 12.664823 7.040969 8.071784 46 H 4.895418 7.379560 10.105407 3.875948 5.879262 47 H 6.783432 10.855022 14.514984 8.490540 9.718276 48 H 7.107694 9.837690 12.361180 6.141175 8.011428 6 7 8 9 10 6 N 0.000000 7 N 5.127504 0.000000 8 N 6.974577 2.255207 0.000000 9 N 7.611387 10.683651 12.751667 0.000000 10 C 3.200741 2.981466 4.423499 10.326544 0.000000 11 C 2.490471 4.472252 5.863574 10.043050 1.558557 12 C 3.542952 2.429482 3.603141 10.337765 1.548945 13 C 4.650406 3.361979 4.201705 11.773987 1.536020 14 C 3.033260 5.406524 6.925694 10.123531 2.553372 15 C 1.296797 4.929695 6.484665 8.868314 2.546307 16 C 5.508259 4.199752 4.379284 12.879335 2.574754 17 C 5.473650 3.651656 4.517687 12.162329 2.547829 18 C 1.379048 6.023127 7.795233 6.865112 4.408484 19 C 6.841120 5.095156 4.850961 14.178269 3.864487 20 C 6.813194 4.640984 4.975618 13.519016 3.842108 21 C 6.042131 2.199896 1.322903 12.284013 3.533343 22 C 2.313750 6.499844 7.978148 7.767718 4.790067 23 C 7.379490 5.254584 5.111346 14.444935 4.328791 24 C 2.457353 6.731568 8.659774 5.389628 5.511430 25 C 6.437506 1.321988 1.355175 11.788137 4.084864 26 C 3.735586 7.966084 9.809844 4.831766 6.814771 27 C 2.838816 6.452294 8.555139 4.833234 5.539405 28 C 4.872912 8.810317 10.734158 3.509115 7.906569 29 C 4.221541 7.463655 9.596487 3.510561 6.832790 30 C 5.068342 8.587444 10.637954 2.595271 7.915574 31 C 6.469702 9.717098 11.783304 1.159827 9.236661 32 H 3.327570 4.962341 5.977446 10.938611 2.141267 33 H 2.953616 2.718886 4.199688 9.349385 2.163695 34 H 3.978872 3.304609 3.917324 10.979114 2.197513 35 H 2.804711 5.331899 7.108642 9.339622 2.827952 36 H 4.066926 5.511166 6.830773 11.085377 2.770619 37 H 3.275118 6.411629 7.883365 10.192948 3.500308 38 H 3.765294 1.996138 4.086641 9.639109 1.934735 39 H 5.243140 3.552161 4.839674 11.457848 2.711171 40 H 7.577116 5.915342 5.373684 15.021288 4.726319 41 H 7.552836 5.227853 5.582050 13.926106 4.710897 42 H 6.366230 3.227668 2.152016 12.879463 3.923537 43 H 3.356132 7.347533 8.724734 7.732912 5.806325 44 H 7.160547 2.101074 2.149842 11.988112 4.924124 45 H 4.091038 8.424269 10.120897 5.633837 7.123532 46 H 2.468031 5.638072 7.807836 5.651741 4.735008 47 H 5.836211 9.791425 11.655546 3.490587 8.895303 48 H 4.853905 7.547479 9.735226 3.492850 7.144980 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526252 2.528755 0.000000 14 C 1.532115 3.909993 3.078113 0.000000 15 C 1.507330 2.897079 3.869495 2.494696 0.000000 16 C 3.169945 3.087171 1.393689 3.847573 4.491769 17 C 3.562862 3.641474 1.394819 3.623487 4.909771 18 C 3.672238 4.402774 5.887659 4.292494 2.217508 19 C 4.449366 4.387758 2.448824 4.869618 5.830851 20 C 4.740697 4.801026 2.438337 4.686301 6.165439 21 C 4.828561 2.528758 3.455050 6.032554 5.410086 22 C 3.915560 4.544757 6.179275 4.770777 2.436449 23 C 5.074579 5.075571 2.792874 5.197094 6.527614 24 C 4.939419 5.511972 7.017435 5.350470 3.585204 25 C 5.612334 3.474294 4.081734 6.530768 6.170853 26 C 6.159588 6.691759 8.323207 6.587705 4.722710 27 C 5.221372 5.696024 7.002981 5.436117 4.123586 28 C 7.352498 7.803610 9.419783 7.672022 5.972102 29 C 6.582598 6.965226 8.270768 6.703733 5.508378 30 C 7.535454 7.923744 9.398113 7.723675 6.301570 31 C 8.916110 9.246806 10.699514 9.037526 7.718825 32 H 1.093567 2.823437 2.632578 2.150535 2.110572 33 H 2.842562 1.091703 3.462093 4.180638 2.622264 34 H 2.744912 1.089057 2.864842 4.224336 3.064512 35 H 2.166401 4.186603 3.544984 1.090471 2.752860 36 H 2.171145 4.246145 2.707712 1.092585 3.447078 37 H 2.163945 4.705921 4.019983 1.092507 2.726524 38 H 3.223697 2.422519 2.716316 3.776984 3.753584 39 H 3.747116 3.882960 2.129605 3.621575 4.933987 40 H 5.163911 5.067191 3.424239 5.653261 6.474371 41 H 5.620678 5.709984 3.422457 5.386040 7.020783 42 H 4.985394 2.864713 3.750284 6.271234 5.563172 43 H 4.950675 5.415583 7.178694 5.814334 3.496194 44 H 6.468057 4.457379 4.879946 7.254392 7.021526 45 H 6.339452 6.911449 8.605119 6.862620 4.847036 46 H 4.575700 5.048170 6.140497 4.718300 3.721258 47 H 8.288942 8.730193 10.411783 8.629147 6.866647 48 H 7.048925 7.364333 8.505937 7.056885 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627964 6.794394 0.000000 19 C 1.383786 2.782825 7.989659 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503147 4.153040 6.830202 4.224708 4.786082 22 C 6.652384 7.277875 1.367467 8.007323 8.547402 23 C 2.365087 2.384347 8.633149 1.386048 1.385025 24 C 7.896795 7.766724 1.475716 9.250550 9.139631 25 C 4.675774 4.180478 7.306991 5.288288 4.842674 26 C 9.120809 9.131345 2.510309 10.486271 10.498652 27 C 8.067669 7.524263 2.483249 9.374597 8.902696 28 C 10.308926 10.119095 3.780646 11.667210 11.499407 29 C 9.385733 8.689206 3.762905 10.674525 10.056103 30 C 10.429290 9.923379 4.269876 11.754468 11.300958 31 C 11.776645 11.142504 5.705296 13.086854 12.509683 32 H 2.753431 3.844320 4.310442 3.981214 4.814147 33 H 4.137565 4.473237 3.609981 5.461309 5.725488 34 H 2.924513 4.163913 4.685050 4.205071 5.162255 35 H 4.573160 3.832831 4.106379 5.595525 4.991236 36 H 3.389150 2.998898 5.355538 4.175116 3.850425 37 H 4.567139 4.625701 4.322657 5.534446 5.580563 38 H 3.998041 2.878849 4.908509 5.047146 4.192688 39 H 3.350037 1.083006 6.583925 3.865787 2.146103 40 H 2.151686 3.865191 8.644953 1.082420 3.409506 41 H 3.838781 2.163384 8.899945 3.399324 1.083099 42 H 3.403229 4.637636 7.079722 4.051987 5.151390 43 H 7.569215 8.314967 2.211930 8.913806 9.571535 44 H 5.560408 4.719854 8.034841 6.055915 5.273253 45 H 9.259945 9.533223 2.740589 10.625847 10.873237 46 H 7.289235 6.552381 2.671270 8.554091 7.922543 47 H 11.249150 11.154624 4.655520 12.615050 12.532640 48 H 9.710401 8.759418 4.630188 10.945413 10.094109 21 22 23 24 25 21 C 0.000000 22 C 6.879721 0.000000 23 C 4.794275 8.841028 0.000000 24 C 7.831667 2.538568 9.780701 0.000000 25 C 2.090242 7.712186 5.337707 8.008294 0.000000 26 C 8.956323 3.033329 11.088178 1.400292 9.210061 27 C 7.899067 3.763338 9.717082 1.400087 7.713730 28 C 9.984852 4.413439 12.185816 2.421514 10.026699 29 C 9.045030 4.946593 10.946908 2.421522 8.666577 30 C 10.025986 5.209403 12.123474 2.794359 9.781375 31 C 11.256969 6.620917 13.394928 4.229802 10.860527 32 H 4.832050 4.222209 4.842533 5.693606 5.970142 33 H 3.240696 3.837331 6.111863 4.603659 3.883706 34 H 2.645461 4.506830 5.150958 5.941768 4.135717 35 H 6.340959 4.877889 5.741593 4.913150 6.511715 36 H 6.021105 5.792348 4.342329 6.410446 6.494742 37 H 6.910498 4.659004 5.957929 5.393344 7.551699 38 H 3.707480 5.653494 5.091708 5.580994 3.188969 39 H 4.605862 7.257933 3.369882 7.385677 4.197521 40 H 4.711253 8.512575 2.161110 9.970304 6.014901 41 H 5.593962 9.417497 2.143793 9.809658 5.321480 42 H 1.080347 6.925067 4.875373 8.200737 3.149627 43 H 7.618099 1.079845 9.810922 2.943215 8.516126 44 H 3.134324 8.550986 5.900637 8.600372 1.080344 45 H 9.173186 2.746518 11.342640 2.161853 9.651703 46 H 7.210057 4.023730 8.801607 2.145956 6.906201 47 H 10.885114 5.077513 13.182004 3.404453 10.989018 48 H 9.312372 5.884862 11.087671 3.404658 8.695677 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805045 6.145932 8.074118 7.524360 8.389760 33 H 5.744738 4.810679 6.817052 6.047979 6.947997 34 H 7.008026 6.345489 8.214009 7.654685 8.499806 35 H 6.208010 4.753268 7.158075 5.933570 7.041449 36 H 7.668586 6.415692 8.736031 7.653726 8.731088 37 H 6.494403 5.650611 7.607819 6.897239 7.785098 38 H 6.940090 5.166849 7.779495 6.241400 7.477354 39 H 8.778627 6.965434 9.658687 8.037779 9.330830 40 H 11.148103 10.201855 12.377756 11.529002 12.553613 41 H 11.191361 9.445585 12.119491 10.520485 11.815855 42 H 9.257193 8.434479 10.368236 9.638368 10.542305 43 H 2.931363 4.299553 4.260163 5.300615 5.284874 44 H 9.805613 8.155468 10.514844 8.988985 10.142698 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261745 3.316127 0.000000 34 H 9.863761 2.595879 1.778730 0.000000 35 H 8.290720 3.058536 4.274438 4.726637 0.000000 36 H 10.018356 2.494293 4.741462 4.533670 1.776111 37 H 9.103984 2.475913 4.896140 4.856740 1.774528 38 H 8.643481 4.034869 2.566637 3.477956 3.475485 39 H 10.481069 4.297679 4.508465 4.620045 3.511440 40 H 13.912671 4.513627 6.141317 4.679872 6.473340 41 H 12.961106 5.788877 6.573287 6.162820 5.545003 42 H 11.821727 4.754471 3.634861 2.541871 6.739247 43 H 6.625173 5.158061 4.668454 5.281210 5.936027 44 H 11.126446 6.907394 4.773587 5.187332 7.119400 45 H 4.584070 6.830940 6.002442 7.062409 6.641846 46 H 4.598855 5.583471 4.264755 5.810339 3.948698 47 H 2.674809 8.949362 7.732867 9.072818 8.159129 48 H 2.675666 8.055525 6.498025 8.157913 6.177761 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975363 4.812361 0.000000 39 H 3.135347 4.678214 2.401712 0.000000 40 H 4.986889 6.192085 6.023743 4.948128 0.000000 41 H 4.510849 6.278299 4.741084 2.495395 4.297308 42 H 6.247487 7.042239 4.523981 5.261216 4.306529 43 H 6.831423 5.626108 6.641829 8.315989 9.351580 44 H 7.182068 8.308155 3.713298 4.573611 6.813152 45 H 7.950686 6.658850 7.493785 9.290995 11.199997 46 H 5.620718 5.092372 4.207779 5.937772 9.433580 47 H 9.705376 8.495285 8.826158 10.719883 13.288431 48 H 7.922207 7.343370 6.295817 8.002688 11.857123 41 42 43 44 45 41 H 0.000000 42 H 6.049635 0.000000 43 H 10.460688 7.595446 0.000000 44 H 5.553271 4.165320 9.357868 0.000000 45 H 11.635335 9.351957 2.297315 10.328856 0.000000 46 H 8.421688 7.814540 4.764753 7.318275 4.294074 47 H 13.172891 11.221990 4.718017 11.487179 2.455936 48 H 10.455790 9.999482 6.316578 8.894830 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833369 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6009594862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5588206143 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1329 231. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3611 233. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000377 -0.000002801 -0.000001843 2 9 0.000000282 -0.000001915 -0.000000398 3 9 -0.000000210 0.000001578 0.000000172 4 8 -0.000000189 0.000001325 0.000000484 5 7 0.000000135 -0.000000800 0.000002726 6 7 0.000000045 -0.000000345 -0.000001259 7 7 0.000000135 0.000000682 0.000003280 8 7 0.000000104 -0.000000876 0.000004471 9 7 -0.000000323 0.000001682 -0.000000156 10 6 0.000000014 0.000000155 0.000000051 11 6 0.000000035 -0.000000330 -0.000001452 12 6 0.000000224 -0.000001170 0.000001169 13 6 -0.000000024 0.000000506 0.000000125 14 6 -0.000000155 0.000000948 -0.000002538 15 6 0.000000159 -0.000001027 -0.000001548 16 6 0.000000029 -0.000000555 -0.000000089 17 6 -0.000000353 0.000001942 0.000000266 18 6 0.000000147 -0.000001214 -0.000001420 19 6 -0.000000006 -0.000000207 -0.000000177 20 6 -0.000000343 0.000002298 0.000000431 21 6 0.000000028 -0.000001287 0.000003272 22 6 0.000000366 -0.000002611 -0.000001680 23 6 -0.000000153 0.000001202 0.000000130 24 6 0.000000105 -0.000000622 -0.000001130 25 6 -0.000000013 0.000000454 0.000004524 26 6 0.000000132 -0.000001422 -0.000001512 27 6 -0.000000132 0.000000794 -0.000000487 28 6 0.000000098 -0.000000896 -0.000001140 29 6 -0.000000304 0.000001425 -0.000000326 30 6 -0.000000193 0.000000560 -0.000000611 31 6 0.000000095 0.000001255 -0.000000468 32 1 0.000000138 -0.000001152 -0.000001809 33 1 0.000000209 -0.000001202 0.000001317 34 1 0.000000292 -0.000002117 0.000000838 35 1 -0.000000280 0.000001776 -0.000002223 36 1 -0.000000234 0.000001414 -0.000002542 37 1 -0.000000118 0.000000580 -0.000003639 38 1 -0.000000194 0.000001484 0.000001537 39 1 -0.000000373 0.000002759 0.000000569 40 1 0.000000159 -0.000001041 -0.000000320 41 1 -0.000000480 0.000003408 0.000000613 42 1 0.000000366 -0.000002412 0.000002907 43 1 0.000000489 -0.000003514 -0.000001796 44 1 -0.000000119 0.000001296 0.000005292 45 1 0.000000350 -0.000002479 -0.000002000 46 1 -0.000000202 0.000001422 -0.000000261 47 1 0.000000225 -0.000001442 -0.000001530 48 1 -0.000000342 0.000002495 0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005292 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000457 RMS 0.000000087 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= 2.00D-11 DEPred=-1.45D-12 R=-1.38D+01 Trust test=-1.38D+01 RLast= 2.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.50111214D-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= 3.02648241D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 -0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 -0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 0.00000 0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 -0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 -0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 -0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 -0.00000 0.00000 0.00000 0.00000 1.87570 A3 2.09721 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A4 1.91070 -0.00000 0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 0.00000 0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 -0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 -0.00000 0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87472 0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 -0.00000 0.00000 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1.20625 -0.00000 0.00000 -0.00001 -0.00001 1.20625 D48 -3.06601 -0.00000 0.00000 -0.00001 -0.00001 -3.06602 D49 0.07039 -0.00000 0.00000 -0.00002 -0.00002 0.07037 D50 1.15480 0.00000 0.00000 -0.00001 -0.00001 1.15479 D51 -1.99198 -0.00000 0.00000 -0.00002 -0.00002 -1.99200 D52 -0.96379 -0.00000 0.00000 -0.00001 -0.00001 -0.96380 D53 2.17261 -0.00000 0.00000 -0.00002 -0.00002 2.17259 D54 1.11837 0.00000 0.00000 -0.00000 -0.00000 1.11837 D55 -0.98361 0.00000 0.00000 -0.00000 -0.00000 -0.98362 D56 -3.07212 0.00000 0.00000 -0.00000 -0.00000 -3.07213 D57 -1.07085 -0.00000 0.00000 -0.00000 -0.00000 -1.07085 D58 3.11035 -0.00000 0.00000 -0.00000 -0.00000 3.11035 D59 1.02184 -0.00000 0.00000 -0.00000 -0.00000 1.02184 D60 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D61 1.05766 -0.00000 0.00000 -0.00000 -0.00000 1.05766 D62 -1.03085 0.00000 0.00000 -0.00000 -0.00000 -1.03085 D63 1.93034 0.00000 0.00000 -0.00001 -0.00001 1.93034 D64 -1.21996 0.00000 0.00000 -0.00000 -0.00000 -1.21996 D65 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-3.13027 D102 0.02489 0.00000 0.00000 0.00000 0.00000 0.02490 D103 0.00963 -0.00000 0.00000 0.00000 0.00000 0.00963 D104 -3.11839 0.00000 0.00000 0.00000 0.00000 -3.11839 D105 3.13232 0.00000 0.00000 -0.00000 -0.00000 3.13231 D106 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00718 D107 -0.00762 -0.00000 0.00000 -0.00000 -0.00000 -0.00762 D108 3.13607 0.00000 0.00000 0.00000 0.00000 3.13607 D109 -0.00514 0.00000 0.00000 0.00000 0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D111 3.12309 -0.00000 0.00000 -0.00000 -0.00000 3.12309 D112 -0.01174 -0.00000 0.00000 -0.00000 -0.00000 -0.01174 D113 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 -0.00000 0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.485074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758890 -1.708881 2.595378 2 9 0 -3.549898 -0.981881 1.771366 3 9 0 -6.992978 -0.952864 -1.393268 4 8 0 -0.814887 0.231179 -1.270359 5 7 0 -2.111715 2.017690 0.699424 6 7 0 1.553704 -1.055957 0.250860 7 7 0 -1.843951 2.724646 -0.423022 8 7 0 -3.651467 3.571080 0.626927 9 7 0 8.626110 1.001760 -1.667495 10 6 0 -1.512628 -0.224625 -0.138018 11 6 0 -0.879758 -1.584686 0.284843 12 6 0 -1.359975 0.815563 0.999494 13 6 0 -2.998396 -0.432623 -0.467543 14 6 0 -0.817430 -2.562710 -0.892850 15 6 0 0.487349 -1.413748 0.896269 16 6 0 -3.943220 -0.796318 0.490267 17 6 0 -3.470650 -0.255240 -1.767940 18 6 0 2.655984 -0.987370 1.076720 19 6 0 -5.286857 -0.977075 0.213084 20 6 0 -4.810286 -0.426535 -2.099261 21 6 0 -3.195504 2.528506 1.301617 22 6 0 2.413462 -1.305271 2.384424 23 6 0 -5.696580 -0.784485 -1.096940 24 6 0 3.950453 -0.574593 0.500785 25 6 0 -2.794184 3.643722 -0.420110 26 6 0 5.148908 -0.724000 1.209446 27 6 0 3.985150 -0.018144 -0.783506 28 6 0 6.353260 -0.318287 0.657486 29 6 0 5.184364 0.389046 -1.346545 30 6 0 6.374160 0.241674 -0.625177 31 6 0 7.619605 0.661843 -1.202088 32 1 0 -1.533294 -2.001978 1.055975 33 1 0 -0.304790 1.077908 1.097344 34 1 0 -1.724118 0.427693 1.949759 35 1 0 -0.155905 -2.177052 -1.669239 36 1 0 -1.812410 -2.713227 -1.318411 37 1 0 -0.436378 -3.529190 -0.554786 38 1 0 -1.006711 1.179316 -1.369359 39 1 0 -2.756411 0.018057 -2.534799 40 1 0 -5.984389 -1.255946 0.992387 41 1 0 -5.164700 -0.286435 -3.113099 42 1 0 -3.603746 2.118362 2.213906 43 1 0 3.097940 -1.312023 3.219594 44 1 0 -2.863400 4.390506 -1.197713 45 1 0 5.150341 -1.172004 2.196949 46 1 0 3.058030 0.092375 -1.333298 47 1 0 7.277079 -0.438617 1.211679 48 1 0 5.203425 0.821656 -2.340385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446705 0.000000 3 F 8.750561 4.676596 0.000000 4 O 4.602665 4.266602 6.291731 0.000000 5 N 5.071721 3.494976 6.085250 2.958620 0.000000 6 N 2.560235 5.325803 8.703996 3.095326 4.804562 7 N 5.961684 4.632918 6.401401 2.827425 1.353280 8 N 7.155700 4.695691 5.976031 4.775021 2.188404 9 N 9.349481 12.806864 15.743305 9.480713 11.042432 10 C 3.851527 2.893035 5.669235 1.405986 2.467427 11 C 2.835342 3.114928 6.370770 2.391699 3.829715 12 C 3.661865 2.936384 6.370507 2.406420 1.449229 13 C 5.012736 2.370349 4.133316 2.419268 2.855179 14 C 3.921931 4.130793 6.401516 2.819279 5.019022 15 C 1.745798 4.153512 7.836433 3.015938 4.309136 16 C 5.232027 1.352905 3.587928 3.733902 3.364045 17 C 6.248250 3.613997 3.610243 2.745409 3.619503 18 C 2.534929 6.244640 9.960145 4.363552 5.648336 19 C 6.539261 2.333515 2.343459 4.864052 4.391659 20 C 7.395930 4.108375 2.353634 4.133145 4.592293 21 C 5.938561 3.559364 5.814047 4.190479 1.340958 22 C 1.716104 6.003506 10.142794 5.112763 5.861615 23 C 7.494053 3.588090 1.340451 4.989247 4.891867 24 C 3.982462 7.618105 11.112570 5.147298 6.596156 25 C 7.097032 5.173961 6.301231 4.035590 2.088803 26 C 4.707765 8.720750 12.419818 6.529061 7.777766 27 C 4.968320 8.014556 11.034709 4.831101 6.596626 28 C 6.081625 9.987674 13.517779 7.443173 8.781479 29 C 6.286882 9.374868 12.251145 6.001811 7.750565 30 C 6.760762 10.282385 13.442368 7.217947 8.770342 31 C 8.192099 11.674804 14.702769 8.445755 10.007631 32 H 2.776649 2.370459 6.075161 3.303775 4.076694 33 H 3.337921 3.902276 7.420178 2.565768 2.075213 34 H 3.338727 2.313481 6.390826 3.351787 2.059530 35 H 4.386684 4.978492 6.951285 2.528426 5.199194 36 H 4.789368 3.945016 5.471998 3.109162 5.151973 37 H 3.829586 4.646910 7.094329 3.846517 5.928548 38 H 5.213269 4.582873 6.354696 0.972400 2.490736 39 H 6.454330 4.491387 4.493804 2.326747 3.856730 40 H 6.945974 2.570733 2.607769 5.835693 5.079382 41 H 8.348592 5.191265 2.597027 4.752314 5.400467 42 H 5.816004 3.132131 5.825034 4.845544 2.128366 43 H 2.453221 6.811763 11.101086 6.152346 6.676732 44 H 8.044317 6.176508 6.755979 4.636991 3.129602 45 H 4.442052 8.712717 12.664829 7.040958 8.071815 46 H 4.895413 7.379545 10.105389 3.875914 5.879206 47 H 6.783434 10.855037 14.514983 8.490527 9.718298 48 H 7.107691 9.837678 12.361156 6.141147 8.011380 6 7 8 9 10 6 N 0.000000 7 N 5.127488 0.000000 8 N 6.974576 2.255207 0.000000 9 N 7.611387 10.683596 12.751654 0.000000 10 C 3.200738 2.981477 4.423478 10.326535 0.000000 11 C 2.490470 4.472257 5.863559 10.043049 1.558557 12 C 3.542960 2.429481 3.603140 10.337765 1.548945 13 C 4.650404 3.362004 4.201667 11.773974 1.536020 14 C 3.033258 5.406535 6.925668 10.123535 2.553372 15 C 1.296797 4.929685 6.484664 8.868314 2.546305 16 C 5.508258 4.199787 4.379265 12.879328 2.574754 17 C 5.473648 3.651667 4.517611 12.162308 2.547829 18 C 1.379047 6.023097 7.795237 6.865112 4.408479 19 C 6.841120 5.095191 4.850926 14.178259 3.864487 20 C 6.813193 4.640998 4.975529 13.518993 3.842108 21 C 6.042139 2.199897 1.322902 12.284020 3.533321 22 C 2.313750 6.499812 7.978156 7.767717 4.790062 23 C 7.379491 5.254609 5.111277 14.444918 4.328791 24 C 2.457352 6.731531 8.659776 5.389628 5.511424 25 C 6.437492 1.321988 1.355175 11.788089 4.084859 26 C 3.735582 7.966065 9.809875 4.831767 6.814770 27 C 2.838820 6.452230 8.555102 4.833233 5.539391 28 C 4.872909 8.810290 10.734183 3.509117 7.906566 29 C 4.221544 7.463588 9.596450 3.510561 6.832776 30 C 5.068342 8.587396 10.637948 2.595271 7.915566 31 C 6.469703 9.717047 11.783295 1.159827 9.236652 32 H 3.327570 4.962350 5.977434 10.938611 2.141268 33 H 2.953627 2.718874 4.199697 9.349391 2.163697 34 H 3.978893 3.304609 3.917327 10.979129 2.197512 35 H 2.804709 5.331904 7.108612 9.339627 2.827950 36 H 4.066925 5.511187 6.830739 11.085381 2.770620 37 H 3.275115 6.411637 7.883342 10.192954 3.500308 38 H 3.765272 1.996139 4.086616 9.639069 1.934736 39 H 5.243138 3.552156 4.839589 11.457821 2.711172 40 H 7.577117 5.915380 5.373664 15.021281 4.726319 41 H 7.552836 5.227858 5.581944 13.926078 4.710898 42 H 6.366249 3.227668 2.152015 12.879497 3.923507 43 H 3.356131 7.347492 8.724742 7.732909 5.806318 44 H 7.160525 2.101074 2.149842 11.988041 4.924122 45 H 4.091031 8.424266 10.120952 5.633839 7.123535 46 H 2.468040 5.637985 7.807767 5.651741 4.734987 47 H 5.836207 9.791408 11.655588 3.490589 8.895304 48 H 4.853910 7.547394 9.735163 3.492849 7.144962 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526254 2.528752 0.000000 14 C 1.532115 3.909994 3.078111 0.000000 15 C 1.507329 2.897084 3.869497 2.494696 0.000000 16 C 3.169941 3.087172 1.393689 3.847560 4.491770 17 C 3.562873 3.641464 1.394819 3.623503 4.909776 18 C 3.672237 4.402779 5.887657 4.292495 2.217508 19 C 4.449367 4.387755 2.448824 4.869611 5.830856 20 C 4.740709 4.801014 2.438337 4.686317 6.165446 21 C 4.828547 2.528758 3.455006 6.032529 5.410091 22 C 3.915560 4.544755 6.179275 4.770780 2.436449 23 C 5.074586 5.075562 2.792875 5.197100 6.527621 24 C 4.939418 5.511977 7.017429 5.350471 3.585203 25 C 5.612329 3.474293 4.081732 6.530761 6.170844 26 C 6.159584 6.691778 8.323205 6.587693 4.722708 27 C 5.221374 5.696009 7.002966 5.436134 4.123587 28 C 7.352495 7.803627 9.419779 7.672013 5.972100 29 C 6.582600 6.965213 8.270752 6.703748 5.508379 30 C 7.535453 7.923747 9.398102 7.723677 6.301569 31 C 8.916110 9.246808 10.699502 9.037529 7.718825 32 H 1.093567 2.823432 2.632586 2.150535 2.110573 33 H 2.842561 1.091703 3.462093 4.180643 2.622264 34 H 2.744915 1.089057 2.864834 4.224336 3.064527 35 H 2.166401 4.186606 3.544977 1.090471 2.752860 36 H 2.171145 4.246145 2.707710 1.092585 3.447078 37 H 2.163945 4.705922 4.019984 1.092507 2.726523 38 H 3.223695 2.422514 2.716326 3.776990 3.753568 39 H 3.747131 3.882947 2.129605 3.621602 4.933992 40 H 5.163909 5.067189 3.424239 5.653248 6.474375 41 H 5.620693 5.709970 3.422457 5.386064 7.020792 42 H 4.985374 2.864714 3.750219 6.271197 5.563184 43 H 4.950676 5.415577 7.178693 5.814339 3.496194 44 H 6.468054 4.457378 4.879953 7.254388 7.021513 45 H 6.339444 6.911479 8.605122 6.862596 4.847031 46 H 4.575706 5.048138 6.140476 4.718333 3.721261 47 H 8.288938 8.730218 10.411782 8.629131 6.866645 48 H 7.048930 7.364309 8.505916 7.056911 6.141200 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627966 6.794391 0.000000 19 C 1.383786 2.782825 7.989662 0.000000 20 C 2.755757 1.390590 8.133055 2.424285 0.000000 21 C 3.503116 4.152967 6.830218 4.224661 4.785996 22 C 6.652389 7.277875 1.367467 8.007331 8.547406 23 C 2.365087 2.384347 8.633151 1.386047 1.385025 24 C 7.896794 7.766715 1.475716 9.250549 9.139623 25 C 4.675792 4.180449 7.306972 5.288300 4.842644 26 C 9.120814 9.131338 2.510309 10.486276 10.498646 27 C 8.067658 7.524246 2.483249 9.374586 8.902679 28 C 10.308928 10.119084 3.780646 11.667212 11.499397 29 C 9.385722 8.689185 3.762904 10.674512 10.056082 30 C 10.429285 9.923362 4.269876 11.754461 11.300941 31 C 11.776639 11.142485 5.705296 13.086846 12.509663 32 H 2.753432 3.844338 4.310442 3.981222 4.814168 33 H 4.137565 4.473232 3.609983 5.461306 5.725481 34 H 2.924506 4.163899 4.685071 4.205059 5.162238 35 H 4.573144 3.832836 4.106380 5.595512 4.991242 36 H 3.389131 2.998922 5.355538 4.175103 3.850448 37 H 4.567129 4.625721 4.322658 5.534443 5.580586 38 H 3.998053 2.878856 4.908479 5.047158 4.192696 39 H 3.350037 1.083006 6.583918 3.865787 2.146103 40 H 2.151686 3.865191 8.644958 1.082420 3.409506 41 H 3.838781 2.163384 8.899943 3.399324 1.083099 42 H 3.403165 4.637542 7.079758 4.051898 5.151276 43 H 7.569222 8.314966 2.211929 8.913816 9.571538 44 H 5.560434 4.719838 8.034811 6.055941 5.273238 45 H 9.259955 9.533220 2.740588 10.625857 10.873235 46 H 7.289216 6.552359 2.671269 8.554073 7.922523 47 H 11.249156 11.154615 4.655520 12.615056 12.532632 48 H 9.710384 8.759393 4.630188 10.945394 10.094083 21 22 23 24 25 21 C 0.000000 22 C 6.879740 0.000000 23 C 4.794201 8.841035 0.000000 24 C 7.831683 2.538568 9.780697 0.000000 25 C 2.090242 7.712167 5.337698 8.008268 0.000000 26 C 8.956367 3.033333 11.088178 1.400292 9.210057 27 C 7.899048 3.763333 9.717069 1.400087 7.713669 28 C 9.984891 4.413441 12.185812 2.421514 10.026687 29 C 9.045013 4.946589 10.946892 2.421522 8.666512 30 C 10.025997 5.209401 12.123463 2.794358 9.781335 31 C 11.256979 6.620916 13.394914 4.229802 10.860483 32 H 4.832036 4.222211 4.842550 5.693606 5.970142 33 H 3.240709 3.837318 6.111857 4.603665 3.883703 34 H 2.645465 4.506846 5.150942 5.941789 4.135718 35 H 6.340933 4.877892 5.741590 4.913151 6.511701 36 H 6.021069 5.792351 4.342335 6.410446 6.494738 37 H 6.910477 4.659009 5.957941 5.393345 7.551692 38 H 3.707458 5.653463 5.091719 5.580959 3.188954 39 H 4.605785 7.257930 3.369883 7.385664 4.197474 40 H 4.711219 8.512586 2.161110 9.970306 6.014923 41 H 5.593867 9.417501 2.143793 9.809648 5.321435 42 H 1.080347 6.925109 4.875261 8.200775 3.149627 43 H 7.618119 1.079845 9.810930 2.943213 8.516101 44 H 3.134324 8.550956 5.900644 8.600331 1.080344 45 H 9.173251 2.746527 11.342645 2.161852 9.651720 46 H 7.210008 4.023722 8.801588 2.145956 6.906112 47 H 10.885170 5.077518 13.182003 3.404453 10.989020 48 H 9.312332 5.884856 11.087649 3.404658 8.695588 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408239 2.408307 1.399720 1.399180 0.000000 31 C 3.720269 3.721136 2.454037 2.454727 1.435444 32 H 6.805043 6.145935 8.074116 7.524363 8.389761 33 H 5.744759 4.810667 6.817072 6.047970 6.948003 34 H 7.008062 6.345490 8.214042 7.654687 8.499824 35 H 6.207997 4.753288 7.158065 5.933588 7.041452 36 H 7.668574 6.415707 8.736022 7.653740 8.731091 37 H 6.494384 5.650635 7.607805 6.897261 7.785102 38 H 6.940064 5.166799 7.779466 6.241350 7.477315 39 H 8.778616 6.965413 9.658671 8.037754 9.330809 40 H 11.148111 10.201846 12.377761 11.528992 12.553610 41 H 11.191352 9.445567 12.119477 10.520462 11.815835 42 H 9.257262 8.434481 10.368301 9.638372 10.542341 43 H 2.931371 4.299544 4.260167 5.300607 5.284871 44 H 9.805593 8.155390 10.514814 8.988900 10.142639 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261752 3.316117 0.000000 34 H 9.863778 2.595874 1.778730 0.000000 35 H 8.290725 3.058536 4.274449 4.726640 0.000000 36 H 10.018360 2.494292 4.741466 4.533664 1.776112 37 H 9.103990 2.475914 4.896142 4.856741 1.774527 38 H 8.643442 4.034869 2.566632 3.477952 3.475487 39 H 10.481045 4.297699 4.508459 4.620032 3.511457 40 H 13.912667 4.513630 6.141314 4.679863 6.473324 41 H 12.961082 5.788901 6.573278 6.162801 5.545015 42 H 11.821762 4.754448 3.634881 2.541877 6.739213 43 H 6.625169 5.158063 4.668435 5.281224 5.936031 44 H 11.126380 6.907398 4.773581 5.187333 7.119388 45 H 4.584071 6.830934 6.002474 7.062458 6.641820 46 H 4.598856 5.583476 4.264723 5.810322 3.948738 47 H 2.674809 8.949359 7.732895 9.072861 8.159111 48 H 2.675666 8.055529 6.498006 8.157903 6.177791 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975379 4.812364 0.000000 39 H 3.135386 4.678244 2.401714 0.000000 40 H 4.986870 6.192076 6.023755 4.948128 0.000000 41 H 4.510883 6.278332 4.741090 2.495396 4.297308 42 H 6.247431 7.042209 4.523956 5.261127 4.306452 43 H 6.831428 5.626116 6.641793 8.315984 9.351594 44 H 7.182073 8.308151 3.713286 4.573572 6.813188 45 H 7.950662 6.658814 7.493768 9.290986 11.200011 46 H 5.620748 5.092417 4.207714 5.937748 9.433564 47 H 9.705361 8.495262 8.826134 10.719869 13.288441 48 H 7.922232 7.343406 6.295760 8.002659 11.857107 41 42 43 44 45 41 H 0.000000 42 H 6.049513 0.000000 43 H 10.460691 7.595495 0.000000 44 H 5.553239 4.165320 9.357831 0.000000 45 H 11.635331 9.352050 2.297337 10.328857 0.000000 46 H 8.421667 7.814508 4.764741 7.318172 4.294074 47 H 13.172879 11.222074 4.718026 11.487163 2.455937 48 H 10.455762 9.999463 6.316567 8.894720 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479676 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833376 0.0627955 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6025883224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5604493382 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000002 0.000001 -0.000002 Rot= 1.000000 0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3027. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3047 1939. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3027. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3122 594. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.95D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000452 -0.000002930 -0.000001854 2 9 0.000000239 -0.000001921 -0.000000436 3 9 -0.000000214 0.000001488 0.000000142 4 8 -0.000000236 0.000001384 0.000000472 5 7 0.000000263 -0.000000793 0.000002432 6 7 0.000000077 -0.000000351 -0.000001367 7 7 -0.000000201 0.000000206 0.000003452 8 7 0.000000140 -0.000000341 0.000004592 9 7 -0.000000067 0.000001680 -0.000000193 10 6 0.000000033 0.000000075 0.000000100 11 6 0.000000084 -0.000000500 -0.000001605 12 6 0.000000091 -0.000000972 0.000001343 13 6 -0.000000060 0.000000510 0.000000091 14 6 -0.000000216 0.000000952 -0.000002520 15 6 0.000000007 -0.000000713 -0.000001359 16 6 0.000000080 -0.000000517 -0.000000163 17 6 -0.000000216 0.000001922 0.000000453 18 6 0.000000167 -0.000001222 -0.000001310 19 6 0.000000092 -0.000000207 -0.000000069 20 6 -0.000000306 0.000002301 0.000000349 21 6 0.000000421 -0.000001405 0.000003281 22 6 0.000000385 -0.000002572 -0.000001730 23 6 -0.000000206 0.000001295 0.000000137 24 6 0.000000055 -0.000000571 -0.000001079 25 6 -0.000000104 0.000000429 0.000004436 26 6 0.000000242 -0.000001402 -0.000001468 27 6 -0.000000095 0.000000824 -0.000000579 28 6 0.000000159 -0.000000665 -0.000001391 29 6 -0.000000039 0.000001366 -0.000000282 30 6 0.000000046 0.000000586 -0.000000630 31 6 -0.000000705 0.000001100 -0.000000218 32 1 0.000000146 -0.000001122 -0.000001877 33 1 0.000000107 -0.000001160 0.000001294 34 1 0.000000329 -0.000002123 0.000000872 35 1 -0.000000275 0.000001789 -0.000002249 36 1 -0.000000235 0.000001417 -0.000002575 37 1 -0.000000126 0.000000579 -0.000003648 38 1 -0.000000175 0.000001425 0.000001525 39 1 -0.000000432 0.000002680 0.000000500 40 1 0.000000131 -0.000001037 -0.000000324 41 1 -0.000000473 0.000003354 0.000000571 42 1 0.000000399 -0.000002384 0.000002985 43 1 0.000000515 -0.000003607 -0.000001822 44 1 -0.000000152 0.000001295 0.000005286 45 1 0.000000311 -0.000002464 -0.000001939 46 1 -0.000000196 0.000001346 -0.000000312 47 1 0.000000130 -0.000001407 -0.000001497 48 1 -0.000000372 0.000002382 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005286 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000384 RMS 0.000000083 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 5.28D-11 DEPred=-5.49D-11 R=-9.62D-01 Trust test=-9.62D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.24611902D-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= 3.02648261D-03 Quartic linear search produced a step of -0.77333. 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 3.29908 0.00000 -0.00000 0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 -0.00000 0.00000 0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 0.00000 2.65693 R6 1.83757 -0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 -0.00000 0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 0.00000 -0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 -0.00000 0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 -0.00000 0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 0.00000 0.00000 2.63369 R25 2.63583 -0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 0.00000 -0.00000 0.00000 2.04658 R32 2.58414 -0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 0.00000 0.00000 -0.00000 0.00000 2.61925 R35 2.04548 0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 -0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 -0.00000 0.00000 -0.00000 0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 -0.00000 -0.00000 0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 0.00000 -0.00000 2.61830 R44 2.04917 0.00000 -0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 0.00000 -0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 -0.00000 0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 -0.00000 0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 -0.00000 0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 -0.00000 0.00000 -0.00000 2.71260 A1 1.56136 0.00000 -0.00000 0.00000 -0.00000 1.56136 A2 1.87570 0.00000 -0.00000 -0.00000 -0.00000 1.87569 A3 2.09720 0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 -0.00000 0.00000 -0.00000 0.00000 1.91070 A5 2.26821 0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 -0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 -0.00000 -0.00000 0.00000 -0.00000 1.90163 A11 1.92960 -0.00000 -0.00000 0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 -0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 -0.00000 0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 -0.00000 0.00000 1.92177 A15 1.94445 -0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 -0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85630 0.00000 -0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 0.00000 -0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 -0.00000 0.00000 -0.00000 1.87472 A21 1.93250 0.00000 0.00000 -0.00000 0.00000 1.93250 A22 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A23 1.87827 -0.00000 -0.00000 0.00000 -0.00000 1.87827 A24 1.89912 -0.00000 -0.00000 0.00000 -0.00000 1.89912 A25 1.94837 0.00000 0.00000 -0.00000 0.00000 1.94837 A26 1.90769 0.00000 -0.00000 0.00000 -0.00000 1.90769 A27 2.14558 0.00000 0.00000 -0.00000 0.00000 2.14558 A28 2.10632 -0.00000 -0.00000 0.00000 -0.00000 2.10632 A29 2.03128 -0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 -0.00000 -0.00000 0.00000 0.00000 1.92431 A31 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 -0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 -0.00000 -0.00000 0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 -0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 -0.00000 -0.00000 0.00000 0.00000 2.11377 A38 2.18366 0.00000 0.00000 -0.00000 -0.00000 2.18366 A39 2.08228 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0.00000 1.92114 A58 2.11133 -0.00000 -0.00000 -0.00000 -0.00000 2.11133 A59 2.25062 -0.00000 0.00000 0.00000 0.00000 2.25062 A60 2.06846 0.00000 -0.00000 -0.00000 -0.00000 2.06846 A61 2.08445 -0.00000 -0.00000 0.00000 0.00000 2.08445 A62 2.13027 -0.00000 0.00000 0.00000 0.00000 2.13027 A63 2.12162 -0.00000 0.00000 0.00000 0.00000 2.12162 A64 2.08392 0.00000 0.00000 -0.00000 0.00000 2.08392 A65 2.07764 0.00000 -0.00000 -0.00000 -0.00000 2.07764 A66 2.00330 0.00000 -0.00000 -0.00000 -0.00000 2.00330 A67 2.12355 0.00000 0.00000 -0.00000 0.00000 2.12355 A68 2.15632 -0.00000 -0.00000 0.00000 0.00000 2.15632 A69 2.10725 -0.00000 0.00000 -0.00000 0.00000 2.10725 A70 2.10143 -0.00000 0.00000 0.00000 0.00000 2.10143 A71 2.07443 0.00000 -0.00000 -0.00000 -0.00000 2.07443 A72 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.09931 0.00000 -0.00000 -0.00000 -0.00000 2.09931 A75 2.08884 0.00000 0.00000 -0.00000 0.00000 2.08884 A76 2.09973 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-0.00000 0.01047 D10 -1.02961 0.00000 0.00002 0.00000 0.00002 -1.02959 D11 1.05560 0.00000 0.00002 0.00000 0.00002 1.05563 D12 3.11980 0.00000 0.00002 0.00000 0.00002 3.11982 D13 1.97006 0.00000 0.00004 0.00001 0.00005 1.97010 D14 -2.22791 0.00000 0.00004 0.00001 0.00005 -2.22787 D15 -0.16371 0.00000 0.00004 0.00001 0.00005 -0.16367 D16 -0.01670 -0.00000 0.00000 0.00000 0.00000 -0.01669 D17 3.13073 0.00000 0.00000 -0.00000 -0.00000 3.13073 D18 -3.02820 -0.00000 -0.00002 -0.00000 -0.00002 -3.02822 D19 0.11922 -0.00000 -0.00002 -0.00001 -0.00002 0.11920 D20 -0.00615 -0.00000 -0.00000 0.00000 -0.00000 -0.00615 D21 -3.13959 -0.00000 0.00000 0.00000 0.00001 -3.13959 D22 0.00176 0.00000 0.00000 -0.00000 0.00000 0.00176 D23 -3.12652 0.00000 -0.00000 -0.00000 -0.00000 -3.12652 D24 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D25 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D26 0.01477 0.00000 -0.00000 -0.00000 -0.00000 0.01477 D27 -3.13296 -0.00000 0.00000 0.00000 0.00000 -3.13295 D28 -0.00840 -0.00000 -0.00000 0.00000 -0.00000 -0.00840 D29 3.13876 -0.00000 -0.00000 0.00000 -0.00000 3.13876 D30 -0.91473 0.00000 0.00001 -0.00000 0.00001 -0.91472 D31 1.25521 0.00000 0.00001 -0.00000 0.00001 1.25522 D32 -2.98206 0.00000 0.00001 -0.00000 0.00001 -2.98205 D33 -2.98532 0.00000 0.00001 -0.00000 0.00001 -2.98532 D34 -0.81538 0.00000 0.00001 -0.00000 0.00001 -0.81537 D35 1.23053 0.00000 0.00001 -0.00000 0.00001 1.23054 D36 1.18116 -0.00000 0.00001 -0.00000 0.00000 1.18117 D37 -2.93208 0.00000 0.00001 -0.00000 0.00001 -2.93207 D38 -0.88617 -0.00000 0.00001 -0.00000 0.00001 -0.88616 D39 1.23295 -0.00000 0.00001 -0.00000 0.00001 1.23296 D40 -0.85108 0.00000 0.00001 -0.00000 0.00000 -0.85107 D41 -2.95796 0.00000 0.00001 -0.00000 0.00000 -2.95795 D42 -2.99576 -0.00000 0.00001 0.00000 0.00001 -2.99575 D43 1.20340 0.00000 0.00001 -0.00000 0.00000 1.20340 D44 -0.90348 0.00000 0.00001 -0.00000 0.00001 -0.90348 D45 -0.88603 -0.00000 0.00000 -0.00000 0.00000 -0.88602 D46 -2.97006 0.00000 0.00000 -0.00000 0.00000 -2.97005 D47 1.20625 0.00000 0.00001 -0.00000 0.00000 1.20625 D48 -3.06602 -0.00000 0.00001 0.00000 0.00001 -3.06601 D49 0.07037 0.00000 0.00001 0.00000 0.00001 0.07039 D50 1.15479 0.00000 0.00001 0.00000 0.00001 1.15480 D51 -1.99200 0.00000 0.00002 0.00000 0.00002 -1.99199 D52 -0.96380 -0.00000 0.00001 0.00000 0.00001 -0.96379 D53 2.17259 0.00000 0.00002 0.00000 0.00002 2.17261 D54 1.11837 0.00000 0.00000 0.00000 0.00000 1.11837 D55 -0.98362 0.00000 0.00000 0.00000 0.00000 -0.98361 D56 -3.07213 0.00000 0.00000 0.00000 0.00000 -3.07212 D57 -1.07085 -0.00000 0.00000 0.00000 0.00000 -1.07085 D58 3.11035 0.00000 0.00000 0.00000 0.00000 3.11036 D59 1.02184 0.00000 0.00000 0.00000 0.00000 1.02185 D60 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12354 D61 1.05766 -0.00000 0.00000 0.00000 0.00000 1.05766 D62 -1.03085 -0.00000 0.00000 0.00000 0.00000 -1.03085 D63 1.93034 0.00000 0.00001 0.00000 0.00001 1.93035 D64 -1.21996 -0.00000 0.00000 0.00000 0.00000 -1.21996 D65 -2.17244 0.00000 0.00001 0.00000 0.00001 -2.17243 D66 0.96045 -0.00000 0.00000 0.00000 0.00000 0.96045 D67 -0.10456 0.00000 0.00001 0.00000 0.00001 -0.10455 D68 3.02833 0.00000 0.00000 0.00000 0.00000 3.02833 D69 -0.00323 0.00000 0.00000 -0.00000 0.00000 -0.00323 D70 3.13198 0.00000 0.00001 -0.00000 0.00000 3.13198 D71 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D72 -0.00463 -0.00000 -0.00000 -0.00000 -0.00000 -0.00463 D73 -3.13399 -0.00000 -0.00001 0.00000 -0.00000 -3.13400 D74 0.01524 -0.00000 -0.00000 0.00000 -0.00000 0.01524 D75 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13122 0.00000 0.00000 0.00000 0.00000 -3.13122 D77 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D78 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00162 D79 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D80 -3.13696 -0.00000 -0.00000 0.00000 -0.00000 -3.13696 D81 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00060 D82 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D83 3.13442 -0.00000 -0.00000 0.00000 -0.00000 3.13442 D84 -0.00711 -0.00000 -0.00000 0.00000 0.00000 -0.00711 D85 0.00341 0.00000 -0.00000 -0.00000 -0.00000 0.00341 D86 -3.12310 -0.00000 -0.00000 -0.00000 -0.00001 -3.12311 D87 3.13050 0.00000 0.00000 0.00000 0.00000 3.13051 D88 0.00399 -0.00000 -0.00000 0.00000 -0.00000 0.00399 D89 -2.92811 -0.00000 -0.00003 -0.00000 -0.00004 -2.92815 D90 0.21518 -0.00000 -0.00004 -0.00000 -0.00004 0.21515 D91 0.22851 -0.00000 -0.00004 -0.00000 -0.00004 0.22846 D92 -2.91139 -0.00000 -0.00004 -0.00000 -0.00004 -2.91143 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00069 -0.00000 -0.00000 0.00000 0.00000 0.00069 D95 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 D96 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D97 3.13973 0.00000 0.00000 -0.00000 0.00000 3.13973 D98 -0.00241 -0.00000 -0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00193 0.00000 0.00000 -0.00000 0.00000 -0.00193 D100 3.13912 -0.00000 -0.00000 -0.00000 -0.00000 3.13912 D101 -3.13027 0.00000 -0.00000 -0.00000 -0.00000 -3.13027 D102 0.02490 -0.00000 -0.00000 -0.00000 -0.00000 0.02489 D103 0.00963 0.00000 -0.00000 -0.00000 -0.00000 0.00963 D104 -3.11839 -0.00000 -0.00000 0.00000 -0.00000 -3.11839 D105 3.13231 0.00000 0.00000 -0.00000 0.00000 3.13232 D106 -0.00718 -0.00000 0.00000 0.00000 0.00000 -0.00718 D107 -0.00762 0.00000 0.00000 -0.00000 0.00000 -0.00762 D108 3.13607 -0.00000 -0.00000 0.00000 0.00000 3.13607 D109 -0.00514 -0.00000 -0.00000 0.00000 0.00000 -0.00514 D110 -3.13997 -0.00000 -0.00000 0.00000 0.00000 -3.13997 D111 3.12309 -0.00000 0.00000 0.00000 0.00000 3.12309 D112 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D113 0.00116 -0.00000 -0.00000 0.00000 -0.00000 0.00116 D114 -3.13859 -0.00000 -0.00000 0.00000 -0.00000 -3.13859 D115 3.14063 0.00000 0.00000 -0.00000 0.00000 3.14063 D116 0.00088 0.00000 -0.00000 -0.00000 -0.00000 0.00088 D117 -0.00146 0.00000 0.00000 -0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 0.00000 -0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 -0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 -0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.917057D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758888 -1.708897 2.595366 2 9 0 -3.549898 -0.981860 1.771366 3 9 0 -6.992978 -0.952886 -1.393269 4 8 0 -0.814892 0.231190 -1.270368 5 7 0 -2.111723 2.017693 0.699427 6 7 0 1.553703 -1.055946 0.250856 7 7 0 -1.843989 2.724640 -0.423031 8 7 0 -3.651456 3.571104 0.626978 9 7 0 8.626120 1.001744 -1.667485 10 6 0 -1.512630 -0.224618 -0.138026 11 6 0 -0.879757 -1.584679 0.284830 12 6 0 -1.359975 0.815569 0.999488 13 6 0 -2.998398 -0.432619 -0.467548 14 6 0 -0.817426 -2.562698 -0.892866 15 6 0 0.487347 -1.413743 0.896261 16 6 0 -3.943222 -0.796308 0.490266 17 6 0 -3.470652 -0.255253 -1.767947 18 6 0 2.655983 -0.987370 1.076718 19 6 0 -5.286858 -0.977073 0.213084 20 6 0 -4.810288 -0.426556 -2.099267 21 6 0 -3.195482 2.528527 1.301657 22 6 0 2.413461 -1.305287 2.384417 23 6 0 -5.696581 -0.784498 -1.096942 24 6 0 3.950454 -0.574593 0.500786 25 6 0 -2.794209 3.643729 -0.420090 26 6 0 5.148904 -0.723972 1.209463 27 6 0 3.985160 -0.018175 -0.783518 28 6 0 6.353258 -0.318262 0.657505 29 6 0 5.184376 0.389011 -1.346556 30 6 0 6.374166 0.241667 -0.625172 31 6 0 7.619613 0.661832 -1.202080 32 1 0 -1.533295 -2.001975 1.055959 33 1 0 -0.304790 1.077917 1.097332 34 1 0 -1.724109 0.427694 1.949754 35 1 0 -0.155897 -2.177038 -1.669251 36 1 0 -1.812404 -2.713212 -1.318433 37 1 0 -0.436377 -3.529180 -0.554805 38 1 0 -1.006733 1.179324 -1.369373 39 1 0 -2.756414 0.018038 -2.534809 40 1 0 -5.984389 -1.255939 0.992389 41 1 0 -5.164701 -0.286470 -3.113107 42 1 0 -3.603697 2.118391 2.213961 43 1 0 3.097938 -1.312055 3.219587 44 1 0 -2.863443 4.390509 -1.197695 45 1 0 5.150332 -1.171950 2.196978 46 1 0 3.058045 0.092322 -1.333323 47 1 0 7.277072 -0.438570 1.211711 48 1 0 5.203442 0.821596 -2.340406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446706 0.000000 3 F 8.750553 4.676596 0.000000 4 O 4.602675 4.266602 6.291731 0.000000 5 N 5.071732 3.494957 6.085258 2.958623 0.000000 6 N 2.560235 5.325804 8.703995 3.095333 4.804562 7 N 5.961706 4.632888 6.401379 2.827422 1.353280 8 N 7.155704 4.695681 5.976089 4.775043 2.188404 9 N 9.349482 12.806866 15.743315 9.480726 11.042449 10 C 3.851533 2.893036 5.669235 1.405986 2.467427 11 C 2.835343 3.114937 6.370764 2.391699 3.829715 12 C 3.661876 2.936377 6.370513 2.406420 1.449229 13 C 5.012736 2.370349 4.133316 2.419268 2.855180 14 C 3.921927 4.130810 6.401510 2.819277 5.019022 15 C 1.745798 4.153515 7.836427 3.015943 4.309137 16 C 5.232027 1.352905 3.587928 3.733902 3.364036 17 C 6.248247 3.613997 3.610243 2.745409 3.619517 18 C 2.534929 6.244641 9.960144 4.363563 5.648343 19 C 6.539256 2.333515 2.343459 4.864052 4.391655 20 C 7.395924 4.108375 2.353634 4.133145 4.592308 21 C 5.938559 3.559361 5.814106 4.190498 1.340958 22 C 1.716104 6.003506 10.142790 5.112776 5.861628 23 C 7.494047 3.588090 1.340451 4.989247 4.891873 24 C 3.982462 7.618105 11.112572 5.147310 6.596165 25 C 7.097047 5.173936 6.301238 4.035602 2.088803 26 C 4.707764 8.720745 12.419819 6.529070 7.777760 27 C 4.968323 8.014563 11.034717 4.831118 6.596655 28 C 6.081624 9.987670 13.517782 7.443183 8.781477 29 C 6.286884 9.374874 12.251155 6.001827 7.750594 30 C 6.760763 10.282386 13.442375 7.217960 8.770356 31 C 8.192100 11.674806 14.702777 8.445768 10.007646 32 H 2.776648 2.370471 6.075149 3.303774 4.076693 33 H 3.337941 3.902273 7.420182 2.565766 2.075214 34 H 3.338729 2.313476 6.390835 3.351786 2.059529 35 H 4.386678 4.978508 6.951287 2.528427 5.199197 36 H 4.789365 3.945038 5.471991 3.109155 5.151972 37 H 3.829578 4.646927 7.094317 3.846516 5.928548 38 H 5.213290 4.582865 6.354685 0.972400 2.490742 39 H 6.454328 4.491387 4.493804 2.326747 3.856751 40 H 6.945969 2.570733 2.607769 5.835693 5.079374 41 H 8.348585 5.191265 2.597027 4.752315 5.400486 42 H 5.815991 3.132147 5.825125 4.845566 2.128366 43 H 2.453221 6.811762 11.101082 6.152361 6.676751 44 H 8.044336 6.176479 6.755973 4.637001 3.129602 45 H 4.442050 8.712708 12.664826 7.040965 8.071798 46 H 4.895417 7.379557 10.105399 3.875937 5.879253 47 H 6.783433 10.855030 14.514984 8.490535 9.718289 48 H 7.107694 9.837688 12.361169 6.141166 8.011421 6 7 8 9 10 6 N 0.000000 7 N 5.127501 0.000000 8 N 6.974578 2.255207 0.000000 9 N 7.611386 10.683642 12.751668 0.000000 10 C 3.200739 2.981468 4.423495 10.326541 0.000000 11 C 2.490471 4.472252 5.863572 10.043049 1.558557 12 C 3.542956 2.429482 3.603141 10.337771 1.548945 13 C 4.650405 3.361983 4.201698 11.773983 1.536020 14 C 3.033259 5.406526 6.925690 10.123529 2.553372 15 C 1.296797 4.929693 6.484667 8.868314 2.546306 16 C 5.508259 4.199758 4.379281 12.879333 2.574754 17 C 5.473648 3.651657 4.517672 12.162320 2.547829 18 C 1.379047 6.023123 7.795239 6.865112 4.408484 19 C 6.841120 5.095161 4.850954 14.178265 3.864488 20 C 6.813192 4.640984 4.975598 13.519006 3.842108 21 C 6.042135 2.199896 1.322903 12.284020 3.533339 22 C 2.313750 6.499843 7.978158 7.767718 4.790068 23 C 7.379490 5.254586 5.111330 14.444928 4.328791 24 C 2.457352 6.731564 8.659779 5.389628 5.511429 25 C 6.437503 1.321988 1.355175 11.788129 4.084864 26 C 3.735586 7.966084 9.809857 4.831766 6.814771 27 C 2.838816 6.452283 8.555135 4.833234 5.539401 28 C 4.872912 8.810316 10.734170 3.509116 7.906569 29 C 4.221541 7.463643 9.596482 3.510561 6.832786 30 C 5.068341 8.587438 10.637957 2.595271 7.915572 31 C 6.469702 9.717091 11.783307 1.159827 9.236658 32 H 3.327570 4.962342 5.977444 10.938610 2.141267 33 H 2.953623 2.718885 4.199689 9.349394 2.163697 34 H 3.978881 3.304609 3.917324 10.979126 2.197512 35 H 2.804709 5.331901 7.108638 9.339619 2.827953 36 H 4.066925 5.511169 6.830766 11.085374 2.770618 37 H 3.275118 6.411630 7.883361 10.192948 3.500308 38 H 3.765289 1.996137 4.086636 9.639100 1.934735 39 H 5.243137 3.552158 4.839657 11.457836 2.711172 40 H 7.577117 5.915348 5.373680 15.021286 4.726319 41 H 7.552834 5.227851 5.582026 13.926093 4.710898 42 H 6.366237 3.227668 2.152016 12.879478 3.923531 43 H 3.356132 7.347531 8.724746 7.732913 5.806326 44 H 7.160541 2.101074 2.149842 11.988098 4.924124 45 H 4.091037 8.424273 10.120916 5.633838 7.123534 46 H 2.468032 5.638055 7.807823 5.651741 4.735002 47 H 5.836210 9.791426 11.655562 3.490588 8.895304 48 H 4.853905 7.547463 9.735214 3.492850 7.144975 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909994 3.078112 0.000000 15 C 1.507329 2.897082 3.869496 2.494696 0.000000 16 C 3.169944 3.087170 1.393689 3.847569 4.491770 17 C 3.562864 3.641471 1.394819 3.623490 4.909772 18 C 3.672237 4.402780 5.887660 4.292493 2.217508 19 C 4.449367 4.387756 2.448824 4.869616 5.830854 20 C 4.740700 4.801022 2.438337 4.686305 6.165441 21 C 4.828559 2.528759 3.455042 6.032550 5.410090 22 C 3.915560 4.544763 6.179277 4.770775 2.436449 23 C 5.074581 5.075567 2.792875 5.197095 6.527617 24 C 4.939419 5.511979 7.017434 5.350468 3.585203 25 C 5.612333 3.474294 4.081734 6.530767 6.170852 26 C 6.159587 6.691769 8.323207 6.587700 4.722710 27 C 5.221371 5.696025 7.002976 5.436118 4.123586 28 C 7.352497 7.803620 9.419782 7.672018 5.972101 29 C 6.582597 6.965228 8.270763 6.703734 5.508378 30 C 7.535453 7.923750 9.398109 7.723672 6.301569 31 C 8.916109 9.246812 10.699510 9.037523 7.718825 32 H 1.093567 2.823435 2.632580 2.150535 2.110573 33 H 2.842563 1.091703 3.462094 4.180642 2.622266 34 H 2.744913 1.089057 2.864838 4.224335 3.064519 35 H 2.166401 4.186605 3.544982 1.090471 2.752859 36 H 2.171145 4.246145 2.707710 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726524 38 H 3.223697 2.422519 2.716317 3.776986 3.753581 39 H 3.747120 3.882957 2.129605 3.621581 4.933987 40 H 5.163911 5.067189 3.424239 5.653257 6.474374 41 H 5.620682 5.709980 3.422457 5.386045 7.020785 42 H 4.985391 2.864713 3.750271 6.271227 5.563178 43 H 4.950675 5.415590 7.178697 5.814332 3.496194 44 H 6.468057 4.457379 4.879948 7.254391 7.021523 45 H 6.339450 6.911462 8.605121 6.862613 4.847036 46 H 4.575700 5.048167 6.140491 4.718305 3.721258 47 H 8.288941 8.730205 10.411783 8.629141 6.866647 48 H 7.048925 7.364331 8.505929 7.056888 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627966 6.794393 0.000000 19 C 1.383786 2.782825 7.989662 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503141 4.153025 6.830211 4.224698 4.786062 22 C 6.652389 7.277876 1.367467 8.007329 8.547405 23 C 2.365087 2.384347 8.633151 1.386047 1.385025 24 C 7.896796 7.766721 1.475716 9.250551 9.139627 25 C 4.675778 4.180472 7.306991 5.288290 4.842666 26 C 9.120812 9.131342 2.510309 10.486274 10.498649 27 C 8.067667 7.524256 2.483249 9.374594 8.902688 28 C 10.308928 10.119091 3.780646 11.667212 11.499403 29 C 9.385730 8.689197 3.762904 10.674521 10.056094 30 C 10.429290 9.923372 4.269876 11.754466 11.300950 31 C 11.776644 11.142496 5.705296 13.086851 12.509674 32 H 2.753432 3.844325 4.310442 3.981218 4.814154 33 H 4.137564 4.473237 3.609988 5.461307 5.725486 34 H 2.924508 4.163908 4.685062 4.205064 5.162248 35 H 4.573156 3.832832 4.106376 5.595522 4.991238 36 H 3.389144 2.998902 5.355536 4.175111 3.850429 37 H 4.567135 4.625704 4.322656 5.534444 5.580568 38 H 3.998043 2.878849 4.908504 5.047146 4.192687 39 H 3.350037 1.083006 6.583921 3.865787 2.146103 40 H 2.151686 3.865191 8.644957 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403216 4.637616 7.079737 4.051967 5.151364 43 H 7.569222 8.314969 2.211930 8.913814 9.571539 44 H 5.560414 4.719851 8.034837 6.055920 5.273248 45 H 9.259951 9.533222 2.740589 10.625852 10.873236 46 H 7.289229 6.552372 2.671270 8.554085 7.922535 47 H 11.249154 11.154620 4.655520 12.615054 12.532637 48 H 9.710395 8.759408 4.630188 10.945406 10.094098 21 22 23 24 25 21 C 0.000000 22 C 6.879734 0.000000 23 C 4.794258 8.841033 0.000000 24 C 7.831677 2.538568 9.780700 0.000000 25 C 2.090242 7.712188 5.337704 8.008292 0.000000 26 C 8.956340 3.033330 11.088179 1.400292 9.210065 27 C 7.899068 3.763338 9.717077 1.400087 7.713719 28 C 9.984868 4.413440 12.185815 2.421514 10.026701 29 C 9.045031 4.946592 10.946902 2.421522 8.666565 30 C 10.025995 5.209403 12.123470 2.794359 9.781369 31 C 11.256977 6.620917 13.394922 4.229802 10.860520 32 H 4.832048 4.222210 4.842539 5.693606 5.970142 33 H 3.240697 3.837335 6.111861 4.603668 3.883705 34 H 2.645462 4.506844 5.150951 5.941781 4.135717 35 H 6.340955 4.877886 5.741593 4.913147 6.511713 36 H 6.021097 5.792347 4.342330 6.410443 6.494740 37 H 6.910494 4.659002 5.957931 5.393342 7.551698 38 H 3.707476 5.653491 5.091708 5.580988 3.188965 39 H 4.605846 7.257933 3.369882 7.385671 4.197511 40 H 4.711245 8.512582 2.161110 9.970307 6.014905 41 H 5.593940 9.417499 2.143793 9.809653 5.321468 42 H 1.080347 6.925086 4.875347 8.200752 3.149627 43 H 7.618114 1.079845 9.810928 2.943215 8.516129 44 H 3.134324 8.550985 5.900637 8.600365 1.080344 45 H 9.173208 2.746521 11.342643 2.161853 9.651712 46 H 7.210049 4.023728 8.801600 2.145956 6.906183 47 H 10.885134 5.077515 13.182004 3.404453 10.989024 48 H 9.312367 5.884861 11.087662 3.404658 8.695659 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720269 3.721136 2.454036 2.454727 1.435444 32 H 6.805045 6.145932 8.074118 7.524360 8.389760 33 H 5.744750 4.810685 6.817064 6.047985 6.948006 34 H 7.008043 6.345497 8.214026 7.654693 8.499818 35 H 6.208003 4.753268 7.158068 5.933570 7.041445 36 H 7.668581 6.415692 8.736026 7.653725 8.731085 37 H 6.494397 5.650615 7.607814 6.897242 7.785097 38 H 6.940086 5.166838 7.779490 6.241389 7.477346 39 H 8.778622 6.965425 9.658680 8.037768 9.330821 40 H 11.148108 10.201853 12.377759 11.529000 12.553613 41 H 11.191357 9.445576 12.119484 10.520474 11.815845 42 H 9.257217 8.434485 10.368259 9.638374 10.542320 43 H 2.931365 4.299551 4.260165 5.300614 5.284874 44 H 9.805612 8.155452 10.514840 8.988967 10.142687 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261754 3.316123 0.000000 34 H 9.863773 2.595876 1.778730 0.000000 35 H 8.290716 3.058536 4.274445 4.726638 0.000000 36 H 10.018353 2.494293 4.741464 4.533666 1.776111 37 H 9.103983 2.475913 4.896143 4.856739 1.774528 38 H 8.643473 4.034869 2.566640 3.477956 3.475487 39 H 10.481058 4.297684 4.508465 4.620041 3.511444 40 H 13.912671 4.513629 6.141314 4.679866 6.473335 41 H 12.961095 5.788884 6.573286 6.162813 5.545006 42 H 11.821742 4.754467 3.634864 2.541872 6.739241 43 H 6.625173 5.158062 4.668457 5.281226 5.936024 44 H 11.126433 6.907395 4.773586 5.187333 7.119399 45 H 4.584071 6.830940 6.002456 7.062430 6.641836 46 H 4.598855 5.583471 4.264755 5.810341 3.948703 47 H 2.674809 8.949362 7.732881 9.072838 8.159120 48 H 2.675666 8.055525 6.498028 8.157917 6.177764 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975366 4.812363 0.000000 39 H 3.135355 4.678220 2.401710 0.000000 40 H 4.986883 6.192082 6.023744 4.948128 0.000000 41 H 4.510857 6.278306 4.741082 2.495395 4.297308 42 H 6.247474 7.042233 4.523976 5.261197 4.306511 43 H 6.831422 5.626105 6.641826 8.315989 9.351590 44 H 7.182069 8.308155 3.713295 4.573602 6.813160 45 H 7.950679 6.658840 7.493784 9.290991 11.200004 46 H 5.620721 5.092381 4.207765 5.937762 9.433576 47 H 9.705370 8.495278 8.826154 10.719877 13.288437 48 H 7.922209 7.343377 6.295804 8.002675 11.857118 41 42 43 44 45 41 H 0.000000 42 H 6.049607 0.000000 43 H 10.460691 7.595470 0.000000 44 H 5.553262 4.165320 9.357868 0.000000 45 H 11.635333 9.351987 2.297320 10.328860 0.000000 46 H 8.421678 7.814536 4.764751 7.318253 4.294074 47 H 13.172885 11.222018 4.718019 11.487179 2.455936 48 H 10.455777 9.999482 6.316577 8.894806 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833369 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6011066070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5589677179 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3611 233. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 2 cycles NFock= 2 Conv=0.60D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000406 -0.000002788 -0.000001900 2 9 0.000000251 -0.000001851 -0.000000406 3 9 -0.000000283 0.000001543 0.000000153 4 8 -0.000000315 0.000001364 0.000000454 5 7 0.000000314 -0.000000400 0.000002634 6 7 0.000000047 -0.000000464 -0.000001343 7 7 -0.000000185 0.000000258 0.000003738 8 7 -0.000000105 -0.000000424 0.000004579 9 7 -0.000000186 0.000001723 -0.000000148 10 6 -0.000000139 0.000000088 0.000000198 11 6 0.000000005 -0.000000247 -0.000001493 12 6 -0.000000056 -0.000000933 0.000001130 13 6 -0.000000182 0.000000363 0.000000025 14 6 -0.000000183 0.000000932 -0.000002538 15 6 0.000000103 -0.000001102 -0.000001491 16 6 0.000000223 -0.000000518 -0.000000340 17 6 -0.000000146 0.000001983 0.000000599 18 6 0.000000209 -0.000001254 -0.000001285 19 6 0.000000056 -0.000000160 -0.000000058 20 6 -0.000000287 0.000002279 0.000000328 21 6 0.000000553 -0.000001920 0.000003174 22 6 0.000000329 -0.000002523 -0.000001667 23 6 -0.000000196 0.000001203 0.000000168 24 6 0.000000056 -0.000000597 -0.000001166 25 6 0.000000167 0.000000398 0.000004227 26 6 0.000000257 -0.000001460 -0.000001526 27 6 -0.000000117 0.000000886 -0.000000559 28 6 0.000000117 -0.000000699 -0.000001355 29 6 -0.000000098 0.000001343 -0.000000225 30 6 0.000000005 0.000000606 -0.000000638 31 6 -0.000000422 0.000001104 -0.000000288 32 1 0.000000203 -0.000001133 -0.000001830 33 1 0.000000153 -0.000001266 0.000001230 34 1 0.000000401 -0.000002046 0.000000814 35 1 -0.000000284 0.000001782 -0.000002235 36 1 -0.000000219 0.000001409 -0.000002537 37 1 -0.000000103 0.000000570 -0.000003658 38 1 -0.000000102 0.000001458 0.000001545 39 1 -0.000000427 0.000002696 0.000000533 40 1 0.000000133 -0.000001025 -0.000000318 41 1 -0.000000502 0.000003373 0.000000564 42 1 0.000000344 -0.000002322 0.000003003 43 1 0.000000484 -0.000003501 -0.000001806 44 1 -0.000000188 0.000001348 0.000005271 45 1 0.000000324 -0.000002470 -0.000001953 46 1 -0.000000206 0.000001361 -0.000000284 47 1 0.000000153 -0.000001403 -0.000001510 48 1 -0.000000363 0.000002438 0.000000190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005271 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000348 RMS 0.000000071 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -7.09D-11 DEPred=-3.92D-11 R= 1.81D+00 Trust test= 1.81D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-5.14660233D-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= 3.02648244D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 0.00000 0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 0.00000 0.00000 1.87569 A3 2.09721 0.00000 0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 -0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A15 1.94445 0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 -0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85630 0.00000 0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 -0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87472 -0.00000 0.00000 -0.00000 -0.00000 1.87472 A21 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 -0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 -0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 0.00000 0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 -0.00000 0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 -0.00000 0.00000 0.00000 0.00000 2.10632 A29 2.03128 0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 -0.00000 0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A36 1.98573 -0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18366 0.00000 0.00000 0.00000 0.00000 2.18366 A39 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13251 0.00000 0.00000 0.00000 0.00000 2.13251 A43 2.05890 0.00000 0.00000 0.00000 0.00000 2.05890 A44 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A45 2.00355 0.00000 0.00000 0.00000 0.00000 2.00355 A46 2.07296 0.00000 0.00000 0.00000 0.00000 2.07296 A47 2.20659 -0.00000 0.00000 -0.00000 -0.00000 2.20659 A48 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 A49 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A50 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A51 2.06676 -0.00000 0.00000 -0.00000 -0.00000 2.06676 A52 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A53 2.09606 0.00000 0.00000 -0.00000 -0.00000 2.09606 A54 1.92810 0.00000 0.00000 0.00000 0.00000 1.92810 A55 2.14125 0.00000 0.00000 0.00000 0.00000 2.14125 A56 2.21382 -0.00000 0.00000 -0.00000 -0.00000 2.21382 A57 1.92114 0.00000 0.00000 -0.00000 -0.00000 1.92114 A58 2.11133 -0.00000 0.00000 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D120 -0.00525 -0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.010379D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758885 -1.708888 2.595365 2 9 0 -3.549895 -0.981849 1.771371 3 9 0 -6.992981 -0.952882 -1.393257 4 8 0 -0.814895 0.231188 -1.270373 5 7 0 -2.111717 2.017694 0.699426 6 7 0 1.553705 -1.055953 0.250852 7 7 0 -1.843984 2.724643 -0.423030 8 7 0 -3.651465 3.571090 0.626969 9 7 0 8.626124 1.001750 -1.667473 10 6 0 -1.512629 -0.224618 -0.138029 11 6 0 -0.879757 -1.584680 0.284826 12 6 0 -1.359968 0.815569 0.999484 13 6 0 -2.998398 -0.432618 -0.467547 14 6 0 -0.817428 -2.562699 -0.892871 15 6 0 0.487347 -1.413746 0.896257 16 6 0 -3.943220 -0.796302 0.490270 17 6 0 -3.470655 -0.255255 -1.767945 18 6 0 2.655983 -0.987371 1.076715 19 6 0 -5.286857 -0.977065 0.213093 20 6 0 -4.810291 -0.426557 -2.099262 21 6 0 -3.195485 2.528516 1.301650 22 6 0 2.413458 -1.305279 2.384417 23 6 0 -5.696583 -0.784495 -1.096934 24 6 0 3.950455 -0.574595 0.500785 25 6 0 -2.794213 3.643723 -0.420095 26 6 0 5.148904 -0.723983 1.209460 27 6 0 3.985161 -0.018167 -0.783515 28 6 0 6.353259 -0.318271 0.657504 29 6 0 5.184378 0.389021 -1.346549 30 6 0 6.374168 0.241668 -0.625167 31 6 0 7.619616 0.661835 -1.202072 32 1 0 -1.533295 -2.001976 1.055955 33 1 0 -0.304783 1.077918 1.097321 34 1 0 -1.724096 0.427696 1.949753 35 1 0 -0.155901 -2.177038 -1.669256 36 1 0 -1.812407 -2.713213 -1.318435 37 1 0 -0.436377 -3.529181 -0.554810 38 1 0 -1.006730 1.179323 -1.369376 39 1 0 -2.756418 0.018031 -2.534810 40 1 0 -5.984387 -1.255927 0.992400 41 1 0 -5.164707 -0.286475 -3.113102 42 1 0 -3.603701 2.118377 2.213952 43 1 0 3.097933 -1.312039 3.219588 44 1 0 -2.863449 4.390504 -1.197699 45 1 0 5.150331 -1.171971 2.196971 46 1 0 3.058046 0.092337 -1.333318 47 1 0 7.277073 -0.438586 1.211709 48 1 0 5.203445 0.821613 -2.340396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446699 0.000000 3 F 8.750547 4.676596 0.000000 4 O 4.602673 4.266601 6.291730 0.000000 5 N 5.071721 3.494950 6.085259 2.958624 0.000000 6 N 2.560235 5.325805 8.703996 3.095338 4.804564 7 N 5.961697 4.632883 6.401383 2.827425 1.353280 8 N 7.155693 4.695660 5.976066 4.775037 2.188404 9 N 9.349481 12.806863 15.743322 9.480732 11.042445 10 C 3.851528 2.893035 5.669235 1.405986 2.467428 11 C 2.835342 3.114940 6.370764 2.391700 3.829715 12 C 3.661866 2.936375 6.370515 2.406420 1.449229 13 C 5.012731 2.370349 4.133316 2.419268 2.855180 14 C 3.921931 4.130816 6.401511 2.819276 5.019023 15 C 1.745798 4.153514 7.836426 3.015945 4.309136 16 C 5.232020 1.352905 3.587928 3.733901 3.364034 17 C 6.248242 3.613997 3.610243 2.745408 3.619520 18 C 2.534929 6.244637 9.960143 4.363565 5.648339 19 C 6.539250 2.333515 2.343459 4.864051 4.391653 20 C 7.395919 4.108375 2.353634 4.133144 4.592311 21 C 5.938547 3.559341 5.814089 4.190493 1.340958 22 C 1.716104 6.003499 10.142785 5.112775 5.861616 23 C 7.494040 3.588090 1.340451 4.989246 4.891874 24 C 3.982462 7.618103 11.112573 5.147314 6.596162 25 C 7.097038 5.173924 6.301228 4.035600 2.088803 26 C 4.707764 8.720742 12.419819 6.529075 7.777760 27 C 4.968322 8.014561 11.034721 4.831122 6.596648 28 C 6.081623 9.987667 13.517784 7.443188 8.781476 29 C 6.286883 9.374872 12.251161 6.001832 7.750587 30 C 6.760762 10.282383 13.442380 7.217965 8.770351 31 C 8.192099 11.674803 14.702783 8.445773 10.007641 32 H 2.776647 2.370475 6.075147 3.303774 4.076693 33 H 3.337935 3.902273 7.420183 2.565763 2.075213 34 H 3.338713 2.313477 6.390841 3.351786 2.059529 35 H 4.386683 4.978512 6.951287 2.528425 5.199197 36 H 4.789367 3.945046 5.471993 3.109154 5.151973 37 H 3.829585 4.646935 7.094318 3.846515 5.928549 38 H 5.213284 4.582863 6.354688 0.972400 2.490744 39 H 6.454324 4.491387 4.493804 2.326747 3.856757 40 H 6.945962 2.570733 2.607769 5.835693 5.079370 41 H 8.348580 5.191265 2.597027 4.752314 5.400491 42 H 5.815977 3.132120 5.825102 4.845559 2.128366 43 H 2.453221 6.811753 11.101076 6.152359 6.676735 44 H 8.044328 6.176467 6.755964 4.637000 3.129602 45 H 4.442049 8.712704 12.664824 7.040969 8.071800 46 H 4.895416 7.379556 10.105405 3.875940 5.879243 47 H 6.783432 10.855026 14.514985 8.490540 9.718289 48 H 7.107693 9.837686 12.361178 6.141170 8.011413 6 7 8 9 10 6 N 0.000000 7 N 5.127505 0.000000 8 N 6.974581 2.255207 0.000000 9 N 7.611388 10.683639 12.751673 0.000000 10 C 3.200742 2.981470 4.423487 10.326543 0.000000 11 C 2.490471 4.472255 5.863565 10.043051 1.558557 12 C 3.542956 2.429481 3.603140 10.337764 1.548945 13 C 4.650407 3.361986 4.201683 11.773986 1.536019 14 C 3.033258 5.406529 6.925680 10.123536 2.553373 15 C 1.296797 4.929694 6.484664 8.868315 2.546306 16 C 5.508260 4.199758 4.379261 12.879334 2.574753 17 C 5.473650 3.651664 4.517657 12.162327 2.547829 18 C 1.379048 6.023121 7.795238 6.865111 4.408483 19 C 6.841121 5.095162 4.850930 14.178268 3.864487 20 C 6.813194 4.640991 4.975580 13.519014 3.842108 21 C 6.042136 2.199896 1.322903 12.284020 3.533331 22 C 2.313750 6.499834 7.978150 7.767716 4.790064 23 C 7.379491 5.254590 5.111308 14.444934 4.328791 24 C 2.457353 6.731562 8.659781 5.389628 5.511429 25 C 6.437508 1.321987 1.355175 11.788132 4.084860 26 C 3.735585 7.966086 9.809865 4.831765 6.814772 27 C 2.838819 6.452278 8.555132 4.833234 5.539402 28 C 4.872911 8.810317 10.734178 3.509115 7.906570 29 C 4.221543 7.463638 9.596482 3.510561 6.832787 30 C 5.068342 8.587435 10.637961 2.595271 7.915573 31 C 6.469703 9.717088 11.783311 1.159827 9.236660 32 H 3.327570 4.962344 5.977436 10.938612 2.141267 33 H 2.953623 2.718880 4.199693 9.349384 2.163696 34 H 3.978876 3.304609 3.917325 10.979113 2.197513 35 H 2.804710 5.331902 7.108628 9.339628 2.827952 36 H 4.066925 5.511174 6.830754 11.085382 2.770619 37 H 3.275115 6.411633 7.883352 10.192952 3.500308 38 H 3.765292 1.996141 4.086633 9.639101 1.934735 39 H 5.243140 3.552169 4.839647 11.457846 2.711172 40 H 7.577118 5.915347 5.373654 15.021287 4.726319 41 H 7.552836 5.227860 5.582010 13.926104 4.710898 42 H 6.366236 3.227668 2.152016 12.879477 3.923522 43 H 3.356132 7.347517 8.724735 7.732909 5.806321 44 H 7.160547 2.101074 2.149842 11.988104 4.924121 45 H 4.091034 8.424277 10.120926 5.633837 7.123534 46 H 2.468037 5.638045 7.807815 5.651741 4.735002 47 H 5.836209 9.791429 11.655573 3.490587 8.895305 48 H 4.853909 7.547455 9.735210 3.492850 7.144976 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526252 2.528755 0.000000 14 C 1.532115 3.909994 3.078113 0.000000 15 C 1.507330 2.897081 3.869495 2.494697 0.000000 16 C 3.169945 3.087170 1.393689 3.847572 4.491769 17 C 3.562862 3.641473 1.394819 3.623488 4.909771 18 C 3.672238 4.402775 5.887659 4.292495 2.217508 19 C 4.449367 4.387757 2.448824 4.869619 5.830853 20 C 4.740698 4.801024 2.438337 4.686303 6.165440 21 C 4.828552 2.528758 3.455028 6.032541 5.410086 22 C 3.915560 4.544753 6.179273 4.770780 2.436449 23 C 5.074581 5.075569 2.792875 5.197096 6.527616 24 C 4.939419 5.511974 7.017434 5.350471 3.585204 25 C 5.612330 3.474293 4.081727 6.530763 6.170851 26 C 6.159587 6.691766 8.323207 6.587700 4.722709 27 C 5.221374 5.696017 7.002978 5.436126 4.123587 28 C 7.352497 7.803616 9.419783 7.672019 5.972101 29 C 6.582600 6.965220 8.270766 6.703742 5.508380 30 C 7.535454 7.923744 9.398112 7.723677 6.301570 31 C 8.916111 9.246805 10.699513 9.037529 7.718826 32 H 1.093567 2.823436 2.632579 2.150535 2.110572 33 H 2.842564 1.091703 3.462093 4.180641 2.622267 34 H 2.744913 1.089057 2.864842 4.224336 3.064513 35 H 2.166401 4.186604 3.544982 1.090471 2.752861 36 H 2.171145 4.246146 2.707712 1.092585 3.447078 37 H 2.163945 4.705922 4.019984 1.092507 2.726523 38 H 3.223697 2.422518 2.716319 3.776985 3.753580 39 H 3.747117 3.882959 2.129605 3.621576 4.933986 40 H 5.163912 5.067189 3.424239 5.653262 6.474373 41 H 5.620680 5.709982 3.422457 5.386042 7.020784 42 H 4.985381 2.864712 3.750254 6.271215 5.563172 43 H 4.950675 5.415576 7.178691 5.814338 3.496194 44 H 6.468055 4.457378 4.879942 7.254388 7.021524 45 H 6.339448 6.911461 8.605120 6.862609 4.847033 46 H 4.575705 5.048156 6.140493 4.718316 3.721261 47 H 8.288940 8.730202 10.411784 8.629141 6.866646 48 H 7.048929 7.364322 8.505933 7.056899 6.141200 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627964 6.794393 0.000000 19 C 1.383786 2.782825 7.989660 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503122 4.153013 6.830208 4.224677 4.786049 22 C 6.652383 7.277873 1.367467 8.007323 8.547401 23 C 2.365087 2.384347 8.633150 1.386048 1.385025 24 C 7.896795 7.766723 1.475716 9.250551 9.139630 25 C 4.675768 4.180467 7.306990 5.288278 4.842660 26 C 9.120811 9.131344 2.510309 10.486273 10.498651 27 C 8.067667 7.524261 2.483249 9.374595 8.902694 28 C 10.308927 10.119094 3.780646 11.667212 11.499406 29 C 9.385731 8.689204 3.762904 10.674523 10.056101 30 C 10.429290 9.923377 4.269876 11.754467 11.300956 31 C 11.776645 11.142503 5.705296 13.086853 12.509682 32 H 2.753432 3.844322 4.310442 3.981217 4.814150 33 H 4.137564 4.473236 3.609983 5.461308 5.725486 34 H 2.924512 4.163912 4.685051 4.205069 5.162254 35 H 4.573158 3.832829 4.106381 5.595524 4.991236 36 H 3.389149 2.998901 5.355538 4.175116 3.850428 37 H 4.567140 4.625703 4.322657 5.534449 5.580567 38 H 3.998043 2.878853 4.908503 5.047148 4.192691 39 H 3.350037 1.083006 6.583923 3.865787 2.146103 40 H 2.151686 3.865191 8.644954 1.082420 3.409506 41 H 3.838781 2.163385 8.899944 3.399324 1.083099 42 H 3.403191 4.637600 7.079733 4.051940 5.151346 43 H 7.569214 8.314964 2.211930 8.913806 9.571534 44 H 5.560404 4.719847 8.034839 6.055909 5.273243 45 H 9.259948 9.533222 2.740588 10.625849 10.873236 46 H 7.289231 6.552378 2.671270 8.554088 7.922541 47 H 11.249152 11.154623 4.655520 12.615053 12.532640 48 H 9.710397 8.759415 4.630188 10.945410 10.094107 21 22 23 24 25 21 C 0.000000 22 C 6.879725 0.000000 23 C 4.794240 8.841028 0.000000 24 C 7.831676 2.538568 9.780701 0.000000 25 C 2.090242 7.712181 5.337694 8.008294 0.000000 26 C 8.956343 3.033330 11.088179 1.400292 9.210071 27 C 7.899063 3.763336 9.717081 1.400087 7.713716 28 C 9.984871 4.413439 12.185817 2.421514 10.026707 29 C 9.045027 4.946591 10.946907 2.421522 8.666563 30 C 10.025995 5.209402 12.123474 2.794359 9.781372 31 C 11.256977 6.620915 13.394927 4.229802 10.860523 32 H 4.832039 4.222210 4.842537 5.693606 5.970138 33 H 3.240702 3.837326 6.111861 4.603662 3.883705 34 H 2.645462 4.506827 5.150957 5.941770 4.135717 35 H 6.340946 4.877892 5.741593 4.913152 6.511709 36 H 6.021087 5.792350 4.342332 6.410447 6.494736 37 H 6.910486 4.659008 5.957933 5.393344 7.551694 38 H 3.707473 5.653485 5.091711 5.580987 3.188965 39 H 4.605838 7.257931 3.369882 7.385675 4.197510 40 H 4.711223 8.512576 2.161110 9.970306 6.014892 41 H 5.593929 9.417497 2.143793 9.809656 5.321464 42 H 1.080347 6.925076 4.875324 8.200751 3.149627 43 H 7.618101 1.079845 9.810922 2.943214 8.516117 44 H 3.134324 8.550978 5.900628 8.600369 1.080344 45 H 9.173214 2.746522 11.342641 2.161853 9.651721 46 H 7.210040 4.023726 8.801605 2.145956 6.906175 47 H 10.885140 5.077515 13.182005 3.404453 10.989033 48 H 9.312361 5.884859 11.087669 3.404658 8.695654 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805043 6.145934 8.074117 7.524362 8.389761 33 H 5.744747 4.810672 6.817060 6.047972 6.947997 34 H 7.008033 6.345484 8.214015 7.654680 8.499806 35 H 6.208006 4.753279 7.158072 5.933581 7.041453 36 H 7.668582 6.415700 8.736028 7.653734 8.731091 37 H 6.494394 5.650622 7.607813 6.897249 7.785100 38 H 6.940087 5.166836 7.779491 6.241388 7.477346 39 H 8.778626 6.965431 9.658685 8.037776 9.330828 40 H 11.148106 10.201854 12.377758 11.529001 12.553613 41 H 11.191359 9.445583 12.119489 10.520483 11.815853 42 H 9.257219 8.434480 10.368261 9.638370 10.542320 43 H 2.931366 4.299548 4.260164 5.300610 5.284871 44 H 9.805621 8.155451 10.514849 8.988968 10.142692 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261745 3.316127 0.000000 34 H 9.863761 2.595878 1.778730 0.000000 35 H 8.290725 3.058536 4.274442 4.726637 0.000000 36 H 10.018360 2.494292 4.741464 4.533670 1.776111 37 H 9.103987 2.475914 4.896142 4.856740 1.774528 38 H 8.643473 4.034869 2.566634 3.477955 3.475485 39 H 10.481066 4.297680 4.508464 4.620045 3.511439 40 H 13.912671 4.513630 6.141315 4.679871 6.473339 41 H 12.961104 5.788880 6.573285 6.162818 5.545002 42 H 11.821741 4.754455 3.634870 2.541873 6.739230 43 H 6.625169 5.158061 4.668446 5.281205 5.936031 44 H 11.126439 6.907392 4.773585 5.187333 7.119395 45 H 4.584070 6.830936 6.002458 7.062422 6.641835 46 H 4.598855 5.583474 4.264738 5.810327 3.948718 47 H 2.674809 8.949360 7.732879 9.072828 8.159123 48 H 2.675666 8.055528 6.498013 8.157903 6.177777 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975368 4.812362 0.000000 39 H 3.135351 4.678216 2.401716 0.000000 40 H 4.986889 6.192088 6.023745 4.948128 0.000000 41 H 4.510854 6.278304 4.741087 2.495395 4.297308 42 H 6.247460 7.042222 4.523972 5.261187 4.306482 43 H 6.831427 5.626114 6.641818 8.315986 9.351581 44 H 7.182065 8.308152 3.713295 4.573602 6.813146 45 H 7.950675 6.658833 7.493786 9.290993 11.200000 46 H 5.620734 5.092392 4.207760 5.937769 9.433577 47 H 9.705370 8.495275 8.826156 10.719882 13.288434 48 H 7.922221 7.343387 6.295802 8.002685 11.857121 41 42 43 44 45 41 H 0.000000 42 H 6.049591 0.000000 43 H 10.460686 7.595456 0.000000 44 H 5.553259 4.165320 9.357857 0.000000 45 H 11.635333 9.351992 2.297325 10.328871 0.000000 46 H 8.421686 7.814527 4.764747 7.318247 4.294074 47 H 13.172889 11.222023 4.718020 11.487191 2.455937 48 H 10.455788 9.999476 6.316572 8.894803 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833378 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6018526266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5597136821 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2827 1510. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3611 233. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000375 -0.000002883 -0.000001821 2 9 0.000000279 -0.000001931 -0.000000417 3 9 -0.000000203 0.000001549 0.000000148 4 8 -0.000000127 0.000001348 0.000000403 5 7 0.000000179 -0.000000911 0.000002601 6 7 0.000000024 -0.000000195 -0.000001258 7 7 -0.000000075 0.000000344 0.000002944 8 7 0.000000379 -0.000000646 0.000004472 9 7 -0.000000216 0.000001654 -0.000000219 10 6 0.000000062 0.000000207 0.000000115 11 6 0.000000065 -0.000000416 -0.000001399 12 6 0.000000197 -0.000001239 0.000001159 13 6 -0.000000026 0.000000530 0.000000163 14 6 -0.000000170 0.000000971 -0.000002547 15 6 0.000000143 -0.000000886 -0.000001554 16 6 0.000000015 -0.000000518 -0.000000021 17 6 -0.000000386 0.000001913 0.000000200 18 6 0.000000140 -0.000001168 -0.000001436 19 6 -0.000000013 -0.000000244 -0.000000193 20 6 -0.000000337 0.000002307 0.000000409 21 6 -0.000000004 -0.000001137 0.000003389 22 6 0.000000398 -0.000002697 -0.000001717 23 6 -0.000000125 0.000001215 0.000000158 24 6 0.000000032 -0.000000563 -0.000001117 25 6 -0.000000172 0.000000573 0.000004748 26 6 0.000000181 -0.000001358 -0.000001442 27 6 -0.000000129 0.000000753 -0.000000522 28 6 0.000000103 -0.000000785 -0.000001191 29 6 -0.000000203 0.000001342 -0.000000312 30 6 -0.000000059 0.000000579 -0.000000677 31 6 -0.000000222 0.000001221 -0.000000332 32 1 0.000000130 -0.000001177 -0.000001804 33 1 0.000000213 -0.000001209 0.000001305 34 1 0.000000276 -0.000002113 0.000000883 35 1 -0.000000272 0.000001775 -0.000002231 36 1 -0.000000231 0.000001416 -0.000002554 37 1 -0.000000126 0.000000588 -0.000003627 38 1 -0.000000231 0.000001462 0.000001547 39 1 -0.000000348 0.000002784 0.000000562 40 1 0.000000164 -0.000001050 -0.000000321 41 1 -0.000000474 0.000003393 0.000000616 42 1 0.000000407 -0.000002375 0.000002969 43 1 0.000000518 -0.000003589 -0.000001804 44 1 -0.000000101 0.000001238 0.000005312 45 1 0.000000325 -0.000002426 -0.000001956 46 1 -0.000000189 0.000001341 -0.000000292 47 1 0.000000185 -0.000001385 -0.000001489 48 1 -0.000000351 0.000002401 0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005312 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000074 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 2.36D-11 DEPred=-1.01D-11 R=-2.34D+00 Trust test=-2.34D+00 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.18642676D-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= 3.02648252D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 -0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 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0.00000 -0.00525 D121 0.00344 0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.281331D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758882 -1.708908 2.595354 2 9 0 -3.549893 -0.981858 1.771366 3 9 0 -6.992983 -0.952905 -1.393257 4 8 0 -0.814902 0.231191 -1.270381 5 7 0 -2.111718 2.017695 0.699424 6 7 0 1.553701 -1.055942 0.250850 7 7 0 -1.844003 2.724635 -0.423042 8 7 0 -3.651430 3.571129 0.627010 9 7 0 8.626127 1.001738 -1.667470 10 6 0 -1.512633 -0.224617 -0.138036 11 6 0 -0.879759 -1.584679 0.284816 12 6 0 -1.359971 0.815568 0.999478 13 6 0 -2.998403 -0.432619 -0.467551 14 6 0 -0.817425 -2.562693 -0.892884 15 6 0 0.487344 -1.413744 0.896250 16 6 0 -3.943222 -0.796310 0.490267 17 6 0 -3.470662 -0.255257 -1.767948 18 6 0 2.655980 -0.987370 1.076714 19 6 0 -5.286858 -0.977080 0.213091 20 6 0 -4.810298 -0.426566 -2.099263 21 6 0 -3.195454 2.528547 1.301681 22 6 0 2.413454 -1.305296 2.384411 23 6 0 -5.696587 -0.784510 -1.096935 24 6 0 3.950452 -0.574590 0.500788 25 6 0 -2.794210 3.643738 -0.420080 26 6 0 5.148896 -0.723946 1.209479 27 6 0 3.985165 -0.018196 -0.783526 28 6 0 6.353252 -0.318236 0.657525 29 6 0 5.184384 0.388988 -1.346561 30 6 0 6.374168 0.241667 -0.625163 31 6 0 7.619617 0.661829 -1.202068 32 1 0 -1.533297 -2.001979 1.055942 33 1 0 -0.304785 1.077914 1.097314 34 1 0 -1.724099 0.427694 1.949747 35 1 0 -0.155895 -2.177029 -1.669266 36 1 0 -1.812403 -2.713206 -1.318453 37 1 0 -0.436376 -3.529176 -0.554826 38 1 0 -1.006745 1.179324 -1.369386 39 1 0 -2.756428 0.018034 -2.534814 40 1 0 -5.984386 -1.255948 0.992399 41 1 0 -5.164716 -0.286484 -3.113102 42 1 0 -3.603651 2.118421 2.213998 43 1 0 3.097930 -1.312072 3.219582 44 1 0 -2.863453 4.390516 -1.197685 45 1 0 5.150319 -1.171905 2.197003 46 1 0 3.058055 0.092282 -1.333342 47 1 0 7.277062 -0.438526 1.211742 48 1 0 5.203457 0.821552 -2.340420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446695 0.000000 3 F 8.750541 4.676596 0.000000 4 O 4.602683 4.266602 6.291730 0.000000 5 N 5.071732 3.494958 6.085272 2.958625 0.000000 6 N 2.560235 5.325799 8.703995 3.095341 4.804557 7 N 5.961714 4.632881 6.401376 2.827418 1.353280 8 N 7.155699 4.695695 5.976148 4.775057 2.188404 9 N 9.349483 12.806862 15.743330 9.480741 11.042449 10 C 3.851535 2.893036 5.669235 1.405986 2.467429 11 C 2.835342 3.114939 6.370760 2.391700 3.829716 12 C 3.661877 2.936377 6.370519 2.406420 1.449229 13 C 5.012733 2.370349 4.133316 2.419268 2.855185 14 C 3.921926 4.130818 6.401508 2.819273 5.019024 15 C 1.745798 4.153510 7.836423 3.015949 4.309134 16 C 5.232017 1.352905 3.587928 3.733902 3.364042 17 C 6.248244 3.613997 3.610243 2.745408 3.619526 18 C 2.534929 6.244632 9.960143 4.363573 5.648337 19 C 6.539245 2.333515 2.343459 4.864052 4.391664 20 C 7.395918 4.108375 2.353634 4.133144 4.592320 21 C 5.938551 3.559378 5.814158 4.190511 1.340958 22 C 1.716103 6.003495 10.142782 5.112786 5.861624 23 C 7.494036 3.588090 1.340451 4.989246 4.891885 24 C 3.982462 7.618098 11.112575 5.147322 6.596159 25 C 7.097050 5.173938 6.301262 4.035609 2.088803 26 C 4.707762 8.720732 12.419819 6.529080 7.777742 27 C 4.968325 8.014564 11.034727 4.831135 6.596665 28 C 6.081623 9.987659 13.517785 7.443193 8.781461 29 C 6.286886 9.374875 12.251169 6.001844 7.750603 30 C 6.760763 10.282381 13.442385 7.217974 8.770352 31 C 8.192100 11.674801 14.702790 8.445782 10.007644 32 H 2.776646 2.370473 6.075139 3.303774 4.076697 33 H 3.337947 3.902273 7.420187 2.565763 2.075214 34 H 3.338723 2.313478 6.390843 3.351787 2.059529 35 H 4.386678 4.978515 6.951290 2.528423 5.199197 36 H 4.789364 3.945051 5.471990 3.109147 5.151975 37 H 3.829576 4.646934 7.094311 3.846513 5.928550 38 H 5.213299 4.582863 6.354685 0.972400 2.490744 39 H 6.454328 4.491387 4.493804 2.326746 3.856759 40 H 6.945955 2.570733 2.607769 5.835693 5.079382 41 H 8.348579 5.191265 2.597027 4.752314 5.400500 42 H 5.815976 3.132179 5.825196 4.845581 2.128366 43 H 2.453220 6.811749 11.101073 6.152373 6.676750 44 H 8.044342 6.176477 6.755992 4.637007 3.129602 45 H 4.442047 8.712691 12.664822 7.040972 8.071770 46 H 4.895420 7.379565 10.105413 3.875959 5.879278 47 H 6.783430 10.855015 14.514986 8.490544 9.718266 48 H 7.107696 9.837693 12.361188 6.141185 8.011441 6 7 8 9 10 6 N 0.000000 7 N 5.127503 0.000000 8 N 6.974573 2.255207 0.000000 9 N 7.611386 10.683660 12.751660 0.000000 10 C 3.200741 2.981463 4.423510 10.326547 0.000000 11 C 2.490471 4.472250 5.863584 10.043049 1.558557 12 C 3.542948 2.429483 3.603142 10.337767 1.548944 13 C 4.650407 3.361975 4.201727 11.773992 1.536020 14 C 3.033261 5.406520 6.925709 10.123529 2.553372 15 C 1.296797 4.929695 6.484667 8.868314 2.546307 16 C 5.508257 4.199751 4.379310 12.879338 2.574754 17 C 5.473653 3.651650 4.517713 12.162337 2.547829 18 C 1.379048 6.023130 7.795227 6.865112 4.408486 19 C 6.841119 5.095156 4.850995 14.178272 3.864488 20 C 6.813196 4.640980 4.975651 13.519024 3.842108 21 C 6.042126 2.199896 1.322903 12.284005 3.533353 22 C 2.313750 6.499852 7.978146 7.767718 4.790070 23 C 7.379490 5.254582 5.111383 14.444941 4.328791 24 C 2.457353 6.731572 8.659766 5.389628 5.511432 25 C 6.437504 1.321988 1.355175 11.788139 4.084869 26 C 3.735588 7.966082 9.809826 4.831765 6.814771 27 C 2.838814 6.452307 8.555142 4.833233 5.539410 28 C 4.872913 8.810317 10.734140 3.509115 7.906569 29 C 4.221540 7.463669 9.596490 3.510561 6.832795 30 C 5.068342 8.587451 10.637945 2.595271 7.915577 31 C 6.469702 9.717106 11.783296 1.159827 9.236664 32 H 3.327570 4.962340 5.977458 10.938610 2.141267 33 H 2.953610 2.718890 4.199683 9.349386 2.163695 34 H 3.978869 3.304609 3.917323 10.979115 2.197513 35 H 2.804711 5.331894 7.108655 9.339619 2.827953 36 H 4.066927 5.511159 6.830792 11.085374 2.770618 37 H 3.275120 6.411625 7.883378 10.192945 3.500308 38 H 3.765297 1.996134 4.086647 9.639119 1.934735 39 H 5.243144 3.552153 4.839695 11.457858 2.711171 40 H 7.577114 5.915343 5.373719 15.021289 4.726319 41 H 7.552838 5.227848 5.582083 13.926116 4.710898 42 H 6.366224 3.227667 2.152016 12.879450 3.923550 43 H 3.356132 7.347545 8.724732 7.732914 5.806329 44 H 7.160545 2.101074 2.149841 11.988117 4.924127 45 H 4.091041 8.424262 10.120871 5.633837 7.123531 46 H 2.468028 5.638093 7.807852 5.651741 4.735016 47 H 5.836212 9.791421 11.655522 3.490587 8.895302 48 H 4.853903 7.547499 9.735237 3.492850 7.144987 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526252 2.528755 0.000000 14 C 1.532115 3.909993 3.078114 0.000000 15 C 1.507330 2.897078 3.869495 2.494697 0.000000 16 C 3.169944 3.087172 1.393689 3.847574 4.491766 17 C 3.562862 3.641474 1.394819 3.623488 4.909772 18 C 3.672238 4.402773 5.887661 4.292494 2.217508 19 C 4.449365 4.387760 2.448824 4.869618 5.830849 20 C 4.740696 4.801026 2.438337 4.686302 6.165439 21 C 4.828570 2.528759 3.455071 6.032567 5.410087 22 C 3.915560 4.544760 6.179276 4.770775 2.436449 23 C 5.074577 5.075572 2.792874 5.197094 6.527613 24 C 4.939419 5.511971 7.017437 5.350470 3.585204 25 C 5.612338 3.474295 4.081744 6.530774 6.170854 26 C 6.159590 6.691753 8.323208 6.587710 4.722711 27 C 5.221371 5.696029 7.002986 5.436111 4.123585 28 C 7.352499 7.803606 9.419784 7.672026 5.972102 29 C 6.582597 6.965232 8.270774 6.703727 5.508378 30 C 7.535454 7.923745 9.398117 7.723673 6.301570 31 C 8.916110 9.246807 10.699518 9.037523 7.718825 32 H 1.093567 2.823438 2.632576 2.150534 2.110572 33 H 2.842561 1.091703 3.462094 4.180636 2.622261 34 H 2.744913 1.089058 2.864841 4.224337 3.064511 35 H 2.166401 4.186602 3.544988 1.090471 2.752860 36 H 2.171145 4.246145 2.707713 1.092585 3.447078 37 H 2.163945 4.705921 4.019983 1.092507 2.726525 38 H 3.223697 2.422520 2.716315 3.776982 3.753586 39 H 3.747117 3.882959 2.129605 3.621576 4.933989 40 H 5.163909 5.067192 3.424239 5.653261 6.474367 41 H 5.620677 5.709984 3.422457 5.386040 7.020784 42 H 4.985407 2.864713 3.750311 6.271252 5.563172 43 H 4.950675 5.415589 7.178695 5.814331 3.496194 44 H 6.468061 4.457380 4.879953 7.254396 7.021527 45 H 6.339454 6.911439 8.605118 6.862628 4.847038 46 H 4.575698 5.048183 6.140505 4.718289 3.721256 47 H 8.288944 8.730186 10.411784 8.629152 6.866648 48 H 7.048923 7.364342 8.505944 7.056876 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627963 6.794398 0.000000 19 C 1.383786 2.782825 7.989658 0.000000 20 C 2.755758 1.390590 8.133059 2.424285 0.000000 21 C 3.503173 4.153063 6.830195 4.224739 4.786109 22 C 6.652382 7.277877 1.367467 8.007320 8.547404 23 C 2.365087 2.384346 8.633150 1.386047 1.385025 24 C 7.896794 7.766729 1.475716 9.250550 9.139635 25 C 4.675787 4.180490 7.306990 5.288304 4.842689 26 C 9.120807 9.131349 2.510309 10.486269 10.498655 27 C 8.067672 7.524271 2.483250 9.374600 8.902703 28 C 10.308924 10.119100 3.780646 11.667209 11.499412 29 C 9.385737 8.689214 3.762905 10.674529 10.056111 30 C 10.429292 9.923386 4.269876 11.754470 11.300965 31 C 11.776647 11.142512 5.705296 13.086856 12.509691 32 H 2.753428 3.844318 4.310441 3.981211 4.814145 33 H 4.137565 4.473238 3.609979 5.461310 5.725489 34 H 2.924512 4.163912 4.685048 4.205070 5.162254 35 H 4.573162 3.832835 4.106378 5.595528 4.991241 36 H 3.389152 2.998897 5.355537 4.175117 3.850424 37 H 4.567138 4.625701 4.322658 5.534444 5.580562 38 H 3.998041 2.878847 4.908515 5.047146 4.192686 39 H 3.350037 1.083006 6.583930 3.865787 2.146103 40 H 2.151686 3.865191 8.644950 1.082420 3.409506 41 H 3.838781 2.163384 8.899949 3.399324 1.083099 42 H 3.403265 4.637664 7.079712 4.052029 5.151425 43 H 7.569214 8.314970 2.211930 8.913803 9.571537 44 H 5.560418 4.719863 8.034842 6.055929 5.273265 45 H 9.259941 9.533226 2.740589 10.625843 10.873239 46 H 7.289240 6.552390 2.671271 8.554097 7.922552 47 H 11.249147 11.154628 4.655520 12.615048 12.532645 48 H 9.710407 8.759428 4.630188 10.945419 10.094119 21 22 23 24 25 21 C 0.000000 22 C 6.879718 0.000000 23 C 4.794306 8.841027 0.000000 24 C 7.831658 2.538568 9.780703 0.000000 25 C 2.090241 7.712190 5.337724 8.008293 0.000000 26 C 8.956305 3.033327 11.088179 1.400292 9.210051 27 C 7.899069 3.763340 9.717087 1.400087 7.713739 28 C 9.984834 4.413438 12.185818 2.421515 10.026691 29 C 9.045031 4.946595 10.946915 2.421522 8.666586 30 C 10.025978 5.209403 12.123479 2.794359 9.781375 31 C 11.256961 6.620917 13.394933 4.229802 10.860528 32 H 4.832062 4.222208 4.842530 5.693605 5.970147 33 H 3.240690 3.837334 6.111864 4.603657 3.883706 34 H 2.645460 4.506832 5.150957 5.941766 4.135717 35 H 6.340970 4.877887 5.741597 4.913150 6.511720 36 H 6.021122 5.792347 4.342330 6.410446 6.494748 37 H 6.910510 4.659001 5.957927 5.393344 7.551704 38 H 3.707485 5.653503 5.091708 5.581001 3.188972 39 H 4.605878 7.257938 3.369882 7.385684 4.197530 40 H 4.711284 8.512570 2.161110 9.970303 6.014918 41 H 5.593988 9.417499 2.143793 9.809663 5.321495 42 H 1.080347 6.925059 4.875414 8.200724 3.149627 43 H 7.618096 1.079845 9.810921 2.943215 8.516132 44 H 3.134324 8.550991 5.900652 8.600372 1.080344 45 H 9.173161 2.746514 11.342639 2.161853 9.651687 46 H 7.210070 4.023733 8.801614 2.145956 6.906220 47 H 10.885091 5.077511 13.182005 3.404453 10.989005 48 H 9.312381 5.884864 11.087680 3.404658 8.695694 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805046 6.145931 8.074119 7.524359 8.389760 33 H 5.744729 4.810685 6.817046 6.047985 6.947996 34 H 7.008019 6.345494 8.214004 7.654690 8.499806 35 H 6.208014 4.753260 7.158078 5.933563 7.041447 36 H 7.668590 6.415686 8.736034 7.653720 8.731087 37 H 6.494410 5.650603 7.607824 6.897231 7.785096 38 H 6.940094 5.166862 7.779500 6.241413 7.477363 39 H 8.778634 6.965443 9.658694 8.037789 9.330839 40 H 11.148099 10.201857 12.377753 11.529005 12.553614 41 H 11.191366 9.445593 12.119498 10.520494 11.815864 42 H 9.257169 8.434478 10.368212 9.638364 10.542292 43 H 2.931359 4.299556 4.260161 5.300619 5.284875 44 H 9.805605 8.155479 10.514838 8.988997 10.142701 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261745 3.316127 0.000000 34 H 9.863761 2.595882 1.778730 0.000000 35 H 8.290717 3.058536 4.274435 4.726637 0.000000 36 H 10.018354 2.494293 4.741459 4.533672 1.776111 37 H 9.103982 2.475912 4.896138 4.856741 1.774528 38 H 8.643490 4.034869 2.566640 3.477957 3.475483 39 H 10.481078 4.297677 4.508465 4.620044 3.511445 40 H 13.912672 4.513623 6.141318 4.679872 6.473342 41 H 12.961116 5.788874 6.573288 6.162819 5.545007 42 H 11.821713 4.754488 3.634853 2.541870 6.739262 43 H 6.625174 5.158059 4.668461 5.281215 5.936024 44 H 11.126450 6.907398 4.773587 5.187332 7.119404 45 H 4.584070 6.830942 6.002429 7.062398 6.641854 46 H 4.598855 5.583469 4.264769 5.810350 3.948683 47 H 2.674809 8.949362 7.732858 9.072810 8.159134 48 H 2.675666 8.055523 6.498035 8.157921 6.177750 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975358 4.812360 0.000000 39 H 3.135345 4.678215 2.401709 0.000000 40 H 4.986891 6.192082 6.023743 4.948128 0.000000 41 H 4.510848 6.278298 4.741082 2.495396 4.297308 42 H 6.247512 7.042256 4.523987 5.261238 4.306572 43 H 6.831421 5.626103 6.641841 8.315995 9.351575 44 H 7.182072 8.308159 3.713300 4.573617 6.813167 45 H 7.950694 6.658862 7.493787 9.291000 11.199990 46 H 5.620707 5.092357 4.207798 5.937782 9.433585 47 H 9.705381 8.495294 8.826161 10.719890 13.288427 48 H 7.922197 7.343357 6.295833 8.002699 11.857129 41 42 43 44 45 41 H 0.000000 42 H 6.049668 0.000000 43 H 10.460691 7.595438 0.000000 44 H 5.553284 4.165320 9.357877 0.000000 45 H 11.635339 9.351926 2.297306 10.328842 0.000000 46 H 8.421696 7.814549 4.764759 7.318297 4.294074 47 H 13.172898 11.221961 4.718013 11.487168 2.455936 48 H 10.455801 9.999487 6.316583 8.894851 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833362 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6000129577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5578741610 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 -0.000003 -0.000000 Rot= 1.000000 -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1604 720. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 1604 720. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000391 -0.000002805 -0.000001916 2 9 0.000000282 -0.000001883 -0.000000428 3 9 -0.000000238 0.000001566 0.000000176 4 8 -0.000000206 0.000001353 0.000000543 5 7 0.000000124 -0.000000890 0.000002711 6 7 0.000000002 -0.000000290 -0.000001220 7 7 0.000000106 0.000000695 0.000003481 8 7 0.000000191 -0.000000842 0.000004449 9 7 -0.000000329 0.000001708 -0.000000135 10 6 -0.000000175 0.000000152 0.000000088 11 6 -0.000000031 -0.000000120 -0.000001389 12 6 0.000000215 -0.000001114 0.000001128 13 6 -0.000000124 0.000000521 0.000000041 14 6 -0.000000126 0.000000941 -0.000002537 15 6 0.000000187 -0.000001258 -0.000001563 16 6 0.000000110 -0.000000474 -0.000000216 17 6 -0.000000154 0.000001880 0.000000491 18 6 0.000000190 -0.000001324 -0.000001401 19 6 0.000000098 -0.000000187 -0.000000090 20 6 -0.000000344 0.000002272 0.000000386 21 6 0.000000173 -0.000001379 0.000003313 22 6 0.000000299 -0.000002580 -0.000001637 23 6 -0.000000232 0.000001192 0.000000143 24 6 0.000000085 -0.000000659 -0.000001222 25 6 -0.000000125 0.000000418 0.000004351 26 6 0.000000202 -0.000001330 -0.000001497 27 6 -0.000000103 0.000000709 -0.000000554 28 6 0.000000103 -0.000000865 -0.000001270 29 6 -0.000000244 0.000001384 -0.000000266 30 6 -0.000000137 0.000000583 -0.000000591 31 6 0.000000013 0.000001180 -0.000000430 32 1 0.000000163 -0.000001131 -0.000001820 33 1 0.000000215 -0.000001215 0.000001334 34 1 0.000000323 -0.000002087 0.000000745 35 1 -0.000000283 0.000001769 -0.000002214 36 1 -0.000000224 0.000001416 -0.000002529 37 1 -0.000000107 0.000000557 -0.000003648 38 1 -0.000000188 0.000001484 0.000001506 39 1 -0.000000412 0.000002739 0.000000554 40 1 0.000000123 -0.000001026 -0.000000334 41 1 -0.000000502 0.000003409 0.000000579 42 1 0.000000361 -0.000002413 0.000002959 43 1 0.000000457 -0.000003451 -0.000001777 44 1 -0.000000127 0.000001306 0.000005269 45 1 0.000000359 -0.000002437 -0.000001977 46 1 -0.000000217 0.000001433 -0.000000247 47 1 0.000000201 -0.000001407 -0.000001523 48 1 -0.000000346 0.000002500 0.000000184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005269 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000064 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= -1.46D-11 DEPred=-4.28D-11 R= 3.40D-01 Trust test= 3.40D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-7.88728445D-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= 3.02648230D-03 Quartic linear search produced a step of -0.39040. Iteration 1 RMS(Cart)= 0.00001051 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 0.00000 2.55662 R4 2.53308 0.00000 -0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 -0.00000 0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 -0.00000 0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 -0.00000 0.00000 0.00000 2.06302 R23 2.05802 -0.00000 -0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 0.00000 -0.00000 2.04658 R32 2.58414 0.00000 -0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 0.00000 2.61925 R35 2.04548 0.00000 0.00000 -0.00000 0.00000 2.04548 R36 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 -0.00000 -0.00000 0.00000 -0.00000 2.04061 R40 2.64617 0.00000 -0.00000 0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 -0.00000 0.00000 -0.00000 0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 0.00000 -0.00000 0.00000 2.04757 R47 2.64509 -0.00000 -0.00000 0.00000 -0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 0.00000 0.00000 -0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 0.00000 0.00000 1.87569 A3 2.09721 0.00000 -0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 0.00000 0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 -0.00000 -0.00000 0.00000 -0.00000 2.26821 A6 1.95297 0.00000 -0.00000 0.00000 0.00000 1.95297 A7 1.79173 0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 -0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 0.00000 -0.00000 0.00000 -0.00000 1.90163 A11 1.92960 0.00000 -0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 -0.00000 -0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 0.00000 0.00000 -0.00000 0.00000 1.94445 A16 1.95993 0.00000 -0.00000 0.00000 -0.00000 1.95993 A17 1.85630 -0.00000 -0.00000 0.00000 0.00000 1.85630 A18 1.92548 -0.00000 -0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87471 0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 -0.00000 -0.00000 -0.00000 -0.00000 1.93250 A22 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A23 1.87827 0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A25 1.94837 -0.00000 -0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 -0.00000 0.00000 0.00000 0.00000 1.90769 A27 2.14558 -0.00000 -0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 0.00000 0.00000 0.00000 0.00000 2.10632 A29 2.03128 0.00000 -0.00000 0.00000 -0.00000 2.03128 A30 1.92431 0.00000 -0.00000 0.00000 -0.00000 1.92431 A31 1.92868 -0.00000 -0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 -0.00000 -0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 -0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 0.00000 -0.00000 0.00000 1.98573 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18366 -0.00000 -0.00000 0.00000 -0.00000 2.18366 A39 2.08228 -0.00000 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-0.00000 1.92114 A58 2.11133 -0.00000 0.00000 -0.00000 0.00000 2.11133 A59 2.25062 0.00000 -0.00000 0.00000 -0.00000 2.25062 A60 2.06846 0.00000 -0.00000 0.00000 0.00000 2.06846 A61 2.08445 0.00000 0.00000 0.00000 0.00000 2.08445 A62 2.13027 -0.00000 -0.00000 -0.00000 -0.00000 2.13027 A63 2.12162 0.00000 -0.00000 0.00000 0.00000 2.12162 A64 2.08392 -0.00000 -0.00000 -0.00000 -0.00000 2.08392 A65 2.07764 -0.00000 0.00000 -0.00000 0.00000 2.07764 A66 2.00330 -0.00000 -0.00000 -0.00000 -0.00000 2.00330 A67 2.12355 0.00000 0.00000 -0.00000 0.00000 2.12355 A68 2.15632 0.00000 -0.00000 0.00000 0.00000 2.15632 A69 2.10725 0.00000 -0.00000 0.00000 -0.00000 2.10725 A70 2.10143 0.00000 -0.00000 0.00000 -0.00000 2.10143 A71 2.07443 -0.00000 0.00000 -0.00000 0.00000 2.07443 A72 2.10697 0.00000 -0.00000 0.00000 -0.00000 2.10697 A73 2.07690 -0.00000 -0.00000 -0.00000 -0.00000 2.07690 A74 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A75 2.08884 0.00000 -0.00000 0.00000 -0.00000 2.08884 A76 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A77 2.09460 -0.00000 -0.00000 -0.00000 -0.00000 2.09460 A78 2.08907 0.00000 -0.00000 0.00000 -0.00000 2.08907 A79 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A80 2.09408 -0.00000 -0.00000 -0.00000 -0.00000 2.09408 A81 2.09658 -0.00000 0.00000 -0.00000 0.00000 2.09658 A82 2.09249 -0.00000 -0.00000 0.00000 -0.00000 2.09249 A83 2.09412 0.00000 0.00000 -0.00000 0.00000 2.09412 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D1 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D3 -0.00551 -0.00000 -0.00000 0.00000 -0.00000 -0.00551 D4 3.12242 -0.00000 -0.00000 -0.00000 -0.00000 3.12241 D5 -2.83879 0.00000 0.00000 0.00000 0.00000 -2.83878 D6 -0.75326 0.00000 0.00000 -0.00000 0.00000 -0.75326 D7 1.36095 -0.00000 0.00000 -0.00000 0.00000 1.36095 D8 3.03684 -0.00000 -0.00001 -0.00000 -0.00001 3.03683 D9 0.01047 -0.00000 0.00000 -0.00000 0.00000 0.01047 D10 -1.02957 -0.00000 -0.00001 -0.00000 -0.00001 -1.02958 D11 1.05564 -0.00000 -0.00001 -0.00000 -0.00001 1.05563 D12 3.11984 -0.00000 -0.00001 -0.00000 -0.00001 3.11983 D13 1.97013 -0.00000 -0.00002 -0.00000 -0.00002 1.97011 D14 -2.22784 -0.00000 -0.00002 -0.00000 -0.00002 -2.22786 D15 -0.16364 -0.00000 -0.00002 -0.00000 -0.00002 -0.16366 D16 -0.01670 0.00000 -0.00000 0.00000 -0.00000 -0.01670 D17 3.13073 -0.00000 -0.00000 0.00000 -0.00000 3.13073 D18 -3.02824 0.00000 0.00001 0.00000 0.00001 -3.02823 D19 0.11919 0.00000 0.00001 -0.00000 0.00001 0.11920 D20 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D21 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D22 0.00176 -0.00000 -0.00000 -0.00000 -0.00000 0.00176 D23 -3.12652 0.00000 0.00000 -0.00000 0.00000 -3.12652 D24 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D25 3.13496 0.00000 -0.00000 0.00000 -0.00000 3.13496 D26 0.01477 -0.00000 0.00000 -0.00000 0.00000 0.01477 D27 -3.13295 0.00000 0.00000 0.00000 0.00000 -3.13295 D28 -0.00840 -0.00000 -0.00000 0.00000 -0.00000 -0.00840 D29 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D30 -0.91472 0.00000 -0.00000 -0.00000 -0.00000 -0.91472 D31 1.25523 -0.00000 -0.00000 -0.00000 -0.00000 1.25522 D32 -2.98205 -0.00000 -0.00000 -0.00000 -0.00000 -2.98205 D33 -2.98531 -0.00000 -0.00000 -0.00000 -0.00000 -2.98531 D34 -0.81536 -0.00000 -0.00000 -0.00000 -0.00000 -0.81537 D35 1.23055 -0.00000 -0.00000 -0.00000 -0.00000 1.23054 D36 1.18117 0.00000 -0.00000 -0.00000 -0.00000 1.18117 D37 -2.93207 -0.00000 -0.00000 -0.00000 -0.00000 -2.93207 D38 -0.88616 0.00000 -0.00000 -0.00000 -0.00000 -0.88616 D39 1.23296 0.00000 0.00000 -0.00000 0.00000 1.23296 D40 -0.85107 -0.00000 0.00000 -0.00000 0.00000 -0.85107 D41 -2.95795 -0.00000 0.00000 -0.00000 0.00000 -2.95795 D42 -2.99575 0.00000 0.00000 0.00000 0.00000 -2.99575 D43 1.20340 0.00000 0.00000 -0.00000 0.00000 1.20340 D44 -0.90348 -0.00000 0.00000 -0.00000 0.00000 -0.90348 D45 -0.88602 0.00000 0.00000 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0.00000 -0.00000 1.93035 D64 -1.21996 0.00000 -0.00000 0.00000 0.00000 -1.21996 D65 -2.17242 -0.00000 -0.00000 0.00000 -0.00000 -2.17243 D66 0.96045 0.00000 -0.00000 0.00000 0.00000 0.96045 D67 -0.10454 -0.00000 -0.00000 0.00000 -0.00000 -0.10455 D68 3.02833 -0.00000 -0.00000 0.00000 0.00000 3.02833 D69 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D70 3.13198 -0.00000 -0.00000 0.00000 -0.00000 3.13198 D71 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D72 -0.00463 -0.00000 -0.00000 0.00000 -0.00000 -0.00463 D73 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D74 0.01524 0.00000 0.00000 -0.00000 0.00000 0.01524 D75 0.00273 0.00000 0.00000 -0.00000 0.00000 0.00273 D76 -3.13122 -0.00000 -0.00000 -0.00000 -0.00000 -3.13122 D77 3.13833 -0.00000 -0.00000 -0.00000 -0.00000 3.13833 D78 -0.00162 -0.00000 -0.00000 0.00000 -0.00000 -0.00162 D79 0.00299 0.00000 0.00000 -0.00000 0.00000 0.00299 D80 -3.13697 0.00000 0.00000 -0.00000 0.00000 -3.13697 D81 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00061 D82 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D83 3.13441 0.00000 0.00000 0.00000 0.00000 3.13442 D84 -0.00711 -0.00000 -0.00000 0.00000 0.00000 -0.00711 D85 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D86 -3.12311 0.00000 0.00000 0.00000 0.00000 -3.12311 D87 3.13051 -0.00000 -0.00000 -0.00000 -0.00000 3.13051 D88 0.00399 0.00000 0.00000 0.00000 0.00000 0.00399 D89 -2.92817 0.00000 0.00001 -0.00000 0.00001 -2.92816 D90 0.21512 0.00000 0.00002 -0.00000 0.00001 0.21513 D91 0.22844 0.00000 0.00002 -0.00000 0.00002 0.22845 D92 -2.91146 0.00000 0.00002 -0.00000 0.00002 -2.91144 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00069 0.00000 -0.00000 0.00000 0.00000 0.00069 D95 -0.00150 0.00000 -0.00000 0.00000 0.00000 -0.00150 D96 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 D97 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D98 -0.00241 -0.00000 -0.00000 0.00000 -0.00000 -0.00241 D99 -0.00193 -0.00000 -0.00000 0.00000 0.00000 -0.00193 D100 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D101 -3.13027 0.00000 0.00000 -0.00000 0.00000 -3.13027 D102 0.02489 0.00000 0.00000 -0.00000 0.00000 0.02489 D103 0.00963 -0.00000 0.00000 -0.00000 -0.00000 0.00963 D104 -3.11839 -0.00000 0.00000 -0.00000 0.00000 -3.11839 D105 3.13232 -0.00000 -0.00000 -0.00000 -0.00000 3.13232 D106 -0.00718 0.00000 -0.00000 0.00000 -0.00000 -0.00718 D107 -0.00762 -0.00000 -0.00000 0.00000 -0.00000 -0.00762 D108 3.13607 0.00000 0.00000 0.00000 0.00000 3.13607 D109 -0.00514 0.00000 0.00000 0.00000 0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D111 3.12309 0.00000 -0.00000 0.00000 0.00000 3.12309 D112 -0.01174 -0.00000 -0.00000 -0.00000 -0.00000 -0.01174 D113 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13860 D115 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D117 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 -0.00000 0.00000 0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 0.00000 -0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.991733D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758883 -1.708904 2.595359 2 9 0 -3.549894 -0.981855 1.771367 3 9 0 -6.992982 -0.952892 -1.393259 4 8 0 -0.814898 0.231188 -1.270377 5 7 0 -2.111716 2.017693 0.699425 6 7 0 1.553702 -1.055947 0.250852 7 7 0 -1.843992 2.724637 -0.423037 8 7 0 -3.651442 3.571113 0.626992 9 7 0 8.626122 1.001747 -1.667474 10 6 0 -1.512631 -0.224619 -0.138032 11 6 0 -0.879759 -1.584681 0.284821 12 6 0 -1.359969 0.815567 0.999481 13 6 0 -2.998401 -0.432619 -0.467549 14 6 0 -0.817428 -2.562698 -0.892877 15 6 0 0.487345 -1.413747 0.896254 16 6 0 -3.943221 -0.796307 0.490268 17 6 0 -3.470658 -0.255255 -1.767947 18 6 0 2.655981 -0.987372 1.076716 19 6 0 -5.286858 -0.977073 0.213091 20 6 0 -4.810294 -0.426560 -2.099263 21 6 0 -3.195466 2.528534 1.301667 22 6 0 2.413456 -1.305292 2.384414 23 6 0 -5.696585 -0.784501 -1.096935 24 6 0 3.950452 -0.574593 0.500787 25 6 0 -2.794207 3.643731 -0.420087 26 6 0 5.148899 -0.723959 1.209472 27 6 0 3.985162 -0.018185 -0.783522 28 6 0 6.353254 -0.318248 0.657516 29 6 0 5.184379 0.389002 -1.346557 30 6 0 6.374166 0.241669 -0.625166 31 6 0 7.619614 0.661835 -1.202071 32 1 0 -1.533297 -2.001979 1.055949 33 1 0 -0.304783 1.077913 1.097319 34 1 0 -1.724099 0.427693 1.949749 35 1 0 -0.155898 -2.177036 -1.669261 36 1 0 -1.812406 -2.713211 -1.318444 37 1 0 -0.436378 -3.529180 -0.554817 38 1 0 -1.006737 1.179322 -1.369381 39 1 0 -2.756422 0.018035 -2.534812 40 1 0 -5.984387 -1.255938 0.992398 41 1 0 -5.164711 -0.286476 -3.113102 42 1 0 -3.603671 2.118403 2.213977 43 1 0 3.097932 -1.312061 3.219585 44 1 0 -2.863446 4.390511 -1.197691 45 1 0 5.150324 -1.171928 2.196990 46 1 0 3.058049 0.092303 -1.333332 47 1 0 7.277066 -0.438546 1.211728 48 1 0 5.203449 0.821577 -2.340411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446698 0.000000 3 F 8.750545 4.676596 0.000000 4 O 4.602679 4.266601 6.291730 0.000000 5 N 5.071729 3.494955 6.085265 2.958624 0.000000 6 N 2.560235 5.325801 8.703995 3.095338 4.804558 7 N 5.961708 4.632883 6.401379 2.827421 1.353280 8 N 7.155698 4.695682 5.976113 4.775049 2.188404 9 N 9.349482 12.806861 15.743323 9.480733 11.042442 10 C 3.851533 2.893036 5.669234 1.405986 2.467428 11 C 2.835342 3.114938 6.370762 2.391700 3.829715 12 C 3.661873 2.936377 6.370516 2.406420 1.449229 13 C 5.012733 2.370349 4.133316 2.419268 2.855182 14 C 3.921927 4.130815 6.401510 2.819275 5.019023 15 C 1.745798 4.153511 7.836425 3.015947 4.309135 16 C 5.232020 1.352905 3.587928 3.733902 3.364038 17 C 6.248244 3.613997 3.610243 2.745408 3.619522 18 C 2.534929 6.244634 9.960143 4.363568 5.648336 19 C 6.539248 2.333515 2.343459 4.864052 4.391659 20 C 7.395919 4.108375 2.353634 4.133144 4.592314 21 C 5.938552 3.559364 5.814128 4.190503 1.340958 22 C 1.716104 6.003497 10.142784 5.112781 5.861621 23 C 7.494039 3.588090 1.340451 4.989246 4.891880 24 C 3.982462 7.618099 11.112573 5.147316 6.596158 25 C 7.097046 5.173933 6.301247 4.035605 2.088803 26 C 4.707763 8.720736 12.419818 6.529075 7.777746 27 C 4.968323 8.014561 11.034722 4.831127 6.596655 28 C 6.081624 9.987662 13.517783 7.443188 8.781464 29 C 6.286885 9.374872 12.251162 6.001835 7.750592 30 C 6.760763 10.282381 13.442380 7.217967 8.770348 31 C 8.192100 11.674800 14.702784 8.445774 10.007638 32 H 2.776646 2.370472 6.075143 3.303774 4.076695 33 H 3.337942 3.902273 7.420185 2.565763 2.075214 34 H 3.338721 2.313477 6.390840 3.351786 2.059529 35 H 4.386679 4.978512 6.951289 2.528424 5.199197 36 H 4.789365 3.945046 5.471991 3.109150 5.151974 37 H 3.829578 4.646932 7.094314 3.846514 5.928549 38 H 5.213294 4.582864 6.354686 0.972400 2.490744 39 H 6.454327 4.491387 4.493804 2.326747 3.856756 40 H 6.945960 2.570733 2.607769 5.835693 5.079377 41 H 8.348581 5.191265 2.597027 4.752314 5.400494 42 H 5.815979 3.132155 5.825155 4.845572 2.128366 43 H 2.453220 6.811752 11.101075 6.152366 6.676744 44 H 8.044337 6.176475 6.755980 4.637003 3.129602 45 H 4.442048 8.712697 12.664823 7.040969 8.071780 46 H 4.895418 7.379559 10.105407 3.875947 5.879260 47 H 6.783432 10.855019 14.514984 8.490539 9.718271 48 H 7.107695 9.837688 12.361179 6.141175 8.011425 6 7 8 9 10 6 N 0.000000 7 N 5.127501 0.000000 8 N 6.974574 2.255207 0.000000 9 N 7.611386 10.683644 12.751658 0.000000 10 C 3.200740 2.981466 4.423500 10.326543 0.000000 11 C 2.490471 4.472251 5.863575 10.043049 1.558557 12 C 3.542950 2.429482 3.603141 10.337763 1.548944 13 C 4.650406 3.361980 4.201708 11.773986 1.536020 14 C 3.033260 5.406523 6.925696 10.123532 2.553372 15 C 1.296797 4.929694 6.484666 8.868314 2.546307 16 C 5.508257 4.199754 4.379290 12.879334 2.574754 17 C 5.473651 3.651655 4.517688 12.162329 2.547829 18 C 1.379048 6.023124 7.795230 6.865112 4.408484 19 C 6.841119 5.095159 4.850968 14.178267 3.864487 20 C 6.813195 4.640984 4.975620 13.519016 3.842108 21 C 6.042128 2.199896 1.322903 12.284007 3.533344 22 C 2.313750 6.499844 7.978148 7.767718 4.790067 23 C 7.379490 5.254585 5.111351 14.444935 4.328791 24 C 2.457353 6.731564 8.659769 5.389628 5.511429 25 C 6.437503 1.321988 1.355175 11.788128 4.084865 26 C 3.735587 7.966079 9.809838 4.831766 6.814770 27 C 2.838816 6.452291 8.555134 4.833234 5.539404 28 C 4.872912 8.810311 10.734151 3.509116 7.906568 29 C 4.221541 7.463650 9.596481 3.510561 6.832789 30 C 5.068342 8.587439 10.637947 2.595271 7.915573 31 C 6.469702 9.717092 11.783296 1.159827 9.236659 32 H 3.327570 4.962341 5.977448 10.938611 2.141267 33 H 2.953614 2.718887 4.199687 9.349383 2.163695 34 H 3.978872 3.304609 3.917324 10.979113 2.197512 35 H 2.804711 5.331898 7.108643 9.339623 2.827953 36 H 4.066927 5.511165 6.830776 11.085378 2.770618 37 H 3.275119 6.411628 7.883367 10.192950 3.500308 38 H 3.765293 1.996137 4.086641 9.639106 1.934735 39 H 5.243141 3.552157 4.839672 11.457848 2.711171 40 H 7.577115 5.915345 5.373693 15.021286 4.726319 41 H 7.552837 5.227852 5.582050 13.926106 4.710898 42 H 6.366228 3.227668 2.152016 12.879458 3.923538 43 H 3.356132 7.347533 8.724733 7.732913 5.806325 44 H 7.160543 2.101074 2.149841 11.988102 4.924124 45 H 4.091039 8.424264 10.120891 5.633837 7.123531 46 H 2.468030 5.638069 7.807833 5.651741 4.735008 47 H 5.836211 9.791419 11.655538 3.490588 8.895302 48 H 4.853905 7.547475 9.735220 3.492850 7.144979 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526252 2.528755 0.000000 14 C 1.532115 3.909993 3.078114 0.000000 15 C 1.507329 2.897079 3.869495 2.494696 0.000000 16 C 3.169944 3.087171 1.393689 3.847572 4.491768 17 C 3.562863 3.641473 1.394819 3.623489 4.909772 18 C 3.672238 4.402773 5.887659 4.292495 2.217508 19 C 4.449366 4.387758 2.448824 4.869618 5.830851 20 C 4.740698 4.801025 2.438337 4.686303 6.165440 21 C 4.828562 2.528759 3.455052 6.032556 5.410087 22 C 3.915560 4.544757 6.179275 4.770777 2.436449 23 C 5.074579 5.075570 2.792874 5.197095 6.527614 24 C 4.939419 5.511971 7.017435 5.350471 3.585204 25 C 5.612335 3.474294 4.081737 6.530769 6.170853 26 C 6.159589 6.691756 8.323206 6.587707 4.722710 27 C 5.221371 5.696022 7.002981 5.436117 4.123586 28 C 7.352498 7.803608 9.419782 7.672024 5.972102 29 C 6.582597 6.965224 8.270768 6.703733 5.508378 30 C 7.535454 7.923742 9.398112 7.723676 6.301570 31 C 8.916110 9.246804 10.699513 9.037526 7.718825 32 H 1.093567 2.823437 2.632578 2.150535 2.110572 33 H 2.842562 1.091703 3.462093 4.180638 2.622263 34 H 2.744912 1.089057 2.864840 4.224336 3.064513 35 H 2.166401 4.186603 3.544985 1.090471 2.752860 36 H 2.171145 4.246145 2.707712 1.092585 3.447078 37 H 2.163945 4.705921 4.019984 1.092507 2.726524 38 H 3.223697 2.422519 2.716317 3.776984 3.753584 39 H 3.747118 3.882958 2.129605 3.621578 4.933988 40 H 5.163910 5.067191 3.424239 5.653260 6.474370 41 H 5.620679 5.709982 3.422457 5.386043 7.020785 42 H 4.985396 2.864713 3.750286 6.271236 5.563173 43 H 4.950675 5.415584 7.178694 5.814334 3.496194 44 H 6.468058 4.457379 4.879948 7.254392 7.021525 45 H 6.339453 6.911447 8.605119 6.862622 4.847037 46 H 4.575700 5.048170 6.140497 4.718299 3.721257 47 H 8.288943 8.730191 10.411783 8.629149 6.866647 48 H 7.048925 7.364331 8.505936 7.056885 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627963 6.794395 0.000000 19 C 1.383786 2.782825 7.989658 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503152 4.153040 6.830200 4.224713 4.786082 22 C 6.652383 7.277876 1.367467 8.007322 8.547403 23 C 2.365087 2.384347 8.633149 1.386047 1.385025 24 C 7.896794 7.766725 1.475716 9.250549 9.139631 25 C 4.675779 4.180479 7.306988 5.288294 4.842676 26 C 9.120808 9.131345 2.510309 10.486270 10.498652 27 C 8.067668 7.524264 2.483249 9.374596 8.902696 28 C 10.308924 10.119095 3.780646 11.667209 11.499408 29 C 9.385732 8.689206 3.762905 10.674524 10.056103 30 C 10.429289 9.923379 4.269876 11.754467 11.300958 31 C 11.776644 11.142504 5.705296 13.086853 12.509683 32 H 2.753430 3.844321 4.310442 3.981214 4.814148 33 H 4.137565 4.473237 3.609979 5.461309 5.725487 34 H 2.924511 4.163910 4.685050 4.205068 5.162252 35 H 4.573160 3.832834 4.106379 5.595525 4.991239 36 H 3.389149 2.998900 5.355538 4.175116 3.850427 37 H 4.567138 4.625703 4.322658 5.534445 5.580565 38 H 3.998042 2.878849 4.908508 5.047147 4.192688 39 H 3.350037 1.083006 6.583926 3.865787 2.146103 40 H 2.151686 3.865191 8.644952 1.082420 3.409506 41 H 3.838781 2.163384 8.899946 3.399324 1.083099 42 H 3.403234 4.637636 7.079721 4.051992 5.151390 43 H 7.569215 8.314968 2.211930 8.913805 9.571536 44 H 5.560413 4.719855 8.034838 6.055921 5.273255 45 H 9.259944 9.533224 2.740589 10.625846 10.873238 46 H 7.289234 6.552382 2.671270 8.554090 7.922544 47 H 11.249148 11.154624 4.655520 12.615049 12.532641 48 H 9.710400 8.759418 4.630188 10.945412 10.094110 21 22 23 24 25 21 C 0.000000 22 C 6.879721 0.000000 23 C 4.794277 8.841028 0.000000 24 C 7.831664 2.538568 9.780701 0.000000 25 C 2.090241 7.712185 5.337711 8.008289 0.000000 26 C 8.956318 3.033329 11.088178 1.400292 9.210055 27 C 7.899064 3.763339 9.717082 1.400087 7.713725 28 C 9.984846 4.413439 12.185816 2.421515 10.026692 29 C 9.045026 4.946593 10.946908 2.421522 8.666571 30 C 10.025981 5.209403 12.123474 2.794359 9.781367 31 C 11.256963 6.620917 13.394928 4.229802 10.860519 32 H 4.832052 4.222209 4.842533 5.693606 5.970144 33 H 3.240695 3.837330 6.111862 4.603657 3.883706 34 H 2.645461 4.506832 5.150956 5.941768 4.135717 35 H 6.340960 4.877888 5.741595 4.913151 6.511715 36 H 6.021107 5.792348 4.342330 6.410446 6.494743 37 H 6.910500 4.659004 5.957930 5.393345 7.551700 38 H 3.707480 5.653495 5.091709 5.580992 3.188969 39 H 4.605859 7.257935 3.369883 7.385678 4.197519 40 H 4.711259 8.512573 2.161110 9.970303 6.014908 41 H 5.593961 9.417499 2.143793 9.809659 5.321480 42 H 1.080347 6.925067 4.875375 8.200734 3.149627 43 H 7.618099 1.079845 9.810922 2.943215 8.516125 44 H 3.134324 8.550985 5.900642 8.600366 1.080344 45 H 9.173181 2.746518 11.342640 2.161853 9.651697 46 H 7.210055 4.023730 8.801607 2.145956 6.906197 47 H 10.885108 5.077513 13.182004 3.404453 10.989010 48 H 9.312368 5.884862 11.087671 3.404658 8.695671 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805046 6.145932 8.074118 7.524360 8.389760 33 H 5.744734 4.810678 6.817049 6.047977 6.947994 34 H 7.008025 6.345490 8.214008 7.654685 8.499805 35 H 6.208011 4.753267 7.158076 5.933570 7.041450 36 H 7.668588 6.415691 8.736032 7.653725 8.731089 37 H 6.494406 5.650612 7.607822 6.897240 7.785100 38 H 6.940088 5.166847 7.779492 6.241398 7.477351 39 H 8.778628 6.965435 9.658688 8.037779 9.330831 40 H 11.148102 10.201854 12.377754 11.529001 12.553612 41 H 11.191362 9.445586 12.119492 10.520485 11.815856 42 H 9.257189 8.434477 10.368231 9.638364 10.542301 43 H 2.931363 4.299553 4.260163 5.300616 5.284875 44 H 9.805606 8.155462 10.514835 8.988978 10.142690 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261742 3.316126 0.000000 34 H 9.863760 2.595879 1.778730 0.000000 35 H 8.290720 3.058536 4.274438 4.726637 0.000000 36 H 10.018356 2.494293 4.741461 4.533670 1.776111 37 H 9.103986 2.475913 4.896140 4.856740 1.774528 38 H 8.643478 4.034869 2.566638 3.477956 3.475484 39 H 10.481069 4.297680 4.508464 4.620043 3.511444 40 H 13.912670 4.513625 6.141316 4.679871 6.473339 41 H 12.961107 5.788878 6.573287 6.162817 5.545006 42 H 11.821722 4.754474 3.634860 2.541871 6.739248 43 H 6.625173 5.158060 4.668454 5.281213 5.936026 44 H 11.126437 6.907395 4.773587 5.187332 7.119400 45 H 4.584070 6.830941 6.002438 7.062409 6.641847 46 H 4.598855 5.583470 4.264755 5.810340 3.948697 47 H 2.674809 8.949362 7.732863 9.072817 8.159130 48 H 2.675666 8.055524 6.498024 8.157913 6.177760 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975362 4.812361 0.000000 39 H 3.135350 4.678217 2.401711 0.000000 40 H 4.986889 6.192084 6.023744 4.948128 0.000000 41 H 4.510852 6.278302 4.741083 2.495396 4.297308 42 H 6.247489 7.042242 4.523981 5.261214 4.306535 43 H 6.831423 5.626107 6.641830 8.315991 9.351579 44 H 7.182070 8.308156 3.713297 4.573608 6.813160 45 H 7.950688 6.658853 7.493784 9.290996 11.199995 46 H 5.620717 5.092372 4.207778 5.937773 9.433579 47 H 9.705378 8.495289 8.826155 10.719884 13.288430 48 H 7.922206 7.343370 6.295815 8.002688 11.857122 41 42 43 44 45 41 H 0.000000 42 H 6.049634 0.000000 43 H 10.460689 7.595447 0.000000 44 H 5.553271 4.165320 9.357867 0.000000 45 H 11.635337 9.351952 2.297314 10.328849 0.000000 46 H 8.421688 7.814538 4.764754 7.318271 4.294074 47 H 13.172892 11.221985 4.718017 11.487170 2.455936 48 H 10.455791 9.999479 6.316579 8.894824 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833367 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6009314019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5587925412 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 233. Iteration 1 A*A^-1 deviation from orthogonality is 5.55D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 3.46D-15 for 1329 231. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000402 -0.000002851 -0.000001863 2 9 0.000000284 -0.000001911 -0.000000332 3 9 -0.000000179 0.000001548 0.000000180 4 8 -0.000000196 0.000001331 0.000000497 5 7 0.000000141 -0.000000610 0.000002582 6 7 0.000000007 -0.000000368 -0.000001302 7 7 -0.000000094 0.000000470 0.000003318 8 7 0.000000127 -0.000000626 0.000004641 9 7 -0.000000216 0.000001690 -0.000000169 10 6 0.000000028 0.000000135 0.000000058 11 6 0.000000052 -0.000000325 -0.000001512 12 6 0.000000142 -0.000001094 0.000001178 13 6 0.000000018 0.000000521 0.000000074 14 6 -0.000000155 0.000000925 -0.000002546 15 6 0.000000170 -0.000000945 -0.000001496 16 6 -0.000000011 -0.000000549 -0.000000129 17 6 -0.000000340 0.000001927 0.000000284 18 6 0.000000125 -0.000001193 -0.000001385 19 6 -0.000000024 -0.000000200 -0.000000153 20 6 -0.000000336 0.000002275 0.000000430 21 6 0.000000200 -0.000001468 0.000003351 22 6 0.000000357 -0.000002632 -0.000001644 23 6 -0.000000168 0.000001242 0.000000096 24 6 0.000000117 -0.000000615 -0.000001102 25 6 0.000000098 0.000000336 0.000004372 26 6 0.000000204 -0.000001400 -0.000001479 27 6 -0.000000102 0.000000800 -0.000000590 28 6 0.000000081 -0.000000759 -0.000001287 29 6 -0.000000098 0.000001353 -0.000000267 30 6 -0.000000065 0.000000619 -0.000000689 31 6 -0.000000317 0.000001140 -0.000000320 32 1 0.000000131 -0.000001147 -0.000001809 33 1 0.000000189 -0.000001199 0.000001300 34 1 0.000000324 -0.000002133 0.000000866 35 1 -0.000000286 0.000001779 -0.000002215 36 1 -0.000000238 0.000001412 -0.000002548 37 1 -0.000000122 0.000000585 -0.000003643 38 1 -0.000000199 0.000001474 0.000001552 39 1 -0.000000398 0.000002725 0.000000556 40 1 0.000000153 -0.000001034 -0.000000323 41 1 -0.000000470 0.000003383 0.000000620 42 1 0.000000392 -0.000002356 0.000002947 43 1 0.000000493 -0.000003531 -0.000001800 44 1 -0.000000153 0.000001318 0.000005271 45 1 0.000000331 -0.000002428 -0.000001969 46 1 -0.000000218 0.000001362 -0.000000292 47 1 0.000000183 -0.000001397 -0.000001496 48 1 -0.000000363 0.000002419 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005271 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000036 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= -3.18D-11 DEPred=-1.99D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-1.63241660D-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= 3.02648240D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 -0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 -0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 -0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 -0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A15 1.94445 0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95993 -0.00000 0.00000 0.00000 0.00000 1.95993 A17 1.85630 -0.00000 0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 -0.00000 0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 0.00000 0.00000 -0.00000 -0.00000 1.87471 A21 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 -0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 -0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 0.00000 0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 -0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 0.00000 0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18366 0.00000 0.00000 0.00000 0.00000 2.18366 A39 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A40 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-0.00525 D121 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.315528D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758882 -1.708907 2.595355 2 9 0 -3.549894 -0.981850 1.771368 3 9 0 -6.992983 -0.952898 -1.393257 4 8 0 -0.814900 0.231190 -1.270381 5 7 0 -2.111716 2.017694 0.699425 6 7 0 1.553702 -1.055946 0.250849 7 7 0 -1.844001 2.724636 -0.423040 8 7 0 -3.651436 3.571120 0.627007 9 7 0 8.626125 1.001744 -1.667469 10 6 0 -1.512632 -0.224618 -0.138035 11 6 0 -0.879759 -1.584680 0.284816 12 6 0 -1.359968 0.815568 0.999478 13 6 0 -2.998402 -0.432618 -0.467550 14 6 0 -0.817427 -2.562695 -0.892883 15 6 0 0.487345 -1.413746 0.896250 16 6 0 -3.943222 -0.796304 0.490268 17 6 0 -3.470660 -0.255258 -1.767949 18 6 0 2.655980 -0.987372 1.076714 19 6 0 -5.286858 -0.977072 0.213092 20 6 0 -4.810296 -0.426565 -2.099264 21 6 0 -3.195457 2.528540 1.301679 22 6 0 2.413454 -1.305295 2.384412 23 6 0 -5.696586 -0.784505 -1.096935 24 6 0 3.950452 -0.574593 0.500787 25 6 0 -2.794213 3.643733 -0.420081 26 6 0 5.148897 -0.723949 1.209477 27 6 0 3.985165 -0.018195 -0.783526 28 6 0 6.353253 -0.318238 0.657523 29 6 0 5.184383 0.388992 -1.346559 30 6 0 6.374168 0.241668 -0.625163 31 6 0 7.619616 0.661833 -1.202067 32 1 0 -1.533298 -2.001979 1.055943 33 1 0 -0.304782 1.077914 1.097313 34 1 0 -1.724094 0.427693 1.949747 35 1 0 -0.155898 -2.177032 -1.669266 36 1 0 -1.812405 -2.713207 -1.318451 37 1 0 -0.436378 -3.529178 -0.554824 38 1 0 -1.006743 1.179323 -1.369386 39 1 0 -2.756425 0.018030 -2.534815 40 1 0 -5.984387 -1.255937 0.992400 41 1 0 -5.164713 -0.286485 -3.113103 42 1 0 -3.603654 2.118412 2.213994 43 1 0 3.097929 -1.312067 3.219584 44 1 0 -2.863457 4.390511 -1.197686 45 1 0 5.150320 -1.171911 2.197000 46 1 0 3.058054 0.092286 -1.333340 47 1 0 7.277063 -0.438529 1.211739 48 1 0 5.203454 0.821559 -2.340417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446697 0.000000 3 F 8.750541 4.676596 0.000000 4 O 4.602681 4.266602 6.291730 0.000000 5 N 5.071730 3.494951 6.085269 2.958626 0.000000 6 N 2.560235 5.325801 8.703995 3.095341 4.804558 7 N 5.961712 4.632875 6.401374 2.827420 1.353280 8 N 7.155696 4.695679 5.976130 4.775055 2.188404 9 N 9.349482 12.806861 15.743327 9.480738 11.042444 10 C 3.851534 2.893036 5.669235 1.405986 2.467429 11 C 2.835342 3.114941 6.370760 2.391700 3.829715 12 C 3.661874 2.936375 6.370519 2.406420 1.449229 13 C 5.012732 2.370349 4.133316 2.419268 2.855183 14 C 3.921926 4.130821 6.401508 2.819274 5.019024 15 C 1.745798 4.153512 7.836423 3.015948 4.309135 16 C 5.232018 1.352905 3.587928 3.733902 3.364037 17 C 6.248243 3.613997 3.610243 2.745408 3.619527 18 C 2.534929 6.244633 9.960142 4.363571 5.648336 19 C 6.539245 2.333515 2.343459 4.864052 4.391660 20 C 7.395917 4.108375 2.353634 4.133144 4.592320 21 C 5.938548 3.559364 5.814146 4.190508 1.340958 22 C 1.716103 6.003496 10.142782 5.112784 5.861621 23 C 7.494036 3.588090 1.340451 4.989246 4.891883 24 C 3.982463 7.618099 11.112574 5.147320 6.596158 25 C 7.097048 5.173927 6.301250 4.035608 2.088803 26 C 4.707763 8.720733 12.419818 6.529078 7.777742 27 C 4.968324 8.014563 11.034725 4.831132 6.596661 28 C 6.081623 9.987659 13.517784 7.443191 8.781460 29 C 6.286886 9.374874 12.251166 6.001841 7.750599 30 C 6.760763 10.282381 13.442383 7.217971 8.770349 31 C 8.192100 11.674800 14.702787 8.445779 10.007640 32 H 2.776646 2.370476 6.075139 3.303774 4.076695 33 H 3.337946 3.902273 7.420187 2.565762 2.075214 34 H 3.338718 2.313477 6.390845 3.351786 2.059529 35 H 4.386679 4.978517 6.951289 2.528424 5.199197 36 H 4.789364 3.945053 5.471990 3.109148 5.151975 37 H 3.829577 4.646938 7.094311 3.846514 5.928549 38 H 5.213298 4.582861 6.354684 0.972400 2.490745 39 H 6.454326 4.491387 4.493804 2.326747 3.856762 40 H 6.945957 2.570733 2.607768 5.835693 5.079377 41 H 8.348578 5.191265 2.597027 4.752314 5.400501 42 H 5.815972 3.132161 5.825182 4.845578 2.128366 43 H 2.453220 6.811749 11.101072 6.152370 6.676744 44 H 8.044340 6.176467 6.755979 4.637006 3.129602 45 H 4.442048 8.712693 12.664822 7.040971 8.071771 46 H 4.895420 7.379563 10.105411 3.875955 5.879273 47 H 6.783431 10.855016 14.514985 8.490542 9.718265 48 H 7.107695 9.837691 12.361185 6.141181 8.011436 6 7 8 9 10 6 N 0.000000 7 N 5.127505 0.000000 8 N 6.974575 2.255207 0.000000 9 N 7.611386 10.683655 12.751660 0.000000 10 C 3.200741 2.981464 4.423505 10.326545 0.000000 11 C 2.490471 4.472250 5.863579 10.043050 1.558557 12 C 3.542948 2.429483 3.603141 10.337762 1.548944 13 C 4.650407 3.361974 4.201717 11.773989 1.536020 14 C 3.033261 5.406521 6.925703 10.123532 2.553373 15 C 1.296797 4.929696 6.484666 8.868314 2.546307 16 C 5.508258 4.199747 4.379295 12.879336 2.574754 17 C 5.473651 3.651652 4.517705 12.162334 2.547829 18 C 1.379048 6.023130 7.795228 6.865112 4.408484 19 C 6.841119 5.095152 4.850977 14.178270 3.864488 20 C 6.813195 4.640981 4.975640 13.519021 3.842108 21 C 6.042127 2.199896 1.322903 12.284004 3.533349 22 C 2.313750 6.499850 7.978144 7.767718 4.790068 23 C 7.379490 5.254580 5.111367 14.444939 4.328791 24 C 2.457353 6.731571 8.659767 5.389628 5.511430 25 C 6.437506 1.321987 1.355175 11.788138 4.084866 26 C 3.735588 7.966082 9.809829 4.831765 6.814770 27 C 2.838815 6.452305 8.555142 4.833233 5.539407 28 C 4.872913 8.810316 10.734144 3.509115 7.906568 29 C 4.221540 7.463665 9.596489 3.510561 6.832792 30 C 5.068342 8.587448 10.637946 2.595271 7.915574 31 C 6.469702 9.717102 11.783297 1.159827 9.236661 32 H 3.327570 4.962339 5.977451 10.938610 2.141267 33 H 2.953611 2.718889 4.199685 9.349380 2.163695 34 H 3.978867 3.304609 3.917323 10.979109 2.197513 35 H 2.804712 5.331896 7.108650 9.339622 2.827953 36 H 4.066927 5.511161 6.830784 11.085377 2.770618 37 H 3.275120 6.411627 7.883372 10.192949 3.500308 38 H 3.765298 1.996136 4.086646 9.639115 1.934734 39 H 5.243142 3.552158 4.839691 11.457854 2.711171 40 H 7.577115 5.915338 5.373699 15.021288 4.726319 41 H 7.552837 5.227850 5.582073 13.926113 4.710897 42 H 6.366224 3.227668 2.152016 12.879449 3.923545 43 H 3.356132 7.347540 8.724730 7.732914 5.806326 44 H 7.160548 2.101074 2.149841 11.988117 4.924125 45 H 4.091041 8.424263 10.120876 5.633836 7.123530 46 H 2.468029 5.638089 7.807849 5.651741 4.735013 47 H 5.836212 9.791420 11.655526 3.490587 8.895301 48 H 4.853903 7.547494 9.735234 3.492850 7.144983 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526252 2.528756 0.000000 14 C 1.532115 3.909993 3.078114 0.000000 15 C 1.507330 2.897078 3.869495 2.494696 0.000000 16 C 3.169945 3.087171 1.393689 3.847575 4.491767 17 C 3.562861 3.641475 1.394819 3.623486 4.909771 18 C 3.672238 4.402771 5.887660 4.292495 2.217508 19 C 4.449366 4.387759 2.448824 4.869620 5.830850 20 C 4.740695 4.801027 2.438337 4.686300 6.165438 21 C 4.828566 2.528759 3.455063 6.032562 5.410086 22 C 3.915560 4.544757 6.179275 4.770777 2.436449 23 C 5.074577 5.075572 2.792874 5.197094 6.527613 24 C 4.939419 5.511969 7.017436 5.350471 3.585204 25 C 5.612336 3.474295 4.081737 6.530771 6.170854 26 C 6.159590 6.691751 8.323207 6.587710 4.722711 27 C 5.221371 5.696025 7.002984 5.436113 4.123585 28 C 7.352499 7.803603 9.419783 7.672027 5.972102 29 C 6.582597 6.965227 8.270771 6.703730 5.508378 30 C 7.535454 7.923741 9.398114 7.723675 6.301570 31 C 8.916110 9.246803 10.699516 9.037526 7.718825 32 H 1.093567 2.823438 2.632576 2.150535 2.110572 33 H 2.842562 1.091703 3.462094 4.180637 2.622263 34 H 2.744912 1.089058 2.864842 4.224336 3.064509 35 H 2.166401 4.186602 3.544987 1.090471 2.752860 36 H 2.171145 4.246145 2.707713 1.092585 3.447078 37 H 2.163945 4.705921 4.019984 1.092507 2.726524 38 H 3.223697 2.422520 2.716315 3.776983 3.753587 39 H 3.747115 3.882961 2.129605 3.621573 4.933987 40 H 5.163910 5.067191 3.424239 5.653263 6.474369 41 H 5.620676 5.709985 3.422457 5.386038 7.020783 42 H 4.985401 2.864713 3.750302 6.271245 5.563170 43 H 4.950675 5.415584 7.178693 5.814333 3.496194 44 H 6.468059 4.457380 4.879947 7.254393 7.021528 45 H 6.339454 6.911438 8.605118 6.862628 4.847038 46 H 4.575698 5.048177 6.140502 4.718292 3.721257 47 H 8.288944 8.730184 10.411783 8.629153 6.866648 48 H 7.048924 7.364336 8.505941 7.056879 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627963 6.794396 0.000000 19 C 1.383786 2.782825 7.989658 0.000000 20 C 2.755758 1.390590 8.133057 2.424285 0.000000 21 C 3.503160 4.153057 6.830195 4.224725 4.786101 22 C 6.652382 7.277876 1.367467 8.007320 8.547402 23 C 2.365087 2.384346 8.633149 1.386047 1.385025 24 C 7.896794 7.766727 1.475716 9.250550 9.139633 25 C 4.675776 4.180485 7.306992 5.288292 4.842682 26 C 9.120807 9.131347 2.510309 10.486269 10.498654 27 C 8.067671 7.524268 2.483250 9.374599 8.902700 28 C 10.308924 10.119098 3.780646 11.667209 11.499410 29 C 9.385735 8.689211 3.762905 10.674527 10.056108 30 C 10.429290 9.923383 4.269876 11.754468 11.300962 31 C 11.776645 11.142509 5.705296 13.086855 12.509688 32 H 2.753429 3.844317 4.310441 3.981212 4.814144 33 H 4.137565 4.473238 3.609978 5.461310 5.725489 34 H 2.924513 4.163914 4.685045 4.205072 5.162256 35 H 4.573163 3.832833 4.106380 5.595528 4.991238 36 H 3.389154 2.998896 5.355538 4.175118 3.850423 37 H 4.567140 4.625699 4.322659 5.534446 5.580561 38 H 3.998040 2.878848 4.908514 5.047144 4.192686 39 H 3.350037 1.083006 6.583927 3.865787 2.146103 40 H 2.151686 3.865191 8.644951 1.082420 3.409506 41 H 3.838781 2.163384 8.899947 3.399324 1.083099 42 H 3.403250 4.637657 7.079712 4.052013 5.151416 43 H 7.569213 8.314968 2.211930 8.913803 9.571535 44 H 5.560408 4.719859 8.034844 6.055916 5.273258 45 H 9.259942 9.533225 2.740589 10.625844 10.873238 46 H 7.289238 6.552387 2.671270 8.554094 7.922549 47 H 11.249147 11.154626 4.655520 12.615048 12.532643 48 H 9.710404 8.759424 4.630188 10.945416 10.094116 21 22 23 24 25 21 C 0.000000 22 C 6.879716 0.000000 23 C 4.794294 8.841026 0.000000 24 C 7.831659 2.538568 9.780702 0.000000 25 C 2.090242 7.712188 5.337714 8.008294 0.000000 26 C 8.956307 3.033328 11.088178 1.400292 9.210054 27 C 7.899067 3.763340 9.717085 1.400087 7.713738 28 C 9.984836 4.413438 12.185817 2.421515 10.026693 29 C 9.045029 4.946594 10.946912 2.421522 8.666584 30 C 10.025977 5.209404 12.123477 2.794359 9.781375 31 C 11.256960 6.620917 13.394931 4.229802 10.860527 32 H 4.832056 4.222209 4.842530 5.693605 5.970143 33 H 3.240692 3.837332 6.111864 4.603655 3.883706 34 H 2.645460 4.506827 5.150960 5.941762 4.135717 35 H 6.340966 4.877888 5.741596 4.913151 6.511718 36 H 6.021116 5.792348 4.342330 6.410447 6.494744 37 H 6.910505 4.659003 5.957928 5.393346 7.551701 38 H 3.707485 5.653501 5.091707 5.580999 3.188972 39 H 4.605876 7.257935 3.369882 7.385681 4.197529 40 H 4.711268 8.512571 2.161110 9.970303 6.014904 41 H 5.593982 9.417498 2.143793 9.809661 5.321490 42 H 1.080347 6.925056 4.875401 8.200724 3.149627 43 H 7.618093 1.079845 9.810920 2.943215 8.516129 44 H 3.134324 8.550990 5.900641 8.600374 1.080344 45 H 9.173164 2.746516 11.342639 2.161853 9.651691 46 H 7.210066 4.023732 8.801611 2.145956 6.906217 47 H 10.885094 5.077512 13.182004 3.404453 10.989007 48 H 9.312377 5.884863 11.087676 3.404658 8.695691 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805046 6.145931 8.074119 7.524360 8.389760 33 H 5.744728 4.810680 6.817043 6.047979 6.947992 34 H 7.008016 6.345489 8.214000 7.654684 8.499801 35 H 6.208015 4.753263 7.158079 5.933566 7.041450 36 H 7.668591 6.415688 8.736035 7.653722 8.731089 37 H 6.494410 5.650606 7.607825 6.897235 7.785099 38 H 6.940092 5.166858 7.779498 6.241409 7.477359 39 H 8.778631 6.965440 9.658691 8.037785 9.330836 40 H 11.148100 10.201856 12.377753 11.529004 12.553613 41 H 11.191364 9.445590 12.119495 10.520491 11.815860 42 H 9.257171 8.434476 10.368214 9.638362 10.542291 43 H 2.931361 4.299555 4.260162 5.300618 5.284875 44 H 9.805609 8.155479 10.514840 8.988996 10.142702 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261740 3.316128 0.000000 34 H 9.863756 2.595880 1.778730 0.000000 35 H 8.290720 3.058536 4.274436 4.726636 0.000000 36 H 10.018356 2.494293 4.741460 4.533671 1.776111 37 H 9.103985 2.475913 4.896139 4.856740 1.774528 38 H 8.643486 4.034869 2.566639 3.477957 3.475484 39 H 10.481074 4.297676 4.508465 4.620046 3.511440 40 H 13.912671 4.513625 6.141317 4.679873 6.473343 41 H 12.961112 5.788873 6.573289 6.162821 5.545004 42 H 11.821713 4.754480 3.634855 2.541870 6.739256 43 H 6.625174 5.158060 4.668457 5.281208 5.936026 44 H 11.126450 6.907395 4.773588 5.187332 7.119403 45 H 4.584070 6.830942 6.002430 7.062396 6.641854 46 H 4.598855 5.583469 4.264762 5.810344 3.948687 47 H 2.674809 8.949363 7.732856 9.072807 8.159135 48 H 2.675666 8.055523 6.498028 8.157915 6.177754 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975359 4.812361 0.000000 39 H 3.135342 4.678211 2.401711 0.000000 40 H 4.986893 6.192086 6.023741 4.948128 0.000000 41 H 4.510846 6.278296 4.741082 2.495395 4.297308 42 H 6.247503 7.042249 4.523986 5.261234 4.306554 43 H 6.831423 5.626106 6.641837 8.315992 9.351575 44 H 7.182069 8.308157 3.713300 4.573616 6.813153 45 H 7.950694 6.658862 7.493786 9.290998 11.199992 46 H 5.620710 5.092361 4.207793 5.937779 9.433583 47 H 9.705382 8.495295 8.826159 10.719887 13.288427 48 H 7.922201 7.343362 6.295828 8.002695 11.857126 41 42 43 44 45 41 H 0.000000 42 H 6.049661 0.000000 43 H 10.460688 7.595434 0.000000 44 H 5.553278 4.165320 9.357874 0.000000 45 H 11.635338 9.351929 2.297309 10.328846 0.000000 46 H 8.421693 7.814545 4.764757 7.318295 4.294074 47 H 13.172895 11.221963 4.718015 11.487172 2.455936 48 H 10.455797 9.999483 6.316582 8.894848 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833366 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6005424795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5584036458 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3611 233. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000378 -0.000002775 -0.000001890 2 9 0.000000262 -0.000001904 -0.000000470 3 9 -0.000000290 0.000001573 0.000000150 4 8 -0.000000197 0.000001366 0.000000481 5 7 0.000000144 -0.000000842 0.000002723 6 7 0.000000020 -0.000000304 -0.000001265 7 7 0.000000124 0.000000537 0.000003514 8 7 0.000000027 -0.000000797 0.000004382 9 7 -0.000000325 0.000001693 -0.000000153 10 6 -0.000000122 0.000000128 0.000000136 11 6 0.000000003 -0.000000267 -0.000001412 12 6 0.000000179 -0.000001069 0.000001150 13 6 -0.000000174 0.000000467 0.000000107 14 6 -0.000000160 0.000000953 -0.000002535 15 6 0.000000112 -0.000001127 -0.000001533 16 6 0.000000178 -0.000000472 -0.000000234 17 6 -0.000000171 0.000001907 0.000000504 18 6 0.000000222 -0.000001262 -0.000001381 19 6 0.000000093 -0.000000203 -0.000000074 20 6 -0.000000321 0.000002312 0.000000344 21 6 0.000000283 -0.000001446 0.000003208 22 6 0.000000352 -0.000002592 -0.000001683 23 6 -0.000000192 0.000001179 0.000000183 24 6 0.000000068 -0.000000620 -0.000001181 25 6 -0.000000089 0.000000569 0.000004480 26 6 0.000000164 -0.000001402 -0.000001503 27 6 -0.000000145 0.000000773 -0.000000498 28 6 0.000000110 -0.000000892 -0.000001155 29 6 -0.000000329 0.000001416 -0.000000312 30 6 -0.000000157 0.000000554 -0.000000588 31 6 0.000000099 0.000001245 -0.000000472 32 1 0.000000173 -0.000001148 -0.000001829 33 1 0.000000184 -0.000001223 0.000001318 34 1 0.000000324 -0.000002086 0.000000779 35 1 -0.000000277 0.000001769 -0.000002229 36 1 -0.000000217 0.000001417 -0.000002535 37 1 -0.000000112 0.000000569 -0.000003640 38 1 -0.000000173 0.000001471 0.000001501 39 1 -0.000000394 0.000002755 0.000000551 40 1 0.000000135 -0.000001037 -0.000000320 41 1 -0.000000507 0.000003409 0.000000571 42 1 0.000000338 -0.000002403 0.000002926 43 1 0.000000486 -0.000003499 -0.000001795 44 1 -0.000000124 0.000001301 0.000005289 45 1 0.000000349 -0.000002482 -0.000001988 46 1 -0.000000195 0.000001424 -0.000000255 47 1 0.000000211 -0.000001440 -0.000001533 48 1 -0.000000346 0.000002506 0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005289 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000466 RMS 0.000000089 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= 2.09D-11 DEPred=-3.32D-12 R=-6.31D+00 Trust test=-6.31D+00 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.59070469D-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= 3.02648235D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 0.00000 0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 -0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 0.00000 0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 -0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 0.00000 0.00000 1.87570 A3 2.09721 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A4 1.91070 -0.00000 0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 0.00000 0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 -0.00000 0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 0.00000 -0.00000 -0.00000 1.94445 A16 1.95993 0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87471 0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 -0.00000 0.00000 -0.00000 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-0.00525 -0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 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 0.000034 0.000004 NO Predicted change in Energy=-5.794392D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758888 -1.708889 2.595373 2 9 0 -3.549897 -0.981871 1.771367 3 9 0 -6.992979 -0.952866 -1.393264 4 8 0 -0.814889 0.231179 -1.270364 5 7 0 -2.111713 2.017690 0.699424 6 7 0 1.553703 -1.055957 0.250857 7 7 0 -1.843958 2.724643 -0.423025 8 7 0 -3.651460 3.571086 0.626941 9 7 0 8.626110 1.001764 -1.667488 10 6 0 -1.512628 -0.224625 -0.138022 11 6 0 -0.879759 -1.584687 0.284837 12 6 0 -1.359972 0.815563 0.999490 13 6 0 -2.998397 -0.432622 -0.467545 14 6 0 -0.817431 -2.562709 -0.892856 15 6 0 0.487347 -1.413751 0.896265 16 6 0 -3.943220 -0.796313 0.490268 17 6 0 -3.470651 -0.255244 -1.767941 18 6 0 2.655983 -0.987372 1.076719 19 6 0 -5.286858 -0.977071 0.213087 20 6 0 -4.810288 -0.426540 -2.099261 21 6 0 -3.195493 2.528511 1.301628 22 6 0 2.413460 -1.305278 2.384421 23 6 0 -5.696582 -0.784486 -1.096938 24 6 0 3.950452 -0.574594 0.500785 25 6 0 -2.794187 3.643723 -0.420105 26 6 0 5.148905 -0.723989 1.209453 27 6 0 3.985152 -0.018155 -0.783510 28 6 0 6.353258 -0.318274 0.657494 29 6 0 5.184366 0.389036 -1.346548 30 6 0 6.374160 0.241675 -0.625174 31 6 0 7.619605 0.661846 -1.202082 32 1 0 -1.533296 -2.001979 1.055969 33 1 0 -0.304786 1.077907 1.097337 34 1 0 -1.724110 0.427692 1.949756 35 1 0 -0.155905 -2.177051 -1.669244 36 1 0 -1.812411 -2.713224 -1.318419 37 1 0 -0.436380 -3.529190 -0.554793 38 1 0 -1.006716 1.179316 -1.369365 39 1 0 -2.756413 0.018049 -2.534803 40 1 0 -5.984389 -1.255939 0.992391 41 1 0 -5.164703 -0.286444 -3.113099 42 1 0 -3.603726 2.118370 2.213921 43 1 0 3.097937 -1.312034 3.219592 44 1 0 -2.863408 4.390506 -1.197708 45 1 0 5.150337 -1.171984 2.196960 46 1 0 3.058034 0.092355 -1.333307 47 1 0 7.277075 -0.438595 1.211692 48 1 0 5.203429 0.821638 -2.340391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446703 0.000000 3 F 8.750557 4.676596 0.000000 4 O 4.602669 4.266601 6.291731 0.000000 5 N 5.071722 3.494969 6.085254 2.958621 0.000000 6 N 2.560235 5.325802 8.703996 3.095328 4.804559 7 N 5.961690 4.632908 6.401395 2.827425 1.353280 8 N 7.155699 4.695684 5.976046 4.775027 2.188404 9 N 9.349482 12.806861 15.743308 9.480716 11.042428 10 C 3.851529 2.893035 5.669235 1.405986 2.467427 11 C 2.835342 3.114931 6.370769 2.391699 3.829714 12 C 3.661867 2.936382 6.370510 2.406420 1.449229 13 C 5.012735 2.370349 4.133316 2.419268 2.855180 14 C 3.921930 4.130799 6.401515 2.819278 5.019022 15 C 1.745798 4.153512 7.836431 3.015940 4.309135 16 C 5.232026 1.352905 3.587928 3.733902 3.364042 17 C 6.248248 3.613997 3.610243 2.745408 3.619508 18 C 2.534929 6.244638 9.960144 4.363555 5.648334 19 C 6.539257 2.333515 2.343459 4.864052 4.391658 20 C 7.395927 4.108375 2.353634 4.133144 4.592299 21 C 5.938558 3.559360 5.814063 4.190484 1.340958 22 C 1.716104 6.003504 10.142791 5.112767 5.861615 23 C 7.494049 3.588090 1.340451 4.989246 4.891870 24 C 3.982462 7.618103 11.112570 5.147301 6.596153 25 C 7.097035 5.173951 6.301232 4.035594 2.088803 26 C 4.707765 8.720746 12.419818 6.529063 7.777757 27 C 4.968321 8.014556 11.034711 4.831106 6.596629 28 C 6.081625 9.987670 13.517779 7.443175 8.781470 29 C 6.286882 9.374867 12.251148 6.001815 7.750567 30 C 6.760762 10.282382 13.442370 7.217950 8.770338 31 C 8.192099 11.674801 14.702771 8.445758 10.007627 32 H 2.776648 2.370463 6.075157 3.303775 4.076694 33 H 3.337926 3.902275 7.420180 2.565767 2.075214 34 H 3.338725 2.313479 6.390830 3.351786 2.059529 35 H 4.386682 4.978498 6.951287 2.528426 5.199195 36 H 4.789367 3.945025 5.471998 3.109159 5.151973 37 H 3.829584 4.646917 7.094327 3.846516 5.928548 38 H 5.213275 4.582870 6.354693 0.972400 2.490739 39 H 6.454329 4.491387 4.493805 2.326746 3.856737 40 H 6.945970 2.570733 2.607769 5.835693 5.079380 41 H 8.348589 5.191265 2.597027 4.752314 5.400474 42 H 5.815997 3.132131 5.825059 4.845549 2.128366 43 H 2.453221 6.811759 11.101083 6.152350 6.676733 44 H 8.044322 6.176497 6.755977 4.636994 3.129602 45 H 4.442051 8.712711 12.664827 7.040960 8.071803 46 H 4.895414 7.379547 10.105392 3.875921 5.879217 47 H 6.783434 10.855031 14.514983 8.490528 9.718286 48 H 7.107691 9.837678 12.361160 6.141152 8.011386 6 7 8 9 10 6 N 0.000000 7 N 5.127490 0.000000 8 N 6.974574 2.255207 0.000000 9 N 7.611387 10.683601 12.751649 0.000000 10 C 3.200738 2.981474 4.423482 10.326534 0.000000 11 C 2.490471 4.472256 5.863562 10.043049 1.558557 12 C 3.542956 2.429481 3.603140 10.337760 1.548944 13 C 4.650404 3.361998 4.201674 11.773975 1.536019 14 C 3.033259 5.406532 6.925673 10.123537 2.553372 15 C 1.296797 4.929687 6.484663 8.868314 2.546305 16 C 5.508257 4.199779 4.379267 12.879327 2.574753 17 C 5.473648 3.651665 4.517627 12.162311 2.547829 18 C 1.379047 6.023102 7.795234 6.865112 4.408480 19 C 6.841119 5.095182 4.850931 14.178259 3.864487 20 C 6.813193 4.640995 4.975548 13.518997 3.842108 21 C 6.042135 2.199896 1.322903 12.284011 3.533325 22 C 2.313750 6.499818 7.978153 7.767717 4.790062 23 C 7.379490 5.254603 5.111290 14.444920 4.328791 24 C 2.457353 6.731536 8.659771 5.389628 5.511424 25 C 6.437493 1.321988 1.355175 11.788091 4.084860 26 C 3.735584 7.966064 9.809862 4.831766 6.814769 27 C 2.838819 6.452241 8.555107 4.833233 5.539392 28 C 4.872910 8.810290 10.734171 3.509116 7.906565 29 C 4.221543 7.463598 9.596453 3.510561 6.832778 30 C 5.068342 8.587401 10.637942 2.595271 7.915566 31 C 6.469703 9.717051 11.783289 1.159827 9.236652 32 H 3.327570 4.962348 5.977436 10.938611 2.141268 33 H 2.953622 2.718876 4.199695 9.349383 2.163697 34 H 3.978885 3.304609 3.917326 10.979120 2.197512 35 H 2.804710 5.331903 7.108618 9.339628 2.827951 36 H 4.066926 5.511182 6.830746 11.085382 2.770620 37 H 3.275117 6.411635 7.883347 10.192957 3.500308 38 H 3.765276 1.996139 4.086621 9.639073 1.934736 39 H 5.243138 3.552158 4.839608 11.457826 2.711172 40 H 7.577116 5.915370 5.373666 15.021280 4.726319 41 H 7.552836 5.227858 5.581966 13.926083 4.710898 42 H 6.366242 3.227668 2.152016 12.879482 3.923513 43 H 3.356132 7.347499 8.724738 7.732910 5.806319 44 H 7.160528 2.101074 2.149842 11.988048 4.924122 45 H 4.091033 8.424261 10.120933 5.633839 7.123533 46 H 2.468037 5.638003 7.807781 5.651741 4.734990 47 H 5.836208 9.791405 11.655571 3.490589 8.895301 48 H 4.853909 7.547409 9.735172 3.492849 7.144964 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526254 2.528753 0.000000 14 C 1.532115 3.909994 3.078112 0.000000 15 C 1.507329 2.897082 3.869496 2.494696 0.000000 16 C 3.169942 3.087171 1.393689 3.847564 4.491770 17 C 3.562870 3.641466 1.394819 3.623499 4.909775 18 C 3.672237 4.402775 5.887657 4.292495 2.217508 19 C 4.449367 4.387756 2.448824 4.869613 5.830855 20 C 4.740706 4.801017 2.438337 4.686314 6.165444 21 C 4.828549 2.528758 3.455015 6.032534 5.410089 22 C 3.915560 4.544754 6.179274 4.770780 2.436449 23 C 5.074585 5.075564 2.792875 5.197099 6.527619 24 C 4.939419 5.511973 7.017429 5.350472 3.585203 25 C 5.612330 3.474293 4.081732 6.530762 6.170846 26 C 6.159586 6.691769 8.323205 6.587698 4.722709 27 C 5.221373 5.696009 7.002968 5.436131 4.123587 28 C 7.352496 7.803618 9.419778 7.672017 5.972100 29 C 6.582599 6.965212 8.270754 6.703746 5.508379 30 C 7.535453 7.923741 9.398103 7.723679 6.301569 31 C 8.916110 9.246802 10.699503 9.037531 7.718825 32 H 1.093566 2.823434 2.632584 2.150535 2.110572 33 H 2.842561 1.091703 3.462093 4.180641 2.622263 34 H 2.744914 1.089057 2.864836 4.224336 3.064523 35 H 2.166401 4.186605 3.544979 1.090471 2.752860 36 H 2.171145 4.246145 2.707711 1.092585 3.447078 37 H 2.163945 4.705922 4.019985 1.092507 2.726523 38 H 3.223696 2.422516 2.716324 3.776988 3.753572 39 H 3.747128 3.882950 2.129605 3.621596 4.933991 40 H 5.163909 5.067189 3.424239 5.653252 6.474374 41 H 5.620690 5.709973 3.422457 5.386059 7.020790 42 H 4.985378 2.864713 3.750232 6.271205 5.563181 43 H 4.950675 5.415577 7.178692 5.814338 3.496194 44 H 6.468055 4.457378 4.879951 7.254389 7.021516 45 H 6.339447 6.911468 8.605120 6.862604 4.847033 46 H 4.575704 5.048143 6.140480 4.718325 3.721260 47 H 8.288939 8.730207 10.411781 8.629137 6.866646 48 H 7.048928 7.364311 8.505919 7.056905 6.141199 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627964 6.794391 0.000000 19 C 1.383786 2.782825 7.989661 0.000000 20 C 2.755757 1.390590 8.133055 2.424285 0.000000 21 C 3.503121 4.152982 6.830212 4.224669 4.786015 22 C 6.652387 7.277874 1.367467 8.007328 8.547405 23 C 2.365087 2.384347 8.633150 1.386047 1.385025 24 C 7.896793 7.766716 1.475716 9.250549 9.139624 25 C 4.675786 4.180456 7.306974 5.288296 4.842651 26 C 9.120812 9.131339 2.510309 10.486274 10.498647 27 C 8.067659 7.524249 2.483249 9.374587 8.902682 28 C 10.308926 10.119086 3.780646 11.667210 11.499399 29 C 9.385722 8.689189 3.762904 10.674514 10.056086 30 C 10.429284 9.923364 4.269876 11.754461 11.300944 31 C 11.776638 11.142488 5.705296 13.086846 12.509667 32 H 2.753432 3.844334 4.310442 3.981220 4.814163 33 H 4.137564 4.473233 3.609980 5.461307 5.725482 34 H 2.924507 4.163902 4.685063 4.205062 5.162242 35 H 4.573149 3.832835 4.106380 5.595516 4.991241 36 H 3.389137 2.998916 5.355538 4.175107 3.850443 37 H 4.567132 4.625716 4.322659 5.534445 5.580581 38 H 3.998050 2.878855 4.908485 5.047155 4.192694 39 H 3.350037 1.083006 6.583919 3.865787 2.146103 40 H 2.151686 3.865191 8.644956 1.082420 3.409506 41 H 3.838781 2.163385 8.899944 3.399324 1.083099 42 H 3.403177 4.637562 7.079747 4.051915 5.151301 43 H 7.569219 8.314965 2.211930 8.913813 9.571537 44 H 5.560427 4.719842 8.034816 6.055934 5.273241 45 H 9.259952 9.533220 2.740588 10.625854 10.873235 46 H 7.289219 6.552363 2.671270 8.554076 7.922526 47 H 11.249153 11.154616 4.655520 12.615053 12.532633 48 H 9.710385 8.759397 4.630188 10.945397 10.094088 21 22 23 24 25 21 C 0.000000 22 C 6.879734 0.000000 23 C 4.794216 8.841033 0.000000 24 C 7.831676 2.538568 9.780697 0.000000 25 C 2.090242 7.712170 5.337699 8.008270 0.000000 26 C 8.956351 3.033332 11.088177 1.400292 9.210052 27 C 7.899049 3.763335 9.717071 1.400087 7.713679 28 C 9.984876 4.413441 12.185812 2.421514 10.026683 29 C 9.045012 4.946590 10.946894 2.421522 8.666521 30 C 10.025989 5.209402 12.123464 2.794359 9.781338 31 C 11.256969 6.620916 13.394916 4.229802 10.860485 32 H 4.832038 4.222210 4.842546 5.693606 5.970142 33 H 3.240706 3.837320 6.111858 4.603660 3.883704 34 H 2.645464 4.506841 5.150946 5.941780 4.135718 35 H 6.340938 4.877892 5.741592 4.913152 6.511704 36 H 6.021076 5.792350 4.342335 6.410447 6.494739 37 H 6.910481 4.659008 5.957939 5.393346 7.551693 38 H 3.707463 5.653470 5.091717 5.580965 3.188957 39 H 4.605802 7.257930 3.369883 7.385666 4.197485 40 H 4.711224 8.512582 2.161110 9.970305 6.014916 41 H 5.593888 9.417500 2.143793 9.809650 5.321445 42 H 1.080347 6.925097 4.875285 8.200762 3.149627 43 H 7.618112 1.079845 9.810928 2.943214 8.516105 44 H 3.134324 8.550962 5.900641 8.600336 1.080344 45 H 9.173231 2.746525 11.342643 2.161853 9.651711 46 H 7.210017 4.023724 8.801592 2.145956 6.906130 47 H 10.885150 5.077517 13.182002 3.404453 10.989012 48 H 9.312337 5.884857 11.087653 3.404658 8.695603 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720269 3.721136 2.454036 2.454727 1.435444 32 H 6.805044 6.145934 8.074117 7.524362 8.389761 33 H 5.744749 4.810666 6.817062 6.047967 6.947996 34 H 7.008049 6.345487 8.214030 7.654683 8.499815 35 H 6.208002 4.753284 7.158069 5.933585 7.041454 36 H 7.668579 6.415704 8.736026 7.653738 8.731092 37 H 6.494392 5.650631 7.607812 6.897258 7.785104 38 H 6.940067 5.166808 7.779469 6.241359 7.477320 39 H 8.778618 6.965417 9.658674 8.037759 9.330813 40 H 11.148108 10.201847 12.377758 11.528993 12.553609 41 H 11.191354 9.445570 12.119480 10.520466 11.815838 42 H 9.257241 8.434477 10.368280 9.638367 10.542327 43 H 2.931369 4.299546 4.260166 5.300609 5.284872 44 H 9.805592 8.155404 10.514814 8.988914 10.142645 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261744 3.316119 0.000000 34 H 9.863769 2.595875 1.778730 0.000000 35 H 8.290726 3.058536 4.274446 4.726639 0.000000 36 H 10.018361 2.494292 4.741465 4.533665 1.776111 37 H 9.103992 2.475914 4.896141 4.856741 1.774527 38 H 8.643447 4.034869 2.566634 3.477953 3.475486 39 H 10.481049 4.297694 4.508460 4.620035 3.511453 40 H 13.912666 4.513630 6.141314 4.679865 6.473328 41 H 12.961087 5.788895 6.573281 6.162805 5.545013 42 H 11.821748 4.754452 3.634877 2.541875 6.739220 43 H 6.625170 5.158062 4.668438 5.281219 5.936031 44 H 11.126387 6.907397 4.773582 5.187333 7.119390 45 H 4.584071 6.830937 6.002462 7.062443 6.641829 46 H 4.598856 5.583474 4.264727 5.810323 3.948729 47 H 2.674809 8.949360 7.732882 9.072846 8.159118 48 H 2.675666 8.055528 6.498006 8.157901 6.177785 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975376 4.812363 0.000000 39 H 3.135377 4.678237 2.401713 0.000000 40 H 4.986876 6.192080 6.023752 4.948128 0.000000 41 H 4.510876 6.278325 4.741088 2.495396 4.297308 42 H 6.247443 7.042215 4.523962 5.261147 4.306466 43 H 6.831427 5.626115 6.641801 8.315985 9.351589 44 H 7.182071 8.308152 3.713289 4.573581 6.813178 45 H 7.950671 6.658827 7.493769 9.290988 11.200007 46 H 5.620741 5.092406 4.207728 5.937753 9.433567 47 H 9.705367 8.495272 8.826136 10.719871 13.288437 48 H 7.922227 7.343399 6.295770 8.002664 11.857109 41 42 43 44 45 41 H 0.000000 42 H 6.049539 0.000000 43 H 10.460690 7.595481 0.000000 44 H 5.553246 4.165320 9.357838 0.000000 45 H 11.635332 9.352023 2.297332 10.328851 0.000000 46 H 8.421671 7.814513 4.764744 7.318194 4.294074 47 H 13.172881 11.222048 4.718023 11.487159 2.455937 48 H 10.455767 9.999463 6.316570 8.894740 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479676 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833375 0.0627955 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6024705859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5603316197 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000002 0.000002 -0.000002 Rot= 1.000000 0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3419 3123. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1626 979. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000431 -0.000002936 -0.000001810 2 9 0.000000255 -0.000001926 -0.000000385 3 9 -0.000000143 0.000001502 0.000000164 4 8 -0.000000207 0.000001355 0.000000442 5 7 0.000000155 -0.000000663 0.000002474 6 7 0.000000116 -0.000000409 -0.000001377 7 7 -0.000000080 0.000000353 0.000003214 8 7 0.000000187 -0.000000488 0.000004683 9 7 -0.000000140 0.000001659 -0.000000167 10 6 0.000000152 0.000000094 0.000000027 11 6 0.000000103 -0.000000530 -0.000001628 12 6 0.000000127 -0.000001072 0.000001348 13 6 0.000000056 0.000000536 0.000000119 14 6 -0.000000209 0.000000945 -0.000002530 15 6 0.000000066 -0.000000648 -0.000001353 16 6 -0.000000047 -0.000000590 -0.000000015 17 6 -0.000000365 0.000001945 0.000000245 18 6 0.000000115 -0.000001164 -0.000001364 19 6 0.000000015 -0.000000206 -0.000000141 20 6 -0.000000333 0.000002291 0.000000405 21 6 0.000000193 -0.000001334 0.000003378 22 6 0.000000388 -0.000002585 -0.000001726 23 6 -0.000000179 0.000001309 0.000000095 24 6 0.000000093 -0.000000572 -0.000001042 25 6 -0.000000044 0.000000358 0.000004461 26 6 0.000000180 -0.000001425 -0.000001481 27 6 -0.000000103 0.000000826 -0.000000552 28 6 0.000000115 -0.000000734 -0.000001242 29 6 -0.000000147 0.000001379 -0.000000337 30 6 -0.000000062 0.000000573 -0.000000630 31 6 -0.000000427 0.000001189 -0.000000342 32 1 0.000000116 -0.000001131 -0.000001853 33 1 0.000000142 -0.000001154 0.000001281 34 1 0.000000310 -0.000002145 0.000000929 35 1 -0.000000278 0.000001794 -0.000002239 36 1 -0.000000250 0.000001413 -0.000002577 37 1 -0.000000132 0.000000589 -0.000003640 38 1 -0.000000199 0.000001414 0.000001576 39 1 -0.000000407 0.000002689 0.000000507 40 1 0.000000151 -0.000001035 -0.000000323 41 1 -0.000000452 0.000003352 0.000000611 42 1 0.000000420 -0.000002363 0.000002927 43 1 0.000000518 -0.000003611 -0.000001819 44 1 -0.000000143 0.000001284 0.000005287 45 1 0.000000318 -0.000002458 -0.000001963 46 1 -0.000000192 0.000001343 -0.000000315 47 1 0.000000173 -0.000001407 -0.000001494 48 1 -0.000000356 0.000002388 0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005287 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000070 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 4.05D-11 DEPred=-5.79D-11 R=-6.98D-01 Trust test=-6.98D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-9.01977849D-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= 3.02648257D-03 Quartic linear search produced a step of -0.74570. Iteration 1 RMS(Cart)= 0.00002489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 0.00000 -0.00000 3.24297 R3 2.55662 0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 0.00000 2.73865 R9 2.53404 0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 0.00000 2.60602 R12 2.49819 0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 -0.00000 0.00000 -0.00000 2.56091 R15 2.19176 0.00000 0.00000 -0.00000 0.00000 2.19176 R16 2.94525 -0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 -0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 -0.00000 0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 -0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 -0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 -0.00000 0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 -0.00000 0.00000 2.04658 R32 2.58414 -0.00000 0.00000 -0.00000 0.00000 2.58414 R33 2.78870 -0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61925 0.00000 -0.00000 0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 -0.00000 0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 0.00000 -0.00000 2.04676 R38 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 0.00000 -0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 -0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 0.00000 0.00000 -0.00000 0.00000 2.64578 R42 2.04155 -0.00000 -0.00000 0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 0.00000 -0.00000 2.61830 R44 2.04917 0.00000 -0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 0.00000 -0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 -0.00000 0.00000 0.00000 2.64509 R48 2.04846 -0.00000 -0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 -0.00000 0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 -0.00000 0.00000 -0.00000 2.71260 A1 1.56136 -0.00000 -0.00000 0.00000 -0.00000 1.56136 A2 1.87570 -0.00000 -0.00000 -0.00000 -0.00000 1.87569 A3 2.09720 0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 0.00000 0.00000 -0.00000 0.00000 1.91070 A5 2.26821 -0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 -0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 0.00000 0.00000 1.79173 A8 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 -0.00000 -0.00000 0.00000 0.00000 1.90163 A11 1.92960 -0.00000 -0.00000 0.00000 0.00000 1.92960 A12 1.92490 0.00000 -0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 -0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 -0.00000 0.00000 1.92177 A15 1.94445 -0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 -0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85630 0.00000 -0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 -0.00000 -0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 -0.00000 0.00000 -0.00000 1.87472 A21 1.93250 0.00000 0.00000 -0.00000 0.00000 1.93250 A22 1.89715 -0.00000 0.00000 0.00000 0.00000 1.89715 A23 1.87827 -0.00000 -0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 -0.00000 -0.00000 0.00000 -0.00000 1.89912 A25 1.94837 0.00000 0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 0.00000 -0.00000 0.00000 -0.00000 1.90769 A27 2.14558 0.00000 0.00000 -0.00000 0.00000 2.14558 A28 2.10632 -0.00000 -0.00000 0.00000 -0.00000 2.10632 A29 2.03128 -0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 -0.00000 -0.00000 0.00000 0.00000 1.92431 A31 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 -0.00000 -0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 -0.00000 -0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 -0.00000 0.00000 -0.00000 0.00000 1.89261 A36 1.98573 0.00000 -0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 -0.00000 -0.00000 0.00000 0.00000 2.11377 A38 2.18366 0.00000 0.00000 -0.00000 -0.00000 2.18366 A39 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A40 2.04210 -0.00000 0.00000 -0.00000 0.00000 2.04210 A41 2.15879 -0.00000 -0.00000 0.00000 -0.00000 2.15878 A42 2.13251 0.00000 0.00000 0.00000 0.00000 2.13251 A43 2.05890 0.00000 -0.00000 0.00000 -0.00000 2.05890 A44 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A45 2.00355 0.00000 -0.00000 -0.00000 -0.00000 2.00355 A46 2.07296 0.00000 0.00000 -0.00000 -0.00000 2.07296 A47 2.20659 -0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04676 0.00000 0.00000 -0.00000 0.00000 2.04676 A49 2.11199 -0.00000 -0.00000 0.00000 -0.00000 2.11199 A50 2.12443 -0.00000 -0.00000 -0.00000 -0.00000 2.12443 A51 2.06676 0.00000 -0.00000 -0.00000 -0.00000 2.06676 A52 2.12037 -0.00000 -0.00000 0.00000 -0.00000 2.12037 A53 2.09606 0.00000 0.00000 0.00000 0.00000 2.09606 A54 1.92810 0.00000 -0.00000 0.00000 -0.00000 1.92810 A55 2.14125 -0.00000 -0.00000 -0.00000 -0.00000 2.14125 A56 2.21382 0.00000 0.00000 -0.00000 0.00000 2.21382 A57 1.92114 0.00000 0.00000 0.00000 0.00000 1.92114 A58 2.11133 -0.00000 -0.00000 -0.00000 -0.00000 2.11133 A59 2.25062 -0.00000 0.00000 0.00000 0.00000 2.25062 A60 2.06846 -0.00000 -0.00000 0.00000 -0.00000 2.06846 A61 2.08445 -0.00000 -0.00000 0.00000 -0.00000 2.08445 A62 2.13027 0.00000 0.00000 -0.00000 0.00000 2.13027 A63 2.12162 -0.00000 0.00000 0.00000 0.00000 2.12162 A64 2.08392 0.00000 0.00000 -0.00000 0.00000 2.08392 A65 2.07764 0.00000 -0.00000 0.00000 -0.00000 2.07764 A66 2.00330 0.00000 0.00000 -0.00000 -0.00000 2.00330 A67 2.12355 -0.00000 -0.00000 0.00000 -0.00000 2.12355 A68 2.15632 -0.00000 -0.00000 0.00000 0.00000 2.15632 A69 2.10725 -0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10143 -0.00000 0.00000 0.00000 0.00000 2.10143 A71 2.07443 0.00000 -0.00000 -0.00000 -0.00000 2.07443 A72 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.09931 -0.00000 -0.00000 -0.00000 -0.00000 2.09931 A75 2.08884 -0.00000 0.00000 -0.00000 0.00000 2.08884 A76 2.09973 -0.00000 -0.00000 0.00000 -0.00000 2.09973 A77 2.09460 0.00000 0.00000 -0.00000 0.00000 2.09460 A78 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A79 2.10004 0.00000 -0.00000 0.00000 -0.00000 2.10003 A80 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A81 2.09658 0.00000 -0.00000 0.00000 -0.00000 2.09658 A82 2.09249 -0.00000 -0.00000 0.00000 0.00000 2.09249 A83 2.09412 -0.00000 0.00000 -0.00000 0.00000 2.09412 A84 3.14110 -0.00000 -0.00000 0.00000 -0.00000 3.14110 A85 3.14089 0.00000 0.00000 -0.00000 0.00000 3.14090 D1 0.00687 0.00000 0.00000 -0.00000 0.00000 0.00687 D2 3.14068 -0.00000 -0.00000 -0.00000 -0.00001 3.14068 D3 -0.00551 -0.00000 -0.00000 0.00000 0.00000 -0.00551 D4 3.12241 0.00000 0.00000 0.00000 0.00000 3.12241 D5 -2.83877 -0.00000 -0.00001 -0.00000 -0.00002 -2.83878 D6 -0.75325 -0.00000 -0.00001 -0.00000 -0.00002 -0.75326 D7 1.36096 0.00000 -0.00001 -0.00000 -0.00002 1.36094 D8 3.03682 0.00000 0.00001 0.00000 0.00002 3.03683 D9 0.01048 0.00000 -0.00000 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-3.13295 D28 -0.00840 -0.00000 -0.00000 0.00000 -0.00000 -0.00840 D29 3.13876 -0.00000 -0.00000 0.00000 -0.00000 3.13876 D30 -0.91473 -0.00000 0.00001 -0.00000 0.00000 -0.91472 D31 1.25522 0.00000 0.00001 -0.00000 0.00001 1.25522 D32 -2.98206 0.00000 0.00001 -0.00000 0.00001 -2.98205 D33 -2.98532 0.00000 0.00001 -0.00000 0.00000 -2.98531 D34 -0.81537 0.00000 0.00001 -0.00000 0.00001 -0.81537 D35 1.23054 0.00000 0.00001 -0.00000 0.00001 1.23054 D36 1.18117 -0.00000 0.00001 -0.00000 0.00000 1.18117 D37 -2.93208 0.00000 0.00001 -0.00000 0.00001 -2.93207 D38 -0.88616 -0.00000 0.00001 -0.00000 0.00000 -0.88616 D39 1.23296 -0.00000 0.00000 0.00000 0.00000 1.23296 D40 -0.85107 0.00000 0.00000 -0.00000 0.00000 -0.85107 D41 -2.95796 0.00000 0.00000 -0.00000 0.00000 -2.95795 D42 -2.99576 -0.00000 0.00000 0.00000 0.00000 -2.99575 D43 1.20340 0.00000 0.00000 -0.00000 0.00000 1.20340 D44 -0.90348 0.00000 0.00000 -0.00000 0.00000 -0.90348 D45 -0.88603 -0.00000 0.00000 0.00000 0.00000 -0.88602 D46 -2.97006 0.00000 0.00000 -0.00000 0.00000 -2.97005 D47 1.20625 0.00000 0.00000 -0.00000 0.00000 1.20625 D48 -3.06602 -0.00000 0.00001 0.00000 0.00001 -3.06601 D49 0.07038 0.00000 0.00001 0.00000 0.00001 0.07039 D50 1.15479 0.00000 0.00001 0.00000 0.00001 1.15480 D51 -1.99200 0.00000 0.00001 0.00000 0.00001 -1.99198 D52 -0.96380 -0.00000 0.00001 0.00000 0.00001 -0.96379 D53 2.17260 0.00000 0.00001 0.00000 0.00001 2.17261 D54 1.11837 0.00000 0.00000 0.00000 0.00000 1.11837 D55 -0.98362 0.00000 0.00000 0.00000 0.00000 -0.98361 D56 -3.07213 0.00000 0.00000 0.00000 0.00000 -3.07212 D57 -1.07085 0.00000 0.00000 0.00000 0.00000 -1.07084 D58 3.11035 0.00000 0.00000 0.00000 0.00000 3.11036 D59 1.02184 0.00000 0.00000 0.00000 0.00000 1.02185 D60 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12354 D61 1.05766 -0.00000 0.00000 0.00000 0.00000 1.05766 D62 -1.03085 -0.00000 0.00000 0.00000 0.00000 -1.03085 D63 1.93034 0.00000 0.00001 0.00000 0.00001 1.93035 D64 -1.21996 -0.00000 -0.00000 0.00000 0.00000 -1.21996 D65 -2.17244 0.00000 0.00001 0.00000 0.00001 -2.17243 D66 0.96045 -0.00000 0.00000 0.00000 0.00000 0.96045 D67 -0.10455 0.00000 0.00001 0.00000 0.00001 -0.10455 D68 3.02833 -0.00000 0.00000 0.00000 0.00000 3.02833 D69 -0.00323 0.00000 0.00000 -0.00000 0.00000 -0.00323 D70 3.13198 0.00000 0.00000 -0.00000 0.00000 3.13198 D71 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D72 -0.00463 -0.00000 -0.00000 -0.00000 -0.00000 -0.00463 D73 -3.13399 -0.00000 -0.00001 0.00000 -0.00000 -3.13400 D74 0.01524 -0.00000 -0.00000 0.00000 -0.00000 0.01524 D75 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13122 0.00000 0.00000 0.00000 0.00000 -3.13122 D77 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D78 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00162 D79 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D80 -3.13696 -0.00000 -0.00000 0.00000 -0.00000 -3.13696 D81 0.00061 0.00000 0.00000 -0.00000 -0.00000 0.00060 D82 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D83 3.13442 -0.00000 -0.00000 0.00000 -0.00000 3.13442 D84 -0.00711 -0.00000 -0.00000 0.00000 0.00000 -0.00711 D85 0.00341 -0.00000 -0.00000 -0.00000 -0.00000 0.00341 D86 -3.12310 -0.00000 -0.00001 -0.00000 -0.00001 -3.12311 D87 3.13050 0.00000 0.00000 0.00000 0.00000 3.13051 D88 0.00399 -0.00000 -0.00000 0.00000 -0.00000 0.00399 D89 -2.92812 -0.00000 -0.00003 -0.00000 -0.00004 -2.92816 D90 0.21517 -0.00000 -0.00003 -0.00000 -0.00004 0.21513 D91 0.22849 -0.00000 -0.00004 -0.00000 -0.00004 0.22845 D92 -2.91140 -0.00000 -0.00004 -0.00000 -0.00004 -2.91144 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00069 -0.00000 -0.00000 0.00000 0.00000 0.00069 D95 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 D96 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D97 3.13973 0.00000 0.00000 -0.00000 0.00000 3.13973 D98 -0.00241 -0.00000 -0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00193 0.00000 0.00000 -0.00000 0.00000 -0.00193 D100 3.13912 -0.00000 -0.00000 -0.00000 -0.00000 3.13912 D101 -3.13027 0.00000 -0.00000 -0.00000 -0.00000 -3.13027 D102 0.02490 -0.00000 -0.00000 0.00000 -0.00000 0.02489 D103 0.00963 0.00000 -0.00000 -0.00000 -0.00000 0.00963 D104 -3.11839 0.00000 -0.00000 0.00000 -0.00000 -3.11839 D105 3.13231 0.00000 0.00000 -0.00000 0.00000 3.13232 D106 -0.00718 -0.00000 0.00000 0.00000 0.00000 -0.00718 D107 -0.00762 0.00000 0.00000 -0.00000 0.00000 -0.00762 D108 3.13607 -0.00000 -0.00000 0.00000 0.00000 3.13607 D109 -0.00514 -0.00000 -0.00000 0.00000 0.00000 -0.00514 D110 -3.13997 -0.00000 -0.00000 0.00000 0.00000 -3.13997 D111 3.12309 -0.00000 0.00000 0.00000 0.00000 3.12309 D112 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D113 0.00116 -0.00000 -0.00000 0.00000 -0.00000 0.00116 D114 -3.13859 -0.00000 -0.00000 0.00000 -0.00000 -3.13859 D115 3.14063 0.00000 0.00000 -0.00000 0.00000 3.14063 D116 0.00088 0.00000 -0.00000 -0.00000 -0.00000 0.00087 D117 -0.00146 0.00000 0.00000 -0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 0.00000 -0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 -0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 -0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 -0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.624555D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758886 -1.708904 2.595362 2 9 0 -3.549897 -0.981855 1.771366 3 9 0 -6.992980 -0.952888 -1.393265 4 8 0 -0.814895 0.231190 -1.270372 5 7 0 -2.111720 2.017693 0.699426 6 7 0 1.553702 -1.055946 0.250854 7 7 0 -1.843994 2.724637 -0.423035 8 7 0 -3.651447 3.571111 0.626990 9 7 0 8.626120 1.001748 -1.667479 10 6 0 -1.512630 -0.224618 -0.138029 11 6 0 -0.879758 -1.584680 0.284825 12 6 0 -1.359972 0.815568 0.999485 13 6 0 -2.998399 -0.432618 -0.467549 14 6 0 -0.817427 -2.562697 -0.892873 15 6 0 0.487346 -1.413745 0.896257 16 6 0 -3.943222 -0.796306 0.490266 17 6 0 -3.470654 -0.255255 -1.767948 18 6 0 2.655982 -0.987372 1.076717 19 6 0 -5.286858 -0.977071 0.213087 20 6 0 -4.810290 -0.426559 -2.099266 21 6 0 -3.195471 2.528533 1.301667 22 6 0 2.413459 -1.305294 2.384415 23 6 0 -5.696583 -0.784499 -1.096940 24 6 0 3.950453 -0.574594 0.500787 25 6 0 -2.794210 3.643730 -0.420086 26 6 0 5.148901 -0.723960 1.209470 27 6 0 3.985161 -0.018186 -0.783522 28 6 0 6.353255 -0.318249 0.657512 29 6 0 5.184378 0.389002 -1.346558 30 6 0 6.374166 0.241669 -0.625169 31 6 0 7.619613 0.661835 -1.202076 32 1 0 -1.533297 -2.001977 1.055953 33 1 0 -0.304787 1.077915 1.097326 34 1 0 -1.724105 0.427693 1.949751 35 1 0 -0.155896 -2.177037 -1.669256 36 1 0 -1.812404 -2.713210 -1.318440 37 1 0 -0.436379 -3.529180 -0.554812 38 1 0 -1.006737 1.179323 -1.369378 39 1 0 -2.756417 0.018033 -2.534812 40 1 0 -5.984389 -1.255935 0.992393 41 1 0 -5.164705 -0.286476 -3.113106 42 1 0 -3.603679 2.118401 2.213975 43 1 0 3.097936 -1.312065 3.219585 44 1 0 -2.863448 4.390510 -1.197691 45 1 0 5.150327 -1.171930 2.196988 46 1 0 3.058048 0.092302 -1.333331 47 1 0 7.277068 -0.438548 1.211723 48 1 0 5.203446 0.821578 -2.340412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446704 0.000000 3 F 8.750550 4.676596 0.000000 4 O 4.602678 4.266602 6.291731 0.000000 5 N 5.071733 3.494953 6.085261 2.958624 0.000000 6 N 2.560235 5.325803 8.703994 3.095335 4.804560 7 N 5.961710 4.632881 6.401375 2.827421 1.353280 8 N 7.155703 4.695680 5.976106 4.775049 2.188404 9 N 9.349483 12.806863 15.743318 9.480729 11.042446 10 C 3.851534 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114939 6.370763 2.391700 3.829714 12 C 3.661877 2.936376 6.370515 2.406420 1.449229 13 C 5.012736 2.370349 4.133316 2.419268 2.855180 14 C 3.921926 4.130814 6.401510 2.819276 5.019022 15 C 1.745798 4.153514 7.836426 3.015945 4.309136 16 C 5.232024 1.352905 3.587928 3.733902 3.364035 17 C 6.248246 3.613997 3.610243 2.745409 3.619521 18 C 2.534929 6.244638 9.960144 4.363566 5.648341 19 C 6.539253 2.333515 2.343459 4.864052 4.391655 20 C 7.395922 4.108375 2.353634 4.133145 4.592312 21 C 5.938557 3.559362 5.814123 4.190503 1.340958 22 C 1.716104 6.003503 10.142787 5.112779 5.861627 23 C 7.494044 3.588090 1.340451 4.989246 4.891876 24 C 3.982463 7.618103 11.112572 5.147313 6.596162 25 C 7.097050 5.173932 6.301242 4.035605 2.088803 26 C 4.707764 8.720741 12.419818 6.529072 7.777752 27 C 4.968323 8.014563 11.034719 4.831123 6.596658 28 C 6.081624 9.987666 13.517782 7.443185 8.781469 29 C 6.286885 9.374874 12.251158 6.001831 7.750596 30 C 6.760763 10.282384 13.442377 7.217963 8.770352 31 C 8.192100 11.674803 14.702780 8.445770 10.007642 32 H 2.776647 2.370473 6.075146 3.303774 4.076694 33 H 3.337945 3.902272 7.420184 2.565765 2.075214 34 H 3.338728 2.313474 6.390837 3.351786 2.059529 35 H 4.386677 4.978512 6.951289 2.528426 5.199198 36 H 4.789364 3.945045 5.471991 3.109152 5.151972 37 H 3.829576 4.646931 7.094315 3.846516 5.928548 38 H 5.213295 4.582863 6.354683 0.972400 2.490744 39 H 6.454328 4.491387 4.493804 2.326747 3.856756 40 H 6.945966 2.570733 2.607769 5.835693 5.079373 41 H 8.348583 5.191265 2.597027 4.752314 5.400491 42 H 5.815986 3.132153 5.825149 4.845571 2.128366 43 H 2.453220 6.811759 11.101079 6.152365 6.676751 44 H 8.044340 6.176473 6.755974 4.637003 3.129602 45 H 4.442049 8.712703 12.664825 7.040966 8.071786 46 H 4.895418 7.379559 10.105403 3.875943 5.879263 47 H 6.783432 10.855024 14.514984 8.490536 9.718277 48 H 7.107694 9.837688 12.361174 6.141170 8.011427 6 7 8 9 10 6 N 0.000000 7 N 5.127502 0.000000 8 N 6.974576 2.255207 0.000000 9 N 7.611386 10.683645 12.751661 0.000000 10 C 3.200739 2.981466 4.423500 10.326541 0.000000 11 C 2.490471 4.472251 5.863575 10.043049 1.558557 12 C 3.542952 2.429482 3.603141 10.337766 1.548944 13 C 4.650405 3.361978 4.201706 11.773984 1.536020 14 C 3.033260 5.406524 6.925696 10.123530 2.553373 15 C 1.296797 4.929694 6.484667 8.868314 2.546307 16 C 5.508258 4.199752 4.379287 12.879333 2.574754 17 C 5.473648 3.651654 4.517687 12.162323 2.547829 18 C 1.379048 6.023127 7.795235 6.865112 4.408484 19 C 6.841119 5.095156 4.850963 14.178266 3.864487 20 C 6.813193 4.640981 4.975616 13.519010 3.842108 21 C 6.042131 2.199896 1.322903 12.284011 3.533344 22 C 2.313749 6.499848 7.978154 7.767718 4.790069 23 C 7.379490 5.254582 5.111346 14.444930 4.328791 24 C 2.457352 6.731567 8.659774 5.389628 5.511429 25 C 6.437504 1.321988 1.355175 11.788129 4.084865 26 C 3.735587 7.966082 9.809844 4.831766 6.814770 27 C 2.838815 6.452292 8.555138 4.833234 5.539403 28 C 4.872912 8.810314 10.734157 3.509116 7.906568 29 C 4.221540 7.463652 9.596484 3.510561 6.832788 30 C 5.068341 8.587441 10.637951 2.595271 7.915572 31 C 6.469702 9.717093 11.783300 1.159827 9.236658 32 H 3.327570 4.962340 5.977448 10.938610 2.141267 33 H 2.953618 2.718887 4.199687 9.349388 2.163696 34 H 3.978876 3.304609 3.917324 10.979119 2.197512 35 H 2.804709 5.331899 7.108644 9.339619 2.827953 36 H 4.066926 5.511164 6.830774 11.085375 2.770618 37 H 3.275120 6.411629 7.883366 10.192950 3.500308 38 H 3.765292 1.996137 4.086640 9.639104 1.934735 39 H 5.243138 3.552158 4.839673 11.457841 2.711172 40 H 7.577116 5.915341 5.373687 15.021286 4.726319 41 H 7.552834 5.227849 5.582047 13.926098 4.710898 42 H 6.366231 3.227667 2.152016 12.879464 3.923537 43 H 3.356132 7.347538 8.724742 7.732914 5.806327 44 H 7.160543 2.101074 2.149842 11.988102 4.924124 45 H 4.091039 8.424268 10.120897 5.633837 7.123532 46 H 2.468030 5.638070 7.807835 5.651741 4.735006 47 H 5.836211 9.791422 11.655544 3.490588 8.895302 48 H 4.853904 7.547475 9.735222 3.492850 7.144977 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526252 2.528754 0.000000 14 C 1.532115 3.909993 3.078113 0.000000 15 C 1.507329 2.897081 3.869496 2.494696 0.000000 16 C 3.169944 3.087170 1.393689 3.847572 4.491769 17 C 3.562862 3.641473 1.394819 3.623488 4.909771 18 C 3.672238 4.402777 5.887660 4.292493 2.217508 19 C 4.449367 4.387756 2.448824 4.869618 5.830852 20 C 4.740698 4.801024 2.438337 4.686303 6.165440 21 C 4.828562 2.528758 3.455051 6.032555 5.410088 22 C 3.915560 4.544763 6.179277 4.770775 2.436449 23 C 5.074580 5.075569 2.792874 5.197095 6.527615 24 C 4.939419 5.511975 7.017434 5.350469 3.585204 25 C 5.612334 3.474294 4.081735 6.530769 6.170853 26 C 6.159589 6.691761 8.323206 6.587705 4.722711 27 C 5.221370 5.696026 7.002978 5.436115 4.123585 28 C 7.352498 7.803613 9.419782 7.672022 5.972102 29 C 6.582596 6.965227 8.270765 6.703731 5.508378 30 C 7.535453 7.923746 9.398110 7.723674 6.301569 31 C 8.916109 9.246807 10.699511 9.037524 7.718825 32 H 1.093567 2.823436 2.632579 2.150534 2.110572 33 H 2.842563 1.091703 3.462094 4.180640 2.622266 34 H 2.744912 1.089057 2.864839 4.224335 3.064516 35 H 2.166401 4.186604 3.544985 1.090471 2.752859 36 H 2.171145 4.246145 2.707711 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726524 38 H 3.223697 2.422520 2.716315 3.776985 3.753584 39 H 3.747117 3.882959 2.129605 3.621577 4.933987 40 H 5.163911 5.067189 3.424239 5.653260 6.474372 41 H 5.620679 5.709982 3.422457 5.386042 7.020784 42 H 4.985395 2.864713 3.750285 6.271235 5.563175 43 H 4.950675 5.415590 7.178696 5.814332 3.496194 44 H 6.468058 4.457379 4.879947 7.254393 7.021525 45 H 6.339453 6.911452 8.605120 6.862621 4.847037 46 H 4.575698 5.048172 6.140494 4.718297 3.721256 47 H 8.288943 8.730196 10.411782 8.629147 6.866648 48 H 7.048923 7.364333 8.505932 7.056883 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627965 6.794394 0.000000 19 C 1.383786 2.782825 7.989660 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503149 4.153040 6.830205 4.224709 4.786079 22 C 6.652387 7.277876 1.367467 8.007326 8.547404 23 C 2.365087 2.384347 8.633150 1.386047 1.385025 24 C 7.896795 7.766722 1.475716 9.250550 9.139629 25 C 4.675777 4.180478 7.306991 5.288290 4.842673 26 C 9.120810 9.131343 2.510309 10.486272 10.498651 27 C 8.067668 7.524259 2.483249 9.374595 8.902692 28 C 10.308926 10.119092 3.780646 11.667210 11.499405 29 C 9.385731 8.689201 3.762904 10.674522 10.056097 30 C 10.429289 9.923374 4.269876 11.754466 11.300953 31 C 11.776644 11.142499 5.705296 13.086852 12.509678 32 H 2.753431 3.844322 4.310442 3.981216 4.814150 33 H 4.137564 4.473238 3.609985 5.461308 5.725488 34 H 2.924508 4.163909 4.685057 4.205065 5.162250 35 H 4.573159 3.832832 4.106376 5.595525 4.991239 36 H 3.389148 2.998898 5.355536 4.175115 3.850426 37 H 4.567137 4.625701 4.322657 5.534445 5.580565 38 H 3.998041 2.878847 4.908509 5.047145 4.192686 39 H 3.350037 1.083006 6.583923 3.865787 2.146103 40 H 2.151686 3.865191 8.644955 1.082420 3.409506 41 H 3.838781 2.163384 8.899945 3.399324 1.083099 42 H 3.403230 4.637634 7.079727 4.051986 5.151387 43 H 7.569220 8.314969 2.211930 8.913811 9.571538 44 H 5.560411 4.719855 8.034840 6.055917 5.273252 45 H 9.259948 9.533223 2.740589 10.625849 10.873237 46 H 7.289232 6.552377 2.671270 8.554088 7.922539 47 H 11.249151 11.154621 4.655520 12.615051 12.532638 48 H 9.710397 8.759412 4.630188 10.945409 10.094103 21 22 23 24 25 21 C 0.000000 22 C 6.879729 0.000000 23 C 4.794273 8.841031 0.000000 24 C 7.831669 2.538568 9.780700 0.000000 25 C 2.090242 7.712190 5.337707 8.008292 0.000000 26 C 8.956325 3.033329 11.088178 1.400292 9.210059 27 C 7.899068 3.763339 9.717079 1.400087 7.713727 28 C 9.984853 4.413439 12.185815 2.421515 10.026695 29 C 9.045029 4.946594 10.946904 2.421522 8.666572 30 C 10.025986 5.209404 12.123471 2.794359 9.781370 31 C 11.256968 6.620917 13.394924 4.229802 10.860520 32 H 4.832051 4.222210 4.842536 5.693606 5.970143 33 H 3.240695 3.837335 6.111862 4.603663 3.883706 34 H 2.645461 4.506840 5.150953 5.941775 4.135717 35 H 6.340961 4.877885 5.741595 4.913147 6.511716 36 H 6.021105 5.792347 4.342330 6.410444 6.494742 37 H 6.910499 4.659001 5.957930 5.393344 7.551699 38 H 3.707480 5.653496 5.091706 5.580992 3.188968 39 H 4.605860 7.257934 3.369882 7.385674 4.197520 40 H 4.711254 8.512579 2.161110 9.970305 6.014903 41 H 5.593959 9.417499 2.143793 9.809656 5.321477 42 H 1.080347 6.925076 4.875370 8.200741 3.149627 43 H 7.618108 1.079845 9.810926 2.943215 8.516131 44 H 3.134324 8.550989 5.900638 8.600368 1.080344 45 H 9.173188 2.746519 11.342642 2.161853 9.651701 46 H 7.210058 4.023730 8.801603 2.145956 6.906198 47 H 10.885115 5.077514 13.182004 3.404453 10.989014 48 H 9.312371 5.884862 11.087666 3.404658 8.695671 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805046 6.145931 8.074119 7.524360 8.389760 33 H 5.744740 4.810685 6.817055 6.047983 6.948000 34 H 7.008033 6.345495 8.214016 7.654690 8.499812 35 H 6.208008 4.753264 7.158072 5.933567 7.041446 36 H 7.668586 6.415688 8.736030 7.653722 8.731086 37 H 6.494405 5.650611 7.607821 6.897240 7.785099 38 H 6.940088 5.166846 7.779492 6.241396 7.477350 39 H 8.778624 6.965429 9.658683 8.037773 9.330825 40 H 11.148105 10.201854 12.377757 11.529000 12.553613 41 H 11.191359 9.445580 12.119487 10.520479 11.815849 42 H 9.257197 8.434482 10.368239 9.638369 10.542307 43 H 2.931363 4.299554 4.260164 5.300617 5.284875 44 H 9.805609 8.155463 10.514838 8.988978 10.142691 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261748 3.316125 0.000000 34 H 9.863766 2.595877 1.778730 0.000000 35 H 8.290717 3.058536 4.274442 4.726638 0.000000 36 H 10.018354 2.494293 4.741463 4.533668 1.776111 37 H 9.103986 2.475912 4.896142 4.856739 1.774528 38 H 8.643477 4.034869 2.566642 3.477957 3.475486 39 H 10.481062 4.297680 4.508466 4.620043 3.511442 40 H 13.912670 4.513628 6.141315 4.679867 6.473339 41 H 12.961100 5.788879 6.573287 6.162815 5.545006 42 H 11.821728 4.754472 3.634859 2.541871 6.739248 43 H 6.625174 5.158061 4.668459 5.281222 5.936023 44 H 11.126437 6.907395 4.773587 5.187332 7.119401 45 H 4.584070 6.830942 6.002444 7.062417 6.641844 46 H 4.598855 5.583469 4.264761 5.810344 3.948694 47 H 2.674809 8.949363 7.732870 9.072826 8.159126 48 H 2.675666 8.055524 6.498029 8.157917 6.177758 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975362 4.812362 0.000000 39 H 3.135348 4.678216 2.401710 0.000000 40 H 4.986888 6.192084 6.023742 4.948128 0.000000 41 H 4.510852 6.278302 4.741081 2.495396 4.297308 42 H 6.247486 7.042240 4.523980 5.261214 4.306528 43 H 6.831422 5.626104 6.641832 8.315990 9.351585 44 H 7.182069 8.308156 3.713297 4.573609 6.813155 45 H 7.950686 6.658852 7.493784 9.290993 11.200000 46 H 5.620714 5.092371 4.207777 5.937767 9.433578 47 H 9.705376 8.495287 8.826155 10.719879 13.288433 48 H 7.922203 7.343370 6.295813 8.002681 11.857120 41 42 43 44 45 41 H 0.000000 42 H 6.049631 0.000000 43 H 10.460690 7.595458 0.000000 44 H 5.553269 4.165320 9.357873 0.000000 45 H 11.635335 9.351962 2.297315 10.328852 0.000000 46 H 8.421682 7.814541 4.764755 7.318271 4.294074 47 H 13.172888 11.221994 4.718017 11.487173 2.455936 48 H 10.455782 9.999482 6.316580 8.894822 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833366 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6008993728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5587605083 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3181 618. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000369 -0.000002799 -0.000001858 2 9 0.000000263 -0.000001891 -0.000000372 3 9 -0.000000205 0.000001555 0.000000163 4 8 -0.000000243 0.000001310 0.000000460 5 7 0.000000387 -0.000000640 0.000002878 6 7 0.000000059 -0.000000461 -0.000001283 7 7 0.000000137 0.000000606 0.000003226 8 7 0.000000252 -0.000000794 0.000004444 9 7 -0.000000237 0.000001686 -0.000000166 10 6 0.000000001 0.000000077 0.000000075 11 6 0.000000028 -0.000000263 -0.000001481 12 6 0.000000091 -0.000001215 0.000001130 13 6 -0.000000061 0.000000435 0.000000095 14 6 -0.000000174 0.000000941 -0.000002539 15 6 0.000000175 -0.000001042 -0.000001520 16 6 0.000000047 -0.000000570 -0.000000146 17 6 -0.000000307 0.000002003 0.000000355 18 6 0.000000149 -0.000001229 -0.000001384 19 6 0.000000016 -0.000000180 -0.000000148 20 6 -0.000000342 0.000002281 0.000000395 21 6 -0.000000112 -0.000001339 0.000003141 22 6 0.000000353 -0.000002539 -0.000001684 23 6 -0.000000171 0.000001211 0.000000139 24 6 0.000000067 -0.000000591 -0.000001136 25 6 -0.000000203 0.000000456 0.000004609 26 6 0.000000198 -0.000001474 -0.000001543 27 6 -0.000000130 0.000000895 -0.000000508 28 6 0.000000110 -0.000000774 -0.000001285 29 6 -0.000000184 0.000001371 -0.000000256 30 6 -0.000000063 0.000000580 -0.000000626 31 6 -0.000000230 0.000001176 -0.000000347 32 1 0.000000167 -0.000001139 -0.000001808 33 1 0.000000200 -0.000001217 0.000001219 34 1 0.000000352 -0.000002063 0.000000886 35 1 -0.000000283 0.000001786 -0.000002228 36 1 -0.000000239 0.000001404 -0.000002545 37 1 -0.000000107 0.000000578 -0.000003649 38 1 -0.000000151 0.000001487 0.000001578 39 1 -0.000000388 0.000002725 0.000000532 40 1 0.000000154 -0.000001034 -0.000000324 41 1 -0.000000479 0.000003384 0.000000598 42 1 0.000000388 -0.000002384 0.000002975 43 1 0.000000494 -0.000003509 -0.000001791 44 1 -0.000000117 0.000001262 0.000005306 45 1 0.000000336 -0.000002485 -0.000001969 46 1 -0.000000202 0.000001388 -0.000000271 47 1 0.000000187 -0.000001433 -0.000001522 48 1 -0.000000354 0.000002466 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005306 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000046 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= -4.18D-11 DEPred=-2.62D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-6.40621926D-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= 3.02648240D-03 Quartic linear search produced a step of -0.19804. Iteration 1 RMS(Cart)= 0.00000583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 -0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 0.00000 -0.00000 0.00000 -0.00000 2.19176 R16 2.94525 -0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 -0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 -0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 0.00000 -0.00000 2.06654 R22 2.06302 0.00000 -0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 -0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 -0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 -0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 0.00000 -0.00000 2.06069 R27 2.06469 0.00000 -0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 0.00000 -0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 -0.00000 0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 -0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 0.00000 0.00000 2.64578 R42 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 0.00000 0.00000 -0.00000 0.00000 2.61830 R44 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 -0.00000 -0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 0.00000 -0.00000 0.00000 1.87569 A3 2.09721 0.00000 -0.00000 0.00000 -0.00000 2.09721 A4 1.91070 -0.00000 -0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 -0.00000 -0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 0.00000 -0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 -0.00000 -0.00000 0.00000 0.00000 1.87538 A10 1.90163 0.00000 -0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 0.00000 -0.00000 0.00000 0.00000 1.92960 A12 1.92490 0.00000 -0.00000 0.00000 -0.00000 1.92490 A13 1.91008 -0.00000 0.00000 -0.00000 0.00000 1.91008 A14 1.92177 -0.00000 -0.00000 0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 -0.00000 0.00000 0.00000 1.94445 A16 1.95992 0.00000 -0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87472 -0.00000 0.00000 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2.08228 0.00000 -0.00000 0.00000 0.00000 2.08228 A40 2.04210 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 A41 2.15878 -0.00000 0.00000 -0.00000 0.00000 2.15878 A42 2.13251 -0.00000 -0.00000 0.00000 0.00000 2.13251 A43 2.05890 0.00000 0.00000 0.00000 0.00000 2.05890 A44 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A45 2.00355 -0.00000 0.00000 0.00000 0.00000 2.00355 A46 2.07296 -0.00000 0.00000 0.00000 0.00000 2.07296 A47 2.20659 0.00000 -0.00000 -0.00000 -0.00000 2.20659 A48 2.04676 0.00000 -0.00000 0.00000 0.00000 2.04676 A49 2.11199 -0.00000 0.00000 0.00000 0.00000 2.11199 A50 2.12443 0.00000 0.00000 -0.00000 -0.00000 2.12443 A51 2.06676 0.00000 0.00000 -0.00000 0.00000 2.06676 A52 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A53 2.09606 -0.00000 -0.00000 0.00000 0.00000 2.09606 A54 1.92810 0.00000 0.00000 0.00000 0.00000 1.92810 A55 2.14125 -0.00000 0.00000 -0.00000 -0.00000 2.14125 A56 2.21382 0.00000 -0.00000 0.00000 0.00000 2.21382 A57 1.92114 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.365666D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758887 -1.708897 2.595365 2 9 0 -3.549899 -0.981855 1.771366 3 9 0 -6.992978 -0.952886 -1.393268 4 8 0 -0.814893 0.231190 -1.270369 5 7 0 -2.111722 2.017693 0.699427 6 7 0 1.553704 -1.055947 0.250855 7 7 0 -1.843993 2.724640 -0.423031 8 7 0 -3.651456 3.571104 0.626984 9 7 0 8.626121 1.001745 -1.667482 10 6 0 -1.512630 -0.224618 -0.138027 11 6 0 -0.879757 -1.584679 0.284828 12 6 0 -1.359973 0.815569 0.999487 13 6 0 -2.998398 -0.432618 -0.467549 14 6 0 -0.817426 -2.562698 -0.892869 15 6 0 0.487347 -1.413744 0.896259 16 6 0 -3.943222 -0.796305 0.490266 17 6 0 -3.470652 -0.255255 -1.767948 18 6 0 2.655983 -0.987371 1.076717 19 6 0 -5.286858 -0.977070 0.213085 20 6 0 -4.810288 -0.426558 -2.099268 21 6 0 -3.195479 2.528527 1.301663 22 6 0 2.413460 -1.305287 2.384416 23 6 0 -5.696581 -0.784498 -1.096942 24 6 0 3.950454 -0.574594 0.500786 25 6 0 -2.794213 3.643728 -0.420088 26 6 0 5.148903 -0.723969 1.209465 27 6 0 3.985161 -0.018179 -0.783520 28 6 0 6.353258 -0.318259 0.657507 29 6 0 5.184377 0.389008 -1.346556 30 6 0 6.374167 0.241667 -0.625171 31 6 0 7.619614 0.661832 -1.202078 32 1 0 -1.533295 -2.001975 1.055957 33 1 0 -0.304788 1.077917 1.097329 34 1 0 -1.724106 0.427693 1.949753 35 1 0 -0.155896 -2.177038 -1.669252 36 1 0 -1.812404 -2.713211 -1.318436 37 1 0 -0.436379 -3.529181 -0.554807 38 1 0 -1.006734 1.179324 -1.369375 39 1 0 -2.756414 0.018033 -2.534811 40 1 0 -5.984389 -1.255934 0.992390 41 1 0 -5.164701 -0.286474 -3.113108 42 1 0 -3.603690 2.118392 2.213969 43 1 0 3.097937 -1.312054 3.219587 44 1 0 -2.863451 4.390508 -1.197692 45 1 0 5.150330 -1.171945 2.196981 46 1 0 3.058046 0.092316 -1.333326 47 1 0 7.277071 -0.438564 1.211715 48 1 0 5.203445 0.821590 -2.340408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446706 0.000000 3 F 8.750552 4.676596 0.000000 4 O 4.602675 4.266602 6.291731 0.000000 5 N 5.071730 3.494952 6.085259 2.958624 0.000000 6 N 2.560235 5.325805 8.703995 3.095334 4.804563 7 N 5.961706 4.632882 6.401375 2.827423 1.353280 8 N 7.155701 4.695675 5.976092 4.775046 2.188404 9 N 9.349482 12.806865 15.743317 9.480728 11.042449 10 C 3.851533 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114939 6.370764 2.391699 3.829715 12 C 3.661874 2.936376 6.370514 2.406420 1.449229 13 C 5.012735 2.370349 4.133316 2.419268 2.855180 14 C 3.921927 4.130813 6.401510 2.819277 5.019023 15 C 1.745798 4.153516 7.836427 3.015944 4.309137 16 C 5.232026 1.352905 3.587928 3.733902 3.364034 17 C 6.248246 3.613997 3.610243 2.745409 3.619520 18 C 2.534929 6.244641 9.960144 4.363563 5.648342 19 C 6.539255 2.333515 2.343459 4.864052 4.391653 20 C 7.395923 4.108375 2.353634 4.133145 4.592310 21 C 5.938555 3.559357 5.814111 4.190501 1.340958 22 C 1.716104 6.003506 10.142789 5.112776 5.861626 23 C 7.494045 3.588090 1.340451 4.989247 4.891874 24 C 3.982462 7.618106 11.112572 5.147311 6.596165 25 C 7.097046 5.173930 6.301235 4.035604 2.088803 26 C 4.707764 8.720745 12.419819 6.529071 7.777758 27 C 4.968323 8.014564 11.034718 4.831120 6.596657 28 C 6.081624 9.987670 13.517782 7.443184 8.781475 29 C 6.286884 9.374875 12.251157 6.001829 7.750596 30 C 6.760763 10.282386 13.442376 7.217961 8.770356 31 C 8.192100 11.674805 14.702779 8.445769 10.007646 32 H 2.776648 2.370473 6.075148 3.303774 4.076693 33 H 3.337941 3.902272 7.420183 2.565765 2.075214 34 H 3.338725 2.313475 6.390838 3.351786 2.059529 35 H 4.386678 4.978511 6.951288 2.528428 5.199199 36 H 4.789366 3.945042 5.471991 3.109153 5.151972 37 H 3.829579 4.646930 7.094315 3.846517 5.928548 38 H 5.213291 4.582863 6.354683 0.972400 2.490744 39 H 6.454327 4.491387 4.493804 2.326748 3.856756 40 H 6.945968 2.570733 2.607768 5.835693 5.079371 41 H 8.348583 5.191265 2.597027 4.752315 5.400490 42 H 5.815985 3.132144 5.825134 4.845568 2.128366 43 H 2.453221 6.811761 11.101081 6.152361 6.676748 44 H 8.044336 6.176472 6.755968 4.637003 3.129602 45 H 4.442049 8.712707 12.664826 7.040965 8.071794 46 H 4.895417 7.379559 10.105401 3.875940 5.879257 47 H 6.783433 10.855029 14.514984 8.490536 9.718286 48 H 7.107694 9.837689 12.361172 6.141168 8.011425 6 7 8 9 10 6 N 0.000000 7 N 5.127504 0.000000 8 N 6.974579 2.255207 0.000000 9 N 7.611386 10.683647 12.751670 0.000000 10 C 3.200740 2.981467 4.423497 10.326542 0.000000 11 C 2.490471 4.472252 5.863572 10.043049 1.558557 12 C 3.542955 2.429482 3.603141 10.337769 1.548945 13 C 4.650405 3.361980 4.201699 11.773983 1.536020 14 C 3.033259 5.406526 6.925691 10.123531 2.553373 15 C 1.296797 4.929695 6.484667 8.868314 2.546306 16 C 5.508259 4.199753 4.379279 12.879334 2.574754 17 C 5.473648 3.651656 4.517678 12.162321 2.547829 18 C 1.379047 6.023126 7.795238 6.865111 4.408484 19 C 6.841121 5.095156 4.850952 14.178266 3.864488 20 C 6.813192 4.640983 4.975605 13.519008 3.842108 21 C 6.042134 2.199896 1.322903 12.284019 3.533341 22 C 2.313750 6.499844 7.978155 7.767718 4.790067 23 C 7.379490 5.254583 5.111333 14.444929 4.328791 24 C 2.457353 6.731567 8.659779 5.389628 5.511429 25 C 6.437506 1.321988 1.355175 11.788134 4.084864 26 C 3.735586 7.966087 9.809855 4.831766 6.814771 27 C 2.838816 6.452289 8.555138 4.833233 5.539402 28 C 4.872912 8.810318 10.734168 3.509116 7.906569 29 C 4.221541 7.463649 9.596486 3.510561 6.832787 30 C 5.068342 8.587442 10.637958 2.595271 7.915572 31 C 6.469702 9.717095 11.783308 1.159827 9.236659 32 H 3.327570 4.962341 5.977443 10.938610 2.141267 33 H 2.953623 2.718886 4.199689 9.349392 2.163697 34 H 3.978879 3.304609 3.917324 10.979122 2.197512 35 H 2.804708 5.331902 7.108641 9.339620 2.827954 36 H 4.066925 5.511167 6.830767 11.085375 2.770618 37 H 3.275119 6.411631 7.883362 10.192950 3.500308 38 H 3.765292 1.996139 4.086639 9.639103 1.934735 39 H 5.243137 3.552161 4.839665 11.457838 2.711172 40 H 7.577118 5.915342 5.373676 15.021287 4.726319 41 H 7.552833 5.227851 5.582035 13.926095 4.710898 42 H 6.366235 3.227668 2.152016 12.879473 3.923533 43 H 3.356132 7.347532 8.724742 7.732912 5.806325 44 H 7.160545 2.101074 2.149842 11.988106 4.924123 45 H 4.091037 8.424274 10.120911 5.633837 7.123533 46 H 2.468032 5.638063 7.807829 5.651741 4.735004 47 H 5.836210 9.791428 11.655559 3.490587 8.895303 48 H 4.853905 7.547470 9.735220 3.492850 7.144976 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909994 3.078112 0.000000 15 C 1.507329 2.897082 3.869496 2.494696 0.000000 16 C 3.169945 3.087170 1.393689 3.847570 4.491770 17 C 3.562863 3.641473 1.394819 3.623488 4.909771 18 C 3.672237 4.402779 5.887660 4.292493 2.217508 19 C 4.449367 4.387756 2.448824 4.869617 5.830854 20 C 4.740699 4.801024 2.438337 4.686303 6.165440 21 C 4.828559 2.528758 3.455045 6.032551 5.410089 22 C 3.915560 4.544761 6.179277 4.770776 2.436449 23 C 5.074581 5.075568 2.792875 5.197095 6.527616 24 C 4.939419 5.511978 7.017434 5.350469 3.585203 25 C 5.612333 3.474294 4.081733 6.530768 6.170853 26 C 6.159588 6.691766 8.323207 6.587702 4.722710 27 C 5.221372 5.696025 7.002977 5.436118 4.123586 28 C 7.352497 7.803618 9.419782 7.672019 5.972101 29 C 6.582597 6.965228 8.270764 6.703734 5.508378 30 C 7.535453 7.923749 9.398110 7.723674 6.301569 31 C 8.916110 9.246810 10.699511 9.037525 7.718825 32 H 1.093567 2.823434 2.632580 2.150535 2.110572 33 H 2.842563 1.091703 3.462094 4.180642 2.622267 34 H 2.744912 1.089057 2.864839 4.224335 3.064517 35 H 2.166401 4.186605 3.544984 1.090471 2.752859 36 H 2.171145 4.246144 2.707710 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726524 38 H 3.223697 2.422520 2.716316 3.776986 3.753582 39 H 3.747118 3.882959 2.129605 3.621577 4.933986 40 H 5.163912 5.067188 3.424239 5.653259 6.474374 41 H 5.620680 5.709981 3.422457 5.386043 7.020784 42 H 4.985391 2.864713 3.750276 6.271228 5.563176 43 H 4.950675 5.415587 7.178696 5.814333 3.496194 44 H 6.468057 4.457379 4.879945 7.254392 7.021525 45 H 6.339451 6.911458 8.605120 6.862615 4.847036 46 H 4.575700 5.048169 6.140492 4.718304 3.721258 47 H 8.288942 8.730202 10.411783 8.629143 6.866647 48 H 7.048925 7.364332 8.505931 7.056888 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627966 6.794393 0.000000 19 C 1.383786 2.782825 7.989662 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503141 4.153032 6.830209 4.224699 4.786070 22 C 6.652388 7.277875 1.367467 8.007328 8.547404 23 C 2.365087 2.384347 8.633150 1.386048 1.385025 24 C 7.896796 7.766721 1.475716 9.250551 9.139628 25 C 4.675774 4.180474 7.306993 5.288285 4.842667 26 C 9.120812 9.131342 2.510309 10.486274 10.498650 27 C 8.067668 7.524257 2.483249 9.374595 8.902690 28 C 10.308928 10.119091 3.780646 11.667212 11.499403 29 C 9.385731 8.689199 3.762904 10.674522 10.056095 30 C 10.429290 9.923373 4.269876 11.754467 11.300952 31 C 11.776644 11.142497 5.705296 13.086852 12.509676 32 H 2.753433 3.844323 4.310442 3.981218 4.814152 33 H 4.137564 4.473237 3.609987 5.461307 5.725487 34 H 2.924509 4.163910 4.685059 4.205066 5.162251 35 H 4.573158 3.832832 4.106376 5.595524 4.991238 36 H 3.389146 2.998899 5.355536 4.175113 3.850426 37 H 4.567136 4.625702 4.322658 5.534445 5.580565 38 H 3.998041 2.878848 4.908506 5.047145 4.192686 39 H 3.350037 1.083006 6.583921 3.865787 2.146103 40 H 2.151686 3.865191 8.644957 1.082420 3.409506 41 H 3.838781 2.163384 8.899943 3.399324 1.083099 42 H 3.403219 4.637624 7.079732 4.051972 5.151374 43 H 7.569221 8.314968 2.211930 8.913812 9.571538 44 H 5.560408 4.719851 8.034841 6.055913 5.273247 45 H 9.259950 9.533222 2.740589 10.625851 10.873236 46 H 7.289231 6.552374 2.671270 8.554087 7.922536 47 H 11.249153 11.154620 4.655520 12.615053 12.532637 48 H 9.710397 8.759410 4.630188 10.945408 10.094100 21 22 23 24 25 21 C 0.000000 22 C 6.879730 0.000000 23 C 4.794262 8.841032 0.000000 24 C 7.831675 2.538568 9.780700 0.000000 25 C 2.090241 7.712188 5.337701 8.008295 0.000000 26 C 8.956335 3.033330 11.088179 1.400292 9.210066 27 C 7.899069 3.763338 9.717078 1.400087 7.713725 28 C 9.984864 4.413439 12.185815 2.421514 10.026703 29 C 9.045032 4.946593 10.946903 2.421522 8.666571 30 C 10.025993 5.209403 12.123471 2.794359 9.781374 31 C 11.256975 6.620917 13.394923 4.229802 10.860525 32 H 4.832047 4.222210 4.842538 5.693606 5.970141 33 H 3.240697 3.837334 6.111861 4.603667 3.883706 34 H 2.645461 4.506839 5.150953 5.941777 4.135717 35 H 6.340958 4.877886 5.741594 4.913147 6.511716 36 H 6.021099 5.792348 4.342329 6.410444 6.494740 37 H 6.910495 4.659004 5.957930 5.393344 7.551698 38 H 3.707478 5.653492 5.091707 5.580990 3.188968 39 H 4.605854 7.257932 3.369882 7.385672 4.197517 40 H 4.711244 8.512581 2.161110 9.970307 6.014898 41 H 5.593949 9.417498 2.143793 9.809654 5.321472 42 H 1.080347 6.925079 4.875356 8.200748 3.149627 43 H 7.618109 1.079845 9.810927 2.943215 8.516128 44 H 3.134324 8.550986 5.900632 8.600370 1.080344 45 H 9.173202 2.746520 11.342642 2.161853 9.651711 46 H 7.210053 4.023729 8.801601 2.145956 6.906191 47 H 10.885129 5.077514 13.182004 3.404453 10.989025 48 H 9.312370 5.884861 11.087664 3.404658 8.695667 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805045 6.145932 8.074118 7.524360 8.389760 33 H 5.744747 4.810684 6.817062 6.047984 6.948004 34 H 7.008038 6.345495 8.214021 7.654691 8.499815 35 H 6.208004 4.753267 7.158069 5.933570 7.041446 36 H 7.668583 6.415691 8.736028 7.653725 8.731086 37 H 6.494400 5.650616 7.607817 6.897244 7.785099 38 H 6.940087 5.166842 7.779491 6.241393 7.477349 39 H 8.778622 6.965427 9.658680 8.037770 9.330822 40 H 11.148108 10.201854 12.377759 11.529001 12.553614 41 H 11.191357 9.445578 12.119485 10.520476 11.815847 42 H 9.257209 8.434484 10.368252 9.638373 10.542316 43 H 2.931364 4.299552 4.260164 5.300614 5.284874 44 H 9.805615 8.155460 10.514845 8.988976 10.142694 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261752 3.316124 0.000000 34 H 9.863770 2.595875 1.778730 0.000000 35 H 8.290717 3.058536 4.274445 4.726638 0.000000 36 H 10.018354 2.494293 4.741464 4.533667 1.776111 37 H 9.103986 2.475912 4.896143 4.856739 1.774528 38 H 8.643475 4.034869 2.566640 3.477957 3.475488 39 H 10.481059 4.297682 4.508466 4.620043 3.511442 40 H 13.912671 4.513630 6.141314 4.679868 6.473338 41 H 12.961097 5.788882 6.573286 6.162815 5.545005 42 H 11.821738 4.754467 3.634862 2.541871 6.739244 43 H 6.625173 5.158061 4.668456 5.281220 5.936024 44 H 11.126441 6.907393 4.773587 5.187332 7.119402 45 H 4.584070 6.830940 6.002453 7.062424 6.641838 46 H 4.598855 5.583471 4.264757 5.810341 3.948702 47 H 2.674809 8.949362 7.732877 9.072832 8.159122 48 H 2.675666 8.055525 6.498028 8.157916 6.177763 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975364 4.812363 0.000000 39 H 3.135349 4.678216 2.401711 0.000000 40 H 4.986886 6.192083 6.023742 4.948128 0.000000 41 H 4.510852 6.278302 4.741082 2.495395 4.297308 42 H 6.247477 7.042234 4.523978 5.261206 4.306514 43 H 6.831423 5.626107 6.641827 8.315988 9.351588 44 H 7.182067 8.308155 3.713297 4.573607 6.813151 45 H 7.950681 6.658845 7.493785 9.290991 11.200003 46 H 5.620720 5.092380 4.207770 5.937764 9.433577 47 H 9.705372 8.495282 8.826156 10.719877 13.288436 48 H 7.922208 7.343377 6.295808 8.002678 11.857120 41 42 43 44 45 41 H 0.000000 42 H 6.049619 0.000000 43 H 10.460689 7.595461 0.000000 44 H 5.553263 4.165320 9.357869 0.000000 45 H 11.635333 9.351977 2.297319 10.328861 0.000000 46 H 8.421679 7.814538 4.764752 7.318263 4.294074 47 H 13.172886 11.222010 4.718019 11.487183 2.455936 48 H 10.455779 9.999483 6.316577 8.894817 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833369 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6010970440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5589581561 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2025 91. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1609 961. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000376 -0.000002865 -0.000001861 2 9 0.000000280 -0.000001883 -0.000000396 3 9 -0.000000216 0.000001545 0.000000161 4 8 -0.000000247 0.000001300 0.000000423 5 7 0.000000350 -0.000000817 0.000002935 6 7 0.000000017 -0.000000241 -0.000001238 7 7 -0.000000031 0.000000388 0.000002943 8 7 0.000000478 -0.000000720 0.000004490 9 7 -0.000000229 0.000001679 -0.000000172 10 6 0.000000022 0.000000121 0.000000114 11 6 0.000000022 -0.000000286 -0.000001421 12 6 0.000000112 -0.000001304 0.000001094 13 6 -0.000000048 0.000000477 0.000000146 14 6 -0.000000170 0.000000974 -0.000002528 15 6 0.000000149 -0.000001063 -0.000001565 16 6 0.000000046 -0.000000534 -0.000000121 17 6 -0.000000333 0.000001976 0.000000299 18 6 0.000000189 -0.000001247 -0.000001402 19 6 -0.000000003 -0.000000193 -0.000000182 20 6 -0.000000327 0.000002281 0.000000399 21 6 -0.000000143 -0.000001144 0.000003173 22 6 0.000000377 -0.000002601 -0.000001704 23 6 -0.000000151 0.000001196 0.000000170 24 6 0.000000032 -0.000000578 -0.000001143 25 6 -0.000000307 0.000000564 0.000004742 26 6 0.000000188 -0.000001399 -0.000001492 27 6 -0.000000127 0.000000804 -0.000000512 28 6 0.000000106 -0.000000724 -0.000001219 29 6 -0.000000195 0.000001304 -0.000000307 30 6 -0.000000069 0.000000577 -0.000000639 31 6 -0.000000205 0.000001200 -0.000000362 32 1 0.000000151 -0.000001159 -0.000001817 33 1 0.000000222 -0.000001210 0.000001235 34 1 0.000000331 -0.000002047 0.000000883 35 1 -0.000000280 0.000001788 -0.000002241 36 1 -0.000000232 0.000001406 -0.000002542 37 1 -0.000000104 0.000000582 -0.000003648 38 1 -0.000000172 0.000001497 0.000001556 39 1 -0.000000368 0.000002747 0.000000547 40 1 0.000000160 -0.000001038 -0.000000322 41 1 -0.000000477 0.000003381 0.000000597 42 1 0.000000451 -0.000002366 0.000003002 43 1 0.000000506 -0.000003551 -0.000001797 44 1 -0.000000101 0.000001244 0.000005295 45 1 0.000000325 -0.000002417 -0.000001937 46 1 -0.000000188 0.000001321 -0.000000302 47 1 0.000000178 -0.000001360 -0.000001483 48 1 -0.000000346 0.000002397 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005295 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000504 RMS 0.000000096 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= 3.23D-11 DEPred=-1.37D-11 R=-2.36D+00 Trust test=-2.36D+00 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.48969454D-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= 3.02648244D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 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0.00000 -0.00525 D121 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.489846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758880 -1.708922 2.595347 2 9 0 -3.549891 -0.981842 1.771370 3 9 0 -6.992986 -0.952904 -1.393249 4 8 0 -0.814904 0.231191 -1.270388 5 7 0 -2.111714 2.017695 0.699423 6 7 0 1.553701 -1.055942 0.250847 7 7 0 -1.844009 2.724633 -0.423047 8 7 0 -3.651426 3.571130 0.627022 9 7 0 8.626128 1.001746 -1.667460 10 6 0 -1.512633 -0.224617 -0.138041 11 6 0 -0.879760 -1.584680 0.284809 12 6 0 -1.359964 0.815568 0.999472 13 6 0 -2.998404 -0.432617 -0.467551 14 6 0 -0.817426 -2.562692 -0.892893 15 6 0 0.487343 -1.413748 0.896245 16 6 0 -3.943221 -0.796300 0.490270 17 6 0 -3.470665 -0.255262 -1.767949 18 6 0 2.655979 -0.987374 1.076713 19 6 0 -5.286858 -0.977070 0.213097 20 6 0 -4.810301 -0.426572 -2.099261 21 6 0 -3.195444 2.528549 1.301691 22 6 0 2.413453 -1.305308 2.384407 23 6 0 -5.696589 -0.784508 -1.096929 24 6 0 3.950452 -0.574592 0.500789 25 6 0 -2.794216 3.643736 -0.420077 26 6 0 5.148893 -0.723935 1.209487 27 6 0 3.985167 -0.018207 -0.783530 28 6 0 6.353250 -0.318223 0.657534 29 6 0 5.184386 0.388979 -1.346562 30 6 0 6.374168 0.241670 -0.625158 31 6 0 7.619617 0.661835 -1.202060 32 1 0 -1.533299 -2.001980 1.055934 33 1 0 -0.304778 1.077915 1.097303 34 1 0 -1.724087 0.427694 1.949743 35 1 0 -0.155895 -2.177027 -1.669274 36 1 0 -1.812403 -2.713203 -1.318463 37 1 0 -0.436378 -3.529176 -0.554836 38 1 0 -1.006751 1.179323 -1.369395 39 1 0 -2.756431 0.018022 -2.534818 40 1 0 -5.984385 -1.255932 0.992408 41 1 0 -5.164720 -0.286497 -3.113101 42 1 0 -3.603631 2.118425 2.214012 43 1 0 3.097928 -1.312089 3.219579 44 1 0 -2.863466 4.390513 -1.197683 45 1 0 5.150314 -1.171885 2.197014 46 1 0 3.058059 0.092261 -1.333351 47 1 0 7.277057 -0.438502 1.211758 48 1 0 5.203461 0.821535 -2.340425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446694 0.000000 3 F 8.750536 4.676596 0.000000 4 O 4.602689 4.266602 6.291730 0.000000 5 N 5.071737 3.494946 6.085273 2.958627 0.000000 6 N 2.560235 5.325798 8.703995 3.095344 4.804553 7 N 5.961723 4.632867 6.401370 2.827419 1.353280 8 N 7.155700 4.695678 5.976153 4.775062 2.188404 9 N 9.349483 12.806857 15.743334 9.480744 11.042442 10 C 3.851537 2.893036 5.669235 1.405986 2.467429 11 C 2.835342 3.114944 6.370757 2.391700 3.829716 12 C 3.661880 2.936373 6.370521 2.406420 1.449229 13 C 5.012732 2.370349 4.133316 2.419268 2.855184 14 C 3.921924 4.130829 6.401508 2.819271 5.019024 15 C 1.745798 4.153510 7.836420 3.015952 4.309134 16 C 5.232015 1.352905 3.587928 3.733902 3.364035 17 C 6.248242 3.613997 3.610243 2.745408 3.619532 18 C 2.534929 6.244629 9.960141 4.363578 5.648335 19 C 6.539241 2.333515 2.343459 4.864052 4.391660 20 C 7.395914 4.108375 2.353634 4.133144 4.592325 21 C 5.938551 3.559365 5.814167 4.190515 1.340958 22 C 1.716103 6.003491 10.142778 5.112792 5.861625 23 C 7.494032 3.588090 1.340451 4.989246 4.891886 24 C 3.982463 7.618095 11.112575 5.147326 6.596155 25 C 7.097057 5.173921 6.301257 4.035613 2.088803 26 C 4.707762 8.720727 12.419818 6.529083 7.777732 27 C 4.968325 8.014562 11.034730 4.831141 6.596667 28 C 6.081623 9.987653 13.517786 7.443196 8.781451 29 C 6.286887 9.374873 12.251172 6.001849 7.750603 30 C 6.760764 10.282377 13.442387 7.217977 8.770347 31 C 8.192101 11.674797 14.702793 8.445785 10.007638 32 H 2.776645 2.370480 6.075133 3.303773 4.076697 33 H 3.337958 3.902272 7.420189 2.565761 2.075214 34 H 3.338720 2.313475 6.390848 3.351786 2.059529 35 H 4.386676 4.978524 6.951293 2.528422 5.199197 36 H 4.789362 3.945066 5.471990 3.109143 5.151975 37 H 3.829572 4.646946 7.094309 3.846512 5.928550 38 H 5.213309 4.582859 6.354681 0.972401 2.490747 39 H 6.454327 4.491387 4.493804 2.326747 3.856769 40 H 6.945951 2.570733 2.607769 5.835693 5.079376 41 H 8.348575 5.191265 2.597027 4.752314 5.400508 42 H 5.815970 3.132167 5.825214 4.845585 2.128366 43 H 2.453220 6.811745 11.101069 6.152379 6.676752 44 H 8.044351 6.176459 6.755982 4.637010 3.129602 45 H 4.442046 8.712684 12.664820 7.040975 8.071757 46 H 4.895422 7.379566 10.105417 3.875966 5.879287 47 H 6.783430 10.855008 14.514985 8.490546 9.718252 48 H 7.107697 9.837692 12.361193 6.141189 8.011446 6 7 8 9 10 6 N 0.000000 7 N 5.127506 0.000000 8 N 6.974571 2.255207 0.000000 9 N 7.611386 10.683664 12.751655 0.000000 10 C 3.200740 2.981462 4.423511 10.326546 0.000000 11 C 2.490471 4.472249 5.863584 10.043049 1.558557 12 C 3.542942 2.429483 3.603142 10.337757 1.548944 13 C 4.650407 3.361969 4.201728 11.773993 1.536020 14 C 3.033263 5.406518 6.925711 10.123531 2.553372 15 C 1.296797 4.929699 6.484666 8.868314 2.546308 16 C 5.508257 4.199739 4.379303 12.879336 2.574754 17 C 5.473653 3.651650 4.517725 12.162342 2.547829 18 C 1.379048 6.023136 7.795225 6.865112 4.408486 19 C 6.841118 5.095145 4.850990 14.178272 3.864488 20 C 6.813196 4.640978 4.975665 13.519030 3.842108 21 C 6.042121 2.199896 1.322902 12.283995 3.533356 22 C 2.313749 6.499862 7.978145 7.767719 4.790071 23 C 7.379490 5.254575 5.111388 14.444944 4.328791 24 C 2.457353 6.731578 8.659762 5.389628 5.511431 25 C 6.437507 1.321988 1.355174 11.788143 4.084869 26 C 3.735589 7.966083 9.809814 4.831765 6.814769 27 C 2.838813 6.452319 8.555148 4.833234 5.539410 28 C 4.872914 8.810317 10.734129 3.509115 7.906567 29 C 4.221539 7.463679 9.596494 3.510562 6.832795 30 C 5.068342 8.587456 10.637941 2.595271 7.915575 31 C 6.469702 9.717110 11.783291 1.159827 9.236662 32 H 3.327570 4.962338 5.977457 10.938610 2.141267 33 H 2.953604 2.718893 4.199683 9.349373 2.163695 34 H 3.978858 3.304610 3.917323 10.979100 2.197513 35 H 2.804713 5.331893 7.108658 9.339621 2.827953 36 H 4.066928 5.511155 6.830795 11.085377 2.770617 37 H 3.275123 6.411624 7.883379 10.192949 3.500308 38 H 3.765303 1.996136 4.086652 9.639125 1.934734 39 H 5.243144 3.552159 4.839714 11.457865 2.711171 40 H 7.577113 5.915329 5.373708 15.021288 4.726319 41 H 7.552839 5.227850 5.582103 13.926124 4.710897 42 H 6.366215 3.227668 2.152016 12.879433 3.923553 43 H 3.356132 7.347557 8.724732 7.732915 5.806331 44 H 7.160550 2.101073 2.149841 11.988128 4.924126 45 H 4.091043 8.424259 10.120854 5.633836 7.123528 46 H 2.468025 5.638112 7.807866 5.651741 4.735018 47 H 5.836214 9.791418 11.655505 3.490587 8.895299 48 H 4.853901 7.547513 9.735247 3.492851 7.144987 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526251 2.528756 0.000000 14 C 1.532115 3.909992 3.078116 0.000000 15 C 1.507330 2.897077 3.869495 2.494697 0.000000 16 C 3.169946 3.087171 1.393689 3.847581 4.491766 17 C 3.562858 3.641477 1.394819 3.623483 4.909771 18 C 3.672238 4.402768 5.887661 4.292495 2.217508 19 C 4.449365 4.387760 2.448824 4.869624 5.830848 20 C 4.740692 4.801030 2.438337 4.686297 6.165437 21 C 4.828571 2.528760 3.455075 6.032570 5.410085 22 C 3.915560 4.544759 6.179275 4.770775 2.436449 23 C 5.074575 5.075574 2.792874 5.197095 6.527611 24 C 4.939419 5.511964 7.017437 5.350472 3.585204 25 C 5.612338 3.474296 4.081740 6.530774 6.170857 26 C 6.159591 6.691741 8.323206 6.587716 4.722712 27 C 5.221369 5.696026 7.002988 5.436108 4.123584 28 C 7.352500 7.803594 9.419783 7.672031 5.972103 29 C 6.582596 6.965227 8.270776 6.703725 5.508377 30 C 7.535454 7.923736 9.398117 7.723675 6.301570 31 C 8.916110 9.246798 10.699519 9.037525 7.718825 32 H 1.093567 2.823440 2.632573 2.150534 2.110572 33 H 2.842562 1.091703 3.462094 4.180635 2.622263 34 H 2.744912 1.089058 2.864844 4.224337 3.064505 35 H 2.166401 4.186600 3.544991 1.090471 2.752860 36 H 2.171145 4.246146 2.707715 1.092585 3.447078 37 H 2.163945 4.705921 4.019984 1.092507 2.726524 38 H 3.223698 2.422521 2.716312 3.776980 3.753593 39 H 3.747111 3.882964 2.129605 3.621566 4.933987 40 H 5.163911 5.067192 3.424239 5.653269 6.474367 41 H 5.620672 5.709989 3.422457 5.386033 7.020781 42 H 4.985407 2.864713 3.750319 6.271256 5.563167 43 H 4.950675 5.415589 7.178695 5.814330 3.496194 44 H 6.468060 4.457380 4.879947 7.254395 7.021532 45 H 6.339457 6.911426 8.605116 6.862638 4.847040 46 H 4.575695 5.048185 6.140508 4.718280 3.721255 47 H 8.288946 8.730172 10.411782 8.629160 6.866649 48 H 7.048921 7.364340 8.505947 7.056870 6.141195 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627961 6.794398 0.000000 19 C 1.383786 2.782825 7.989656 0.000000 20 C 2.755758 1.390590 8.133059 2.424285 0.000000 21 C 3.503170 4.153076 6.830189 4.224739 4.786124 22 C 6.652379 7.277877 1.367467 8.007317 8.547402 23 C 2.365087 2.384346 8.633149 1.386047 1.385025 24 C 7.896793 7.766731 1.475716 9.250549 9.139637 25 C 4.675775 4.180494 7.306995 5.288292 4.842693 26 C 9.120803 9.131350 2.510309 10.486266 10.498657 27 C 8.067673 7.524275 2.483250 9.374601 8.902706 28 C 10.308921 10.119102 3.780646 11.667207 11.499414 29 C 9.385737 8.689219 3.762905 10.674530 10.056116 30 C 10.429290 9.923389 4.269877 11.754469 11.300968 31 C 11.776646 11.142516 5.705296 13.086856 12.509695 32 H 2.753428 3.844311 4.310441 3.981209 4.814137 33 H 4.137565 4.473239 3.609975 5.461311 5.725491 34 H 2.924514 4.163917 4.685037 4.205073 5.162260 35 H 4.573169 3.832834 4.106379 5.595534 4.991240 36 H 3.389162 2.998890 5.355538 4.175125 3.850418 37 H 4.567144 4.625695 4.322659 5.534449 5.580556 38 H 3.998037 2.878845 4.908524 5.047141 4.192684 39 H 3.350037 1.083006 6.583931 3.865787 2.146103 40 H 2.151686 3.865191 8.644948 1.082420 3.409506 41 H 3.838781 2.163384 8.899949 3.399324 1.083099 42 H 3.403267 4.637681 7.079700 4.052037 5.151445 43 H 7.569210 8.314970 2.211930 8.913799 9.571536 44 H 5.560404 4.719865 8.034851 6.055913 5.273265 45 H 9.259937 9.533227 2.740589 10.625839 10.873239 46 H 7.289243 6.552395 2.671271 8.554099 7.922556 47 H 11.249143 11.154629 4.655520 12.615045 12.532646 48 H 9.710408 8.759433 4.630188 10.945422 10.094125 21 22 23 24 25 21 C 0.000000 22 C 6.879713 0.000000 23 C 4.794315 8.841024 0.000000 24 C 7.831651 2.538568 9.780703 0.000000 25 C 2.090241 7.712197 5.337719 8.008297 0.000000 26 C 8.956289 3.033326 11.088178 1.400292 9.210049 27 C 7.899069 3.763342 9.717090 1.400087 7.713752 28 C 9.984818 4.413437 12.185818 2.421515 10.026689 29 C 9.045030 4.946596 10.946918 2.421522 8.666597 30 C 10.025968 5.209404 12.123481 2.794359 9.781379 31 C 11.256951 6.620918 13.394936 4.229802 10.860532 32 H 4.832062 4.222208 4.842524 5.693605 5.970145 33 H 3.240689 3.837338 6.111865 4.603649 3.883707 34 H 2.645460 4.506824 5.150963 5.941753 4.135717 35 H 6.340973 4.877886 5.741600 4.913151 6.511722 36 H 6.021127 5.792346 4.342331 6.410447 6.494746 37 H 6.910512 4.659000 5.957926 5.393347 7.551704 38 H 3.707490 5.653514 5.091704 5.581010 3.188976 39 H 4.605896 7.257939 3.369882 7.385687 4.197542 40 H 4.711279 8.512566 2.161110 9.970300 6.014902 41 H 5.594007 9.417498 2.143793 9.809666 5.321504 42 H 1.080347 6.925047 4.875430 8.200710 3.149627 43 H 7.618092 1.079845 9.810918 2.943216 8.516141 44 H 3.134324 8.551001 5.900643 8.600381 1.080344 45 H 9.173140 2.746512 11.342637 2.161853 9.651680 46 H 7.210079 4.023735 8.801618 2.145956 6.906241 47 H 10.885071 5.077510 13.182005 3.404453 10.988999 48 H 9.312385 5.884866 11.087684 3.404658 8.695711 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805047 6.145930 8.074120 7.524358 8.389760 33 H 5.744717 4.810680 6.817032 6.047977 6.947985 34 H 7.008001 6.345486 8.213986 7.654680 8.499791 35 H 6.208021 4.753256 7.158083 5.933560 7.041449 36 H 7.668596 6.415682 8.736039 7.653717 8.731088 37 H 6.494418 5.650599 7.607832 6.897229 7.785099 38 H 6.940099 5.166873 7.779505 6.241422 7.477370 39 H 8.778637 6.965448 9.658698 8.037794 9.330845 40 H 11.148095 10.201857 12.377749 11.529005 12.553612 41 H 11.191369 9.445598 12.119502 10.520500 11.815869 42 H 9.257147 8.434472 10.368189 9.638357 10.542276 43 H 2.931358 4.299559 4.260160 5.300621 5.284877 44 H 9.805608 8.155497 10.514841 8.989014 10.142711 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261733 3.316132 0.000000 34 H 9.863747 2.595884 1.778730 0.000000 35 H 8.290719 3.058536 4.274431 4.726635 0.000000 36 H 10.018356 2.494293 4.741459 4.533674 1.776111 37 H 9.103985 2.475912 4.896138 4.856741 1.774528 38 H 8.643497 4.034868 2.566641 3.477958 3.475482 39 H 10.481084 4.297669 4.508467 4.620049 3.511438 40 H 13.912671 4.513623 6.141318 4.679875 6.473350 41 H 12.961122 5.788865 6.573291 6.162825 5.545004 42 H 11.821697 4.754488 3.634850 2.541869 6.739266 43 H 6.625175 5.158059 4.668467 5.281207 5.936023 44 H 11.126460 6.907395 4.773589 5.187332 7.119405 45 H 4.584069 6.830945 6.002416 7.062378 6.641864 46 H 4.598855 5.583466 4.264769 5.810347 3.948673 47 H 2.674809 8.949364 7.732842 9.072790 8.159142 48 H 2.675666 8.055521 6.498030 8.157914 6.177744 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975353 4.812359 0.000000 39 H 3.135330 4.678203 2.401710 0.000000 40 H 4.986902 6.192090 6.023738 4.948128 0.000000 41 H 4.510837 6.278288 4.741080 2.495396 4.297308 42 H 6.247520 7.042259 4.523992 5.261257 4.306575 43 H 6.831420 5.626101 6.641853 8.315996 9.351569 44 H 7.182068 8.308158 3.713303 4.573627 6.813147 45 H 7.950703 6.658876 7.493791 9.291003 11.199985 46 H 5.620699 5.092346 4.207813 5.937788 9.433587 47 H 9.705389 8.495305 8.826165 10.719894 13.288422 48 H 7.922192 7.343351 6.295844 8.002706 11.857130 41 42 43 44 45 41 H 0.000000 42 H 6.049692 0.000000 43 H 10.460689 7.595425 0.000000 44 H 5.553289 4.165320 9.357889 0.000000 45 H 11.635341 9.351898 2.297300 10.328839 0.000000 46 H 8.421702 7.814553 4.764762 7.318322 4.294074 47 H 13.172901 11.221933 4.718011 11.487167 2.455935 48 H 10.455809 9.999484 6.316586 8.894874 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833362 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6000133907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5578745955 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 -0.000002 0.000002 Rot= 1.000000 -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1371 247. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 814 242. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000401 -0.000002762 -0.000001903 2 9 0.000000280 -0.000001879 -0.000000463 3 9 -0.000000298 0.000001574 0.000000161 4 8 -0.000000194 0.000001401 0.000000483 5 7 0.000000027 -0.000000620 0.000002592 6 7 0.000000021 -0.000000333 -0.000001317 7 7 -0.000000034 0.000000524 0.000003737 8 7 -0.000000154 -0.000000627 0.000004508 9 7 -0.000000310 0.000001717 -0.000000161 10 6 -0.000000216 0.000000212 0.000000198 11 6 -0.000000035 -0.000000157 -0.000001345 12 6 0.000000116 -0.000000975 0.000001101 13 6 -0.000000192 0.000000450 0.000000003 14 6 -0.000000128 0.000000921 -0.000002564 15 6 0.000000154 -0.000001211 -0.000001550 16 6 0.000000204 -0.000000468 -0.000000247 17 6 -0.000000138 0.000001847 0.000000531 18 6 0.000000168 -0.000001267 -0.000001361 19 6 0.000000063 -0.000000208 -0.000000080 20 6 -0.000000313 0.000002297 0.000000364 21 6 0.000000557 -0.000001863 0.000003360 22 6 0.000000288 -0.000002620 -0.000001608 23 6 -0.000000188 0.000001189 0.000000164 24 6 0.000000090 -0.000000638 -0.000001216 25 6 0.000000233 0.000000371 0.000004157 26 6 0.000000230 -0.000001344 -0.000001468 27 6 -0.000000101 0.000000714 -0.000000570 28 6 0.000000104 -0.000000893 -0.000001244 29 6 -0.000000218 0.000001410 -0.000000271 30 6 -0.000000132 0.000000597 -0.000000627 31 6 -0.000000038 0.000001165 -0.000000395 32 1 0.000000179 -0.000001143 -0.000001805 33 1 0.000000189 -0.000001265 0.000001324 34 1 0.000000359 -0.000002090 0.000000730 35 1 -0.000000287 0.000001756 -0.000002216 36 1 -0.000000213 0.000001421 -0.000002524 37 1 -0.000000114 0.000000564 -0.000003639 38 1 -0.000000151 0.000001468 0.000001504 39 1 -0.000000410 0.000002761 0.000000587 40 1 0.000000126 -0.000001033 -0.000000320 41 1 -0.000000514 0.000003419 0.000000579 42 1 0.000000323 -0.000002363 0.000002954 43 1 0.000000447 -0.000003463 -0.000001795 44 1 -0.000000161 0.000001367 0.000005243 45 1 0.000000357 -0.000002440 -0.000002000 46 1 -0.000000219 0.000001436 -0.000000249 47 1 0.000000192 -0.000001412 -0.000001527 48 1 -0.000000351 0.000002493 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005243 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000078 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= 2.46D-11 DEPred=-3.49D-11 R=-7.04D-01 Trust test=-7.04D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.01978134D-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= 3.02648229D-03 Quartic linear search produced a step of -0.72077. Iteration 1 RMS(Cart)= 0.00002015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 -0.00000 0.00000 3.24297 R3 2.55662 -0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 0.00000 2.53308 R5 2.65693 0.00000 -0.00000 0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 -0.00000 0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 -0.00000 0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 -0.00000 0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 -0.00000 0.00000 -0.00000 2.04658 R32 2.58414 0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 0.00000 0.00000 -0.00000 0.00000 2.61925 R35 2.04548 0.00000 0.00000 -0.00000 0.00000 2.04548 R36 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 -0.00000 -0.00000 0.00000 -0.00000 2.04061 R40 2.64617 0.00000 -0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 0.00000 0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 -0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 0.00000 -0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 0.00000 -0.00000 0.00000 2.04757 R47 2.64509 0.00000 -0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 0.00000 0.00000 1.87569 A3 2.09721 -0.00000 -0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 0.00000 0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 -0.00000 -0.00000 0.00000 -0.00000 2.26821 A6 1.95297 0.00000 -0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 -0.00000 -0.00000 0.00000 0.00000 1.79082 A9 1.87538 -0.00000 -0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 0.00000 0.00000 -0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 -0.00000 -0.00000 0.00000 -0.00000 1.92177 A15 1.94445 0.00000 0.00000 -0.00000 0.00000 1.94445 A16 1.95993 0.00000 -0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 -0.00000 -0.00000 0.00000 0.00000 1.92548 A19 1.89944 0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87471 0.00000 0.00000 -0.00000 0.00000 1.87471 A21 1.93250 -0.00000 -0.00000 0.00000 -0.00000 1.93250 A22 1.89715 0.00000 0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 0.00000 0.00000 -0.00000 0.00000 1.89912 A25 1.94837 -0.00000 -0.00000 0.00000 0.00000 1.94837 A26 1.90769 -0.00000 -0.00000 0.00000 0.00000 1.90769 A27 2.14558 -0.00000 -0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 0.00000 0.00000 -0.00000 0.00000 2.10632 A29 2.03128 0.00000 -0.00000 0.00000 -0.00000 2.03128 A30 1.92431 0.00000 0.00000 -0.00000 0.00000 1.92431 A31 1.92868 -0.00000 0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 0.00000 -0.00000 0.00000 0.00000 1.91882 A33 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 -0.00000 -0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 0.00000 -0.00000 0.00000 -0.00000 1.89261 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11377 0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18366 -0.00000 -0.00000 0.00000 -0.00000 2.18366 A39 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 2.04210 0.00000 -0.00000 0.00000 -0.00000 2.04210 A41 2.15878 0.00000 0.00000 -0.00000 0.00000 2.15878 A42 2.13251 -0.00000 0.00000 -0.00000 -0.00000 2.13251 A43 2.05890 -0.00000 0.00000 -0.00000 0.00000 2.05890 A44 2.09175 0.00000 -0.00000 0.00000 -0.00000 2.09175 A45 2.00355 -0.00000 0.00000 0.00000 0.00000 2.00355 A46 2.07296 -0.00000 -0.00000 0.00000 0.00000 2.07296 A47 2.20659 0.00000 -0.00000 -0.00000 -0.00000 2.20659 A48 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 A49 2.11199 0.00000 0.00000 -0.00000 0.00000 2.11199 A50 2.12443 0.00000 -0.00000 0.00000 -0.00000 2.12443 A51 2.06676 -0.00000 0.00000 0.00000 0.00000 2.06676 A52 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A53 2.09606 -0.00000 -0.00000 -0.00000 -0.00000 2.09606 A54 1.92810 -0.00000 -0.00000 0.00000 -0.00000 1.92810 A55 2.14125 0.00000 0.00000 -0.00000 0.00000 2.14125 A56 2.21383 -0.00000 -0.00000 0.00000 -0.00000 2.21383 A57 1.92114 0.00000 -0.00000 -0.00000 -0.00000 1.92114 A58 2.11133 -0.00000 0.00000 0.00000 0.00000 2.11133 A59 2.25062 0.00000 -0.00000 -0.00000 -0.00000 2.25062 A60 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 A61 2.08445 0.00000 0.00000 -0.00000 0.00000 2.08445 A62 2.13027 -0.00000 -0.00000 0.00000 -0.00000 2.13027 A63 2.12162 0.00000 0.00000 -0.00000 -0.00000 2.12162 A64 2.08392 -0.00000 -0.00000 0.00000 -0.00000 2.08392 A65 2.07764 -0.00000 0.00000 0.00000 0.00000 2.07764 A66 2.00330 -0.00000 -0.00000 0.00000 -0.00000 2.00330 A67 2.12355 0.00000 0.00000 -0.00000 0.00000 2.12355 A68 2.15632 0.00000 -0.00000 0.00000 -0.00000 2.15632 A69 2.10725 0.00000 -0.00000 0.00000 -0.00000 2.10725 A70 2.10143 0.00000 -0.00000 -0.00000 -0.00000 2.10143 A71 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A72 2.10697 0.00000 -0.00000 -0.00000 -0.00000 2.10697 A73 2.07690 -0.00000 -0.00000 -0.00000 -0.00000 2.07690 A74 2.09931 -0.00000 0.00000 0.00000 0.00000 2.09931 A75 2.08884 0.00000 -0.00000 -0.00000 -0.00000 2.08884 A76 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A77 2.09460 -0.00000 -0.00000 -0.00000 -0.00000 2.09460 A78 2.08907 0.00000 -0.00000 0.00000 -0.00000 2.08907 A79 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A80 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A81 2.09658 -0.00000 0.00000 -0.00000 0.00000 2.09658 A82 2.09249 0.00000 -0.00000 0.00000 -0.00000 2.09249 A83 2.09412 -0.00000 -0.00000 0.00000 -0.00000 2.09412 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 D1 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14068 0.00000 0.00000 0.00000 0.00001 3.14068 D3 -0.00551 0.00000 -0.00000 -0.00000 -0.00000 -0.00551 D4 3.12242 -0.00000 -0.00000 -0.00000 -0.00000 3.12241 D5 -2.83879 0.00000 0.00001 0.00001 0.00001 -2.83878 D6 -0.75327 0.00000 0.00001 0.00000 0.00001 -0.75326 D7 1.36094 -0.00000 0.00000 0.00001 0.00001 1.36095 D8 3.03684 -0.00000 -0.00001 -0.00000 -0.00001 3.03683 D9 0.01047 -0.00000 -0.00000 0.00000 0.00000 0.01047 D10 -1.02957 -0.00000 -0.00001 -0.00000 -0.00002 -1.02958 D11 1.05564 -0.00000 -0.00001 -0.00000 -0.00002 1.05563 D12 3.11984 -0.00000 -0.00001 -0.00000 -0.00002 3.11983 D13 1.97014 -0.00000 -0.00002 -0.00001 -0.00003 1.97010 D14 -2.22783 -0.00000 -0.00002 -0.00001 -0.00003 -2.22787 D15 -0.16364 -0.00000 -0.00002 -0.00001 -0.00003 -0.16367 D16 -0.01669 0.00000 0.00000 -0.00000 -0.00000 -0.01670 D17 3.13073 -0.00000 -0.00000 0.00000 0.00000 3.13073 D18 -3.02824 0.00000 0.00001 0.00000 0.00001 -3.02822 D19 0.11918 0.00000 0.00001 0.00001 0.00002 0.11920 D20 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D21 -3.13959 0.00000 -0.00000 -0.00000 -0.00001 -3.13959 D22 0.00176 -0.00000 -0.00000 -0.00000 -0.00000 0.00176 D23 -3.12652 -0.00000 0.00000 0.00000 0.00000 -3.12652 D24 -0.00118 0.00000 0.00000 -0.00000 -0.00000 -0.00118 D25 3.13496 0.00000 -0.00000 -0.00000 -0.00000 3.13496 D26 0.01477 -0.00000 -0.00000 0.00000 0.00000 0.01477 D27 -3.13295 0.00000 0.00000 -0.00000 -0.00000 -3.13295 D28 -0.00840 0.00000 -0.00000 -0.00000 -0.00000 -0.00840 D29 3.13876 0.00000 0.00000 -0.00000 0.00000 3.13876 D30 -0.91471 -0.00000 -0.00001 0.00000 -0.00001 -0.91472 D31 1.25523 -0.00000 -0.00001 0.00000 -0.00001 1.25522 D32 -2.98204 -0.00000 -0.00001 0.00000 -0.00001 -2.98205 D33 -2.98530 -0.00000 -0.00001 0.00000 -0.00001 -2.98531 D34 -0.81536 -0.00000 -0.00001 0.00000 -0.00001 -0.81537 D35 1.23055 -0.00000 -0.00001 0.00000 -0.00001 1.23055 D36 1.18118 0.00000 -0.00001 0.00000 -0.00001 1.18117 D37 -2.93206 -0.00000 -0.00001 0.00000 -0.00001 -2.93207 D38 -0.88615 0.00000 -0.00001 0.00000 -0.00001 -0.88616 D39 1.23296 0.00000 -0.00000 -0.00000 -0.00000 1.23296 D40 -0.85107 -0.00000 -0.00000 0.00000 -0.00000 -0.85107 D41 -2.95795 -0.00000 -0.00000 0.00000 -0.00000 -2.95795 D42 -2.99575 0.00000 -0.00000 -0.00000 -0.00000 -2.99575 D43 1.20341 -0.00000 -0.00000 -0.00000 -0.00000 1.20340 D44 -0.90347 -0.00000 -0.00000 0.00000 -0.00000 -0.90348 D45 -0.88602 0.00000 -0.00000 -0.00000 -0.00000 -0.88602 D46 -2.97005 -0.00000 -0.00000 0.00000 -0.00000 -2.97005 D47 1.20625 -0.00000 -0.00000 0.00000 -0.00000 1.20625 D48 -3.06601 0.00000 -0.00000 -0.00000 -0.00000 -3.06601 D49 0.07040 -0.00000 -0.00001 -0.00000 -0.00001 0.07039 D50 1.15480 -0.00000 -0.00000 -0.00000 -0.00000 1.15480 D51 -1.99197 -0.00000 -0.00001 -0.00000 -0.00001 -1.99198 D52 -0.96379 0.00000 -0.00000 -0.00000 -0.00000 -0.96379 D53 2.17262 -0.00000 -0.00001 -0.00000 -0.00001 2.17261 D54 1.11837 0.00000 -0.00000 -0.00000 -0.00000 1.11837 D55 -0.98361 0.00000 -0.00000 -0.00000 -0.00000 -0.98361 D56 -3.07212 0.00000 -0.00000 -0.00000 -0.00000 -3.07212 D57 -1.07085 -0.00000 0.00000 -0.00000 -0.00000 -1.07085 D58 3.11036 -0.00000 0.00000 -0.00000 -0.00000 3.11036 D59 1.02185 -0.00000 0.00000 -0.00000 -0.00000 1.02184 D60 -3.12354 0.00000 0.00000 -0.00000 -0.00000 -3.12354 D61 1.05766 0.00000 0.00000 -0.00000 -0.00000 1.05766 D62 -1.03085 0.00000 0.00000 -0.00000 -0.00000 -1.03085 D63 1.93035 -0.00000 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0.00000 0.00000 -0.00193 D100 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D101 -3.13027 -0.00000 0.00000 0.00000 0.00000 -3.13027 D102 0.02489 0.00000 0.00000 0.00000 0.00000 0.02489 D103 0.00963 -0.00000 0.00000 0.00000 0.00000 0.00963 D104 -3.11839 0.00000 0.00000 -0.00000 0.00000 -3.11839 D105 3.13232 -0.00000 -0.00000 0.00000 -0.00000 3.13232 D106 -0.00718 0.00000 -0.00000 -0.00000 -0.00000 -0.00718 D107 -0.00762 -0.00000 -0.00000 0.00000 -0.00000 -0.00762 D108 3.13607 0.00000 0.00000 -0.00000 0.00000 3.13607 D109 -0.00514 0.00000 0.00000 -0.00000 0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 -0.00000 0.00000 -3.13997 D111 3.12309 0.00000 -0.00000 -0.00000 -0.00000 3.12309 D112 -0.01174 -0.00000 -0.00000 -0.00000 -0.00000 -0.01174 D113 0.00116 0.00000 0.00000 -0.00000 0.00000 0.00116 D114 -3.13860 0.00000 0.00000 -0.00000 0.00000 -3.13860 D115 3.14063 -0.00000 -0.00000 0.00000 -0.00000 3.14063 D116 0.00088 -0.00000 -0.00000 0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 -0.00000 0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 -0.00000 0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 -0.00000 0.00000 0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 -0.00000 0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.325327D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758882 -1.708903 2.595359 2 9 0 -3.549894 -0.981854 1.771368 3 9 0 -6.992983 -0.952888 -1.393256 4 8 0 -0.814897 0.231185 -1.270378 5 7 0 -2.111712 2.017693 0.699425 6 7 0 1.553702 -1.055951 0.250850 7 7 0 -1.843987 2.724638 -0.423037 8 7 0 -3.651441 3.571109 0.626989 9 7 0 8.626121 1.001753 -1.667471 10 6 0 -1.512631 -0.224621 -0.138033 11 6 0 -0.879759 -1.584683 0.284821 12 6 0 -1.359966 0.815566 0.999480 13 6 0 -2.998400 -0.432619 -0.467549 14 6 0 -0.817430 -2.562700 -0.892878 15 6 0 0.487345 -1.413750 0.896253 16 6 0 -3.943221 -0.796305 0.490269 17 6 0 -3.470659 -0.255254 -1.767946 18 6 0 2.655980 -0.987373 1.076715 19 6 0 -5.286858 -0.977070 0.213092 20 6 0 -4.810295 -0.426558 -2.099262 21 6 0 -3.195465 2.528531 1.301665 22 6 0 2.413455 -1.305290 2.384413 23 6 0 -5.696586 -0.784498 -1.096933 24 6 0 3.950452 -0.574593 0.500787 25 6 0 -2.794205 3.643729 -0.420088 26 6 0 5.148898 -0.723960 1.209471 27 6 0 3.985161 -0.018183 -0.783521 28 6 0 6.353253 -0.318247 0.657516 29 6 0 5.184378 0.389005 -1.346555 30 6 0 6.374165 0.241672 -0.625164 31 6 0 7.619613 0.661839 -1.202069 32 1 0 -1.533297 -2.001980 1.055949 33 1 0 -0.304780 1.077911 1.097315 34 1 0 -1.724094 0.427693 1.949749 35 1 0 -0.155901 -2.177039 -1.669262 36 1 0 -1.812408 -2.713212 -1.318444 37 1 0 -0.436381 -3.529183 -0.554818 38 1 0 -1.006735 1.179320 -1.369382 39 1 0 -2.756423 0.018034 -2.534812 40 1 0 -5.984387 -1.255934 0.992400 41 1 0 -5.164712 -0.286474 -3.113101 42 1 0 -3.603671 2.118399 2.213974 43 1 0 3.097930 -1.312056 3.219586 44 1 0 -2.863444 4.390509 -1.197692 45 1 0 5.150323 -1.171931 2.196989 46 1 0 3.058049 0.092304 -1.333332 47 1 0 7.277065 -0.438545 1.211729 48 1 0 5.203448 0.821581 -2.340410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446696 0.000000 3 F 8.750544 4.676596 0.000000 4 O 4.602678 4.266602 6.291730 0.000000 5 N 5.071725 3.494955 6.085266 2.958625 0.000000 6 N 2.560235 5.325801 8.703995 3.095338 4.804557 7 N 5.961704 4.632883 6.401381 2.827422 1.353280 8 N 7.155694 4.695677 5.976105 4.775047 2.188404 9 N 9.349482 12.806859 15.743323 9.480732 11.042436 10 C 3.851531 2.893036 5.669235 1.405986 2.467429 11 C 2.835342 3.114939 6.370762 2.391700 3.829715 12 C 3.661870 2.936377 6.370517 2.406419 1.449229 13 C 5.012731 2.370349 4.133316 2.419268 2.855183 14 C 3.921928 4.130816 6.401510 2.819275 5.019023 15 C 1.745798 4.153512 7.836425 3.015947 4.309134 16 C 5.232018 1.352905 3.587928 3.733902 3.364039 17 C 6.248243 3.613997 3.610243 2.745408 3.619523 18 C 2.534929 6.244633 9.960142 4.363567 5.648333 19 C 6.539247 2.333515 2.343459 4.864052 4.391660 20 C 7.395918 4.108375 2.353634 4.133144 4.592315 21 C 5.938548 3.559360 5.814122 4.190502 1.340958 22 C 1.716104 6.003496 10.142783 5.112779 5.861616 23 C 7.494038 3.588090 1.340451 4.989246 4.891880 24 C 3.982462 7.618098 11.112573 5.147315 6.596153 25 C 7.097042 5.173931 6.301244 4.035605 2.088803 26 C 4.707763 8.720735 12.419818 6.529074 7.777742 27 C 4.968323 8.014560 11.034722 4.831126 6.596650 28 C 6.081623 9.987660 13.517783 7.443187 8.781459 29 C 6.286885 9.374871 12.251163 6.001835 7.750587 30 C 6.760763 10.282380 13.442380 7.217966 8.770343 31 C 8.192100 11.674799 14.702784 8.445774 10.007633 32 H 2.776646 2.370473 6.075143 3.303774 4.076695 33 H 3.337940 3.902274 7.420185 2.565762 2.075214 34 H 3.338716 2.313479 6.390843 3.351786 2.059529 35 H 4.386680 4.978513 6.951289 2.528424 5.199197 36 H 4.789366 3.945048 5.471992 3.109150 5.151975 37 H 3.829581 4.646934 7.094315 3.846514 5.928549 38 H 5.213291 4.582864 6.354687 0.972400 2.490744 39 H 6.454326 4.491387 4.493804 2.326747 3.856757 40 H 6.945958 2.570733 2.607769 5.835693 5.079378 41 H 8.348580 5.191265 2.597027 4.752314 5.400495 42 H 5.815975 3.132149 5.825147 4.845570 2.128366 43 H 2.453220 6.811749 11.101073 6.152364 6.676737 44 H 8.044333 6.176473 6.755977 4.637003 3.129602 45 H 4.442048 8.712695 12.664823 7.040968 8.071776 46 H 4.895418 7.379558 10.105407 3.875946 5.879256 47 H 6.783432 10.855018 14.514984 8.490539 9.718266 48 H 7.107694 9.837687 12.361180 6.141174 8.011420 6 7 8 9 10 6 N 0.000000 7 N 5.127501 0.000000 8 N 6.974574 2.255207 0.000000 9 N 7.611387 10.683638 12.751654 0.000000 10 C 3.200740 2.981468 4.423498 10.326542 0.000000 11 C 2.490471 4.472252 5.863573 10.043050 1.558557 12 C 3.542949 2.429482 3.603141 10.337758 1.548945 13 C 4.650406 3.361981 4.201703 11.773986 1.536020 14 C 3.033261 5.406525 6.925693 10.123535 2.553372 15 C 1.296797 4.929694 6.484664 8.868315 2.546307 16 C 5.508258 4.199756 4.379285 12.879333 2.574754 17 C 5.473651 3.651657 4.517682 12.162329 2.547829 18 C 1.379048 6.023121 7.795228 6.865112 4.408482 19 C 6.841119 5.095160 4.850962 14.178267 3.864487 20 C 6.813195 4.640986 4.975613 13.519017 3.842108 21 C 6.042128 2.199897 1.322902 12.284003 3.533342 22 C 2.313750 6.499839 7.978143 7.767717 4.790065 23 C 7.379491 5.254587 5.111344 14.444935 4.328791 24 C 2.457353 6.731560 8.659766 5.389628 5.511428 25 C 6.437503 1.321988 1.355174 11.788123 4.084864 26 C 3.735586 7.966075 9.809836 4.831766 6.814769 27 C 2.838816 6.452285 8.555130 4.833234 5.539403 28 C 4.872912 8.810306 10.734148 3.509116 7.906566 29 C 4.221541 7.463645 9.596477 3.510561 6.832788 30 C 5.068342 8.587433 10.637943 2.595271 7.915572 31 C 6.469702 9.717086 11.783292 1.159827 9.236658 32 H 3.327570 4.962342 5.977446 10.938611 2.141267 33 H 2.953612 2.718885 4.199689 9.349376 2.163695 34 H 3.978870 3.304609 3.917324 10.979107 2.197513 35 H 2.804712 5.331899 7.108641 9.339627 2.827952 36 H 4.066927 5.511167 6.830772 11.085381 2.770618 37 H 3.275120 6.411630 7.883364 10.192955 3.500308 38 H 3.765292 1.996138 4.086639 9.639103 1.934735 39 H 5.243142 3.552160 4.839668 11.457849 2.711171 40 H 7.577115 5.915346 5.373686 15.021285 4.726319 41 H 7.552837 5.227854 5.582043 13.926107 4.710898 42 H 6.366228 3.227668 2.152016 12.879454 3.923535 43 H 3.356132 7.347526 8.724728 7.732912 5.806323 44 H 7.160543 2.101073 2.149841 11.988097 4.924124 45 H 4.091038 8.424260 10.120889 5.633837 7.123530 46 H 2.468032 5.638064 7.807829 5.651741 4.735007 47 H 5.836211 9.791413 11.655535 3.490588 8.895300 48 H 4.853905 7.547469 9.735216 3.492850 7.144978 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909993 3.078114 0.000000 15 C 1.507330 2.897078 3.869495 2.494697 0.000000 16 C 3.169944 3.087172 1.393689 3.847573 4.491768 17 C 3.562863 3.641473 1.394819 3.623490 4.909772 18 C 3.672238 4.402769 5.887658 4.292496 2.217508 19 C 4.449366 4.387759 2.448824 4.869619 5.830851 20 C 4.740698 4.801025 2.438337 4.686304 6.165440 21 C 4.828560 2.528759 3.455048 6.032554 5.410086 22 C 3.915560 4.544752 6.179273 4.770779 2.436449 23 C 5.074579 5.075571 2.792874 5.197096 6.527614 24 C 4.939419 5.511967 7.017434 5.350473 3.585204 25 C 5.612334 3.474294 4.081735 6.530768 6.170852 26 C 6.159589 6.691753 8.323205 6.587708 4.722710 27 C 5.221372 5.696018 7.002980 5.436120 4.123586 28 C 7.352499 7.803603 9.419781 7.672026 5.972102 29 C 6.582598 6.965220 8.270767 6.703737 5.508378 30 C 7.535454 7.923738 9.398112 7.723679 6.301570 31 C 8.916111 9.246799 10.699513 9.037530 7.718825 32 H 1.093567 2.823437 2.632578 2.150535 2.110572 33 H 2.842562 1.091703 3.462093 4.180637 2.622263 34 H 2.744912 1.089058 2.864842 4.224336 3.064511 35 H 2.166401 4.186602 3.544985 1.090471 2.752860 36 H 2.171145 4.246145 2.707713 1.092585 3.447078 37 H 2.163945 4.705921 4.019984 1.092507 2.726524 38 H 3.223697 2.422518 2.716317 3.776984 3.753583 39 H 3.747118 3.882958 2.129605 3.621579 4.933988 40 H 5.163910 5.067191 3.424239 5.653261 6.474370 41 H 5.620679 5.709983 3.422457 5.386043 7.020785 42 H 4.985393 2.864713 3.750281 6.271233 5.563172 43 H 4.950675 5.415578 7.178692 5.814336 3.496194 44 H 6.468057 4.457379 4.879947 7.254392 7.021525 45 H 6.339452 6.911443 8.605117 6.862623 4.847036 46 H 4.575700 5.048165 6.140497 4.718303 3.721258 47 H 8.288943 8.730186 10.411782 8.629151 6.866647 48 H 7.048926 7.364327 8.505936 7.056889 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627962 6.794395 0.000000 19 C 1.383786 2.782825 7.989658 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503147 4.153036 6.830197 4.224708 4.786077 22 C 6.652381 7.277875 1.367467 8.007321 8.547402 23 C 2.365087 2.384347 8.633149 1.386047 1.385025 24 C 7.896793 7.766724 1.475716 9.250549 9.139631 25 C 4.675777 4.180477 7.306986 5.288291 4.842673 26 C 9.120807 9.131345 2.510309 10.486269 10.498652 27 C 8.067668 7.524264 2.483250 9.374596 8.902696 28 C 10.308923 10.119095 3.780646 11.667209 11.499408 29 C 9.385732 8.689206 3.762905 10.674524 10.056103 30 C 10.429288 9.923379 4.269876 11.754466 11.300958 31 C 11.776643 11.142505 5.705296 13.086852 12.509684 32 H 2.753430 3.844321 4.310441 3.981214 4.814149 33 H 4.137565 4.473236 3.609975 5.461309 5.725487 34 H 2.924513 4.163912 4.685045 4.205071 5.162255 35 H 4.573160 3.832834 4.106381 5.595526 4.991240 36 H 3.389150 2.998901 5.355539 4.175117 3.850428 37 H 4.567139 4.625704 4.322661 5.534446 5.580566 38 H 3.998043 2.878850 4.908506 5.047147 4.192689 39 H 3.350037 1.083006 6.583926 3.865787 2.146103 40 H 2.151686 3.865191 8.644951 1.082420 3.409506 41 H 3.838781 2.163384 8.899946 3.399324 1.083099 42 H 3.403227 4.637630 7.079718 4.051984 5.151383 43 H 7.569212 8.314966 2.211930 8.913803 9.571534 44 H 5.560411 4.719853 8.034835 6.055919 5.273252 45 H 9.259943 9.533223 2.740588 10.625845 10.873237 46 H 7.289233 6.552382 2.671270 8.554090 7.922544 47 H 11.249147 11.154624 4.655520 12.615048 12.532641 48 H 9.710399 8.759419 4.630188 10.945412 10.094110 21 22 23 24 25 21 C 0.000000 22 C 6.879717 0.000000 23 C 4.794272 8.841027 0.000000 24 C 7.831661 2.538568 9.780700 0.000000 25 C 2.090241 7.712181 5.337709 8.008286 0.000000 26 C 8.956316 3.033329 11.088178 1.400292 9.210052 27 C 7.899060 3.763338 9.717082 1.400087 7.713721 28 C 9.984843 4.413439 12.185816 2.421515 10.026688 29 C 9.045022 4.946593 10.946908 2.421522 8.666566 30 C 10.025977 5.209403 12.123474 2.794359 9.781363 31 C 11.256959 6.620916 13.394928 4.229802 10.860514 32 H 4.832050 4.222209 4.842534 5.693605 5.970143 33 H 3.240697 3.837326 6.111863 4.603652 3.883706 34 H 2.645462 4.506825 5.150958 5.941762 4.135717 35 H 6.340958 4.877890 5.741596 4.913153 6.511714 36 H 6.021104 5.792350 4.342331 6.410448 6.494742 37 H 6.910497 4.659007 5.957931 5.393348 7.551699 38 H 3.707479 5.653491 5.091710 5.580989 3.188969 39 H 4.605856 7.257934 3.369883 7.385678 4.197517 40 H 4.711253 8.512572 2.161110 9.970302 6.014905 41 H 5.593956 9.417498 2.143793 9.809659 5.321478 42 H 1.080347 6.925063 4.875368 8.200731 3.149627 43 H 7.618094 1.079845 9.810920 2.943215 8.516119 44 H 3.134324 8.550980 5.900639 8.600363 1.080344 45 H 9.173179 2.746518 11.342639 2.161853 9.651694 46 H 7.210051 4.023730 8.801607 2.145956 6.906193 47 H 10.885105 5.077513 13.182003 3.404453 10.989006 48 H 9.312364 5.884861 11.087672 3.404658 8.695666 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805045 6.145932 8.074118 7.524361 8.389760 33 H 5.744730 4.810672 6.817044 6.047971 6.947988 34 H 7.008019 6.345484 8.214002 7.654679 8.499799 35 H 6.208013 4.753271 7.158078 5.933574 7.041453 36 H 7.668589 6.415694 8.736035 7.653729 8.731092 37 H 6.494408 5.650616 7.607825 6.897244 7.785104 38 H 6.940085 5.166844 7.779489 6.241394 7.477348 39 H 8.778628 6.965435 9.658688 8.037780 9.330831 40 H 11.148101 10.201853 12.377753 11.529001 12.553611 41 H 11.191362 9.445586 12.119492 10.520486 11.815856 42 H 9.257186 8.434473 10.368228 9.638361 10.542297 43 H 2.931363 4.299552 4.260163 5.300615 5.284874 44 H 9.805603 8.155458 10.514831 8.988973 10.142685 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261736 3.316126 0.000000 34 H 9.863754 2.595879 1.778730 0.000000 35 H 8.290724 3.058536 4.274437 4.726637 0.000000 36 H 10.018360 2.494293 4.741461 4.533671 1.776111 37 H 9.103990 2.475913 4.896139 4.856740 1.774528 38 H 8.643475 4.034869 2.566635 3.477956 3.475484 39 H 10.481069 4.297680 4.508463 4.620044 3.511444 40 H 13.912669 4.513626 6.141317 4.679873 6.473340 41 H 12.961108 5.788878 6.573286 6.162819 5.545007 42 H 11.821718 4.754471 3.634863 2.541872 6.739245 43 H 6.625172 5.158060 4.668448 5.281205 5.936028 44 H 11.126431 6.907395 4.773586 5.187333 7.119400 45 H 4.584070 6.830940 6.002435 7.062403 6.641848 46 H 4.598855 5.583471 4.264748 5.810335 3.948701 47 H 2.674809 8.949362 7.732858 9.072811 8.159133 48 H 2.675666 8.055525 6.498017 8.157907 6.177765 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975363 4.812361 0.000000 39 H 3.135350 4.678218 2.401712 0.000000 40 H 4.986890 6.192085 6.023744 4.948128 0.000000 41 H 4.510853 6.278303 4.741085 2.495396 4.297308 42 H 6.247485 7.042238 4.523979 5.261210 4.306527 43 H 6.831425 5.626111 6.641826 8.315989 9.351577 44 H 7.182069 8.308155 3.713298 4.573607 6.813157 45 H 7.950689 6.658855 7.493781 9.290996 11.199994 46 H 5.620720 5.092376 4.207775 5.937773 9.433579 47 H 9.705380 8.495292 8.826152 10.719884 13.288429 48 H 7.922210 7.343375 6.295812 8.002689 11.857122 41 42 43 44 45 41 H 0.000000 42 H 6.049627 0.000000 43 H 10.460688 7.595442 0.000000 44 H 5.553269 4.165320 9.357861 0.000000 45 H 11.635336 9.351951 2.297315 10.328846 0.000000 46 H 8.421689 7.814534 4.764753 7.318267 4.294074 47 H 13.172892 11.221982 4.718016 11.487166 2.455936 48 H 10.455792 9.999475 6.316578 8.894818 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833369 0.0627953 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6012176999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5590788218 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2508 2073. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1329 231. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000434 -0.000002866 -0.000001894 2 9 0.000000245 -0.000001862 -0.000000480 3 9 -0.000000299 0.000001519 0.000000139 4 8 -0.000000213 0.000001448 0.000000455 5 7 -0.000000069 -0.000000554 0.000002217 6 7 -0.000000016 -0.000000235 -0.000001324 7 7 -0.000000356 0.000000126 0.000003887 8 7 -0.000000316 -0.000000247 0.000004651 9 7 -0.000000200 0.000001690 -0.000000166 10 6 -0.000000163 0.000000232 0.000000245 11 6 0.000000042 -0.000000350 -0.000001444 12 6 0.000000090 -0.000000781 0.000001221 13 6 -0.000000183 0.000000507 0.000000050 14 6 -0.000000150 0.000000935 -0.000002538 15 6 0.000000071 -0.000000963 -0.000001466 16 6 0.000000248 -0.000000439 -0.000000269 17 6 -0.000000109 0.000001828 0.000000568 18 6 0.000000202 -0.000001215 -0.000001327 19 6 0.000000073 -0.000000200 -0.000000037 20 6 -0.000000273 0.000002277 0.000000315 21 6 0.000001014 -0.000002026 0.000003501 22 6 0.000000354 -0.000002674 -0.000001668 23 6 -0.000000189 0.000001234 0.000000181 24 6 0.000000076 -0.000000609 -0.000001153 25 6 0.000000426 0.000000340 0.000004017 26 6 0.000000216 -0.000001315 -0.000001431 27 6 -0.000000090 0.000000692 -0.000000588 28 6 0.000000122 -0.000000794 -0.000001263 29 6 -0.000000159 0.000001378 -0.000000304 30 6 -0.000000067 0.000000593 -0.000000644 31 6 -0.000000305 0.000001159 -0.000000351 32 1 0.000000145 -0.000001151 -0.000001871 33 1 0.000000114 -0.000001241 0.000001360 34 1 0.000000352 -0.000002119 0.000000739 35 1 -0.000000284 0.000001769 -0.000002234 36 1 -0.000000211 0.000001417 -0.000002543 37 1 -0.000000115 0.000000569 -0.000003642 38 1 -0.000000182 0.000001389 0.000001494 39 1 -0.000000434 0.000002711 0.000000556 40 1 0.000000115 -0.000001021 -0.000000315 41 1 -0.000000501 0.000003364 0.000000569 42 1 0.000000325 -0.000002322 0.000002955 43 1 0.000000492 -0.000003559 -0.000001814 44 1 -0.000000210 0.000001391 0.000005230 45 1 0.000000332 -0.000002432 -0.000001970 46 1 -0.000000207 0.000001379 -0.000000288 47 1 0.000000167 -0.000001395 -0.000001505 48 1 -0.000000357 0.000002422 0.000000177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005230 RMS 0.000001454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000513 RMS 0.000000083 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= -1.55D-11 DEPred=-3.33D-11 R= 4.65D-01 Trust test= 4.65D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-8.38896612D-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= 3.02648242D-03 Quartic linear search produced a step of -0.31849. Iteration 1 RMS(Cart)= 0.00000956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 -0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 -0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 -0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 -0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 -0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 -0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 0.00000 -0.00000 0.00000 0.00000 2.61925 R35 2.04548 0.00000 -0.00000 0.00000 0.00000 2.04548 R36 2.61732 0.00000 -0.00000 0.00000 0.00000 2.61732 R37 2.04676 0.00000 -0.00000 0.00000 0.00000 2.04676 R38 2.04156 0.00000 -0.00000 0.00000 0.00000 2.04156 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 0.00000 -0.00000 0.00000 0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 -0.00000 -0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 -0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 -0.00000 0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 -0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 -0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 0.00000 -0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 -0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 -0.00000 0.00000 -0.00000 0.00000 2.09721 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 -0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 0.00000 -0.00000 0.00000 1.95297 A7 1.79173 0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 -0.00000 -0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 0.00000 0.00000 -0.00000 0.00000 1.92490 A13 1.91008 -0.00000 -0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92178 A15 1.94445 -0.00000 -0.00000 0.00000 0.00000 1.94445 A16 1.95992 0.00000 0.00000 0.00000 0.00000 1.95993 A17 1.85630 0.00000 -0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 -0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 0.00000 -0.00000 -0.00000 -0.00000 1.89944 A20 1.87471 -0.00000 -0.00000 0.00000 0.00000 1.87471 A21 1.93250 0.00000 0.00000 -0.00000 -0.00000 1.93250 A22 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A23 1.87827 -0.00000 -0.00000 0.00000 -0.00000 1.87827 A24 1.89912 -0.00000 -0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 0.00000 -0.00000 0.00000 0.00000 1.94837 A26 1.90769 -0.00000 -0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 -0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 0.00000 0.00000 0.00000 0.00000 2.03128 A30 1.92431 0.00000 -0.00000 0.00000 0.00000 1.92431 A31 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 -0.00000 0.00000 0.00000 1.91882 A33 1.90060 -0.00000 -0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 0.00000 -0.00000 0.00000 -0.00000 1.98573 A37 2.11377 -0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18366 0.00000 0.00000 -0.00000 -0.00000 2.18366 A39 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 2.04210 -0.00000 0.00000 -0.00000 0.00000 2.04210 A41 2.15878 0.00000 -0.00000 0.00000 0.00000 2.15878 A42 2.13251 0.00000 0.00000 0.00000 0.00000 2.13251 A43 2.05890 0.00000 -0.00000 0.00000 0.00000 2.05890 A44 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A45 2.00355 0.00000 -0.00000 -0.00000 -0.00000 2.00355 A46 2.07296 0.00000 -0.00000 -0.00000 -0.00000 2.07296 A47 2.20659 -0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 A49 2.11199 0.00000 -0.00000 0.00000 0.00000 2.11199 A50 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A51 2.06676 -0.00000 -0.00000 -0.00000 -0.00000 2.06676 A52 2.12037 0.00000 -0.00000 0.00000 0.00000 2.12037 A53 2.09606 0.00000 0.00000 0.00000 0.00000 2.09606 A54 1.92810 -0.00000 0.00000 -0.00000 -0.00000 1.92810 A55 2.14125 0.00000 -0.00000 0.00000 0.00000 2.14125 A56 2.21383 -0.00000 0.00000 -0.00000 -0.00000 2.21382 A57 1.92114 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.789581D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758882 -1.708909 2.595354 2 9 0 -3.549895 -0.981834 1.771371 3 9 0 -6.992982 -0.952894 -1.393256 4 8 0 -0.814899 0.231190 -1.270381 5 7 0 -2.111714 2.017694 0.699427 6 7 0 1.553702 -1.055948 0.250848 7 7 0 -1.844001 2.724637 -0.423038 8 7 0 -3.651445 3.571109 0.627005 9 7 0 8.626125 1.001751 -1.667466 10 6 0 -1.512631 -0.224616 -0.138035 11 6 0 -0.879759 -1.584679 0.284816 12 6 0 -1.359963 0.815569 0.999478 13 6 0 -2.998400 -0.432615 -0.467550 14 6 0 -0.817429 -2.562695 -0.892883 15 6 0 0.487345 -1.413748 0.896249 16 6 0 -3.943222 -0.796295 0.490269 17 6 0 -3.470657 -0.255262 -1.767949 18 6 0 2.655981 -0.987375 1.076713 19 6 0 -5.286858 -0.977062 0.213094 20 6 0 -4.810294 -0.426569 -2.099265 21 6 0 -3.195460 2.528533 1.301678 22 6 0 2.413454 -1.305297 2.384411 23 6 0 -5.696585 -0.784501 -1.096934 24 6 0 3.950453 -0.574595 0.500787 25 6 0 -2.794219 3.643728 -0.420081 26 6 0 5.148897 -0.723953 1.209476 27 6 0 3.985165 -0.018194 -0.783525 28 6 0 6.353253 -0.318241 0.657522 29 6 0 5.184383 0.388994 -1.346558 30 6 0 6.374168 0.241670 -0.625162 31 6 0 7.619616 0.661837 -1.202065 32 1 0 -1.533298 -2.001977 1.055943 33 1 0 -0.304777 1.077917 1.097308 34 1 0 -1.724085 0.427695 1.949748 35 1 0 -0.155900 -2.177032 -1.669267 36 1 0 -1.812407 -2.713207 -1.318450 37 1 0 -0.436380 -3.529178 -0.554825 38 1 0 -1.006742 1.179323 -1.369387 39 1 0 -2.756421 0.018020 -2.534817 40 1 0 -5.984388 -1.255920 0.992403 41 1 0 -5.164710 -0.286495 -3.113105 42 1 0 -3.603656 2.118402 2.213993 43 1 0 3.097929 -1.312069 3.219583 44 1 0 -2.863467 4.390506 -1.197686 45 1 0 5.150321 -1.171917 2.196997 46 1 0 3.058054 0.092288 -1.333339 47 1 0 7.277063 -0.438533 1.211739 48 1 0 5.203454 0.821564 -2.340415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446700 0.000000 3 F 8.750540 4.676596 0.000000 4 O 4.602682 4.266601 6.291730 0.000000 5 N 5.071728 3.494938 6.085269 2.958627 0.000000 6 N 2.560235 5.325803 8.703994 3.095341 4.804558 7 N 5.961713 4.632864 6.401372 2.827423 1.353280 8 N 7.155695 4.695655 5.976113 4.775052 2.188404 9 N 9.349482 12.806859 15.743326 9.480737 11.042441 10 C 3.851533 2.893035 5.669234 1.405986 2.467428 11 C 2.835342 3.114946 6.370759 2.391700 3.829714 12 C 3.661873 2.936371 6.370521 2.406419 1.449229 13 C 5.012731 2.370349 4.133316 2.419267 2.855182 14 C 3.921926 4.130828 6.401507 2.819274 5.019023 15 C 1.745797 4.153515 7.836422 3.015949 4.309135 16 C 5.232019 1.352905 3.587928 3.733901 3.364030 17 C 6.248240 3.613997 3.610243 2.745408 3.619531 18 C 2.534929 6.244635 9.960141 4.363572 5.648336 19 C 6.539246 2.333515 2.343459 4.864051 4.391654 20 C 7.395915 4.108375 2.353634 4.133144 4.592323 21 C 5.938546 3.559341 5.814136 4.190506 1.340958 22 C 1.716103 6.003497 10.142781 5.112784 5.861620 23 C 7.494035 3.588090 1.340451 4.989246 4.891882 24 C 3.982462 7.618099 11.112573 5.147320 6.596157 25 C 7.097048 5.173908 6.301239 4.035608 2.088803 26 C 4.707763 8.720734 12.419817 6.529078 7.777741 27 C 4.968324 8.014563 11.034724 4.831132 6.596660 28 C 6.081623 9.987660 13.517783 7.443191 8.781459 29 C 6.286885 9.374873 12.251165 6.001840 7.750597 30 C 6.760763 10.282380 13.442382 7.217970 8.770347 31 C 8.192100 11.674799 14.702786 8.445778 10.007637 32 H 2.776646 2.370483 6.075138 3.303774 4.076693 33 H 3.337950 3.902271 7.420188 2.565759 2.075214 34 H 3.338713 2.313475 6.390851 3.351786 2.059529 35 H 4.386679 4.978522 6.951287 2.528423 5.199197 36 H 4.789364 3.945061 5.471988 3.109149 5.151975 37 H 3.829577 4.646948 7.094310 3.846514 5.928549 38 H 5.213299 4.582858 6.354683 0.972400 2.490748 39 H 6.454323 4.491387 4.493804 2.326746 3.856771 40 H 6.945958 2.570733 2.607769 5.835692 5.079369 41 H 8.348575 5.191265 2.597027 4.752313 5.400507 42 H 5.815968 3.132134 5.825172 4.845575 2.128366 43 H 2.453220 6.811750 11.101071 6.152369 6.676743 44 H 8.044342 6.176449 6.755965 4.637006 3.129602 45 H 4.442048 8.712694 12.664821 7.040971 8.071771 46 H 4.895419 7.379562 10.105410 3.875954 5.879271 47 H 6.783431 10.855016 14.514984 8.490542 9.718264 48 H 7.107695 9.837689 12.361184 6.141179 8.011433 6 7 8 9 10 6 N 0.000000 7 N 5.127508 0.000000 8 N 6.974576 2.255207 0.000000 9 N 7.611387 10.683655 12.751663 0.000000 10 C 3.200740 2.981464 4.423499 10.326543 0.000000 11 C 2.490471 4.472251 5.863573 10.043050 1.558557 12 C 3.542947 2.429482 3.603141 10.337756 1.548944 13 C 4.650406 3.361973 4.201705 11.773988 1.536019 14 C 3.033261 5.406522 6.925696 10.123535 2.553373 15 C 1.296797 4.929698 6.484665 8.868315 2.546307 16 C 5.508259 4.199740 4.379275 12.879334 2.574753 17 C 5.473649 3.651657 4.517700 12.162332 2.547828 18 C 1.379048 6.023132 7.795231 6.865112 4.408484 19 C 6.841120 5.095145 4.850955 14.178268 3.864487 20 C 6.813193 4.640984 4.975632 13.519020 3.842107 21 C 6.042126 2.199896 1.322903 12.284004 3.533344 22 C 2.313749 6.499851 7.978146 7.767718 4.790068 23 C 7.379489 5.254578 5.111351 14.444937 4.328791 24 C 2.457353 6.731573 8.659771 5.389628 5.511430 25 C 6.437509 1.321988 1.355175 11.788141 4.084863 26 C 3.735588 7.966085 9.809835 4.831765 6.814769 27 C 2.838815 6.452306 8.555144 4.833234 5.539406 28 C 4.872913 8.810318 10.734149 3.509115 7.906567 29 C 4.221540 7.463665 9.596492 3.510561 6.832791 30 C 5.068342 8.587449 10.637951 2.595271 7.915573 31 C 6.469702 9.717102 11.783300 1.159827 9.236660 32 H 3.327570 4.962339 5.977443 10.938611 2.141267 33 H 2.953611 2.718888 4.199688 9.349373 2.163695 34 H 3.978863 3.304609 3.917323 10.979099 2.197513 35 H 2.804713 5.331898 7.108645 9.339626 2.827953 36 H 4.066927 5.511162 6.830775 11.085381 2.770619 37 H 3.275119 6.411628 7.883365 10.192952 3.500308 38 H 3.765299 1.996140 4.086646 9.639113 1.934735 39 H 5.243139 3.552168 4.839693 11.457852 2.711171 40 H 7.577116 5.915328 5.373672 15.021287 4.726319 41 H 7.552834 5.227856 5.582070 13.926111 4.710897 42 H 6.366222 3.227667 2.152016 12.879448 3.923539 43 H 3.356132 7.347541 8.724732 7.732913 5.806325 44 H 7.160552 2.101074 2.149842 11.988122 4.924122 45 H 4.091040 8.424266 10.120882 5.633837 7.123530 46 H 2.468029 5.638089 7.807850 5.651741 4.735011 47 H 5.836212 9.791422 11.655532 3.490587 8.895300 48 H 4.853904 7.547493 9.735236 3.492850 7.144981 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526251 2.528757 0.000000 14 C 1.532115 3.909993 3.078114 0.000000 15 C 1.507329 2.897078 3.869495 2.494696 0.000000 16 C 3.169947 3.087170 1.393688 3.847578 4.491769 17 C 3.562857 3.641478 1.394819 3.623480 4.909769 18 C 3.672238 4.402769 5.887659 4.292495 2.217508 19 C 4.449367 4.387759 2.448824 4.869622 5.830851 20 C 4.740692 4.801030 2.438337 4.686295 6.165436 21 C 4.828560 2.528758 3.455054 6.032556 5.410083 22 C 3.915560 4.544755 6.179274 4.770777 2.436449 23 C 5.074576 5.075574 2.792874 5.197093 6.527612 24 C 4.939419 5.511966 7.017435 5.350472 3.585204 25 C 5.612333 3.474294 4.081730 6.530768 6.170855 26 C 6.159590 6.691749 8.323206 6.587711 4.722711 27 C 5.221371 5.696021 7.002983 5.436115 4.123586 28 C 7.352499 7.803600 9.419782 7.672028 5.972102 29 C 6.582597 6.965222 8.270770 6.703733 5.508378 30 C 7.535454 7.923736 9.398113 7.723678 6.301570 31 C 8.916111 9.246798 10.699514 9.037529 7.718825 32 H 1.093567 2.823438 2.632576 2.150535 2.110572 33 H 2.842563 1.091703 3.462094 4.180637 2.622265 34 H 2.744911 1.089057 2.864846 4.224335 3.064505 35 H 2.166401 4.186601 3.544985 1.090471 2.752860 36 H 2.171145 4.246146 2.707713 1.092585 3.447078 37 H 2.163945 4.705921 4.019983 1.092507 2.726523 38 H 3.223697 2.422520 2.716314 3.776982 3.753588 39 H 3.747110 3.882965 2.129605 3.621564 4.933983 40 H 5.163913 5.067190 3.424239 5.653267 6.474371 41 H 5.620672 5.709989 3.422457 5.386030 7.020779 42 H 4.985393 2.864712 3.750293 6.271237 5.563166 43 H 4.950675 5.415581 7.178692 5.814334 3.496193 44 H 6.468056 4.457379 4.879939 7.254390 7.021529 45 H 6.339454 6.911437 8.605117 6.862628 4.847038 46 H 4.575699 5.048172 6.140501 4.718294 3.721257 47 H 8.288944 8.730181 10.411782 8.629154 6.866648 48 H 7.048924 7.364331 8.505939 7.056882 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627963 6.794394 0.000000 19 C 1.383786 2.782824 7.989658 0.000000 20 C 2.755757 1.390590 8.133055 2.424285 0.000000 21 C 3.503143 4.153055 6.830196 4.224708 4.786098 22 C 6.652382 7.277873 1.367467 8.007320 8.547400 23 C 2.365087 2.384347 8.633148 1.386048 1.385025 24 C 7.896794 7.766725 1.475716 9.250549 9.139631 25 C 4.675761 4.180484 7.306996 5.288275 4.842678 26 C 9.120807 9.131345 2.510309 10.486269 10.498652 27 C 8.067670 7.524266 2.483250 9.374598 8.902698 28 C 10.308923 10.119096 3.780646 11.667209 11.499408 29 C 9.385734 8.689209 3.762905 10.674526 10.056106 30 C 10.429289 9.923381 4.269876 11.754467 11.300960 31 C 11.776644 11.142507 5.705296 13.086854 12.509686 32 H 2.753432 3.844313 4.310441 3.981214 4.814141 33 H 4.137565 4.473239 3.609978 5.461310 5.725490 34 H 2.924516 4.163919 4.685039 4.205076 5.162263 35 H 4.573165 3.832826 4.106381 5.595529 4.991232 36 H 3.389158 2.998889 5.355539 4.175121 3.850416 37 H 4.567145 4.625693 4.322658 5.534450 5.580555 38 H 3.998037 2.878849 4.908515 5.047142 4.192687 39 H 3.350037 1.083006 6.583924 3.865787 2.146103 40 H 2.151686 3.865191 8.644952 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403231 4.637654 7.079711 4.051995 5.151412 43 H 7.569213 8.314966 2.211930 8.913802 9.571533 44 H 5.560393 4.719857 8.034849 6.055899 5.273253 45 H 9.259942 9.533223 2.740589 10.625844 10.873236 46 H 7.289237 6.552385 2.671271 8.554094 7.922547 47 H 11.249147 11.154624 4.655520 12.615048 12.532641 48 H 9.710402 8.759422 4.630188 10.945415 10.094114 21 22 23 24 25 21 C 0.000000 22 C 6.879715 0.000000 23 C 4.794284 8.841025 0.000000 24 C 7.831660 2.538568 9.780701 0.000000 25 C 2.090242 7.712191 5.337703 8.008299 0.000000 26 C 8.956309 3.033328 11.088177 1.400292 9.210060 27 C 7.899067 3.763340 9.717084 1.400087 7.713742 28 C 9.984838 4.413438 12.185816 2.421515 10.026698 29 C 9.045029 4.946594 10.946911 2.421522 8.666588 30 C 10.025978 5.209403 12.123476 2.794359 9.781379 31 C 11.256960 6.620917 13.394930 4.229802 10.860531 32 H 4.832048 4.222208 4.842529 5.693606 5.970139 33 H 3.240695 3.837333 6.111865 4.603652 3.883707 34 H 2.645460 4.506820 5.150965 5.941755 4.135716 35 H 6.340961 4.877889 5.741594 4.913153 6.511716 36 H 6.021108 5.792348 4.342328 6.410448 6.494740 37 H 6.910499 4.659003 5.957927 5.393346 7.551698 38 H 3.707485 5.653502 5.091706 5.581000 3.188973 39 H 4.605880 7.257932 3.369882 7.385678 4.197535 40 H 4.711247 8.512572 2.161110 9.970303 6.014884 41 H 5.593983 9.417495 2.143793 9.809659 5.321490 42 H 1.080347 6.925054 4.875390 8.200724 3.149627 43 H 7.618092 1.079845 9.810919 2.943215 8.516131 44 H 3.134324 8.550994 5.900628 8.600381 1.080344 45 H 9.173167 2.746517 11.342638 2.161853 9.651697 46 H 7.210065 4.023731 8.801610 2.145956 6.906219 47 H 10.885096 5.077512 13.182003 3.404453 10.989013 48 H 9.312376 5.884863 11.087675 3.404658 8.695693 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805046 6.145931 8.074119 7.524360 8.389761 33 H 5.744726 4.810675 6.817040 6.047972 6.947986 34 H 7.008009 6.345481 8.213992 7.654676 8.499792 35 H 6.208017 4.753266 7.158081 5.933570 7.041453 36 H 7.668592 6.415690 8.736037 7.653725 8.731091 37 H 6.494411 5.650608 7.607826 6.897238 7.785101 38 H 6.940093 5.166857 7.779498 6.241407 7.477358 39 H 8.778628 6.965437 9.658689 8.037783 9.330834 40 H 11.148101 10.201856 12.377753 11.529003 12.553612 41 H 11.191361 9.445588 12.119493 10.520489 11.815858 42 H 9.257172 8.434474 10.368215 9.638361 10.542291 43 H 2.931361 4.299555 4.260162 5.300617 5.284875 44 H 9.805616 8.155484 10.514848 8.989002 10.142708 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261733 3.316131 0.000000 34 H 9.863747 2.595880 1.778730 0.000000 35 H 8.290724 3.058536 4.274434 4.726635 0.000000 36 H 10.018359 2.494293 4.741461 4.533672 1.776111 37 H 9.103988 2.475913 4.896140 4.856739 1.774528 38 H 8.643485 4.034869 2.566636 3.477958 3.475483 39 H 10.481072 4.297671 4.508466 4.620051 3.511430 40 H 13.912670 4.513628 6.141317 4.679877 6.473346 41 H 12.961110 5.788869 6.573290 6.162828 5.544995 42 H 11.821712 4.754470 3.634859 2.541870 6.739249 43 H 6.625173 5.158059 4.668457 5.281201 5.936027 44 H 11.126456 6.907390 4.773588 5.187332 7.119401 45 H 4.584070 6.830942 6.002430 7.062390 6.641855 46 H 4.598855 5.583469 4.264755 5.810337 3.948691 47 H 2.674809 8.949363 7.732853 9.072799 8.159137 48 H 2.675666 8.055524 6.498020 8.157906 6.177758 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975360 4.812360 0.000000 39 H 3.135332 4.678202 2.401714 0.000000 40 H 4.986898 6.192093 6.023738 4.948128 0.000000 41 H 4.510837 6.278288 4.741083 2.495395 4.297308 42 H 6.247493 7.042240 4.523986 5.261236 4.306531 43 H 6.831423 5.626106 6.641838 8.315989 9.351576 44 H 7.182064 8.308154 3.713301 4.573622 6.813132 45 H 7.950694 6.658862 7.493788 9.290995 11.199993 46 H 5.620713 5.092364 4.207791 5.937776 9.433583 47 H 9.705384 8.495296 8.826160 10.719885 13.288428 48 H 7.922205 7.343366 6.295825 8.002693 11.857125 41 42 43 44 45 41 H 0.000000 42 H 6.049660 0.000000 43 H 10.460686 7.595432 0.000000 44 H 5.553277 4.165320 9.357878 0.000000 45 H 11.635335 9.351931 2.297310 10.328854 0.000000 46 H 8.421691 7.814543 4.764757 7.318298 4.294074 47 H 13.172893 11.221964 4.718015 11.487180 2.455936 48 H 10.455796 9.999480 6.316581 8.894852 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833370 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6010910259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5589521501 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3179 638. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1295 818. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000360 -0.000002770 -0.000001824 2 9 0.000000287 -0.000001966 -0.000000385 3 9 -0.000000201 0.000001587 0.000000175 4 8 -0.000000130 0.000001319 0.000000427 5 7 0.000000081 -0.000000793 0.000002602 6 7 0.000000054 -0.000000391 -0.000001282 7 7 0.000000184 0.000000615 0.000003191 8 7 0.000000153 -0.000000844 0.000004458 9 7 -0.000000275 0.000001681 -0.000000176 10 6 0.000000041 0.000000138 0.000000049 11 6 0.000000065 -0.000000387 -0.000001476 12 6 0.000000237 -0.000001142 0.000001156 13 6 -0.000000021 0.000000509 0.000000132 14 6 -0.000000156 0.000000929 -0.000002556 15 6 0.000000174 -0.000000998 -0.000001523 16 6 0.000000008 -0.000000547 -0.000000047 17 6 -0.000000387 0.000001963 0.000000227 18 6 0.000000119 -0.000001157 -0.000001404 19 6 -0.000000021 -0.000000240 -0.000000179 20 6 -0.000000348 0.000002335 0.000000425 21 6 0.000000015 -0.000001251 0.000003315 22 6 0.000000381 -0.000002625 -0.000001674 23 6 -0.000000140 0.000001199 0.000000134 24 6 0.000000101 -0.000000623 -0.000001119 25 6 -0.000000065 0.000000509 0.000004642 26 6 0.000000169 -0.000001418 -0.000001499 27 6 -0.000000142 0.000000811 -0.000000534 28 6 0.000000082 -0.000000858 -0.000001191 29 6 -0.000000230 0.000001413 -0.000000273 30 6 -0.000000107 0.000000587 -0.000000656 31 6 -0.000000084 0.000001216 -0.000000401 32 1 0.000000125 -0.000001162 -0.000001804 33 1 0.000000226 -0.000001206 0.000001333 34 1 0.000000274 -0.000002151 0.000000870 35 1 -0.000000281 0.000001775 -0.000002207 36 1 -0.000000235 0.000001413 -0.000002540 37 1 -0.000000125 0.000000588 -0.000003625 38 1 -0.000000225 0.000001478 0.000001565 39 1 -0.000000363 0.000002786 0.000000566 40 1 0.000000167 -0.000001057 -0.000000323 41 1 -0.000000487 0.000003423 0.000000628 42 1 0.000000335 -0.000002394 0.000002890 43 1 0.000000498 -0.000003510 -0.000001800 44 1 -0.000000105 0.000001265 0.000005321 45 1 0.000000338 -0.000002485 -0.000001996 46 1 -0.000000207 0.000001408 -0.000000261 47 1 0.000000213 -0.000001448 -0.000001530 48 1 -0.000000353 0.000002481 0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005321 RMS 0.000001456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000084 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= -3.64D-11 DEPred=-1.79D-11 R= 2.03D+00 Trust test= 2.03D+00 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-1.57717406D-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= 3.02648240D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 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3.13338 D120 -0.00525 -0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.966003D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758887 -1.708883 2.595374 2 9 0 -3.549894 -0.981891 1.771364 3 9 0 -6.992982 -0.952867 -1.393261 4 8 0 -0.814890 0.231176 -1.270364 5 7 0 -2.111712 2.017689 0.699421 6 7 0 1.553703 -1.055957 0.250857 7 7 0 -1.843953 2.724642 -0.423027 8 7 0 -3.651451 3.571094 0.626938 9 7 0 8.626111 1.001760 -1.667489 10 6 0 -1.512630 -0.224628 -0.138022 11 6 0 -0.879759 -1.584689 0.284837 12 6 0 -1.359975 0.815561 0.999490 13 6 0 -2.998398 -0.432625 -0.467545 14 6 0 -0.817430 -2.562712 -0.892856 15 6 0 0.487347 -1.413751 0.896265 16 6 0 -3.943220 -0.796325 0.490266 17 6 0 -3.470655 -0.255238 -1.767939 18 6 0 2.655982 -0.987369 1.076719 19 6 0 -5.286857 -0.977082 0.213087 20 6 0 -4.810293 -0.426532 -2.099258 21 6 0 -3.195491 2.528516 1.301625 22 6 0 2.413459 -1.305271 2.384422 23 6 0 -5.696584 -0.784488 -1.096936 24 6 0 3.950451 -0.574591 0.500786 25 6 0 -2.794177 3.643727 -0.420107 26 6 0 5.148904 -0.723986 1.209453 27 6 0 3.985152 -0.018153 -0.783510 28 6 0 6.353257 -0.318273 0.657494 29 6 0 5.184367 0.389037 -1.346548 30 6 0 6.374160 0.241675 -0.625174 31 6 0 7.619605 0.661844 -1.202083 32 1 0 -1.533295 -2.001982 1.055969 33 1 0 -0.304789 1.077903 1.097339 34 1 0 -1.724117 0.427690 1.949754 35 1 0 -0.155903 -2.177054 -1.669244 36 1 0 -1.812410 -2.713227 -1.318420 37 1 0 -0.436380 -3.529192 -0.554793 38 1 0 -1.006714 1.179314 -1.369364 39 1 0 -2.756419 0.018063 -2.534800 40 1 0 -5.984387 -1.255958 0.992390 41 1 0 -5.164709 -0.286429 -3.113094 42 1 0 -3.603727 2.118376 2.213918 43 1 0 3.097935 -1.312024 3.219593 44 1 0 -2.863393 4.390510 -1.197710 45 1 0 5.150335 -1.171982 2.196961 46 1 0 3.058034 0.092356 -1.333307 47 1 0 7.277074 -0.438594 1.211693 48 1 0 5.203429 0.821637 -2.340392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446696 0.000000 3 F 8.750557 4.676596 0.000000 4 O 4.602667 4.266602 6.291731 0.000000 5 N 5.071718 3.494984 6.085254 2.958620 0.000000 6 N 2.560235 5.325798 8.703997 3.095329 4.804559 7 N 5.961683 4.632923 6.401401 2.827423 1.353280 8 N 7.155696 4.695711 5.976057 4.775027 2.188404 9 N 9.349481 12.806861 15.743311 9.480718 11.042428 10 C 3.851527 2.893035 5.669235 1.405986 2.467428 11 C 2.835342 3.114924 6.370770 2.391699 3.829715 12 C 3.661863 2.936387 6.370507 2.406420 1.449229 13 C 5.012734 2.370349 4.133316 2.419268 2.855182 14 C 3.921932 4.130790 6.401519 2.819278 5.019022 15 C 1.745798 4.153507 7.836432 3.015939 4.309135 16 C 5.232022 1.352905 3.587928 3.733902 3.364051 17 C 6.248249 3.613997 3.610243 2.745409 3.619502 18 C 2.534929 6.244634 9.960145 4.363554 5.648331 19 C 6.539254 2.333515 2.343459 4.864052 4.391665 20 C 7.395928 4.108375 2.353634 4.133145 4.592293 21 C 5.938555 3.559384 5.814068 4.190484 1.340958 22 C 1.716104 6.003499 10.142791 5.112766 5.861610 23 C 7.494049 3.588090 1.340451 4.989247 4.891871 24 C 3.982462 7.618100 11.112571 5.147302 6.596151 25 C 7.097029 5.173973 6.301244 4.035593 2.088803 26 C 4.707765 8.720742 12.419819 6.529064 7.777755 27 C 4.968321 8.014555 11.034714 4.831107 6.596627 28 C 6.081624 9.987667 13.517781 7.443176 8.781468 29 C 6.286882 9.374867 12.251151 6.001817 7.750566 30 C 6.760762 10.282381 13.442373 7.217952 8.770337 31 C 8.192099 11.674801 14.702774 8.445760 10.007626 32 H 2.776648 2.370453 6.075159 3.303775 4.076696 33 H 3.337917 3.902277 7.420178 2.565769 2.075213 34 H 3.338724 2.313483 6.390824 3.351787 2.059529 35 H 4.386683 4.978491 6.951291 2.528426 5.199195 36 H 4.789369 3.945014 5.472001 3.109158 5.151974 37 H 3.829587 4.646904 7.094330 3.846516 5.928549 38 H 5.213269 4.582875 6.354697 0.972400 2.490736 39 H 6.454332 4.491387 4.493805 2.326746 3.856726 40 H 6.945966 2.570733 2.607769 5.835693 5.079390 41 H 8.348592 5.191265 2.597027 4.752315 5.400465 42 H 5.815997 3.132157 5.825060 4.845550 2.128367 43 H 2.453221 6.811754 11.101082 6.152348 6.676727 44 H 8.044315 6.176519 6.755992 4.636993 3.129602 45 H 4.442051 8.712707 12.664828 7.040960 8.071801 46 H 4.895414 7.379546 10.105395 3.875922 5.879215 47 H 6.783434 10.855029 14.514984 8.490529 9.718285 48 H 7.107691 9.837679 12.361164 6.141154 8.011386 6 7 8 9 10 6 N 0.000000 7 N 5.127486 0.000000 8 N 6.974573 2.255207 0.000000 9 N 7.611387 10.683597 12.751643 0.000000 10 C 3.200739 2.981475 4.423486 10.326536 0.000000 11 C 2.490471 4.472256 5.863566 10.043050 1.558557 12 C 3.542957 2.429481 3.603140 10.337763 1.548944 13 C 4.650405 3.362002 4.201682 11.773977 1.536020 14 C 3.033259 5.406532 6.925678 10.123536 2.553373 15 C 1.296797 4.929684 6.484664 8.868314 2.546305 16 C 5.508256 4.199790 4.379287 12.879328 2.574753 17 C 5.473652 3.651662 4.517625 12.162314 2.547829 18 C 1.379048 6.023095 7.795229 6.865111 4.408479 19 C 6.841119 5.095193 4.850952 14.178260 3.864487 20 C 6.813197 4.640993 4.975548 13.519001 3.842108 21 C 6.042135 2.199897 1.322903 12.284009 3.533328 22 C 2.313750 6.499810 7.978146 7.767717 4.790061 23 C 7.379492 5.254608 5.111301 14.444923 4.328791 24 C 2.457353 6.731529 8.659765 5.389628 5.511425 25 C 6.437490 1.321988 1.355175 11.788084 4.084862 26 C 3.735584 7.966058 9.809856 4.831766 6.814769 27 C 2.838820 6.452235 8.555101 4.833233 5.539394 28 C 4.872910 8.810284 10.734165 3.509116 7.906566 29 C 4.221544 7.463593 9.596447 3.510561 6.832779 30 C 5.068342 8.587396 10.637936 2.595271 7.915567 31 C 6.469703 9.717046 11.783283 1.159827 9.236654 32 H 3.327570 4.962349 5.977443 10.938611 2.141268 33 H 2.953622 2.718876 4.199693 9.349387 2.163697 34 H 3.978890 3.304609 3.917326 10.979127 2.197511 35 H 2.804710 5.331902 7.108622 9.339627 2.827952 36 H 4.066925 5.511183 6.830752 11.085382 2.770619 37 H 3.275117 6.411635 7.883352 10.192957 3.500308 38 H 3.765274 1.996136 4.086620 9.639073 1.934736 39 H 5.243143 3.552147 4.839597 11.457831 2.711172 40 H 7.577115 5.915384 5.373693 15.021281 4.726319 41 H 7.552841 5.227852 5.581960 13.926088 4.710898 42 H 6.366245 3.227668 2.152015 12.879483 3.923516 43 H 3.356132 7.347490 8.724730 7.732910 5.806317 44 H 7.160523 2.101074 2.149842 11.988037 4.924124 45 H 4.091033 8.424255 10.120927 5.633839 7.123533 46 H 2.468038 5.637997 7.807776 5.651741 4.734992 47 H 5.836208 9.791399 11.655565 3.490588 8.895302 48 H 4.853909 7.547404 9.735166 3.492849 7.144967 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526255 2.528752 0.000000 14 C 1.532115 3.909994 3.078113 0.000000 15 C 1.507329 2.897082 3.869497 2.494696 0.000000 16 C 3.169939 3.087173 1.393689 3.847559 4.491768 17 C 3.562875 3.641462 1.394819 3.623508 4.909778 18 C 3.672237 4.402775 5.887657 4.292496 2.217508 19 C 4.449366 4.387756 2.448824 4.869611 5.830853 20 C 4.740710 4.801013 2.438337 4.686322 6.165448 21 C 4.828553 2.528758 3.455020 6.032538 5.410090 22 C 3.915560 4.544752 6.179274 4.770781 2.436449 23 C 5.074586 5.075562 2.792874 5.197102 6.527620 24 C 4.939419 5.511974 7.017430 5.350472 3.585203 25 C 5.612332 3.474293 4.081740 6.530765 6.170844 26 C 6.159586 6.691771 8.323205 6.587698 4.722708 27 C 5.221374 5.696011 7.002970 5.436131 4.123587 28 C 7.352496 7.803620 9.419779 7.672017 5.972100 29 C 6.582600 6.965215 8.270756 6.703747 5.508379 30 C 7.535454 7.923744 9.398105 7.723679 6.301569 31 C 8.916111 9.246805 10.699505 9.037530 7.718825 32 H 1.093566 2.823434 2.632585 2.150534 2.110572 33 H 2.842559 1.091703 3.462093 4.180640 2.622260 34 H 2.744915 1.089057 2.864833 4.224336 3.064526 35 H 2.166401 4.186605 3.544981 1.090471 2.752860 36 H 2.171144 4.246144 2.707712 1.092585 3.447078 37 H 2.163945 4.705922 4.019985 1.092507 2.726524 38 H 3.223695 2.422514 2.716327 3.776989 3.753569 39 H 3.747135 3.882945 2.129605 3.621609 4.933996 40 H 5.163906 5.067191 3.424239 5.653247 6.474371 41 H 5.620696 5.709968 3.422457 5.386070 7.020795 42 H 4.985383 2.864714 3.750236 6.271210 5.563184 43 H 4.950675 5.415574 7.178691 5.814340 3.496194 44 H 6.468057 4.457378 4.879959 7.254391 7.021513 45 H 6.339446 6.911469 8.605120 6.862603 4.847032 46 H 4.575705 5.048145 6.140482 4.718326 3.721261 47 H 8.288939 8.730209 10.411782 8.629137 6.866645 48 H 7.048929 7.364314 8.505922 7.056906 6.141200 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627963 6.794393 0.000000 19 C 1.383786 2.782825 7.989660 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503137 4.152978 6.830209 4.224683 4.786011 22 C 6.652384 7.277876 1.367467 8.007326 8.547406 23 C 2.365087 2.384347 8.633151 1.386047 1.385025 24 C 7.896792 7.766719 1.475716 9.250548 9.139627 25 C 4.675803 4.180454 7.306967 5.288314 4.842652 26 C 9.120810 9.131342 2.510309 10.486273 10.498650 27 C 8.067660 7.524252 2.483249 9.374588 8.902685 28 C 10.308925 10.119089 3.780646 11.667210 11.499402 29 C 9.385724 8.689192 3.762904 10.674515 10.056089 30 C 10.429285 9.923368 4.269876 11.754462 11.300947 31 C 11.776639 11.142492 5.705296 13.086847 12.509670 32 H 2.753429 3.844339 4.310442 3.981219 4.814168 33 H 4.137565 4.473231 3.609977 5.461307 5.725480 34 H 2.924506 4.163896 4.685067 4.205058 5.162235 35 H 4.573146 3.832845 4.106380 5.595515 4.991250 36 H 3.389132 2.998926 5.355539 4.175104 3.850453 37 H 4.567126 4.625725 4.322661 5.534441 5.580590 38 H 3.998054 2.878855 4.908480 5.047160 4.192696 39 H 3.350037 1.083006 6.583923 3.865787 2.146103 40 H 2.151686 3.865191 8.644954 1.082420 3.409506 41 H 3.838781 2.163385 8.899947 3.399324 1.083099 42 H 3.403191 4.637557 7.079747 4.051928 5.151295 43 H 7.569217 8.314966 2.211930 8.913810 9.571538 44 H 5.560445 4.719842 8.034806 6.055954 5.273244 45 H 9.259950 9.533223 2.740588 10.625852 10.873238 46 H 7.289220 6.552367 2.671270 8.554077 7.922530 47 H 11.249152 11.154619 4.655520 12.615053 12.532636 48 H 9.710387 8.759401 4.630188 10.945399 10.094092 21 22 23 24 25 21 C 0.000000 22 C 6.879730 0.000000 23 C 4.794221 8.841033 0.000000 24 C 7.831673 2.538568 9.780698 0.000000 25 C 2.090241 7.712161 5.337710 8.008262 0.000000 26 C 8.956349 3.033332 11.088178 1.400292 9.210044 27 C 7.899047 3.763335 9.717073 1.400087 7.713671 28 C 9.984873 4.413440 12.185814 2.421514 10.026675 29 C 9.045010 4.946590 10.946897 2.421522 8.666513 30 C 10.025987 5.209402 12.123466 2.794359 9.781329 31 C 11.256967 6.620916 13.394918 4.229802 10.860477 32 H 4.832044 4.222210 4.842548 5.693606 5.970147 33 H 3.240705 3.837313 6.111857 4.603660 3.883703 34 H 2.645464 4.506842 5.150940 5.941785 4.135718 35 H 6.340941 4.877892 5.741595 4.913152 6.511706 36 H 6.021081 5.792352 4.342338 6.410447 6.494743 37 H 6.910485 4.659012 5.957942 5.393348 7.551696 38 H 3.707461 5.653464 5.091720 5.580962 3.188956 39 H 4.605791 7.257933 3.369883 7.385671 4.197474 40 H 4.711243 8.512579 2.161110 9.970303 6.014939 41 H 5.593879 9.417503 2.143793 9.809654 5.321440 42 H 1.080347 6.925096 4.875287 8.200762 3.149627 43 H 7.618107 1.079845 9.810927 2.943213 8.516094 44 H 3.134324 8.550951 5.900655 8.600325 1.080344 45 H 9.173228 2.746525 11.342644 2.161853 9.651702 46 H 7.210014 4.023724 8.801594 2.145956 6.906123 47 H 10.885148 5.077517 13.182003 3.404453 10.989004 48 H 9.312335 5.884857 11.087656 3.404658 8.695596 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720269 3.721136 2.454036 2.454727 1.435444 32 H 6.805043 6.145934 8.074117 7.524363 8.389761 33 H 5.744749 4.810668 6.817063 6.047971 6.947999 34 H 7.008054 6.345492 8.214035 7.654688 8.499821 35 H 6.208001 4.753284 7.158068 5.933585 7.041453 36 H 7.668579 6.415704 8.736026 7.653738 8.731092 37 H 6.494393 5.650632 7.607813 6.897259 7.785105 38 H 6.940064 5.166805 7.779466 6.241357 7.477318 39 H 8.778622 6.965422 9.658678 8.037763 9.330817 40 H 11.148106 10.201847 12.377757 11.528994 12.553609 41 H 11.191358 9.445575 12.119484 10.520471 11.815843 42 H 9.257241 8.434477 10.368281 9.638367 10.542328 43 H 2.931369 4.299546 4.260166 5.300608 5.284871 44 H 9.805581 8.155393 10.514802 8.988903 10.142634 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261748 3.316117 0.000000 34 H 9.863775 2.595876 1.778730 0.000000 35 H 8.290725 3.058536 4.274446 4.726640 0.000000 36 H 10.018360 2.494292 4.741463 4.533665 1.776112 37 H 9.103992 2.475913 4.896140 4.856742 1.774528 38 H 8.643445 4.034869 2.566634 3.477952 3.475487 39 H 10.481053 4.297701 4.508457 4.620029 3.511468 40 H 13.912666 4.513626 6.141315 4.679863 6.473325 41 H 12.961091 5.788902 6.573278 6.162798 5.545025 42 H 11.821748 4.754460 3.634876 2.541876 6.739224 43 H 6.625170 5.158062 4.668430 5.281220 5.936031 44 H 11.126375 6.907401 4.773581 5.187333 7.119392 45 H 4.584071 6.830935 6.002460 7.062447 6.641828 46 H 4.598856 5.583475 4.264730 5.810328 3.948730 47 H 2.674809 8.949359 7.732883 9.072851 8.159117 48 H 2.675666 8.055529 6.498010 8.157907 6.177785 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975376 4.812363 0.000000 39 H 3.135391 4.678251 2.401710 0.000000 40 H 4.986870 6.192072 6.023757 4.948128 0.000000 41 H 4.510889 6.278337 4.741089 2.495396 4.297308 42 H 6.247449 7.042221 4.523960 5.261137 4.306484 43 H 6.831429 5.626118 6.641795 8.315987 9.351586 44 H 7.182076 8.308154 3.713287 4.573571 6.813203 45 H 7.950670 6.658827 7.493765 9.290992 11.200004 46 H 5.620742 5.092409 4.207725 5.937758 9.433567 47 H 9.705366 8.495272 8.826133 10.719875 13.288436 48 H 7.922227 7.343400 6.295769 8.002669 11.857110 41 42 43 44 45 41 H 0.000000 42 H 6.049530 0.000000 43 H 10.460692 7.595479 0.000000 44 H 5.553244 4.165320 9.357826 0.000000 45 H 11.635335 9.352024 2.297332 10.328841 0.000000 46 H 8.421676 7.814513 4.764744 7.318184 4.294074 47 H 13.172885 11.222049 4.718023 11.487147 2.455937 48 H 10.455772 9.999463 6.316569 8.894729 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479676 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833373 0.0627955 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6021761719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5600372362 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000002 -0.000000 -0.000002 Rot= 1.000000 0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 3355 2479. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1626 979. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000461 -0.000002968 -0.000001833 2 9 0.000000258 -0.000001919 -0.000000388 3 9 -0.000000134 0.000001497 0.000000168 4 8 -0.000000246 0.000001387 0.000000538 5 7 0.000000186 -0.000000826 0.000002425 6 7 0.000000095 -0.000000327 -0.000001349 7 7 -0.000000165 0.000000379 0.000003470 8 7 0.000000150 -0.000000507 0.000004653 9 7 -0.000000181 0.000001663 -0.000000150 10 6 0.000000058 0.000000065 0.000000003 11 6 0.000000083 -0.000000507 -0.000001639 12 6 0.000000133 -0.000000999 0.000001409 13 6 0.000000049 0.000000564 0.000000097 14 6 -0.000000212 0.000000988 -0.000002503 15 6 0.000000019 -0.000000691 -0.000001342 16 6 -0.000000024 -0.000000538 -0.000000110 17 6 -0.000000256 0.000001910 0.000000377 18 6 0.000000188 -0.000001277 -0.000001365 19 6 0.000000102 -0.000000192 -0.000000078 20 6 -0.000000334 0.000002276 0.000000398 21 6 0.000000318 -0.000001352 0.000003373 22 6 0.000000362 -0.000002541 -0.000001752 23 6 -0.000000256 0.000001311 0.000000069 24 6 0.000000089 -0.000000582 -0.000001064 25 6 -0.000000012 0.000000378 0.000004273 26 6 0.000000159 -0.000001412 -0.000001488 27 6 -0.000000093 0.000000802 -0.000000528 28 6 0.000000123 -0.000000738 -0.000001259 29 6 -0.000000195 0.000001370 -0.000000356 30 6 -0.000000089 0.000000553 -0.000000593 31 6 -0.000000325 0.000001200 -0.000000376 32 1 0.000000120 -0.000001116 -0.000001862 33 1 0.000000135 -0.000001142 0.000001297 34 1 0.000000305 -0.000002134 0.000000887 35 1 -0.000000275 0.000001793 -0.000002256 36 1 -0.000000244 0.000001418 -0.000002577 37 1 -0.000000123 0.000000581 -0.000003653 38 1 -0.000000181 0.000001424 0.000001514 39 1 -0.000000437 0.000002656 0.000000485 40 1 0.000000127 -0.000001021 -0.000000331 41 1 -0.000000455 0.000003346 0.000000589 42 1 0.000000423 -0.000002397 0.000002943 43 1 0.000000512 -0.000003595 -0.000001811 44 1 -0.000000166 0.000001318 0.000005273 45 1 0.000000323 -0.000002454 -0.000001949 46 1 -0.000000196 0.000001353 -0.000000317 47 1 0.000000177 -0.000001402 -0.000001488 48 1 -0.000000356 0.000002406 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005273 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000059 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= 2.82D-11 DEPred=-5.97D-11 R=-4.73D-01 Trust test=-4.73D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-7.97751827D-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= 3.02648254D-03 Quartic linear search produced a step of -0.70093. Iteration 1 RMS(Cart)= 0.00002509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 -0.00000 0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 0.00000 -0.00000 3.24297 R3 2.55662 0.00000 -0.00000 0.00000 -0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 0.00000 2.60602 R12 2.49819 0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 0.00000 -0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 -0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 -0.00000 -0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 -0.00000 0.00000 -0.00000 2.05802 R24 2.63369 0.00000 -0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 -0.00000 0.00000 0.00000 2.63583 R26 2.06069 0.00000 0.00000 -0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 0.00000 -0.00000 0.00000 2.58414 R33 2.78870 -0.00000 0.00000 -0.00000 0.00000 2.78870 R34 2.61925 0.00000 0.00000 -0.00000 0.00000 2.61925 R35 2.04548 0.00000 0.00000 -0.00000 0.00000 2.04548 R36 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 0.00000 -0.00000 0.00000 -0.00000 2.04061 R40 2.64617 -0.00000 0.00000 -0.00000 0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 0.00000 0.00000 -0.00000 0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 0.00000 -0.00000 2.61830 R44 2.04917 0.00000 -0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 0.00000 -0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 -0.00000 0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 -0.00000 0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 -0.00000 0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 -0.00000 0.00000 -0.00000 2.71260 A1 1.56136 -0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.87570 0.00000 -0.00000 -0.00000 -0.00000 1.87569 A3 2.09720 0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 -0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 -0.00000 -0.00000 0.00000 0.00000 2.26821 A6 1.95297 -0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 0.00000 0.00000 -0.00000 0.00000 1.79173 A8 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 -0.00000 -0.00000 0.00000 -0.00000 1.90163 A11 1.92960 -0.00000 -0.00000 0.00000 -0.00000 1.92960 A12 1.92490 0.00000 -0.00000 0.00000 -0.00000 1.92490 A13 1.91008 -0.00000 -0.00000 0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 -0.00000 0.00000 1.92177 A15 1.94445 -0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 0.00000 0.00000 -0.00000 0.00000 1.95992 A17 1.85630 0.00000 -0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 -0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 0.00000 0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 -0.00000 0.00000 -0.00000 1.87472 A21 1.93250 0.00000 0.00000 -0.00000 -0.00000 1.93250 A22 1.89715 -0.00000 0.00000 -0.00000 0.00000 1.89715 A23 1.87827 -0.00000 -0.00000 0.00000 -0.00000 1.87827 A24 1.89912 -0.00000 -0.00000 0.00000 -0.00000 1.89912 A25 1.94836 0.00000 0.00000 -0.00000 0.00000 1.94837 A26 1.90769 0.00000 -0.00000 0.00000 0.00000 1.90769 A27 2.14558 0.00000 0.00000 -0.00000 0.00000 2.14558 A28 2.10632 -0.00000 -0.00000 0.00000 -0.00000 2.10632 A29 2.03128 -0.00000 -0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 -0.00000 -0.00000 0.00000 -0.00000 1.92431 A31 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 -0.00000 -0.00000 0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 -0.00000 -0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 -0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 -0.00000 -0.00000 0.00000 0.00000 2.11377 A38 2.18366 0.00000 0.00000 -0.00000 -0.00000 2.18366 A39 2.08228 0.00000 -0.00000 0.00000 0.00000 2.08228 A40 2.04210 -0.00000 0.00000 -0.00000 0.00000 2.04210 A41 2.15878 -0.00000 -0.00000 -0.00000 -0.00000 2.15878 A42 2.13251 0.00000 0.00000 -0.00000 0.00000 2.13251 A43 2.05890 0.00000 0.00000 0.00000 0.00000 2.05890 A44 2.09175 -0.00000 -0.00000 -0.00000 -0.00000 2.09175 A45 2.00355 0.00000 -0.00000 -0.00000 -0.00000 2.00355 A46 2.07296 0.00000 0.00000 -0.00000 -0.00000 2.07296 A47 2.20659 -0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 A49 2.11199 0.00000 0.00000 -0.00000 0.00000 2.11199 A50 2.12443 -0.00000 -0.00000 0.00000 -0.00000 2.12443 A51 2.06676 0.00000 -0.00000 0.00000 -0.00000 2.06676 A52 2.12037 -0.00000 -0.00000 -0.00000 -0.00000 2.12037 A53 2.09606 0.00000 0.00000 -0.00000 0.00000 2.09606 A54 1.92810 0.00000 -0.00000 -0.00000 -0.00000 1.92810 A55 2.14125 -0.00000 -0.00000 0.00000 -0.00000 2.14125 A56 2.21382 0.00000 0.00000 -0.00000 0.00000 2.21382 A57 1.92114 0.00000 0.00000 0.00000 0.00000 1.92114 A58 2.11133 -0.00000 -0.00000 -0.00000 -0.00000 2.11133 A59 2.25062 -0.00000 0.00000 0.00000 0.00000 2.25062 A60 2.06846 -0.00000 0.00000 -0.00000 -0.00000 2.06846 A61 2.08445 -0.00000 0.00000 -0.00000 0.00000 2.08445 A62 2.13027 0.00000 -0.00000 0.00000 -0.00000 2.13027 A63 2.12162 -0.00000 0.00000 0.00000 0.00000 2.12162 A64 2.08392 0.00000 0.00000 -0.00000 0.00000 2.08392 A65 2.07764 0.00000 -0.00000 0.00000 -0.00000 2.07764 A66 2.00330 -0.00000 -0.00000 0.00000 -0.00000 2.00330 A67 2.12355 0.00000 0.00000 -0.00000 0.00000 2.12355 A68 2.15632 -0.00000 -0.00000 0.00000 -0.00000 2.15632 A69 2.10725 -0.00000 0.00000 -0.00000 0.00000 2.10725 A70 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A71 2.07443 0.00000 -0.00000 -0.00000 -0.00000 2.07443 A72 2.10697 -0.00000 0.00000 0.00000 0.00000 2.10697 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.09931 -0.00000 -0.00000 -0.00000 -0.00000 2.09931 A75 2.08884 -0.00000 0.00000 0.00000 0.00000 2.08884 A76 2.09973 -0.00000 -0.00000 -0.00000 -0.00000 2.09973 A77 2.09460 0.00000 0.00000 0.00000 0.00000 2.09460 A78 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A79 2.10004 0.00000 -0.00000 0.00000 -0.00000 2.10003 A80 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A81 2.09658 0.00000 -0.00000 0.00000 -0.00000 2.09658 A82 2.09249 -0.00000 -0.00000 0.00000 -0.00000 2.09249 A83 2.09412 -0.00000 0.00000 -0.00000 0.00000 2.09412 A84 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 A85 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00687 0.00000 0.00000 -0.00000 0.00000 0.00687 D2 3.14068 -0.00000 -0.00000 -0.00000 -0.00001 3.14068 D3 -0.00551 -0.00000 -0.00000 0.00000 -0.00000 -0.00551 D4 3.12241 0.00000 0.00000 0.00000 0.00000 3.12241 D5 -2.83876 -0.00000 -0.00002 -0.00000 -0.00002 -2.83878 D6 -0.75324 -0.00000 -0.00002 -0.00000 -0.00002 -0.75326 D7 1.36096 0.00000 -0.00001 -0.00000 -0.00002 1.36095 D8 3.03682 -0.00000 0.00001 0.00000 0.00001 3.03683 D9 0.01048 -0.00000 -0.00000 -0.00000 -0.00000 0.01047 D10 -1.02961 0.00000 0.00002 0.00000 0.00002 -1.02959 D11 1.05561 0.00000 0.00002 0.00000 0.00002 1.05563 D12 3.11981 0.00000 0.00002 0.00000 0.00002 3.11983 D13 1.97007 0.00000 0.00003 0.00001 0.00004 1.97011 D14 -2.22790 0.00000 0.00003 0.00001 0.00004 -2.22786 D15 -0.16370 0.00000 0.00003 0.00001 0.00004 -0.16366 D16 -0.01670 -0.00000 0.00000 0.00000 0.00000 -0.01670 D17 3.13073 0.00000 -0.00000 -0.00000 -0.00000 3.13073 D18 -3.02821 -0.00000 -0.00001 -0.00000 -0.00001 -3.02822 D19 0.11921 -0.00000 -0.00001 -0.00001 -0.00002 0.11920 D20 -0.00615 -0.00000 -0.00000 0.00000 -0.00000 -0.00615 D21 -3.13960 0.00000 0.00000 0.00000 0.00001 -3.13959 D22 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D23 -3.12652 0.00000 -0.00000 -0.00000 -0.00000 -3.12652 D24 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D25 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D26 0.01477 0.00000 -0.00000 -0.00000 -0.00000 0.01477 D27 -3.13296 0.00000 0.00000 0.00000 0.00000 -3.13295 D28 -0.00840 -0.00000 -0.00000 0.00000 -0.00000 -0.00840 D29 3.13876 -0.00000 -0.00000 0.00000 -0.00000 3.13876 D30 -0.91473 0.00000 0.00001 -0.00000 0.00000 -0.91472 D31 1.25522 0.00000 0.00001 -0.00000 0.00001 1.25522 D32 -2.98206 0.00000 0.00001 -0.00000 0.00001 -2.98205 D33 -2.98532 0.00000 0.00001 -0.00000 0.00001 -2.98531 D34 -0.81538 0.00000 0.00001 -0.00000 0.00001 -0.81537 D35 1.23054 0.00000 0.00001 -0.00000 0.00001 1.23054 D36 1.18117 -0.00000 0.00000 -0.00000 0.00000 1.18117 D37 -2.93208 -0.00000 0.00001 -0.00000 0.00000 -2.93207 D38 -0.88616 -0.00000 0.00001 -0.00000 0.00000 -0.88616 D39 1.23295 -0.00000 0.00001 -0.00000 0.00001 1.23296 D40 -0.85108 0.00000 0.00001 -0.00000 0.00001 -0.85107 D41 -2.95796 0.00000 0.00001 -0.00000 0.00001 -2.95795 D42 -2.99576 0.00000 0.00001 -0.00000 0.00001 -2.99575 D43 1.20340 0.00000 0.00001 -0.00000 0.00001 1.20340 D44 -0.90349 0.00000 0.00001 -0.00000 0.00001 -0.90348 D45 -0.88603 -0.00000 0.00001 -0.00000 0.00001 -0.88602 D46 -2.97006 0.00000 0.00001 -0.00000 0.00001 -2.97005 D47 1.20624 0.00000 0.00001 -0.00000 0.00001 1.20625 D48 -3.06602 0.00000 0.00001 -0.00000 0.00001 -3.06601 D49 0.07037 0.00000 0.00002 -0.00000 0.00002 0.07039 D50 1.15479 0.00000 0.00002 -0.00000 0.00001 1.15480 D51 -1.99200 0.00000 0.00002 -0.00000 0.00002 -1.99198 D52 -0.96381 0.00000 0.00001 -0.00000 0.00001 -0.96379 D53 2.17259 0.00000 0.00002 -0.00000 0.00002 2.17261 D54 1.11837 0.00000 0.00000 0.00000 0.00000 1.11837 D55 -0.98362 0.00000 0.00000 0.00000 0.00000 -0.98361 D56 -3.07213 0.00000 0.00000 0.00000 0.00000 -3.07212 D57 -1.07085 -0.00000 -0.00000 0.00000 -0.00000 -1.07085 D58 3.11036 0.00000 -0.00000 0.00000 -0.00000 3.11035 D59 1.02184 -0.00000 -0.00000 0.00000 -0.00000 1.02184 D60 -3.12354 -0.00000 -0.00000 0.00000 -0.00000 -3.12354 D61 1.05766 -0.00000 -0.00000 0.00000 -0.00000 1.05766 D62 -1.03085 -0.00000 -0.00000 0.00000 -0.00000 -1.03085 D63 1.93034 0.00000 0.00001 0.00000 0.00001 1.93035 D64 -1.21996 -0.00000 0.00000 0.00000 0.00000 -1.21996 D65 -2.17244 0.00000 0.00001 0.00000 0.00001 -2.17243 D66 0.96045 -0.00000 0.00000 0.00000 0.00000 0.96045 D67 -0.10456 0.00000 0.00001 0.00000 0.00001 -0.10455 D68 3.02833 -0.00000 0.00000 0.00000 0.00000 3.02833 D69 -0.00323 0.00000 0.00000 -0.00000 0.00000 -0.00323 D70 3.13198 0.00000 0.00001 -0.00000 0.00000 3.13198 D71 -3.13983 -0.00000 -0.00000 -0.00000 -0.00001 -3.13984 D72 -0.00463 -0.00000 -0.00000 -0.00000 -0.00000 -0.00463 D73 -3.13399 -0.00000 -0.00001 0.00000 -0.00000 -3.13400 D74 0.01524 0.00000 -0.00000 0.00000 -0.00000 0.01524 D75 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13122 0.00000 0.00000 0.00000 0.00000 -3.13122 D77 3.13833 0.00000 0.00000 0.00000 0.00000 3.13833 D78 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00162 D79 0.00299 0.00000 0.00000 -0.00000 0.00000 0.00299 D80 -3.13697 0.00000 0.00000 -0.00000 0.00000 -3.13697 D81 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D82 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D83 3.13442 -0.00000 -0.00000 0.00000 -0.00000 3.13442 D84 -0.00711 -0.00000 0.00000 0.00000 0.00000 -0.00711 D85 0.00341 0.00000 0.00000 -0.00000 -0.00000 0.00341 D86 -3.12310 -0.00000 -0.00000 -0.00000 -0.00000 -3.12311 D87 3.13050 0.00000 0.00000 0.00000 0.00000 3.13051 D88 0.00399 -0.00000 -0.00000 0.00000 -0.00000 0.00399 D89 -2.92812 -0.00000 -0.00003 -0.00000 -0.00004 -2.92815 D90 0.21517 -0.00000 -0.00003 -0.00000 -0.00004 0.21514 D91 0.22849 -0.00000 -0.00004 -0.00000 -0.00004 0.22845 D92 -2.91140 -0.00000 -0.00004 -0.00000 -0.00004 -2.91144 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00069 -0.00000 -0.00000 0.00000 0.00000 0.00069 D95 -0.00150 -0.00000 -0.00000 0.00000 -0.00000 -0.00150 D96 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D97 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00241 -0.00000 -0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00193 0.00000 -0.00000 0.00000 0.00000 -0.00193 D100 3.13912 -0.00000 -0.00000 -0.00000 -0.00000 3.13912 D101 -3.13027 0.00000 -0.00000 -0.00000 -0.00000 -3.13027 D102 0.02490 -0.00000 -0.00000 -0.00000 -0.00000 0.02489 D103 0.00963 0.00000 -0.00000 -0.00000 -0.00000 0.00963 D104 -3.11839 -0.00000 -0.00000 0.00000 -0.00000 -3.11839 D105 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D106 -0.00718 -0.00000 0.00000 0.00000 0.00000 -0.00718 D107 -0.00762 0.00000 0.00000 -0.00000 0.00000 -0.00762 D108 3.13607 -0.00000 0.00000 0.00000 0.00000 3.13607 D109 -0.00514 -0.00000 -0.00000 0.00000 0.00000 -0.00514 D110 -3.13997 -0.00000 -0.00000 0.00000 -0.00000 -3.13997 D111 3.12309 -0.00000 0.00000 0.00000 0.00000 3.12309 D112 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D113 0.00116 -0.00000 -0.00000 0.00000 -0.00000 0.00116 D114 -3.13859 -0.00000 -0.00000 0.00000 -0.00000 -3.13859 D115 3.14063 0.00000 -0.00000 0.00000 0.00000 3.14063 D116 0.00088 0.00000 -0.00000 -0.00000 -0.00000 0.00087 D117 -0.00146 0.00000 0.00000 -0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D119 3.13338 0.00000 0.00000 -0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 -0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 -0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.808282D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758885 -1.708903 2.595362 2 9 0 -3.549896 -0.981857 1.771366 3 9 0 -6.992980 -0.952885 -1.393264 4 8 0 -0.814894 0.231187 -1.270372 5 7 0 -2.111718 2.017692 0.699426 6 7 0 1.553702 -1.055948 0.250854 7 7 0 -1.843989 2.724638 -0.423034 8 7 0 -3.651446 3.571109 0.626987 9 7 0 8.626119 1.001750 -1.667479 10 6 0 -1.512630 -0.224620 -0.138029 11 6 0 -0.879759 -1.584681 0.284825 12 6 0 -1.359971 0.815567 0.999484 13 6 0 -2.998399 -0.432619 -0.467549 14 6 0 -0.817428 -2.562700 -0.892872 15 6 0 0.487346 -1.413747 0.896257 16 6 0 -3.943221 -0.796306 0.490266 17 6 0 -3.470655 -0.255254 -1.767947 18 6 0 2.655982 -0.987372 1.076717 19 6 0 -5.286858 -0.977071 0.213087 20 6 0 -4.810291 -0.426556 -2.099265 21 6 0 -3.195472 2.528530 1.301664 22 6 0 2.413458 -1.305291 2.384415 23 6 0 -5.696583 -0.784497 -1.096939 24 6 0 3.950453 -0.574593 0.500787 25 6 0 -2.794206 3.643729 -0.420087 26 6 0 5.148900 -0.723961 1.209469 27 6 0 3.985160 -0.018184 -0.783522 28 6 0 6.353255 -0.318250 0.657512 29 6 0 5.184377 0.389004 -1.346557 30 6 0 6.374165 0.241670 -0.625169 31 6 0 7.619612 0.661837 -1.202075 32 1 0 -1.533297 -2.001978 1.055954 33 1 0 -0.304785 1.077914 1.097324 34 1 0 -1.724102 0.427692 1.949751 35 1 0 -0.155899 -2.177039 -1.669256 36 1 0 -1.812406 -2.713213 -1.318438 37 1 0 -0.436378 -3.529182 -0.554811 38 1 0 -1.006735 1.179321 -1.369378 39 1 0 -2.756418 0.018035 -2.534811 40 1 0 -5.984388 -1.255935 0.992393 41 1 0 -5.164706 -0.286471 -3.113105 42 1 0 -3.603681 2.118397 2.213971 43 1 0 3.097934 -1.312060 3.219586 44 1 0 -2.863443 4.390510 -1.197692 45 1 0 5.150327 -1.171933 2.196987 46 1 0 3.058047 0.092306 -1.333330 47 1 0 7.277067 -0.438549 1.211722 48 1 0 5.203445 0.821582 -2.340411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446702 0.000000 3 F 8.750550 4.676596 0.000000 4 O 4.602677 4.266601 6.291731 0.000000 5 N 5.071730 3.494955 6.085261 2.958624 0.000000 6 N 2.560235 5.325802 8.703995 3.095334 4.804559 7 N 5.961707 4.632884 6.401377 2.827422 1.353280 8 N 7.155700 4.695680 5.976100 4.775047 2.188404 9 N 9.349482 12.806862 15.743318 9.480727 11.042442 10 C 3.851533 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114938 6.370763 2.391700 3.829715 12 C 3.661874 2.936377 6.370514 2.406420 1.449229 13 C 5.012735 2.370349 4.133316 2.419268 2.855181 14 C 3.921927 4.130813 6.401511 2.819276 5.019023 15 C 1.745798 4.153513 7.836426 3.015944 4.309136 16 C 5.232023 1.352905 3.587928 3.733902 3.364036 17 C 6.248246 3.613997 3.610243 2.745409 3.619520 18 C 2.534929 6.244637 9.960143 4.363564 5.648338 19 C 6.539253 2.333515 2.343459 4.864052 4.391656 20 C 7.395922 4.108375 2.353634 4.133145 4.592311 21 C 5.938555 3.559362 5.814117 4.190502 1.340958 22 C 1.716104 6.003502 10.142787 5.112778 5.861623 23 C 7.494043 3.588090 1.340451 4.989247 4.891876 24 C 3.982462 7.618101 11.112572 5.147312 6.596159 25 C 7.097046 5.173934 6.301241 4.035605 2.088803 26 C 4.707764 8.720740 12.419818 6.529071 7.777749 27 C 4.968323 8.014561 11.034719 4.831121 6.596654 28 C 6.081624 9.987665 13.517782 7.443183 8.781466 29 C 6.286885 9.374872 12.251158 6.001830 7.750592 30 C 6.760763 10.282382 13.442377 7.217961 8.770349 31 C 8.192100 11.674801 14.702779 8.445769 10.007639 32 H 2.776647 2.370471 6.075146 3.303774 4.076694 33 H 3.337942 3.902273 7.420183 2.565764 2.075214 34 H 3.338724 2.313477 6.390838 3.351786 2.059529 35 H 4.386679 4.978510 6.951288 2.528426 5.199197 36 H 4.789365 3.945042 5.471993 3.109154 5.151974 37 H 3.829577 4.646930 7.094317 3.846515 5.928548 38 H 5.213293 4.582863 6.354684 0.972400 2.490744 39 H 6.454328 4.491387 4.493804 2.326747 3.856755 40 H 6.945965 2.570733 2.607769 5.835693 5.079374 41 H 8.348583 5.191265 2.597027 4.752315 5.400490 42 H 5.815984 3.132151 5.825141 4.845569 2.128366 43 H 2.453220 6.811757 11.101079 6.152363 6.676746 44 H 8.044337 6.176476 6.755974 4.637003 3.129602 45 H 4.442049 8.712701 12.664825 7.040965 8.071784 46 H 4.895418 7.379558 10.105402 3.875941 5.879258 47 H 6.783432 10.855023 14.514984 8.490535 9.718275 48 H 7.107694 9.837687 12.361173 6.141168 8.011423 6 7 8 9 10 6 N 0.000000 7 N 5.127500 0.000000 8 N 6.974575 2.255207 0.000000 9 N 7.611386 10.683640 12.751658 0.000000 10 C 3.200739 2.981467 4.423498 10.326540 0.000000 11 C 2.490471 4.472252 5.863574 10.043049 1.558557 12 C 3.542951 2.429482 3.603141 10.337763 1.548944 13 C 4.650405 3.361980 4.201703 11.773983 1.536020 14 C 3.033260 5.406525 6.925694 10.123532 2.553373 15 C 1.296797 4.929693 6.484666 8.868314 2.546306 16 C 5.508258 4.199755 4.379285 12.879332 2.574754 17 C 5.473649 3.651655 4.517681 12.162322 2.547829 18 C 1.379048 6.023123 7.795233 6.865112 4.408483 19 C 6.841119 5.095158 4.850960 14.178265 3.864487 20 C 6.813193 4.640983 4.975610 13.519009 3.842108 21 C 6.042130 2.199896 1.322903 12.284009 3.533342 22 C 2.313750 6.499843 7.978151 7.767718 4.790067 23 C 7.379490 5.254584 5.111340 14.444930 4.328791 24 C 2.457353 6.731562 8.659771 5.389628 5.511428 25 C 6.437502 1.321988 1.355175 11.788124 4.084865 26 C 3.735587 7.966078 9.809843 4.831766 6.814769 27 C 2.838816 6.452287 8.555134 4.833233 5.539402 28 C 4.872912 8.810309 10.734155 3.509116 7.906567 29 C 4.221541 7.463646 9.596480 3.510561 6.832786 30 C 5.068342 8.587435 10.637948 2.595271 7.915571 31 C 6.469702 9.717088 11.783297 1.159827 9.236657 32 H 3.327570 4.962341 5.977446 10.938611 2.141267 33 H 2.953617 2.718885 4.199688 9.349385 2.163696 34 H 3.978874 3.304609 3.917324 10.979115 2.197512 35 H 2.804711 5.331899 7.108641 9.339622 2.827953 36 H 4.066926 5.511168 6.830772 11.085377 2.770619 37 H 3.275119 6.411630 7.883364 10.192950 3.500308 38 H 3.765291 1.996138 4.086639 9.639101 1.934735 39 H 5.243139 3.552158 4.839667 11.457840 2.711172 40 H 7.577116 5.915345 5.373685 15.021285 4.726319 41 H 7.552835 5.227850 5.582039 13.926098 4.710898 42 H 6.366231 3.227668 2.152016 12.879463 3.923535 43 H 3.356132 7.347531 8.724738 7.732913 5.806325 44 H 7.160541 2.101074 2.149842 11.988095 4.924124 45 H 4.091039 8.424264 10.120897 5.633837 7.123531 46 H 2.468031 5.638064 7.807830 5.651741 4.735005 47 H 5.836211 9.791417 11.655543 3.490588 8.895301 48 H 4.853904 7.547468 9.735217 3.492850 7.144976 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909993 3.078113 0.000000 15 C 1.507330 2.897080 3.869496 2.494696 0.000000 16 C 3.169944 3.087170 1.393689 3.847571 4.491769 17 C 3.562863 3.641472 1.394819 3.623490 4.909772 18 C 3.672238 4.402775 5.887659 4.292494 2.217508 19 C 4.449367 4.387757 2.448824 4.869617 5.830852 20 C 4.740699 4.801023 2.438337 4.686305 6.165440 21 C 4.828561 2.528759 3.455048 6.032554 5.410088 22 C 3.915560 4.544759 6.179276 4.770776 2.436449 23 C 5.074580 5.075569 2.792874 5.197096 6.527615 24 C 4.939419 5.511973 7.017433 5.350470 3.585203 25 C 5.612334 3.474294 4.081735 6.530769 6.170852 26 C 6.159589 6.691759 8.323206 6.587705 4.722710 27 C 5.221371 5.696023 7.002977 5.436117 4.123585 28 C 7.352498 7.803610 9.419781 7.672022 5.972102 29 C 6.582597 6.965224 8.270764 6.703733 5.508378 30 C 7.535453 7.923743 9.398109 7.723675 6.301569 31 C 8.916110 9.246805 10.699510 9.037526 7.718825 32 H 1.093567 2.823436 2.632579 2.150534 2.110572 33 H 2.842563 1.091703 3.462093 4.180640 2.622265 34 H 2.744912 1.089057 2.864840 4.224335 3.064514 35 H 2.166401 4.186604 3.544984 1.090471 2.752860 36 H 2.171145 4.246145 2.707712 1.092585 3.447078 37 H 2.163945 4.705921 4.019984 1.092507 2.726524 38 H 3.223697 2.422520 2.716316 3.776985 3.753583 39 H 3.747119 3.882958 2.129605 3.621580 4.933987 40 H 5.163910 5.067189 3.424239 5.653259 6.474372 41 H 5.620681 5.709981 3.422457 5.386045 7.020785 42 H 4.985394 2.864713 3.750280 6.271232 5.563175 43 H 4.950675 5.415586 7.178695 5.814333 3.496194 44 H 6.468058 4.457379 4.879948 7.254393 7.021524 45 H 6.339452 6.911450 8.605119 6.862620 4.847037 46 H 4.575699 5.048169 6.140493 4.718300 3.721257 47 H 8.288942 8.730194 10.411782 8.629147 6.866647 48 H 7.048924 7.364330 8.505931 7.056885 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627964 6.794393 0.000000 19 C 1.383786 2.782825 7.989660 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503146 4.153034 6.830203 4.224705 4.786073 22 C 6.652386 7.277876 1.367467 8.007325 8.547404 23 C 2.365087 2.384347 8.633150 1.386047 1.385025 24 C 7.896794 7.766722 1.475716 9.250550 9.139629 25 C 4.675778 4.180476 7.306988 5.288290 4.842671 26 C 9.120809 9.131343 2.510309 10.486271 10.498650 27 C 8.067667 7.524259 2.483249 9.374594 8.902691 28 C 10.308925 10.119092 3.780646 11.667210 11.499404 29 C 9.385730 8.689200 3.762904 10.674521 10.056097 30 C 10.429288 9.923374 4.269876 11.754465 11.300953 31 C 11.776642 11.142498 5.705296 13.086851 12.509677 32 H 2.753431 3.844323 4.310442 3.981216 4.814151 33 H 4.137564 4.473237 3.609982 5.461308 5.725486 34 H 2.924510 4.163910 4.685054 4.205067 5.162251 35 H 4.573158 3.832832 4.106379 5.595524 4.991239 36 H 3.389147 2.998902 5.355537 4.175115 3.850430 37 H 4.567138 4.625704 4.322657 5.534446 5.580568 38 H 3.998041 2.878848 4.908506 5.047145 4.192686 39 H 3.350037 1.083006 6.583923 3.865787 2.146103 40 H 2.151686 3.865191 8.644954 1.082420 3.409506 41 H 3.838781 2.163384 8.899945 3.399324 1.083099 42 H 3.403225 4.637628 7.079727 4.051980 5.151379 43 H 7.569218 8.314968 2.211930 8.913809 9.571537 44 H 5.560412 4.719854 8.034836 6.055919 5.273251 45 H 9.259947 9.533222 2.740589 10.625849 10.873237 46 H 7.289231 6.552376 2.671270 8.554087 7.922538 47 H 11.249150 11.154620 4.655520 12.615050 12.532638 48 H 9.710396 8.759411 4.630188 10.945408 10.094102 21 22 23 24 25 21 C 0.000000 22 C 6.879726 0.000000 23 C 4.794267 8.841030 0.000000 24 C 7.831667 2.538568 9.780700 0.000000 25 C 2.090242 7.712186 5.337706 8.008288 0.000000 26 C 8.956324 3.033329 11.088178 1.400292 9.210055 27 C 7.899065 3.763339 9.717079 1.400087 7.713722 28 C 9.984852 4.413439 12.185815 2.421514 10.026692 29 C 9.045026 4.946593 10.946904 2.421522 8.666566 30 C 10.025984 5.209403 12.123471 2.794359 9.781365 31 C 11.256966 6.620917 13.394924 4.229802 10.860515 32 H 4.832050 4.222210 4.842536 5.693606 5.970143 33 H 3.240696 3.837332 6.111861 4.603660 3.883705 34 H 2.645462 4.506836 5.150954 5.941771 4.135717 35 H 6.340958 4.877888 5.741594 4.913150 6.511715 36 H 6.021103 5.792348 4.342332 6.410446 6.494743 37 H 6.910497 4.659003 5.957932 5.393344 7.551699 38 H 3.707479 5.653493 5.091707 5.580989 3.188968 39 H 4.605854 7.257933 3.369882 7.385674 4.197517 40 H 4.711251 8.512578 2.161110 9.970304 6.014905 41 H 5.593952 9.417499 2.143793 9.809655 5.321474 42 H 1.080347 6.925074 4.875362 8.200740 3.149627 43 H 7.618105 1.079845 9.810925 2.943215 8.516126 44 H 3.134324 8.550984 5.900638 8.600363 1.080344 45 H 9.173188 2.746519 11.342641 2.161853 9.651699 46 H 7.210053 4.023730 8.801602 2.145956 6.906192 47 H 10.885115 5.077514 13.182003 3.404453 10.989011 48 H 9.312367 5.884862 11.087665 3.404658 8.695665 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805046 6.145932 8.074119 7.524360 8.389760 33 H 5.744738 4.810680 6.817053 6.047979 6.947997 34 H 7.008030 6.345491 8.214013 7.654687 8.499808 35 H 6.208010 4.753267 7.158074 5.933570 7.041449 36 H 7.668586 6.415691 8.736031 7.653725 8.731088 37 H 6.494404 5.650612 7.607820 6.897241 7.785099 38 H 6.940085 5.166843 7.779489 6.241393 7.477347 39 H 8.778624 6.965429 9.658682 8.037772 9.330824 40 H 11.148104 10.201853 12.377756 11.528999 12.553612 41 H 11.191359 9.445580 12.119487 10.520478 11.815849 42 H 9.257198 8.434480 10.368239 9.638367 10.542307 43 H 2.931363 4.299553 4.260164 5.300616 5.284875 44 H 9.805605 8.155457 10.514833 8.988971 10.142685 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261745 3.316125 0.000000 34 H 9.863763 2.595877 1.778730 0.000000 35 H 8.290720 3.058536 4.274442 4.726637 0.000000 36 H 10.018356 2.494292 4.741463 4.533668 1.776111 37 H 9.103986 2.475913 4.896141 4.856739 1.774528 38 H 8.643474 4.034869 2.566639 3.477957 3.475486 39 H 10.481061 4.297682 4.508465 4.620043 3.511443 40 H 13.912669 4.513628 6.141315 4.679869 6.473338 41 H 12.961099 5.788881 6.573286 6.162816 5.545006 42 H 11.821728 4.754470 3.634862 2.541872 6.739245 43 H 6.625173 5.158061 4.668455 5.281217 5.936025 44 H 11.126430 6.907395 4.773586 5.187333 7.119400 45 H 4.584070 6.830941 6.002443 7.062415 6.641845 46 H 4.598855 5.583470 4.264756 5.810340 3.948698 47 H 2.674809 8.949363 7.732868 9.072823 8.159128 48 H 2.675666 8.055524 6.498025 8.157913 6.177761 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975365 4.812362 0.000000 39 H 3.135353 4.678219 2.401710 0.000000 40 H 4.986887 6.192084 6.023742 4.948128 0.000000 41 H 4.510856 6.278306 4.741081 2.495396 4.297308 42 H 6.247483 7.042238 4.523979 5.261208 4.306523 43 H 6.831423 5.626106 6.641828 8.315990 9.351584 44 H 7.182071 8.308156 3.713297 4.573607 6.813158 45 H 7.950686 6.658850 7.493782 9.290993 11.199999 46 H 5.620717 5.092373 4.207773 5.937766 9.433577 47 H 9.705376 8.495286 8.826152 10.719879 13.288432 48 H 7.922207 7.343372 6.295809 8.002680 11.857119 41 42 43 44 45 41 H 0.000000 42 H 6.049622 0.000000 43 H 10.460690 7.595456 0.000000 44 H 5.553266 4.165320 9.357867 0.000000 45 H 11.635335 9.351963 2.297316 10.328849 0.000000 46 H 8.421682 7.814538 4.764754 7.318264 4.294074 47 H 13.172888 11.221995 4.718018 11.487168 2.455936 48 H 10.455782 9.999479 6.316579 8.894815 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833367 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6011403268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5590014506 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000001 -0.000000 0.000001 Rot= 1.000000 -0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1992 882. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.34D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000374 -0.000002811 -0.000001865 2 9 0.000000263 -0.000001870 -0.000000383 3 9 -0.000000201 0.000001553 0.000000165 4 8 -0.000000293 0.000001303 0.000000453 5 7 0.000000276 -0.000000752 0.000002791 6 7 0.000000056 -0.000000424 -0.000001275 7 7 0.000000092 0.000000605 0.000003286 8 7 0.000000225 -0.000000782 0.000004462 9 7 -0.000000248 0.000001687 -0.000000165 10 6 0.000000003 0.000000089 0.000000066 11 6 0.000000043 -0.000000263 -0.000001481 12 6 0.000000156 -0.000001135 0.000001170 13 6 -0.000000039 0.000000413 0.000000083 14 6 -0.000000168 0.000000956 -0.000002538 15 6 0.000000155 -0.000001034 -0.000001514 16 6 0.000000052 -0.000000614 -0.000000144 17 6 -0.000000309 0.000002049 0.000000382 18 6 0.000000148 -0.000001255 -0.000001394 19 6 0.000000028 -0.000000167 -0.000000141 20 6 -0.000000340 0.000002267 0.000000405 21 6 0.000000016 -0.000001313 0.000003205 22 6 0.000000354 -0.000002543 -0.000001683 23 6 -0.000000184 0.000001212 0.000000120 24 6 0.000000083 -0.000000600 -0.000001131 25 6 -0.000000161 0.000000455 0.000004541 26 6 0.000000192 -0.000001460 -0.000001536 27 6 -0.000000133 0.000000879 -0.000000513 28 6 0.000000106 -0.000000792 -0.000001272 29 6 -0.000000193 0.000001373 -0.000000264 30 6 -0.000000073 0.000000580 -0.000000630 31 6 -0.000000190 0.000001181 -0.000000358 32 1 0.000000164 -0.000001141 -0.000001808 33 1 0.000000203 -0.000001231 0.000001272 34 1 0.000000305 -0.000002060 0.000000854 35 1 -0.000000276 0.000001783 -0.000002228 36 1 -0.000000239 0.000001416 -0.000002547 37 1 -0.000000116 0.000000576 -0.000003650 38 1 -0.000000134 0.000001492 0.000001569 39 1 -0.000000383 0.000002719 0.000000536 40 1 0.000000152 -0.000001038 -0.000000326 41 1 -0.000000480 0.000003384 0.000000596 42 1 0.000000381 -0.000002400 0.000002962 43 1 0.000000492 -0.000003513 -0.000001794 44 1 -0.000000127 0.000001276 0.000005297 45 1 0.000000336 -0.000002479 -0.000001972 46 1 -0.000000206 0.000001393 -0.000000268 47 1 0.000000192 -0.000001432 -0.000001522 48 1 -0.000000355 0.000002470 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005297 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000046 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= -2.64D-11 DEPred=-2.81D-11 R= 9.39D-01 Trust test= 9.39D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-5.37921682D-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= 3.02648241D-03 Quartic linear search produced a step of -0.24888. Iteration 1 RMS(Cart)= 0.00000751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 -0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 -0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 -0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 -0.00000 0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 0.00000 -0.00000 2.06654 R22 2.06302 0.00000 -0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 0.00000 -0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 -0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 0.00000 -0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 -0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 0.00000 -0.00000 0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 -0.00000 0.00000 0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 0.00000 0.00000 2.64578 R42 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 0.00000 2.04846 R49 2.64407 -0.00000 0.00000 -0.00000 0.00000 2.64407 R50 2.04862 -0.00000 0.00000 -0.00000 0.00000 2.04862 R51 2.71260 -0.00000 0.00000 -0.00000 0.00000 2.71260 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 0.00000 0.00000 -0.00000 0.00000 1.87569 A3 2.09721 0.00000 -0.00000 0.00000 -0.00000 2.09721 A4 1.91070 -0.00000 -0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 -0.00000 -0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 0.00000 -0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 0.00000 -0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 -0.00000 -0.00000 0.00000 0.00000 1.87538 A10 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 0.00000 -0.00000 0.00000 1.91008 A14 1.92177 -0.00000 -0.00000 0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 -0.00000 0.00000 -0.00000 1.94445 A16 1.95992 0.00000 -0.00000 0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87472 -0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A22 1.89715 0.00000 -0.00000 0.00000 -0.00000 1.89715 A23 1.87827 0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 0.00000 0.00000 -0.00000 0.00000 1.89912 A25 1.94837 0.00000 -0.00000 0.00000 0.00000 1.94837 A26 1.90769 -0.00000 -0.00000 0.00000 0.00000 1.90769 A27 2.14558 0.00000 -0.00000 0.00000 0.00000 2.14558 A28 2.10632 0.00000 0.00000 -0.00000 0.00000 2.10632 A29 2.03128 -0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 -0.00000 -0.00000 0.00000 -0.00000 1.92868 A32 1.91882 0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 0.00000 0.00000 -0.00000 0.00000 1.90060 A34 1.89820 -0.00000 -0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 0.00000 0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11377 0.00000 -0.00000 0.00000 0.00000 2.11377 A38 2.18366 -0.00000 0.00000 -0.00000 -0.00000 2.18366 A39 2.08228 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.451933D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758887 -1.708894 2.595366 2 9 0 -3.549898 -0.981858 1.771367 3 9 0 -6.992978 -0.952883 -1.393267 4 8 0 -0.814892 0.231189 -1.270369 5 7 0 -2.111720 2.017693 0.699427 6 7 0 1.553704 -1.055949 0.250855 7 7 0 -1.843987 2.724640 -0.423030 8 7 0 -3.651458 3.571100 0.626977 9 7 0 8.626120 1.001748 -1.667482 10 6 0 -1.512629 -0.224619 -0.138026 11 6 0 -0.879758 -1.584680 0.284829 12 6 0 -1.359972 0.815568 0.999487 13 6 0 -2.998398 -0.432619 -0.467548 14 6 0 -0.817428 -2.562699 -0.892867 15 6 0 0.487347 -1.413745 0.896260 16 6 0 -3.943221 -0.796307 0.490266 17 6 0 -3.470652 -0.255253 -1.767947 18 6 0 2.655983 -0.987371 1.076717 19 6 0 -5.286858 -0.977070 0.213086 20 6 0 -4.810288 -0.426555 -2.099266 21 6 0 -3.195482 2.528524 1.301657 22 6 0 2.413460 -1.305284 2.384417 23 6 0 -5.696581 -0.784495 -1.096941 24 6 0 3.950454 -0.574594 0.500786 25 6 0 -2.794210 3.643726 -0.420091 26 6 0 5.148903 -0.723973 1.209463 27 6 0 3.985160 -0.018175 -0.783518 28 6 0 6.353258 -0.318262 0.657505 29 6 0 5.184376 0.389013 -1.346555 30 6 0 6.374166 0.241668 -0.625171 31 6 0 7.619613 0.661834 -1.202078 32 1 0 -1.533296 -2.001976 1.055958 33 1 0 -0.304787 1.077916 1.097329 34 1 0 -1.724104 0.427693 1.949754 35 1 0 -0.155900 -2.177039 -1.669253 36 1 0 -1.812406 -2.713214 -1.318432 37 1 0 -0.436377 -3.529181 -0.554806 38 1 0 -1.006731 1.179323 -1.369374 39 1 0 -2.756414 0.018036 -2.534810 40 1 0 -5.984389 -1.255935 0.992391 41 1 0 -5.164702 -0.286469 -3.113106 42 1 0 -3.603696 2.118387 2.213960 43 1 0 3.097936 -1.312048 3.219588 44 1 0 -2.863445 4.390507 -1.197695 45 1 0 5.150331 -1.171953 2.196977 46 1 0 3.058045 0.092323 -1.333323 47 1 0 7.277072 -0.438570 1.211711 48 1 0 5.203443 0.821598 -2.340405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446704 0.000000 3 F 8.750552 4.676596 0.000000 4 O 4.602674 4.266602 6.291731 0.000000 5 N 5.071727 3.494955 6.085258 2.958624 0.000000 6 N 2.560235 5.325804 8.703995 3.095334 4.804563 7 N 5.961702 4.632886 6.401379 2.827423 1.353280 8 N 7.155699 4.695675 5.976082 4.775042 2.188404 9 N 9.349482 12.806864 15.743316 9.480726 11.042446 10 C 3.851531 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114938 6.370764 2.391699 3.829715 12 C 3.661871 2.936377 6.370514 2.406420 1.449229 13 C 5.012735 2.370349 4.133316 2.419268 2.855180 14 C 3.921928 4.130811 6.401510 2.819277 5.019022 15 C 1.745798 4.153515 7.836427 3.015943 4.309136 16 C 5.232025 1.352905 3.587928 3.733902 3.364036 17 C 6.248245 3.613997 3.610243 2.745409 3.619518 18 C 2.534929 6.244640 9.960144 4.363562 5.648341 19 C 6.539255 2.333515 2.343459 4.864052 4.391654 20 C 7.395923 4.108375 2.353634 4.133145 4.592308 21 C 5.938554 3.559356 5.814102 4.190497 1.340958 22 C 1.716104 6.003504 10.142788 5.112774 5.861622 23 C 7.494045 3.588090 1.340451 4.989247 4.891873 24 C 3.982462 7.618105 11.112572 5.147310 6.596163 25 C 7.097043 5.173932 6.301233 4.035602 2.088803 26 C 4.707764 8.720744 12.419818 6.529070 7.777758 27 C 4.968322 8.014562 11.034717 4.831118 6.596653 28 C 6.081624 9.987669 13.517782 7.443182 8.781475 29 C 6.286884 9.374874 12.251156 6.001827 7.750591 30 C 6.760763 10.282385 13.442376 7.217960 8.770353 31 C 8.192099 11.674804 14.702778 8.445768 10.007643 32 H 2.776648 2.370471 6.075149 3.303774 4.076693 33 H 3.337938 3.902273 7.420182 2.565764 2.075214 34 H 3.338722 2.313477 6.390838 3.351786 2.059529 35 H 4.386681 4.978508 6.951285 2.528426 5.199197 36 H 4.789366 3.945039 5.471992 3.109156 5.151973 37 H 3.829581 4.646929 7.094318 3.846516 5.928548 38 H 5.213287 4.582864 6.354685 0.972400 2.490743 39 H 6.454327 4.491387 4.493804 2.326748 3.856753 40 H 6.945968 2.570733 2.607769 5.835693 5.079373 41 H 8.348584 5.191265 2.597027 4.752315 5.400488 42 H 5.815985 3.132140 5.825120 4.845565 2.128366 43 H 2.453221 6.811759 11.101080 6.152358 6.676743 44 H 8.044332 6.176475 6.755968 4.637001 3.129602 45 H 4.442050 8.712707 12.664826 7.040964 8.071796 46 H 4.895417 7.379557 10.105400 3.875937 5.879251 47 H 6.783433 10.855028 14.514984 8.490535 9.718286 48 H 7.107693 9.837687 12.361170 6.141166 8.011419 6 7 8 9 10 6 N 0.000000 7 N 5.127502 0.000000 8 N 6.974579 2.255207 0.000000 9 N 7.611387 10.683640 12.751667 0.000000 10 C 3.200740 2.981469 4.423493 10.326541 0.000000 11 C 2.490471 4.472253 5.863570 10.043049 1.558557 12 C 3.542956 2.429482 3.603141 10.337767 1.548945 13 C 4.650405 3.361983 4.201694 11.773982 1.536020 14 C 3.033259 5.406527 6.925687 10.123532 2.553373 15 C 1.296797 4.929693 6.484666 8.868314 2.546306 16 C 5.508259 4.199757 4.379275 12.879333 2.574754 17 C 5.473648 3.651658 4.517668 12.162320 2.547829 18 C 1.379048 6.023122 7.795238 6.865111 4.408483 19 C 6.841120 5.095161 4.850947 14.178265 3.864487 20 C 6.813193 4.640985 4.975593 13.519007 3.842108 21 C 6.042135 2.199896 1.322903 12.284018 3.533337 22 C 2.313750 6.499838 7.978153 7.767717 4.790066 23 C 7.379490 5.254586 5.111324 14.444928 4.328791 24 C 2.457353 6.731562 8.659779 5.389628 5.511429 25 C 6.437505 1.321988 1.355175 11.788128 4.084863 26 C 3.735585 7.966083 9.809857 4.831766 6.814771 27 C 2.838817 6.452282 8.555134 4.833233 5.539401 28 C 4.872912 8.810314 10.734170 3.509116 7.906568 29 C 4.221542 7.463641 9.596482 3.510561 6.832786 30 C 5.068342 8.587436 10.637957 2.595271 7.915571 31 C 6.469702 9.717088 11.783306 1.159827 9.236658 32 H 3.327570 4.962342 5.977441 10.938611 2.141267 33 H 2.953623 2.718883 4.199690 9.349389 2.163696 34 H 3.978879 3.304609 3.917325 10.979120 2.197512 35 H 2.804710 5.331901 7.108635 9.339623 2.827952 36 H 4.066925 5.511171 6.830763 11.085378 2.770619 37 H 3.275116 6.411631 7.883358 10.192950 3.500308 38 H 3.765290 1.996139 4.086635 9.639099 1.934735 39 H 5.243137 3.552161 4.839654 11.457837 2.711172 40 H 7.577117 5.915347 5.373672 15.021286 4.726319 41 H 7.552834 5.227852 5.582021 13.926094 4.710898 42 H 6.366237 3.227668 2.152016 12.879475 3.923529 43 H 3.356132 7.347525 8.724739 7.732911 5.806323 44 H 7.160543 2.101074 2.149842 11.988098 4.924123 45 H 4.091036 8.424272 10.120916 5.633837 7.123533 46 H 2.468033 5.638053 7.807822 5.651741 4.735002 47 H 5.836210 9.791424 11.655562 3.490588 8.895303 48 H 4.853906 7.547461 9.735213 3.492850 7.144975 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909994 3.078112 0.000000 15 C 1.507329 2.897081 3.869496 2.494696 0.000000 16 C 3.169944 3.087170 1.393689 3.847569 4.491770 17 C 3.562864 3.641472 1.394819 3.623489 4.909772 18 C 3.672237 4.402778 5.887659 4.292494 2.217508 19 C 4.449367 4.387756 2.448824 4.869616 5.830854 20 C 4.740700 4.801023 2.438337 4.686304 6.165441 21 C 4.828557 2.528758 3.455038 6.032548 5.410088 22 C 3.915560 4.544759 6.179276 4.770777 2.436449 23 C 5.074581 5.075568 2.792875 5.197095 6.527616 24 C 4.939419 5.511976 7.017433 5.350470 3.585203 25 C 5.612332 3.474294 4.081731 6.530766 6.170851 26 C 6.159587 6.691767 8.323206 6.587701 4.722710 27 C 5.221372 5.696023 7.002976 5.436121 4.123586 28 C 7.352497 7.803617 9.419781 7.672019 5.972101 29 C 6.582598 6.965225 8.270763 6.703736 5.508378 30 C 7.535453 7.923747 9.398109 7.723675 6.301569 31 C 8.916110 9.246809 10.699509 9.037526 7.718825 32 H 1.093567 2.823434 2.632580 2.150535 2.110573 33 H 2.842563 1.091703 3.462093 4.180641 2.622266 34 H 2.744912 1.089057 2.864840 4.224335 3.064517 35 H 2.166401 4.186605 3.544981 1.090471 2.752860 36 H 2.171145 4.246145 2.707711 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726523 38 H 3.223697 2.422519 2.716317 3.776986 3.753580 39 H 3.747119 3.882958 2.129605 3.621580 4.933987 40 H 5.163911 5.067189 3.424239 5.653258 6.474374 41 H 5.620682 5.709980 3.422457 5.386045 7.020785 42 H 4.985388 2.864713 3.750267 6.271223 5.563176 43 H 4.950675 5.415584 7.178694 5.814335 3.496194 44 H 6.468056 4.457379 4.879945 7.254391 7.021523 45 H 6.339450 6.911460 8.605120 6.862613 4.847035 46 H 4.575701 5.048164 6.140491 4.718308 3.721258 47 H 8.288941 8.730202 10.411783 8.629142 6.866647 48 H 7.048926 7.364328 8.505930 7.056891 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627966 6.794392 0.000000 19 C 1.383786 2.782825 7.989661 0.000000 20 C 2.755757 1.390590 8.133055 2.424285 0.000000 21 C 3.503136 4.153022 6.830209 4.224692 4.786059 22 C 6.652387 7.277875 1.367467 8.007327 8.547404 23 C 2.365087 2.384347 8.633150 1.386048 1.385025 24 C 7.896795 7.766720 1.475716 9.250551 9.139627 25 C 4.675775 4.180470 7.306990 5.288285 4.842663 26 C 9.120812 9.131342 2.510309 10.486273 10.498649 27 C 8.067666 7.524256 2.483249 9.374594 8.902689 28 C 10.308927 10.119090 3.780646 11.667211 11.499403 29 C 9.385730 8.689198 3.762904 10.674521 10.056094 30 C 10.429289 9.923372 4.269876 11.754466 11.300951 31 C 11.776643 11.142496 5.705296 13.086851 12.509675 32 H 2.753432 3.844325 4.310442 3.981218 4.814153 33 H 4.137564 4.473236 3.609986 5.461307 5.725486 34 H 2.924510 4.163910 4.685058 4.205067 5.162251 35 H 4.573155 3.832830 4.106379 5.595521 4.991236 36 H 3.389144 2.998903 5.355537 4.175112 3.850430 37 H 4.567136 4.625705 4.322657 5.534446 5.580569 38 H 3.998043 2.878849 4.908503 5.047147 4.192688 39 H 3.350037 1.083006 6.583921 3.865787 2.146102 40 H 2.151686 3.865191 8.644956 1.082420 3.409506 41 H 3.838781 2.163384 8.899943 3.399324 1.083099 42 H 3.403210 4.637613 7.079735 4.051961 5.151361 43 H 7.569220 8.314967 2.211930 8.913811 9.571537 44 H 5.560410 4.719848 8.034837 6.055915 5.273244 45 H 9.259950 9.533221 2.740588 10.625851 10.873236 46 H 7.289229 6.552373 2.671270 8.554085 7.922535 47 H 11.249153 11.154619 4.655520 12.615053 12.532637 48 H 9.710395 8.759408 4.630188 10.945406 10.094099 21 22 23 24 25 21 C 0.000000 22 C 6.879729 0.000000 23 C 4.794253 8.841031 0.000000 24 C 7.831675 2.538568 9.780700 0.000000 25 C 2.090242 7.712184 5.337699 8.008292 0.000000 26 C 8.956339 3.033330 11.088178 1.400292 9.210065 27 C 7.899066 3.763337 9.717077 1.400087 7.713718 28 C 9.984866 4.413440 12.185815 2.421514 10.026701 29 C 9.045029 4.946592 10.946902 2.421522 8.666564 30 C 10.025993 5.209403 12.123470 2.794359 9.781369 31 C 11.256975 6.620916 13.394922 4.229802 10.860520 32 H 4.832045 4.222210 4.842539 5.693606 5.970140 33 H 3.240699 3.837331 6.111861 4.603665 3.883705 34 H 2.645462 4.506837 5.150954 5.941776 4.135717 35 H 6.340953 4.877889 5.741591 4.913150 6.511712 36 H 6.021094 5.792349 4.342330 6.410445 6.494740 37 H 6.910492 4.659004 5.957932 5.393343 7.551697 38 H 3.707476 5.653487 5.091709 5.580986 3.188966 39 H 4.605844 7.257931 3.369882 7.385671 4.197510 40 H 4.711239 8.512581 2.161110 9.970306 6.014900 41 H 5.593938 9.417498 2.143793 9.809653 5.321466 42 H 1.080347 6.925081 4.875342 8.200750 3.149627 43 H 7.618107 1.079845 9.810926 2.943215 8.516123 44 H 3.134324 8.550981 5.900632 8.600365 1.080344 45 H 9.173207 2.746521 11.342642 2.161853 9.651712 46 H 7.210048 4.023728 8.801600 2.145956 6.906182 47 H 10.885133 5.077515 13.182003 3.404453 10.989024 48 H 9.312365 5.884860 11.087663 3.404658 8.695658 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805045 6.145933 8.074118 7.524361 8.389760 33 H 5.744747 4.810680 6.817061 6.047980 6.948002 34 H 7.008038 6.345492 8.214021 7.654688 8.499813 35 H 6.208006 4.753272 7.158071 5.933574 7.041449 36 H 7.668583 6.415695 8.736028 7.653729 8.731088 37 H 6.494397 5.650616 7.607815 6.897244 7.785098 38 H 6.940084 5.166837 7.779488 6.241388 7.477344 39 H 8.778622 6.965426 9.658680 8.037769 9.330821 40 H 11.148107 10.201853 12.377758 11.529000 12.553613 41 H 11.191356 9.445577 12.119485 10.520475 11.815846 42 H 9.257215 8.434483 10.368257 9.638372 10.542318 43 H 2.931365 4.299550 4.260164 5.300613 5.284873 44 H 9.805612 8.155452 10.514841 8.988967 10.142687 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261750 3.316124 0.000000 34 H 9.863768 2.595876 1.778730 0.000000 35 H 8.290720 3.058536 4.274444 4.726638 0.000000 36 H 10.018356 2.494292 4.741464 4.533667 1.776111 37 H 9.103985 2.475914 4.896143 4.856740 1.774528 38 H 8.643471 4.034869 2.566638 3.477956 3.475486 39 H 10.481058 4.297684 4.508464 4.620043 3.511441 40 H 13.912670 4.513629 6.141315 4.679869 6.473335 41 H 12.961096 5.788884 6.573285 6.162815 5.545004 42 H 11.821740 4.754463 3.634866 2.541873 6.739238 43 H 6.625172 5.158062 4.668452 5.281217 5.936027 44 H 11.126433 6.907393 4.773585 5.187333 7.119398 45 H 4.584070 6.830939 6.002454 7.062425 6.641838 46 H 4.598855 5.583472 4.264751 5.810337 3.948707 47 H 2.674809 8.949361 7.732878 9.072833 8.159123 48 H 2.675666 8.055526 6.498023 8.157912 6.177768 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975368 4.812363 0.000000 39 H 3.135356 4.678220 2.401712 0.000000 40 H 4.986884 6.192084 6.023744 4.948128 0.000000 41 H 4.510857 6.278307 4.741083 2.495395 4.297308 42 H 6.247471 7.042230 4.523975 5.261196 4.306504 43 H 6.831424 5.626109 6.641821 8.315987 9.351587 44 H 7.182069 8.308154 3.713295 4.573601 6.813154 45 H 7.950679 6.658840 7.493782 9.290991 11.200003 46 H 5.620725 5.092383 4.207763 5.937763 9.433576 47 H 9.705372 8.495278 8.826153 10.719877 13.288436 48 H 7.922213 7.343379 6.295802 8.002676 11.857118 41 42 43 44 45 41 H 0.000000 42 H 6.049604 0.000000 43 H 10.460689 7.595462 0.000000 44 H 5.553259 4.165320 9.357862 0.000000 45 H 11.635333 9.351985 2.297322 10.328861 0.000000 46 H 8.421679 7.814534 4.764750 7.318253 4.294074 47 H 13.172885 11.222016 4.718019 11.487180 2.455936 48 H 10.455778 9.999480 6.316575 8.894806 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833371 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6014238620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5592849548 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.87D-15 for 1295 818. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.30D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000391 -0.000002835 -0.000001858 2 9 0.000000264 -0.000001881 -0.000000417 3 9 -0.000000241 0.000001543 0.000000155 4 8 -0.000000252 0.000001352 0.000000432 5 7 0.000000189 -0.000000575 0.000002600 6 7 0.000000033 -0.000000276 -0.000001284 7 7 -0.000000208 0.000000268 0.000003330 8 7 0.000000076 -0.000000519 0.000004589 9 7 -0.000000230 0.000001666 -0.000000172 10 6 -0.000000023 0.000000159 0.000000135 11 6 0.000000033 -0.000000304 -0.000001452 12 6 0.000000071 -0.000001059 0.000001144 13 6 -0.000000099 0.000000448 0.000000090 14 6 -0.000000165 0.000000946 -0.000002545 15 6 0.000000138 -0.000001047 -0.000001526 16 6 0.000000116 -0.000000513 -0.000000156 17 6 -0.000000278 0.000001963 0.000000393 18 6 0.000000161 -0.000001207 -0.000001369 19 6 0.000000007 -0.000000200 -0.000000139 20 6 -0.000000308 0.000002287 0.000000382 21 6 0.000000334 -0.000001592 0.000003318 22 6 0.000000378 -0.000002631 -0.000001696 23 6 -0.000000155 0.000001200 0.000000145 24 6 0.000000063 -0.000000578 -0.000001123 25 6 0.000000135 0.000000444 0.000004430 26 6 0.000000190 -0.000001400 -0.000001487 27 6 -0.000000129 0.000000807 -0.000000532 28 6 0.000000096 -0.000000760 -0.000001211 29 6 -0.000000193 0.000001336 -0.000000303 30 6 -0.000000075 0.000000580 -0.000000646 31 6 -0.000000200 0.000001211 -0.000000366 32 1 0.000000166 -0.000001170 -0.000001815 33 1 0.000000186 -0.000001248 0.000001281 34 1 0.000000331 -0.000002083 0.000000837 35 1 -0.000000275 0.000001780 -0.000002228 36 1 -0.000000223 0.000001417 -0.000002543 37 1 -0.000000116 0.000000578 -0.000003645 38 1 -0.000000163 0.000001457 0.000001555 39 1 -0.000000387 0.000002737 0.000000556 40 1 0.000000148 -0.000001038 -0.000000318 41 1 -0.000000483 0.000003376 0.000000593 42 1 0.000000386 -0.000002331 0.000002980 43 1 0.000000499 -0.000003557 -0.000001811 44 1 -0.000000157 0.000001312 0.000005280 45 1 0.000000326 -0.000002429 -0.000001957 46 1 -0.000000194 0.000001337 -0.000000294 47 1 0.000000183 -0.000001379 -0.000001495 48 1 -0.000000347 0.000002406 0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005280 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000061 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= -9.55D-12 DEPred=-1.45D-11 R= 6.58D-01 Trust test= 6.58D-01 RLast= 3.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-6.42860828D-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= 3.02648246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 -0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 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0.00000 -0.00525 D121 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 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 0.000019 0.000004 NO Predicted change in Energy=-1.757610D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758882 -1.708907 2.595355 2 9 0 -3.549894 -0.981850 1.771368 3 9 0 -6.992982 -0.952900 -1.393258 4 8 0 -0.814900 0.231192 -1.270380 5 7 0 -2.111718 2.017695 0.699426 6 7 0 1.553702 -1.055944 0.250850 7 7 0 -1.844003 2.724636 -0.423039 8 7 0 -3.651438 3.571120 0.627007 9 7 0 8.626127 1.001741 -1.667470 10 6 0 -1.512632 -0.224617 -0.138035 11 6 0 -0.879759 -1.584679 0.284816 12 6 0 -1.359969 0.815569 0.999479 13 6 0 -2.998402 -0.432618 -0.467550 14 6 0 -0.817426 -2.562693 -0.892884 15 6 0 0.487345 -1.413745 0.896250 16 6 0 -3.943222 -0.796305 0.490268 17 6 0 -3.470660 -0.255258 -1.767949 18 6 0 2.655981 -0.987371 1.076714 19 6 0 -5.286858 -0.977073 0.213091 20 6 0 -4.810296 -0.426566 -2.099264 21 6 0 -3.195459 2.528541 1.301680 22 6 0 2.413455 -1.305295 2.384411 23 6 0 -5.696586 -0.784506 -1.096935 24 6 0 3.950453 -0.574592 0.500787 25 6 0 -2.794214 3.643734 -0.420080 26 6 0 5.148897 -0.723949 1.209477 27 6 0 3.985165 -0.018195 -0.783526 28 6 0 6.353253 -0.318239 0.657523 29 6 0 5.184384 0.388990 -1.346560 30 6 0 6.374168 0.241667 -0.625163 31 6 0 7.619617 0.661831 -1.202068 32 1 0 -1.533297 -2.001978 1.055943 33 1 0 -0.304783 1.077916 1.097314 34 1 0 -1.724095 0.427694 1.949748 35 1 0 -0.155897 -2.177030 -1.669266 36 1 0 -1.812404 -2.713206 -1.318451 37 1 0 -0.436376 -3.529176 -0.554825 38 1 0 -1.006744 1.179325 -1.369385 39 1 0 -2.756425 0.018029 -2.534815 40 1 0 -5.984387 -1.255938 0.992399 41 1 0 -5.164712 -0.286487 -3.113104 42 1 0 -3.603656 2.118412 2.213994 43 1 0 3.097931 -1.312069 3.219583 44 1 0 -2.863459 4.390512 -1.197685 45 1 0 5.150320 -1.171910 2.197000 46 1 0 3.058055 0.092285 -1.333341 47 1 0 7.277063 -0.438530 1.211740 48 1 0 5.203456 0.821556 -2.340418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446698 0.000000 3 F 8.750542 4.676596 0.000000 4 O 4.602682 4.266602 6.291730 0.000000 5 N 5.071731 3.494951 6.085269 2.958625 0.000000 6 N 2.560235 5.325801 8.703995 3.095341 4.804558 7 N 5.961713 4.632875 6.401374 2.827420 1.353280 8 N 7.155698 4.695680 5.976132 4.775055 2.188404 9 N 9.349482 12.806862 15.743328 9.480739 11.042448 10 C 3.851534 2.893036 5.669235 1.405986 2.467429 11 C 2.835342 3.114941 6.370760 2.391700 3.829716 12 C 3.661875 2.936375 6.370519 2.406420 1.449229 13 C 5.012732 2.370349 4.133316 2.419268 2.855184 14 C 3.921926 4.130821 6.401508 2.819273 5.019024 15 C 1.745798 4.153512 7.836423 3.015948 4.309135 16 C 5.232018 1.352905 3.587928 3.733902 3.364037 17 C 6.248243 3.613997 3.610243 2.745408 3.619527 18 C 2.534929 6.244634 9.960142 4.363572 5.648338 19 C 6.539246 2.333515 2.343459 4.864052 4.391660 20 C 7.395917 4.108375 2.353634 4.133144 4.592320 21 C 5.938550 3.559365 5.814147 4.190508 1.340958 22 C 1.716103 6.003497 10.142782 5.112785 5.861624 23 C 7.494037 3.588090 1.340451 4.989246 4.891883 24 C 3.982462 7.618100 11.112574 5.147321 6.596160 25 C 7.097049 5.173927 6.301252 4.035609 2.088803 26 C 4.707763 8.720734 12.419818 6.529079 7.777744 27 C 4.968324 8.014564 11.034726 4.831134 6.596665 28 C 6.081623 9.987660 13.517785 7.443192 8.781462 29 C 6.286886 9.374875 12.251167 6.001843 7.750603 30 C 6.760763 10.282382 13.442384 7.217972 8.770352 31 C 8.192100 11.674802 14.702788 8.445780 10.007644 32 H 2.776646 2.370476 6.075139 3.303774 4.076696 33 H 3.337948 3.902273 7.420187 2.565762 2.075214 34 H 3.338720 2.313477 6.390845 3.351786 2.059529 35 H 4.386679 4.978517 6.951289 2.528423 5.199197 36 H 4.789364 3.945054 5.471989 3.109148 5.151975 37 H 3.829577 4.646938 7.094311 3.846514 5.928549 38 H 5.213299 4.582861 6.354683 0.972400 2.490745 39 H 6.454326 4.491387 4.493804 2.326747 3.856763 40 H 6.945957 2.570733 2.607769 5.835693 5.079377 41 H 8.348578 5.191265 2.597027 4.752314 5.400501 42 H 5.815974 3.132161 5.825183 4.845578 2.128366 43 H 2.453220 6.811751 11.101073 6.152371 6.676748 44 H 8.044341 6.176467 6.755980 4.637006 3.129602 45 H 4.442047 8.712693 12.664822 7.040971 8.071773 46 H 4.895420 7.379564 10.105412 3.875957 5.879277 47 H 6.783431 10.855017 14.514985 8.490543 9.718267 48 H 7.107696 9.837693 12.361186 6.141183 8.011440 6 7 8 9 10 6 N 0.000000 7 N 5.127505 0.000000 8 N 6.974576 2.255207 0.000000 9 N 7.611386 10.683660 12.751664 0.000000 10 C 3.200741 2.981464 4.423505 10.326546 0.000000 11 C 2.490471 4.472250 5.863580 10.043050 1.558557 12 C 3.542949 2.429482 3.603141 10.337765 1.548945 13 C 4.650407 3.361974 4.201718 11.773991 1.536020 14 C 3.033260 5.406521 6.925703 10.123530 2.553372 15 C 1.296797 4.929696 6.484666 8.868314 2.546307 16 C 5.508258 4.199747 4.379296 12.879337 2.574754 17 C 5.473651 3.651653 4.517706 12.162335 2.547829 18 C 1.379048 6.023131 7.795230 6.865112 4.408485 19 C 6.841119 5.095152 4.850978 14.178271 3.864487 20 C 6.813195 4.640981 4.975641 13.519022 3.842108 21 C 6.042128 2.199896 1.322903 12.284008 3.533349 22 C 2.313749 6.499852 7.978147 7.767718 4.790069 23 C 7.379490 5.254580 5.111368 14.444940 4.328791 24 C 2.457353 6.731573 8.659770 5.389628 5.511431 25 C 6.437507 1.321988 1.355175 11.788142 4.084867 26 C 3.735588 7.966084 9.809832 4.831765 6.814770 27 C 2.838815 6.452308 8.555145 4.833234 5.539409 28 C 4.872913 8.810318 10.734146 3.509115 7.906569 29 C 4.221540 7.463669 9.596493 3.510561 6.832794 30 C 5.068342 8.587452 10.637950 2.595271 7.915576 31 C 6.469702 9.717106 11.783301 1.159827 9.236662 32 H 3.327570 4.962339 5.977452 10.938610 2.141267 33 H 2.953613 2.718889 4.199685 9.349384 2.163695 34 H 3.978868 3.304609 3.917323 10.979112 2.197513 35 H 2.804711 5.331896 7.108650 9.339621 2.827953 36 H 4.066927 5.511161 6.830785 11.085376 2.770618 37 H 3.275119 6.411626 7.883373 10.192946 3.500308 38 H 3.765298 1.996136 4.086646 9.639118 1.934735 39 H 5.243142 3.552159 4.839693 11.457856 2.711171 40 H 7.577115 5.915337 5.373700 15.021289 4.726319 41 H 7.552837 5.227851 5.582075 13.926113 4.710897 42 H 6.366225 3.227667 2.152016 12.879453 3.923545 43 H 3.356132 7.347543 8.724733 7.732914 5.806327 44 H 7.160548 2.101074 2.149841 11.988121 4.924125 45 H 4.091041 8.424265 10.120878 5.633836 7.123531 46 H 2.468029 5.638093 7.807852 5.651741 4.735014 47 H 5.836212 9.791423 11.655529 3.490587 8.895302 48 H 4.853903 7.547498 9.735239 3.492850 7.144985 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526252 2.528756 0.000000 14 C 1.532115 3.909993 3.078114 0.000000 15 C 1.507330 2.897079 3.869495 2.494696 0.000000 16 C 3.169945 3.087171 1.393689 3.847575 4.491768 17 C 3.562860 3.641475 1.394819 3.623485 4.909771 18 C 3.672238 4.402773 5.887660 4.292494 2.217508 19 C 4.449366 4.387759 2.448824 4.869620 5.830850 20 C 4.740695 4.801027 2.438337 4.686299 6.165438 21 C 4.828566 2.528759 3.455064 6.032563 5.410086 22 C 3.915560 4.544759 6.179275 4.770776 2.436449 23 C 5.074577 5.075572 2.792874 5.197094 6.527613 24 C 4.939419 5.511971 7.017437 5.350471 3.585204 25 C 5.612336 3.474295 4.081738 6.530771 6.170855 26 C 6.159590 6.691753 8.323207 6.587709 4.722711 27 C 5.221371 5.696028 7.002985 5.436112 4.123585 28 C 7.352499 7.803605 9.419784 7.672026 5.972102 29 C 6.582597 6.965230 8.270772 6.703729 5.508378 30 C 7.535454 7.923744 9.398116 7.723674 6.301570 31 C 8.916110 9.246806 10.699517 9.037524 7.718825 32 H 1.093567 2.823438 2.632576 2.150534 2.110572 33 H 2.842562 1.091703 3.462094 4.180637 2.622264 34 H 2.744913 1.089057 2.864843 4.224337 3.064510 35 H 2.166401 4.186602 3.544986 1.090471 2.752860 36 H 2.171145 4.246146 2.707713 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726524 38 H 3.223697 2.422520 2.716315 3.776982 3.753587 39 H 3.747114 3.882961 2.129605 3.621572 4.933987 40 H 5.163910 5.067191 3.424239 5.653263 6.474369 41 H 5.620675 5.709986 3.422457 5.386037 7.020782 42 H 4.985401 2.864713 3.750302 6.271245 5.563171 43 H 4.950675 5.415586 7.178694 5.814332 3.496194 44 H 6.468059 4.457380 4.879948 7.254393 7.021528 45 H 6.339454 6.911440 8.605118 6.862628 4.847038 46 H 4.575698 5.048180 6.140503 4.718290 3.721257 47 H 8.288944 8.730186 10.411783 8.629152 6.866648 48 H 7.048923 7.364340 8.505942 7.056877 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627963 6.794396 0.000000 19 C 1.383786 2.782825 7.989658 0.000000 20 C 2.755757 1.390590 8.133058 2.424285 0.000000 21 C 3.503161 4.153058 6.830197 4.224725 4.786102 22 C 6.652382 7.277876 1.367467 8.007321 8.547402 23 C 2.365087 2.384346 8.633149 1.386047 1.385025 24 C 7.896795 7.766727 1.475716 9.250550 9.139634 25 C 4.675777 4.180486 7.306993 5.288293 4.842684 26 C 9.120807 9.131347 2.510309 10.486270 10.498654 27 C 8.067672 7.524269 2.483250 9.374600 8.902700 28 C 10.308924 10.119098 3.780646 11.667210 11.499410 29 C 9.385736 8.689212 3.762905 10.674528 10.056108 30 C 10.429291 9.923383 4.269876 11.754469 11.300963 31 C 11.776647 11.142510 5.705296 13.086856 12.509689 32 H 2.753430 3.844317 4.310441 3.981212 4.814144 33 H 4.137565 4.473238 3.609980 5.461310 5.725489 34 H 2.924513 4.163914 4.685047 4.205072 5.162257 35 H 4.573163 3.832832 4.106379 5.595528 4.991237 36 H 3.389154 2.998895 5.355538 4.175119 3.850422 37 H 4.567140 4.625698 4.322657 5.534447 5.580560 38 H 3.998040 2.878847 4.908516 5.047144 4.192686 39 H 3.350037 1.083006 6.583927 3.865787 2.146103 40 H 2.151686 3.865191 8.644951 1.082420 3.409506 41 H 3.838781 2.163384 8.899947 3.399324 1.083099 42 H 3.403250 4.637658 7.079714 4.052013 5.151417 43 H 7.569214 8.314969 2.211930 8.913804 9.571536 44 H 5.560409 4.719860 8.034845 6.055917 5.273260 45 H 9.259942 9.533225 2.740589 10.625844 10.873238 46 H 7.289239 6.552388 2.671271 8.554096 7.922549 47 H 11.249148 11.154626 4.655520 12.615049 12.532643 48 H 9.710405 8.759425 4.630188 10.945418 10.094117 21 22 23 24 25 21 C 0.000000 22 C 6.879718 0.000000 23 C 4.794295 8.841027 0.000000 24 C 7.831661 2.538568 9.780702 0.000000 25 C 2.090241 7.712190 5.337715 8.008296 0.000000 26 C 8.956309 3.033328 11.088179 1.400292 9.210056 27 C 7.899070 3.763340 9.717086 1.400087 7.713741 28 C 9.984839 4.413438 12.185818 2.421515 10.026695 29 C 9.045033 4.946594 10.946913 2.421522 8.666588 30 C 10.025981 5.209403 12.123478 2.794359 9.781378 31 C 11.256964 6.620917 13.394932 4.229802 10.860531 32 H 4.832057 4.222209 4.842530 5.693605 5.970144 33 H 3.240692 3.837334 6.111864 4.603657 3.883706 34 H 2.645460 4.506829 5.150960 5.941764 4.135717 35 H 6.340966 4.877888 5.741595 4.913150 6.511718 36 H 6.021116 5.792347 4.342329 6.410446 6.494745 37 H 6.910505 4.659002 5.957927 5.393344 7.551701 38 H 3.707485 5.653502 5.091707 5.581001 3.188972 39 H 4.605877 7.257935 3.369882 7.385681 4.197531 40 H 4.711268 8.512572 2.161110 9.970303 6.014905 41 H 5.593984 9.417498 2.143793 9.809661 5.321492 42 H 1.080347 6.925059 4.875402 8.200727 3.149627 43 H 7.618096 1.079845 9.810921 2.943215 8.516132 44 H 3.134324 8.550992 5.900642 8.600376 1.080344 45 H 9.173166 2.746515 11.342639 2.161853 9.651693 46 H 7.210070 4.023732 8.801612 2.145956 6.906221 47 H 10.885096 5.077512 13.182005 3.404453 10.989010 48 H 9.312381 5.884863 11.087677 3.404658 8.695695 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805046 6.145931 8.074119 7.524360 8.389760 33 H 5.744731 4.810684 6.817046 6.047982 6.947995 34 H 7.008018 6.345492 8.214002 7.654687 8.499803 35 H 6.208015 4.753262 7.158078 5.933565 7.041448 36 H 7.668590 6.415687 8.736034 7.653721 8.731088 37 H 6.494409 5.650604 7.607824 6.897233 7.785097 38 H 6.940094 5.166860 7.779500 6.241411 7.477362 39 H 8.778631 6.965441 9.658692 8.037786 9.330837 40 H 11.148100 10.201857 12.377753 11.529005 12.553614 41 H 11.191364 9.445590 12.119495 10.520491 11.815861 42 H 9.257174 8.434479 10.368217 9.638366 10.542295 43 H 2.931360 4.299556 4.260162 5.300618 5.284875 44 H 9.805611 8.155482 10.514843 8.989000 10.142705 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261743 3.316128 0.000000 34 H 9.863758 2.595881 1.778730 0.000000 35 H 8.290719 3.058536 4.274436 4.726637 0.000000 36 H 10.018355 2.494293 4.741461 4.533672 1.776111 37 H 9.103982 2.475913 4.896139 4.856741 1.774528 38 H 8.643489 4.034869 2.566639 3.477957 3.475483 39 H 10.481075 4.297675 4.508466 4.620047 3.511439 40 H 13.912672 4.513625 6.141317 4.679873 6.473343 41 H 12.961113 5.788872 6.573289 6.162822 5.545003 42 H 11.821717 4.754481 3.634855 2.541870 6.739256 43 H 6.625174 5.158060 4.668460 5.281211 5.936025 44 H 11.126454 6.907395 4.773588 5.187332 7.119402 45 H 4.584070 6.830942 6.002432 7.062398 6.641854 46 H 4.598855 5.583469 4.264766 5.810347 3.948685 47 H 2.674809 8.949363 7.732858 9.072809 8.159134 48 H 2.675666 8.055523 6.498032 8.157918 6.177752 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975359 4.812360 0.000000 39 H 3.135341 4.678210 2.401711 0.000000 40 H 4.986893 6.192087 6.023741 4.948128 0.000000 41 H 4.510844 6.278295 4.741082 2.495395 4.297308 42 H 6.247503 7.042250 4.523986 5.261235 4.306554 43 H 6.831422 5.626104 6.641839 8.315992 9.351577 44 H 7.182069 8.308157 3.713300 4.573618 6.813153 45 H 7.950693 6.658861 7.493788 9.290998 11.199992 46 H 5.620709 5.092359 4.207796 5.937779 9.433584 47 H 9.705381 8.495293 8.826161 10.719888 13.288428 48 H 7.922200 7.343359 6.295831 8.002696 11.857128 41 42 43 44 45 41 H 0.000000 42 H 6.049662 0.000000 43 H 10.460689 7.595438 0.000000 44 H 5.553280 4.165320 9.357877 0.000000 45 H 11.635338 9.351931 2.297308 10.328848 0.000000 46 H 8.421694 7.814549 4.764758 7.318298 4.294074 47 H 13.172895 11.221966 4.718014 11.487174 2.455936 48 H 10.455798 9.999487 6.316582 8.894853 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833365 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6003923742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5582535456 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 368 234. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1626 979. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002761 -0.000001913 2 9 0.000000283 -0.000001897 -0.000000427 3 9 -0.000000242 0.000001580 0.000000164 4 8 -0.000000162 0.000001310 0.000000474 5 7 0.000000234 -0.000001091 0.000002918 6 7 0.000000006 -0.000000350 -0.000001271 7 7 0.000000338 0.000000728 0.000003215 8 7 0.000000388 -0.000001031 0.000004242 9 7 -0.000000296 0.000001717 -0.000000170 10 6 -0.000000111 0.000000138 0.000000118 11 6 0.000000007 -0.000000197 -0.000001338 12 6 0.000000259 -0.000001245 0.000001089 13 6 -0.000000119 0.000000507 0.000000127 14 6 -0.000000141 0.000000962 -0.000002537 15 6 0.000000101 -0.000001156 -0.000001559 16 6 0.000000072 -0.000000489 -0.000000195 17 6 -0.000000215 0.000001881 0.000000396 18 6 0.000000222 -0.000001263 -0.000001381 19 6 0.000000085 -0.000000203 -0.000000117 20 6 -0.000000356 0.000002296 0.000000373 21 6 -0.000000117 -0.000001037 0.000003155 22 6 0.000000319 -0.000002600 -0.000001645 23 6 -0.000000203 0.000001181 0.000000196 24 6 0.000000050 -0.000000633 -0.000001227 25 6 -0.000000517 0.000000651 0.000004747 26 6 0.000000217 -0.000001378 -0.000001494 27 6 -0.000000113 0.000000760 -0.000000528 28 6 0.000000130 -0.000000873 -0.000001285 29 6 -0.000000237 0.000001413 -0.000000244 30 6 -0.000000104 0.000000577 -0.000000604 31 6 -0.000000072 0.000001167 -0.000000382 32 1 0.000000174 -0.000001147 -0.000001818 33 1 0.000000238 -0.000001204 0.000001320 34 1 0.000000303 -0.000002083 0.000000786 35 1 -0.000000281 0.000001763 -0.000002223 36 1 -0.000000225 0.000001412 -0.000002539 37 1 -0.000000114 0.000000568 -0.000003641 38 1 -0.000000192 0.000001520 0.000001514 39 1 -0.000000374 0.000002774 0.000000555 40 1 0.000000143 -0.000001031 -0.000000332 41 1 -0.000000503 0.000003417 0.000000581 42 1 0.000000370 -0.000002448 0.000002947 43 1 0.000000479 -0.000003474 -0.000001781 44 1 -0.000000070 0.000001229 0.000005307 45 1 0.000000351 -0.000002481 -0.000001979 46 1 -0.000000215 0.000001446 -0.000000243 47 1 0.000000190 -0.000001439 -0.000001537 48 1 -0.000000352 0.000002516 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005307 RMS 0.000001457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000505 RMS 0.000000101 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= -1.64D-11 DEPred=-1.76D-11 R= 9.31D-01 Trust test= 9.31D-01 RLast= 8.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-2.03020819D-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= 3.02648235D-03 Quartic linear search produced a step of -0.27912. Iteration 1 RMS(Cart)= 0.00000571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 -0.00000 0.00000 -0.00000 2.53308 R5 2.65693 0.00000 -0.00000 0.00000 -0.00000 2.65693 R6 1.83757 0.00000 -0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 0.00000 -0.00000 2.19176 R16 2.94525 -0.00000 -0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 -0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 -0.00000 0.00000 0.00000 2.06302 R23 2.05802 -0.00000 -0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 0.00000 -0.00000 0.00000 0.00000 2.04658 R32 2.58414 0.00000 -0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 -0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 0.00000 -0.00000 0.00000 0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 0.00000 0.00000 -0.00000 0.00000 2.04917 R45 2.61912 -0.00000 -0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 -0.00000 0.00000 -0.00000 0.00000 2.04757 R47 2.64509 -0.00000 -0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 0.00000 0.00000 -0.00000 0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 -0.00000 0.00000 1.87569 A3 2.09721 0.00000 -0.00000 0.00000 0.00000 2.09721 A4 1.91070 -0.00000 -0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 0.00000 -0.00000 0.00000 0.00000 2.26821 A6 1.95297 0.00000 -0.00000 0.00000 0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 -0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 0.00000 -0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 -0.00000 -0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 0.00000 -0.00000 -0.00000 1.94445 A16 1.95993 0.00000 -0.00000 0.00000 0.00000 1.95993 A17 1.85630 -0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 -0.00000 -0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 0.00000 0.00000 -0.00000 -0.00000 1.89944 A20 1.87471 0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 -0.00000 -0.00000 -0.00000 -0.00000 1.93250 A22 1.89715 0.00000 -0.00000 0.00000 0.00000 1.89715 A23 1.87827 0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A25 1.94837 -0.00000 -0.00000 -0.00000 -0.00000 1.94836 A26 1.90769 -0.00000 0.00000 0.00000 0.00000 1.90769 A27 2.14558 -0.00000 -0.00000 0.00000 -0.00000 2.14558 A28 2.10632 0.00000 0.00000 -0.00000 0.00000 2.10632 A29 2.03128 0.00000 -0.00000 0.00000 -0.00000 2.03128 A30 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A31 1.92868 -0.00000 0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 -0.00000 0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 -0.00000 -0.00000 0.00000 0.00000 1.89820 A35 1.89261 0.00000 -0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18366 -0.00000 -0.00000 -0.00000 -0.00000 2.18366 A39 2.08228 -0.00000 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1.92114 A58 2.11133 0.00000 0.00000 -0.00000 0.00000 2.11133 A59 2.25062 0.00000 -0.00000 0.00000 -0.00000 2.25062 A60 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 A61 2.08445 0.00000 0.00000 0.00000 0.00000 2.08445 A62 2.13027 -0.00000 -0.00000 -0.00000 -0.00000 2.13027 A63 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A64 2.08392 -0.00000 -0.00000 -0.00000 -0.00000 2.08392 A65 2.07764 -0.00000 0.00000 -0.00000 -0.00000 2.07764 A66 2.00330 0.00000 0.00000 0.00000 0.00000 2.00330 A67 2.12355 -0.00000 -0.00000 -0.00000 -0.00000 2.12355 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10725 0.00000 -0.00000 0.00000 0.00000 2.10725 A70 2.10143 0.00000 -0.00000 0.00000 -0.00000 2.10143 A71 2.07443 -0.00000 0.00000 -0.00000 0.00000 2.07443 A72 2.10697 0.00000 -0.00000 0.00000 0.00000 2.10697 A73 2.07690 -0.00000 -0.00000 -0.00000 -0.00000 2.07690 A74 2.09931 -0.00000 0.00000 -0.00000 0.00000 2.09931 A75 2.08884 0.00000 -0.00000 0.00000 0.00000 2.08884 A76 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A77 2.09460 -0.00000 -0.00000 -0.00000 -0.00000 2.09460 A78 2.08907 0.00000 -0.00000 0.00000 0.00000 2.08907 A79 2.10003 -0.00000 0.00000 -0.00000 0.00000 2.10003 A80 2.09408 -0.00000 -0.00000 -0.00000 -0.00000 2.09408 A81 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A82 2.09249 0.00000 -0.00000 0.00000 0.00000 2.09249 A83 2.09412 -0.00000 -0.00000 -0.00000 -0.00000 2.09412 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D1 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D3 -0.00551 0.00000 -0.00000 0.00000 0.00000 -0.00551 D4 3.12242 -0.00000 -0.00000 0.00000 -0.00000 3.12242 D5 -2.83879 -0.00000 0.00000 -0.00000 0.00000 -2.83879 D6 -0.75327 0.00000 0.00000 -0.00000 0.00000 -0.75326 D7 1.36094 -0.00000 0.00000 -0.00000 -0.00000 1.36094 D8 3.03684 -0.00000 -0.00000 0.00000 -0.00000 3.03684 D9 0.01047 -0.00000 0.00000 -0.00000 -0.00000 0.01047 D10 -1.02958 -0.00000 -0.00000 -0.00000 -0.00001 -1.02958 D11 1.05564 -0.00000 -0.00000 0.00000 -0.00000 1.05563 D12 3.11984 -0.00000 -0.00000 0.00000 -0.00000 3.11983 D13 1.97012 -0.00000 -0.00001 0.00000 -0.00001 1.97012 D14 -2.22785 -0.00000 -0.00001 0.00000 -0.00000 -2.22785 D15 -0.16365 -0.00000 -0.00001 0.00000 -0.00000 -0.16365 D16 -0.01670 0.00000 -0.00000 0.00000 0.00000 -0.01669 D17 3.13073 -0.00000 -0.00000 -0.00000 -0.00000 3.13073 D18 -3.02823 0.00000 0.00000 -0.00000 0.00000 -3.02823 D19 0.11919 0.00000 0.00000 -0.00000 -0.00000 0.11919 D20 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D21 -3.13959 0.00000 -0.00000 0.00000 0.00000 -3.13959 D22 0.00176 -0.00000 -0.00000 -0.00000 -0.00000 0.00176 D23 -3.12652 -0.00000 0.00000 -0.00000 -0.00000 -3.12652 D24 -0.00118 0.00000 0.00000 -0.00000 -0.00000 -0.00118 D25 3.13496 0.00000 -0.00000 0.00000 0.00000 3.13496 D26 0.01477 -0.00000 0.00000 -0.00000 -0.00000 0.01477 D27 -3.13295 0.00000 0.00000 0.00000 0.00000 -3.13295 D28 -0.00840 0.00000 -0.00000 0.00000 0.00000 -0.00840 D29 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D30 -0.91472 -0.00000 -0.00000 0.00000 -0.00000 -0.91472 D31 1.25523 -0.00000 -0.00000 0.00000 -0.00000 1.25523 D32 -2.98205 0.00000 -0.00000 0.00000 -0.00000 -2.98205 D33 -2.98531 -0.00000 -0.00000 0.00000 -0.00000 -2.98531 D34 -0.81536 -0.00000 -0.00000 -0.00000 -0.00000 -0.81537 D35 1.23055 -0.00000 -0.00000 0.00000 -0.00000 1.23055 D36 1.18117 0.00000 -0.00000 0.00000 0.00000 1.18117 D37 -2.93207 -0.00000 -0.00000 0.00000 -0.00000 -2.93207 D38 -0.88616 0.00000 -0.00000 0.00000 0.00000 -0.88616 D39 1.23296 0.00000 -0.00000 -0.00000 -0.00000 1.23296 D40 -0.85107 -0.00000 -0.00000 -0.00000 -0.00000 -0.85107 D41 -2.95795 -0.00000 -0.00000 -0.00000 -0.00000 -2.95795 D42 -2.99575 0.00000 -0.00000 0.00000 0.00000 -2.99575 D43 1.20340 0.00000 -0.00000 -0.00000 -0.00000 1.20340 D44 -0.90348 -0.00000 -0.00000 -0.00000 -0.00000 -0.90348 D45 -0.88602 0.00000 0.00000 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0.00000 0.00000 1.93035 D64 -1.21996 0.00000 -0.00000 0.00000 0.00000 -1.21996 D65 -2.17243 0.00000 -0.00000 0.00000 0.00000 -2.17242 D66 0.96045 -0.00000 -0.00000 0.00000 0.00000 0.96045 D67 -0.10455 -0.00000 -0.00000 0.00000 0.00000 -0.10454 D68 3.02833 -0.00000 -0.00000 0.00000 0.00000 3.02833 D69 -0.00322 -0.00000 -0.00000 -0.00000 -0.00000 -0.00322 D70 3.13198 -0.00000 -0.00000 -0.00000 -0.00000 3.13198 D71 -3.13983 0.00000 0.00000 -0.00000 -0.00000 -3.13984 D72 -0.00463 -0.00000 -0.00000 -0.00000 -0.00000 -0.00463 D73 -3.13400 0.00000 0.00000 0.00000 0.00000 -3.13400 D74 0.01524 0.00000 0.00000 -0.00000 0.00000 0.01524 D75 0.00273 0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13122 -0.00000 -0.00000 -0.00000 -0.00000 -3.13122 D77 3.13834 -0.00000 -0.00000 0.00000 -0.00000 3.13833 D78 -0.00162 -0.00000 -0.00000 0.00000 0.00000 -0.00162 D79 0.00299 -0.00000 -0.00000 -0.00000 -0.00000 0.00299 D80 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 D81 0.00061 -0.00000 -0.00000 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-0.00000 -0.00146 D118 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 0.00000 0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 -0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.410809D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708911 2.595357 2 9 0 -3.549894 -0.981851 1.771368 3 9 0 -6.992982 -0.952892 -1.393258 4 8 0 -0.814898 0.231190 -1.270377 5 7 0 -2.111719 2.017693 0.699424 6 7 0 1.553702 -1.055943 0.250853 7 7 0 -1.843997 2.724637 -0.423038 8 7 0 -3.651443 3.571115 0.626995 9 7 0 8.626122 1.001748 -1.667474 10 6 0 -1.512631 -0.224618 -0.138033 11 6 0 -0.879758 -1.584679 0.284820 12 6 0 -1.359970 0.815568 0.999481 13 6 0 -2.998400 -0.432618 -0.467549 14 6 0 -0.817425 -2.562695 -0.892879 15 6 0 0.487345 -1.413746 0.896254 16 6 0 -3.943221 -0.796304 0.490268 17 6 0 -3.470658 -0.255257 -1.767948 18 6 0 2.655981 -0.987373 1.076716 19 6 0 -5.286858 -0.977070 0.213091 20 6 0 -4.810294 -0.426562 -2.099263 21 6 0 -3.195466 2.528536 1.301670 22 6 0 2.413457 -1.305300 2.384413 23 6 0 -5.696585 -0.784501 -1.096935 24 6 0 3.950453 -0.574593 0.500788 25 6 0 -2.794211 3.643732 -0.420085 26 6 0 5.148899 -0.723954 1.209475 27 6 0 3.985163 -0.018191 -0.783524 28 6 0 6.353254 -0.318243 0.657518 29 6 0 5.184380 0.388996 -1.346558 30 6 0 6.374167 0.241669 -0.625166 31 6 0 7.619614 0.661835 -1.202071 32 1 0 -1.533297 -2.001978 1.055947 33 1 0 -0.304784 1.077916 1.097321 34 1 0 -1.724101 0.427693 1.949748 35 1 0 -0.155894 -2.177033 -1.669260 36 1 0 -1.812402 -2.713207 -1.318449 37 1 0 -0.436378 -3.529179 -0.554819 38 1 0 -1.006741 1.179323 -1.369383 39 1 0 -2.756422 0.018031 -2.534813 40 1 0 -5.984387 -1.255934 0.992399 41 1 0 -5.164710 -0.286481 -3.113103 42 1 0 -3.603669 2.118405 2.213981 43 1 0 3.097934 -1.312075 3.219584 44 1 0 -2.863452 4.390511 -1.197690 45 1 0 5.150324 -1.171919 2.196995 46 1 0 3.058051 0.092293 -1.333335 47 1 0 7.277065 -0.438537 1.211732 48 1 0 5.203450 0.821568 -2.340415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446701 0.000000 3 F 8.750546 4.676596 0.000000 4 O 4.602683 4.266602 6.291730 0.000000 5 N 5.071736 3.494951 6.085263 2.958624 0.000000 6 N 2.560235 5.325801 8.703995 3.095338 4.804557 7 N 5.961715 4.632878 6.401374 2.827420 1.353280 8 N 7.155705 4.695679 5.976114 4.775050 2.188404 9 N 9.349483 12.806860 15.743323 9.480733 11.042444 10 C 3.851536 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114940 6.370762 2.391700 3.829715 12 C 3.661880 2.936374 6.370516 2.406420 1.449229 13 C 5.012735 2.370349 4.133316 2.419268 2.855180 14 C 3.921924 4.130819 6.401511 2.819274 5.019022 15 C 1.745797 4.153512 7.836424 3.015948 4.309136 16 C 5.232022 1.352905 3.587928 3.733902 3.364034 17 C 6.248245 3.613997 3.610243 2.745408 3.619522 18 C 2.534929 6.244635 9.960143 4.363570 5.648340 19 C 6.539249 2.333515 2.343459 4.864052 4.391655 20 C 7.395920 4.108375 2.353634 4.133144 4.592314 21 C 5.938558 3.559362 5.814130 4.190505 1.340958 22 C 1.716104 6.003499 10.142785 5.112785 5.861629 23 C 7.494040 3.588090 1.340451 4.989246 4.891877 24 C 3.982463 7.618100 11.112573 5.147318 6.596161 25 C 7.097054 5.173929 6.301245 4.035606 2.088803 26 C 4.707764 8.720736 12.419819 6.529076 7.777747 27 C 4.968324 8.014562 11.034723 4.831128 6.596660 28 C 6.081624 9.987662 13.517784 7.443189 8.781465 29 C 6.286885 9.374873 12.251163 6.001837 7.750597 30 C 6.760764 10.282381 13.442381 7.217968 8.770351 31 C 8.192101 11.674800 14.702784 8.445775 10.007641 32 H 2.776647 2.370475 6.075141 3.303774 4.076695 33 H 3.337950 3.902271 7.420185 2.565766 2.075215 34 H 3.338728 2.313473 6.390838 3.351786 2.059529 35 H 4.386676 4.978517 6.951293 2.528425 5.199197 36 H 4.789363 3.945052 5.471993 3.109147 5.151972 37 H 3.829574 4.646935 7.094314 3.846514 5.928548 38 H 5.213300 4.582862 6.354683 0.972400 2.490744 39 H 6.454328 4.491387 4.493804 2.326747 3.856758 40 H 6.945961 2.570733 2.607769 5.835693 5.079373 41 H 8.348581 5.191265 2.597027 4.752314 5.400494 42 H 5.815984 3.132153 5.825159 4.845573 2.128366 43 H 2.453220 6.811754 11.101076 6.152371 6.676754 44 H 8.044345 6.176470 6.755976 4.637004 3.129602 45 H 4.442049 8.712697 12.664824 7.040970 8.071779 46 H 4.895419 7.379560 10.105407 3.875950 5.879268 47 H 6.783432 10.855019 14.514985 8.490540 9.718271 48 H 7.107695 9.837688 12.361179 6.141175 8.011431 6 7 8 9 10 6 N 0.000000 7 N 5.127502 0.000000 8 N 6.974574 2.255207 0.000000 9 N 7.611386 10.683649 12.751660 0.000000 10 C 3.200739 2.981465 4.423502 10.326542 0.000000 11 C 2.490471 4.472251 5.863577 10.043048 1.558557 12 C 3.542949 2.429483 3.603141 10.337763 1.548944 13 C 4.650405 3.361977 4.201710 11.773986 1.536020 14 C 3.033260 5.406522 6.925698 10.123529 2.553372 15 C 1.296797 4.929696 6.484667 8.868314 2.546307 16 C 5.508257 4.199750 4.379289 12.879333 2.574754 17 C 5.473650 3.651654 4.517693 12.162329 2.547829 18 C 1.379048 6.023129 7.795233 6.865112 4.408485 19 C 6.841119 5.095154 4.850967 14.178267 3.864487 20 C 6.813194 4.640981 4.975625 13.519016 3.842108 21 C 6.042127 2.199896 1.322903 12.284007 3.533346 22 C 2.313749 6.499853 7.978154 7.767719 4.790070 23 C 7.379490 5.254581 5.111353 14.444934 4.328791 24 C 2.457352 6.731569 8.659772 5.389628 5.511430 25 C 6.437503 1.321988 1.355174 11.788132 4.084866 26 C 3.735588 7.966082 9.809837 4.831766 6.814770 27 C 2.838814 6.452299 8.555140 4.833233 5.539405 28 C 4.872913 8.810314 10.734151 3.509116 7.906568 29 C 4.221540 7.463658 9.596487 3.510561 6.832789 30 C 5.068341 8.587444 10.637949 2.595271 7.915573 31 C 6.469702 9.717097 11.783298 1.159827 9.236659 32 H 3.327570 4.962341 5.977450 10.938610 2.141267 33 H 2.953614 2.718889 4.199687 9.349384 2.163697 34 H 3.978871 3.304609 3.917323 10.979114 2.197511 35 H 2.804709 5.331898 7.108647 9.339617 2.827954 36 H 4.066926 5.511161 6.830777 11.085373 2.770617 37 H 3.275121 6.411628 7.883368 10.192949 3.500308 38 H 3.765295 1.996137 4.086642 9.639110 1.934735 39 H 5.243140 3.552158 4.839679 11.457848 2.711171 40 H 7.577115 5.915339 5.373690 15.021286 4.726319 41 H 7.552836 5.227850 5.582057 13.926106 4.710898 42 H 6.366226 3.227667 2.152016 12.879457 3.923540 43 H 3.356132 7.347545 8.724743 7.732915 5.806329 44 H 7.160544 2.101074 2.149841 11.988107 4.924125 45 H 4.091041 8.424265 10.120888 5.633837 7.123532 46 H 2.468028 5.638080 7.807842 5.651741 4.735009 47 H 5.836212 9.791421 11.655536 3.490588 8.895301 48 H 4.853903 7.547483 9.735227 3.492850 7.144979 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526252 2.528754 0.000000 14 C 1.532115 3.909993 3.078114 0.000000 15 C 1.507329 2.897080 3.869495 2.494696 0.000000 16 C 3.169945 3.087170 1.393689 3.847575 4.491768 17 C 3.562861 3.641473 1.394819 3.623487 4.909771 18 C 3.672238 4.402775 5.887660 4.292493 2.217508 19 C 4.449366 4.387757 2.448824 4.869621 5.830851 20 C 4.740696 4.801025 2.438337 4.686303 6.165439 21 C 4.828564 2.528759 3.455055 6.032558 5.410088 22 C 3.915560 4.544763 6.179277 4.770774 2.436449 23 C 5.074579 5.075570 2.792874 5.197097 6.527614 24 C 4.939419 5.511972 7.017435 5.350469 3.585204 25 C 5.612335 3.474295 4.081736 6.530770 6.170854 26 C 6.159590 6.691756 8.323207 6.587707 4.722711 27 C 5.221370 5.696026 7.002981 5.436112 4.123585 28 C 7.352499 7.803608 9.419782 7.672023 5.972102 29 C 6.582596 6.965227 8.270768 6.703728 5.508377 30 C 7.535453 7.923743 9.398112 7.723673 6.301570 31 C 8.916109 9.246805 10.699513 9.037523 7.718825 32 H 1.093567 2.823438 2.632577 2.150534 2.110572 33 H 2.842563 1.091703 3.462094 4.180639 2.622265 34 H 2.744912 1.089057 2.864838 4.224335 3.064513 35 H 2.166401 4.186603 3.544988 1.090471 2.752858 36 H 2.171145 4.246145 2.707712 1.092585 3.447078 37 H 2.163945 4.705921 4.019983 1.092507 2.726524 38 H 3.223697 2.422521 2.716315 3.776983 3.753587 39 H 3.747116 3.882960 2.129605 3.621575 4.933987 40 H 5.163911 5.067189 3.424239 5.653264 6.474370 41 H 5.620678 5.709983 3.422457 5.386041 7.020784 42 H 4.985397 2.864713 3.750289 6.271239 5.563173 43 H 4.950675 5.415591 7.178696 5.814330 3.496194 44 H 6.468058 4.457380 4.879948 7.254392 7.021527 45 H 6.339454 6.911445 8.605119 6.862625 4.847038 46 H 4.575697 5.048174 6.140498 4.718291 3.721256 47 H 8.288943 8.730190 10.411783 8.629149 6.866648 48 H 7.048922 7.364334 8.505936 7.056878 6.141196 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627964 6.794396 0.000000 19 C 1.383786 2.782825 7.989659 0.000000 20 C 2.755757 1.390590 8.133058 2.424285 0.000000 21 C 3.503152 4.153046 6.830202 4.224713 4.786087 22 C 6.652385 7.277877 1.367467 8.007323 8.547404 23 C 2.365087 2.384347 8.633150 1.386047 1.385025 24 C 7.896794 7.766725 1.475716 9.250550 9.139632 25 C 4.675776 4.180481 7.306993 5.288290 4.842677 26 C 9.120808 9.131346 2.510309 10.486271 10.498653 27 C 8.067669 7.524264 2.483249 9.374597 8.902696 28 C 10.308924 10.119096 3.780646 11.667209 11.499408 29 C 9.385732 8.689207 3.762905 10.674524 10.056103 30 C 10.429289 9.923379 4.269877 11.754467 11.300958 31 C 11.776644 11.142504 5.705296 13.086853 12.509683 32 H 2.753430 3.844318 4.310442 3.981213 4.814146 33 H 4.137564 4.473239 3.609983 5.461308 5.725489 34 H 2.924508 4.163909 4.685053 4.205065 5.162251 35 H 4.573164 3.832835 4.106375 5.595530 4.991242 36 H 3.389154 2.998896 5.355536 4.175120 3.850425 37 H 4.567139 4.625700 4.322658 5.534447 5.580563 38 H 3.998040 2.878847 4.908514 5.047144 4.192685 39 H 3.350037 1.083006 6.583926 3.865787 2.146103 40 H 2.151686 3.865191 8.644952 1.082420 3.409506 41 H 3.838781 2.163385 8.899947 3.399324 1.083099 42 H 3.403235 4.637641 7.079721 4.051993 5.151396 43 H 7.569217 8.314970 2.211930 8.913807 9.571538 44 H 5.560410 4.719857 8.034843 6.055917 5.273255 45 H 9.259945 9.533225 2.740589 10.625846 10.873239 46 H 7.289235 6.552382 2.671270 8.554091 7.922544 47 H 11.249148 11.154624 4.655520 12.615049 12.532641 48 H 9.710400 8.759418 4.630188 10.945412 10.094110 21 22 23 24 25 21 C 0.000000 22 C 6.879727 0.000000 23 C 4.794280 8.841029 0.000000 24 C 7.831665 2.538569 9.780701 0.000000 25 C 2.090241 7.712194 5.337710 8.008294 0.000000 26 C 8.956317 3.033329 11.088179 1.400292 9.210056 27 C 7.899068 3.763340 9.717083 1.400087 7.713733 28 C 9.984845 4.413439 12.185816 2.421515 10.026694 29 C 9.045029 4.946594 10.946908 2.421522 8.666578 30 C 10.025982 5.209404 12.123474 2.794359 9.781372 31 C 11.256964 6.620918 13.394928 4.229802 10.860523 32 H 4.832054 4.222210 4.842532 5.693606 5.970144 33 H 3.240694 3.837338 6.111863 4.603660 3.883707 34 H 2.645460 4.506838 5.150953 5.941770 4.135716 35 H 6.340963 4.877884 5.741599 4.913146 6.511717 36 H 6.021109 5.792346 4.342332 6.410444 6.494742 37 H 6.910501 4.659000 5.957929 5.393345 7.551700 38 H 3.707481 5.653503 5.091706 5.580998 3.188969 39 H 4.605866 7.257936 3.369883 7.385679 4.197524 40 H 4.711257 8.512575 2.161110 9.970304 6.014903 41 H 5.593967 9.417500 2.143793 9.809660 5.321483 42 H 1.080347 6.925071 4.875379 8.200734 3.149627 43 H 7.618107 1.079845 9.810924 2.943216 8.516136 44 H 3.134324 8.550994 5.900639 8.600371 1.080344 45 H 9.173177 2.746517 11.342641 2.161853 9.651696 46 H 7.210062 4.023731 8.801608 2.145956 6.906208 47 H 10.885105 5.077513 13.182004 3.404453 10.989011 48 H 9.312374 5.884863 11.087671 3.404658 8.695680 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805047 6.145931 8.074119 7.524359 8.389760 33 H 5.744734 4.810683 6.817049 6.047982 6.947996 34 H 7.008025 6.345493 8.214009 7.654687 8.499807 35 H 6.208009 4.753260 7.158073 5.933563 7.041444 36 H 7.668588 6.415685 8.736031 7.653719 8.731085 37 H 6.494408 5.650607 7.607823 6.897236 7.785099 38 H 6.940092 5.166854 7.779496 6.241403 7.477356 39 H 8.778629 6.965436 9.658688 8.037779 9.330831 40 H 11.148102 10.201854 12.377754 11.529001 12.553612 41 H 11.191363 9.445586 12.119493 10.520486 11.815856 42 H 9.257186 8.434480 10.368228 9.638366 10.542300 43 H 2.931362 4.299556 4.260164 5.300618 5.284876 44 H 9.805608 8.155471 10.514838 8.988986 10.142695 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261744 3.316127 0.000000 34 H 9.863762 2.595879 1.778730 0.000000 35 H 8.290715 3.058536 4.274439 4.726637 0.000000 36 H 10.018352 2.494293 4.741462 4.533669 1.776111 37 H 9.103985 2.475912 4.896141 4.856740 1.774528 38 H 8.643482 4.034869 2.566643 3.477957 3.475485 39 H 10.481069 4.297677 4.508467 4.620043 3.511444 40 H 13.912670 4.513626 6.141315 4.679867 6.473345 41 H 12.961107 5.788875 6.573289 6.162816 5.545008 42 H 11.821721 4.754476 3.634858 2.541870 6.739252 43 H 6.625175 5.158061 4.668463 5.281221 5.936021 44 H 11.126442 6.907395 4.773588 5.187332 7.119402 45 H 4.584070 6.830943 6.002437 7.062408 6.641847 46 H 4.598855 5.583468 4.264763 5.810344 3.948686 47 H 2.674809 8.949364 7.732863 9.072817 8.159128 48 H 2.675666 8.055522 6.498029 8.157916 6.177752 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975358 4.812361 0.000000 39 H 3.135342 4.678213 2.401710 0.000000 40 H 4.986895 6.192086 6.023741 4.948128 0.000000 41 H 4.510848 6.278299 4.741081 2.495396 4.297308 42 H 6.247493 7.042243 4.523982 5.261221 4.306535 43 H 6.831421 5.626102 6.641840 8.315993 9.351580 44 H 7.182067 8.308156 3.713298 4.573613 6.813154 45 H 7.950690 6.658859 7.493787 9.290997 11.199996 46 H 5.620708 5.092364 4.207786 5.937774 9.433580 47 H 9.705378 8.495292 8.826159 10.719884 13.288430 48 H 7.922198 7.343365 6.295821 8.002688 11.857122 41 42 43 44 45 41 H 0.000000 42 H 6.049641 0.000000 43 H 10.460691 7.595453 0.000000 44 H 5.553274 4.165320 9.357880 0.000000 45 H 11.635338 9.351947 2.297311 10.328849 0.000000 46 H 8.421689 7.814544 4.764757 7.318283 4.294074 47 H 13.172893 11.221980 4.718016 11.487171 2.455936 48 H 10.455791 9.999483 6.316582 8.894834 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833366 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6007248445 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5585859933 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2765 2515. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3422 3117. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000390 -0.000002836 -0.000001866 2 9 0.000000261 -0.000001895 -0.000000359 3 9 -0.000000221 0.000001527 0.000000157 4 8 -0.000000208 0.000001358 0.000000504 5 7 0.000000319 -0.000000374 0.000002709 6 7 0.000000074 -0.000000485 -0.000001316 7 7 -0.000000130 0.000000395 0.000003386 8 7 0.000000120 -0.000000519 0.000004691 9 7 -0.000000265 0.000001654 -0.000000140 10 6 -0.000000042 0.000000121 0.000000103 11 6 -0.000000011 -0.000000240 -0.000001494 12 6 -0.000000020 -0.000001149 0.000001126 13 6 -0.000000080 0.000000418 0.000000042 14 6 -0.000000186 0.000000912 -0.000002557 15 6 0.000000202 -0.000000986 -0.000001496 16 6 0.000000087 -0.000000553 -0.000000198 17 6 -0.000000272 0.000001976 0.000000401 18 6 0.000000147 -0.000001215 -0.000001382 19 6 0.000000009 -0.000000201 -0.000000125 20 6 -0.000000329 0.000002280 0.000000390 21 6 0.000000177 -0.000001701 0.000003241 22 6 0.000000330 -0.000002544 -0.000001668 23 6 -0.000000167 0.000001244 0.000000121 24 6 0.000000078 -0.000000585 -0.000001125 25 6 0.000000120 0.000000297 0.000004311 26 6 0.000000185 -0.000001468 -0.000001529 27 6 -0.000000133 0.000000873 -0.000000516 28 6 0.000000073 -0.000000761 -0.000001206 29 6 -0.000000204 0.000001326 -0.000000308 30 6 -0.000000115 0.000000584 -0.000000634 31 6 -0.000000120 0.000001224 -0.000000413 32 1 0.000000184 -0.000001131 -0.000001787 33 1 0.000000165 -0.000001217 0.000001201 34 1 0.000000395 -0.000002079 0.000000891 35 1 -0.000000290 0.000001783 -0.000002222 36 1 -0.000000234 0.000001401 -0.000002545 37 1 -0.000000107 0.000000575 -0.000003651 38 1 -0.000000147 0.000001464 0.000001560 39 1 -0.000000415 0.000002716 0.000000546 40 1 0.000000148 -0.000001041 -0.000000320 41 1 -0.000000479 0.000003382 0.000000600 42 1 0.000000403 -0.000002310 0.000002988 43 1 0.000000485 -0.000003505 -0.000001791 44 1 -0.000000167 0.000001329 0.000005266 45 1 0.000000337 -0.000002427 -0.000001962 46 1 -0.000000194 0.000001350 -0.000000293 47 1 0.000000196 -0.000001389 -0.000001493 48 1 -0.000000348 0.000002422 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005266 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000067 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= 2.55D-11 DEPred=-1.41D-11 R=-1.81D+00 Trust test=-1.81D+00 RLast= 1.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-5.62687803D-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= 3.02648238D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 -0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 -0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 -0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 0.00000 0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 0.00000 0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 -0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 -0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 0.00000 0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 -0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 -0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A15 1.94445 0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95993 -0.00000 0.00000 -0.00000 -0.00000 1.95993 A17 1.85630 -0.00000 0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 -0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87472 -0.00000 0.00000 -0.00000 -0.00000 1.87471 A21 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 -0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A25 1.94836 0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 0.00000 0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 0.00000 0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 -0.00000 0.00000 0.00000 0.00000 2.10632 A29 2.03128 -0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18366 0.00000 0.00000 0.00000 0.00000 2.18366 A39 2.08228 0.00000 0.00000 -0.00000 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3.13338 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.135950D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758881 -1.708899 2.595355 2 9 0 -3.549893 -0.981850 1.771367 3 9 0 -6.992982 -0.952902 -1.393258 4 8 0 -0.814900 0.231193 -1.270380 5 7 0 -2.111719 2.017695 0.699427 6 7 0 1.553703 -1.055945 0.250849 7 7 0 -1.844007 2.724636 -0.423039 8 7 0 -3.651443 3.571117 0.627011 9 7 0 8.626130 1.001734 -1.667470 10 6 0 -1.512632 -0.224616 -0.138036 11 6 0 -0.879758 -1.584678 0.284815 12 6 0 -1.359969 0.815569 0.999478 13 6 0 -2.998401 -0.432617 -0.467551 14 6 0 -0.817426 -2.562693 -0.892884 15 6 0 0.487345 -1.413744 0.896250 16 6 0 -3.943221 -0.796305 0.490267 17 6 0 -3.470660 -0.255257 -1.767949 18 6 0 2.655981 -0.987369 1.076714 19 6 0 -5.286858 -0.977074 0.213090 20 6 0 -4.810296 -0.426566 -2.099265 21 6 0 -3.195460 2.528539 1.301683 22 6 0 2.413454 -1.305288 2.384412 23 6 0 -5.696585 -0.784507 -1.096936 24 6 0 3.950454 -0.574592 0.500787 25 6 0 -2.794221 3.643731 -0.420078 26 6 0 5.148898 -0.723951 1.209477 27 6 0 3.985167 -0.018194 -0.783526 28 6 0 6.353255 -0.318243 0.657522 29 6 0 5.184386 0.388989 -1.346560 30 6 0 6.374171 0.241664 -0.625164 31 6 0 7.619620 0.661825 -1.202068 32 1 0 -1.533296 -2.001977 1.055943 33 1 0 -0.304783 1.077918 1.097312 34 1 0 -1.724093 0.427693 1.949748 35 1 0 -0.155896 -2.177029 -1.669267 36 1 0 -1.812403 -2.713206 -1.318452 37 1 0 -0.436376 -3.529176 -0.554825 38 1 0 -1.006744 1.179326 -1.369386 39 1 0 -2.756425 0.018031 -2.534815 40 1 0 -5.984386 -1.255940 0.992398 41 1 0 -5.164713 -0.286486 -3.113104 42 1 0 -3.603655 2.118410 2.213999 43 1 0 3.097928 -1.312057 3.219585 44 1 0 -2.863469 4.390510 -1.197684 45 1 0 5.150321 -1.171913 2.196999 46 1 0 3.058056 0.092288 -1.333340 47 1 0 7.277064 -0.438536 1.211739 48 1 0 5.203458 0.821556 -2.340418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446694 0.000000 3 F 8.750540 4.676596 0.000000 4 O 4.602679 4.266602 6.291731 0.000000 5 N 5.071725 3.494949 6.085269 2.958626 0.000000 6 N 2.560235 5.325802 8.703995 3.095342 4.804561 7 N 5.961708 4.632872 6.401371 2.827421 1.353280 8 N 7.155690 4.695676 5.976129 4.775056 2.188404 9 N 9.349483 12.806863 15.743330 9.480742 11.042454 10 C 3.851531 2.893036 5.669235 1.405986 2.467429 11 C 2.835342 3.114941 6.370760 2.391700 3.829715 12 C 3.661869 2.936375 6.370519 2.406419 1.449229 13 C 5.012730 2.370349 4.133316 2.419268 2.855183 14 C 3.921928 4.130820 6.401507 2.819274 5.019024 15 C 1.745797 4.153512 7.836423 3.015948 4.309135 16 C 5.232016 1.352905 3.587928 3.733902 3.364036 17 C 6.248241 3.613997 3.610243 2.745409 3.619527 18 C 2.534929 6.244633 9.960142 4.363572 5.648337 19 C 6.539243 2.333515 2.343459 4.864052 4.391659 20 C 7.395915 4.108375 2.353634 4.133145 4.592320 21 C 5.938542 3.559362 5.814147 4.190510 1.340958 22 C 1.716103 6.003494 10.142781 5.112783 5.861619 23 C 7.494035 3.588090 1.340451 4.989247 4.891883 24 C 3.982462 7.618099 11.112574 5.147322 6.596162 25 C 7.097044 5.173923 6.301246 4.035610 2.088803 26 C 4.707763 8.720734 12.419819 6.529079 7.777746 27 C 4.968324 8.014564 11.034727 4.831135 6.596667 28 C 6.081623 9.987661 13.517785 7.443193 8.781466 29 C 6.286885 9.374876 12.251169 6.001844 7.750606 30 C 6.760763 10.282382 13.442385 7.217974 8.770356 31 C 8.192100 11.674803 14.702790 8.445782 10.007649 32 H 2.776646 2.370475 6.075139 3.303774 4.076694 33 H 3.337943 3.902273 7.420187 2.565761 2.075214 34 H 3.338712 2.313478 6.390847 3.351786 2.059529 35 H 4.386680 4.978517 6.951288 2.528425 5.199199 36 H 4.789365 3.945053 5.471989 3.109149 5.151975 37 H 3.829580 4.646937 7.094310 3.846514 5.928549 38 H 5.213296 4.582861 6.354684 0.972400 2.490747 39 H 6.454325 4.491387 4.493804 2.326747 3.856763 40 H 6.945954 2.570733 2.607769 5.835693 5.079376 41 H 8.348577 5.191265 2.597027 4.752315 5.400501 42 H 5.815964 3.132160 5.825186 4.845579 2.128366 43 H 2.453220 6.811747 11.101071 6.152368 6.676741 44 H 8.044337 6.176463 6.755973 4.637007 3.129602 45 H 4.442048 8.712692 12.664822 7.040972 8.071774 46 H 4.895420 7.379565 10.105413 3.875958 5.879278 47 H 6.783431 10.855017 14.514986 8.490544 9.718271 48 H 7.107696 9.837694 12.361188 6.141184 8.011444 6 7 8 9 10 6 N 0.000000 7 N 5.127510 0.000000 8 N 6.974579 2.255207 0.000000 9 N 7.611387 10.683669 12.751673 0.000000 10 C 3.200742 2.981463 4.423505 10.326548 0.000000 11 C 2.490471 4.472250 5.863578 10.043050 1.558557 12 C 3.542950 2.429483 3.603141 10.337768 1.548945 13 C 4.650408 3.361972 4.201716 11.773993 1.536020 14 C 3.033260 5.406521 6.925703 10.123530 2.553373 15 C 1.296797 4.929697 6.484666 8.868315 2.546307 16 C 5.508259 4.199744 4.379293 12.879338 2.574754 17 C 5.473652 3.651650 4.517705 12.162337 2.547829 18 C 1.379048 6.023133 7.795230 6.865112 4.408485 19 C 6.841120 5.095149 4.850975 14.178273 3.864487 20 C 6.813196 4.640978 4.975640 13.519025 3.842108 21 C 6.042130 2.199896 1.322903 12.284014 3.533349 22 C 2.313749 6.499849 7.978142 7.767718 4.790067 23 C 7.379491 5.254577 5.111366 14.444942 4.328791 24 C 2.457353 6.731578 8.659773 5.389628 5.511432 25 C 6.437511 1.321988 1.355175 11.788153 4.084866 26 C 3.735587 7.966090 9.809835 4.831765 6.814771 27 C 2.838815 6.452313 8.555149 4.833234 5.539410 28 C 4.872913 8.810325 10.734152 3.509115 7.906570 29 C 4.221541 7.463675 9.596499 3.510562 6.832795 30 C 5.068342 8.587459 10.637957 2.595271 7.915577 31 C 6.469702 9.717115 11.783309 1.159827 9.236664 32 H 3.327570 4.962338 5.977449 10.938610 2.141267 33 H 2.953615 2.718890 4.199685 9.349386 2.163695 34 H 3.978868 3.304609 3.917323 10.979112 2.197513 35 H 2.804711 5.331897 7.108651 9.339621 2.827953 36 H 4.066926 5.511160 6.830784 11.085376 2.770618 37 H 3.275118 6.411627 7.883372 10.192945 3.500308 38 H 3.765301 1.996138 4.086648 9.639121 1.934735 39 H 5.243143 3.552157 4.839692 11.457858 2.711172 40 H 7.577115 5.915334 5.373696 15.021290 4.726319 41 H 7.552838 5.227848 5.582074 13.926116 4.710898 42 H 6.366226 3.227668 2.152016 12.879457 3.923546 43 H 3.356132 7.347539 8.724725 7.732914 5.806325 44 H 7.160554 2.101074 2.149841 11.988135 4.924124 45 H 4.091040 8.424270 10.120881 5.633836 7.123531 46 H 2.468030 5.638097 7.807855 5.651741 4.735015 47 H 5.836212 9.791430 11.655535 3.490587 8.895303 48 H 4.853904 7.547505 9.735245 3.492850 7.144987 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526252 2.528756 0.000000 14 C 1.532115 3.909993 3.078114 0.000000 15 C 1.507330 2.897078 3.869495 2.494697 0.000000 16 C 3.169944 3.087172 1.393689 3.847575 4.491767 17 C 3.562860 3.641475 1.394819 3.623486 4.909771 18 C 3.672238 4.402772 5.887660 4.292495 2.217508 19 C 4.449365 4.387760 2.448824 4.869619 5.830849 20 C 4.740695 4.801028 2.438337 4.686300 6.165438 21 C 4.828565 2.528759 3.455063 6.032562 5.410085 22 C 3.915560 4.544754 6.179274 4.770778 2.436449 23 C 5.074577 5.075573 2.792874 5.197094 6.527613 24 C 4.939419 5.511971 7.017437 5.350471 3.585204 25 C 5.612335 3.474295 4.081735 6.530771 6.170855 26 C 6.159589 6.691754 8.323208 6.587709 4.722711 27 C 5.221371 5.696029 7.002986 5.436113 4.123586 28 C 7.352499 7.803607 9.419785 7.672025 5.972102 29 C 6.582598 6.965231 8.270774 6.703729 5.508378 30 C 7.535454 7.923745 9.398117 7.723674 6.301570 31 C 8.916111 9.246808 10.699519 9.037524 7.718825 32 H 1.093567 2.823437 2.632576 2.150534 2.110572 33 H 2.842562 1.091703 3.462094 4.180637 2.622264 34 H 2.744911 1.089057 2.864843 4.224335 3.064508 35 H 2.166401 4.186602 3.544987 1.090471 2.752860 36 H 2.171145 4.246145 2.707713 1.092585 3.447078 37 H 2.163945 4.705921 4.019983 1.092507 2.726524 38 H 3.223697 2.422520 2.716315 3.776983 3.753587 39 H 3.747115 3.882961 2.129605 3.621573 4.933987 40 H 5.163910 5.067192 3.424239 5.653262 6.474369 41 H 5.620676 5.709986 3.422457 5.386038 7.020783 42 H 4.985400 2.864713 3.750304 6.271245 5.563169 43 H 4.950675 5.415580 7.178692 5.814334 3.496193 44 H 6.468058 4.457380 4.879944 7.254393 7.021529 45 H 6.339454 6.911440 8.605118 6.862626 4.847037 46 H 4.575699 5.048180 6.140504 4.718292 3.721257 47 H 8.288943 8.730188 10.411784 8.629151 6.866648 48 H 7.048925 7.364341 8.505944 7.056879 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627963 6.794396 0.000000 19 C 1.383786 2.782824 7.989658 0.000000 20 C 2.755757 1.390590 8.133058 2.424285 0.000000 21 C 3.503159 4.153058 6.830196 4.224725 4.786103 22 C 6.652380 7.277875 1.367467 8.007319 8.547401 23 C 2.365087 2.384347 8.633149 1.386048 1.385025 24 C 7.896795 7.766728 1.475716 9.250550 9.139634 25 C 4.675773 4.180483 7.306995 5.288288 4.842679 26 C 9.120807 9.131348 2.510309 10.486269 10.498655 27 C 8.067673 7.524270 2.483250 9.374600 8.902702 28 C 10.308925 10.119100 3.780646 11.667210 11.499412 29 C 9.385737 8.689214 3.762905 10.674529 10.056110 30 C 10.429292 9.923385 4.269876 11.754470 11.300964 31 C 11.776648 11.142512 5.705296 13.086857 12.509691 32 H 2.753429 3.844317 4.310441 3.981212 4.814144 33 H 4.137565 4.473238 3.609980 5.461310 5.725489 34 H 2.924514 4.163915 4.685044 4.205073 5.162258 35 H 4.573163 3.832832 4.106380 5.595527 4.991238 36 H 3.389153 2.998895 5.355538 4.175118 3.850422 37 H 4.567140 4.625699 4.322658 5.534445 5.580561 38 H 3.998040 2.878847 4.908516 5.047144 4.192686 39 H 3.350037 1.083006 6.583928 3.865787 2.146103 40 H 2.151686 3.865191 8.644950 1.082420 3.409506 41 H 3.838781 2.163384 8.899947 3.399324 1.083099 42 H 3.403251 4.637660 7.079711 4.052015 5.151420 43 H 7.569211 8.314967 2.211930 8.913801 9.571534 44 H 5.560403 4.719855 8.034848 6.055911 5.273253 45 H 9.259942 9.533225 2.740589 10.625843 10.873238 46 H 7.289240 6.552389 2.671271 8.554097 7.922551 47 H 11.249148 11.154627 4.655520 12.615049 12.532644 48 H 9.710407 8.759428 4.630188 10.945419 10.094119 21 22 23 24 25 21 C 0.000000 22 C 6.879712 0.000000 23 C 4.794295 8.841025 0.000000 24 C 7.831663 2.538568 9.780703 0.000000 25 C 2.090241 7.712187 5.337710 8.008301 0.000000 26 C 8.956311 3.033328 11.088179 1.400292 9.210062 27 C 7.899073 3.763340 9.717087 1.400087 7.713747 28 C 9.984842 4.413438 12.185818 2.421515 10.026703 29 C 9.045036 4.946594 10.946915 2.421522 8.666596 30 C 10.025985 5.209403 12.123479 2.794359 9.781387 31 C 11.256969 6.620917 13.394934 4.229802 10.860542 32 H 4.832054 4.222208 4.842530 5.693605 5.970142 33 H 3.240692 3.837330 6.111864 4.603658 3.883707 34 H 2.645460 4.506823 5.150961 5.941763 4.135716 35 H 6.340967 4.877890 5.741595 4.913151 6.511719 36 H 6.021116 5.792349 4.342329 6.410446 6.494743 37 H 6.910504 4.659005 5.957927 5.393344 7.551701 38 H 3.707487 5.653500 5.091707 5.581002 3.188973 39 H 4.605878 7.257935 3.369882 7.385683 4.197528 40 H 4.711267 8.512570 2.161110 9.970303 6.014900 41 H 5.593985 9.417497 2.143793 9.809662 5.321487 42 H 1.080347 6.925051 4.875405 8.200726 3.149627 43 H 7.618088 1.079845 9.810919 2.943215 8.516127 44 H 3.134324 8.550990 5.900635 8.600383 1.080344 45 H 9.173167 2.746517 11.342639 2.161853 9.651698 46 H 7.210071 4.023732 8.801614 2.145956 6.906225 47 H 10.885100 5.077512 13.182005 3.404453 10.989019 48 H 9.312385 5.884863 11.087680 3.404658 8.695703 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805045 6.145932 8.074118 7.524360 8.389760 33 H 5.744732 4.810684 6.817048 6.047984 6.947997 34 H 7.008016 6.345491 8.214001 7.654686 8.499803 35 H 6.208014 4.753263 7.158078 5.933566 7.041449 36 H 7.668590 6.415688 8.736034 7.653722 8.731088 37 H 6.494408 5.650605 7.607822 6.897233 7.785096 38 H 6.940096 5.166862 7.779502 6.241414 7.477365 39 H 8.778633 6.965442 9.658694 8.037788 9.330839 40 H 11.148100 10.201858 12.377754 11.529006 12.553614 41 H 11.191365 9.445592 12.119497 10.520494 11.815863 42 H 9.257173 8.434480 10.368218 9.638368 10.542297 43 H 2.931361 4.299555 4.260162 5.300617 5.284875 44 H 9.805619 8.155490 10.514853 8.989010 10.142716 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261746 3.316128 0.000000 34 H 9.863759 2.595879 1.778730 0.000000 35 H 8.290719 3.058536 4.274436 4.726636 0.000000 36 H 10.018355 2.494293 4.741461 4.533671 1.776111 37 H 9.103982 2.475913 4.896140 4.856739 1.774528 38 H 8.643493 4.034868 2.566638 3.477957 3.475485 39 H 10.481078 4.297676 4.508465 4.620047 3.511441 40 H 13.912673 4.513624 6.141318 4.679875 6.473342 41 H 12.961115 5.788873 6.573288 6.162823 5.545004 42 H 11.821719 4.754478 3.634855 2.541870 6.739257 43 H 6.625174 5.158059 4.668454 5.281203 5.936027 44 H 11.126467 6.907393 4.773589 5.187332 7.119404 45 H 4.584070 6.830941 6.002433 7.062396 6.641853 46 H 4.598855 5.583470 4.264765 5.810346 3.948688 47 H 2.674809 8.949362 7.732861 9.072808 8.159133 48 H 2.675666 8.055524 6.498033 8.157918 6.177754 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975360 4.812361 0.000000 39 H 3.135342 4.678211 2.401711 0.000000 40 H 4.986892 6.192085 6.023741 4.948128 0.000000 41 H 4.510845 6.278296 4.741082 2.495395 4.297308 42 H 6.247503 7.042248 4.523988 5.261238 4.306555 43 H 6.831424 5.626108 6.641835 8.315991 9.351574 44 H 7.182068 8.308156 3.713301 4.573614 6.813147 45 H 7.950692 6.658859 7.493789 9.290999 11.199991 46 H 5.620711 5.092361 4.207797 5.937781 9.433585 47 H 9.705381 8.495291 8.826164 10.719890 13.288428 48 H 7.922201 7.343361 6.295834 8.002699 11.857129 41 42 43 44 45 41 H 0.000000 42 H 6.049665 0.000000 43 H 10.460687 7.595427 0.000000 44 H 5.553273 4.165320 9.357873 0.000000 45 H 11.635338 9.351930 2.297311 10.328855 0.000000 46 H 8.421696 7.814549 4.764756 7.318304 4.294074 47 H 13.172897 11.221967 4.718015 11.487185 2.455936 48 H 10.455801 9.999489 6.316581 8.894863 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833368 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6005081551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5583693170 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1295 818. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.24D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000415 -0.000002828 -0.000001844 2 9 0.000000281 -0.000001903 -0.000000445 3 9 -0.000000226 0.000001583 0.000000173 4 8 -0.000000194 0.000001339 0.000000433 5 7 0.000000149 -0.000000873 0.000002671 6 7 0.000000020 -0.000000216 -0.000001289 7 7 0.000000025 0.000000529 0.000003407 8 7 0.000000073 -0.000000753 0.000004360 9 7 -0.000000231 0.000001727 -0.000000194 10 6 -0.000000057 0.000000219 0.000000137 11 6 0.000000040 -0.000000407 -0.000001414 12 6 0.000000148 -0.000001059 0.000001119 13 6 -0.000000036 0.000000518 0.000000108 14 6 -0.000000162 0.000000971 -0.000002528 15 6 0.000000105 -0.000001040 -0.000001587 16 6 0.000000083 -0.000000489 -0.000000067 17 6 -0.000000304 0.000001887 0.000000295 18 6 0.000000183 -0.000001293 -0.000001352 19 6 0.000000004 -0.000000197 -0.000000157 20 6 -0.000000314 0.000002290 0.000000402 21 6 0.000000213 -0.000001416 0.000003293 22 6 0.000000374 -0.000002606 -0.000001674 23 6 -0.000000164 0.000001185 0.000000158 24 6 0.000000074 -0.000000621 -0.000001149 25 6 -0.000000022 0.000000542 0.000004511 26 6 0.000000207 -0.000001391 -0.000001478 27 6 -0.000000112 0.000000776 -0.000000536 28 6 0.000000119 -0.000000793 -0.000001294 29 6 -0.000000136 0.000001388 -0.000000258 30 6 -0.000000064 0.000000589 -0.000000659 31 6 -0.000000265 0.000001136 -0.000000316 32 1 0.000000122 -0.000001173 -0.000001802 33 1 0.000000247 -0.000001240 0.000001319 34 1 0.000000296 -0.000002097 0.000000822 35 1 -0.000000271 0.000001780 -0.000002231 36 1 -0.000000224 0.000001420 -0.000002536 37 1 -0.000000118 0.000000590 -0.000003632 38 1 -0.000000220 0.000001466 0.000001536 39 1 -0.000000361 0.000002758 0.000000566 40 1 0.000000148 -0.000001023 -0.000000319 41 1 -0.000000487 0.000003396 0.000000608 42 1 0.000000352 -0.000002408 0.000002949 43 1 0.000000490 -0.000003528 -0.000001818 44 1 -0.000000119 0.000001293 0.000005295 45 1 0.000000326 -0.000002466 -0.000001973 46 1 -0.000000222 0.000001387 -0.000000276 47 1 0.000000175 -0.000001410 -0.000001521 48 1 -0.000000359 0.000002461 0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005295 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000058 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= 3.23D-11 DEPred=-6.14D-12 R=-5.26D+00 Trust test=-5.26D+00 RLast= 2.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-6.24952301D-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= 3.02648236D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 -0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -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 0.000086 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.775560D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758886 -1.708906 2.595363 2 9 0 -3.549897 -0.981853 1.771369 3 9 0 -6.992981 -0.952877 -1.393260 4 8 0 -0.814893 0.231183 -1.270372 5 7 0 -2.111712 2.017692 0.699425 6 7 0 1.553702 -1.055952 0.250854 7 7 0 -1.843974 2.724640 -0.423031 8 7 0 -3.651447 3.571100 0.626970 9 7 0 8.626114 1.001763 -1.667478 10 6 0 -1.512629 -0.224622 -0.138028 11 6 0 -0.879759 -1.584685 0.284827 12 6 0 -1.359968 0.815565 0.999485 13 6 0 -2.998399 -0.432619 -0.467547 14 6 0 -0.817430 -2.562703 -0.892870 15 6 0 0.487346 -1.413752 0.896258 16 6 0 -3.943222 -0.796304 0.490269 17 6 0 -3.470654 -0.255253 -1.767945 18 6 0 2.655981 -0.987375 1.076716 19 6 0 -5.286859 -0.977065 0.213091 20 6 0 -4.810291 -0.426553 -2.099263 21 6 0 -3.195475 2.528523 1.301651 22 6 0 2.413458 -1.305294 2.384415 23 6 0 -5.696584 -0.784492 -1.096935 24 6 0 3.950451 -0.574594 0.500786 25 6 0 -2.794196 3.643727 -0.420094 26 6 0 5.148900 -0.723967 1.209465 27 6 0 3.985157 -0.018177 -0.783518 28 6 0 6.353254 -0.318252 0.657509 29 6 0 5.184372 0.389014 -1.346554 30 6 0 6.374162 0.241676 -0.625168 31 6 0 7.619607 0.661846 -1.202075 32 1 0 -1.533298 -2.001980 1.055957 33 1 0 -0.304781 1.077909 1.097325 34 1 0 -1.724100 0.427692 1.949752 35 1 0 -0.155902 -2.177043 -1.669255 36 1 0 -1.812409 -2.713217 -1.318435 37 1 0 -0.436381 -3.529186 -0.554809 38 1 0 -1.006728 1.179318 -1.369375 39 1 0 -2.756417 0.018034 -2.534809 40 1 0 -5.984389 -1.255927 0.992397 41 1 0 -5.164706 -0.286468 -3.113102 42 1 0 -3.603693 2.118386 2.213953 43 1 0 3.097935 -1.312060 3.219586 44 1 0 -2.863427 4.390509 -1.197697 45 1 0 5.150329 -1.171944 2.196981 46 1 0 3.058042 0.092316 -1.333324 47 1 0 7.277067 -0.438555 1.211717 48 1 0 5.203438 0.821598 -2.340405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446704 0.000000 3 F 8.750551 4.676596 0.000000 4 O 4.602677 4.266601 6.291730 0.000000 5 N 5.071730 3.494955 6.085261 2.958623 0.000000 6 N 2.560235 5.325803 8.703994 3.095333 4.804556 7 N 5.961704 4.632889 6.401387 2.827423 1.353280 8 N 7.155702 4.695673 5.976081 4.775038 2.188404 9 N 9.349482 12.806859 15.743314 9.480723 11.042429 10 C 3.851533 2.893036 5.669234 1.405986 2.467427 11 C 2.835342 3.114939 6.370764 2.391700 3.829714 12 C 3.661874 2.936376 6.370514 2.406420 1.449229 13 C 5.012735 2.370349 4.133316 2.419268 2.855181 14 C 3.921927 4.130814 6.401512 2.819275 5.019022 15 C 1.745798 4.153514 7.836427 3.015944 4.309135 16 C 5.232024 1.352905 3.587928 3.733902 3.364037 17 C 6.248246 3.613997 3.610243 2.745408 3.619519 18 C 2.534929 6.244637 9.960143 4.363563 5.648334 19 C 6.539254 2.333515 2.343459 4.864051 4.391657 20 C 7.395922 4.108375 2.353634 4.133144 4.592310 21 C 5.938558 3.559353 5.814098 4.190494 1.340958 22 C 1.716104 6.003502 10.142787 5.112776 5.861620 23 C 7.494044 3.588090 1.340451 4.989246 4.891876 24 C 3.982462 7.618101 11.112571 5.147309 6.596152 25 C 7.097045 5.173934 6.301240 4.035600 2.088803 26 C 4.707764 8.720740 12.419817 6.529069 7.777745 27 C 4.968323 8.014559 11.034716 4.831116 6.596642 28 C 6.081624 9.987664 13.517780 7.443180 8.781459 29 C 6.286884 9.374869 12.251154 6.001825 7.750578 30 C 6.760763 10.282380 13.442374 7.217957 8.770338 31 C 8.192100 11.674799 14.702776 8.445765 10.007626 32 H 2.776647 2.370474 6.075148 3.303774 4.076695 33 H 3.337940 3.902272 7.420183 2.565764 2.075214 34 H 3.338725 2.313476 6.390838 3.351786 2.059529 35 H 4.386679 4.978511 6.951288 2.528424 5.199195 36 H 4.789365 3.945044 5.471994 3.109154 5.151974 37 H 3.829578 4.646933 7.094320 3.846514 5.928548 38 H 5.213289 4.582864 6.354688 0.972400 2.490742 39 H 6.454327 4.491387 4.493804 2.326746 3.856753 40 H 6.945966 2.570733 2.607769 5.835693 5.079375 41 H 8.348583 5.191265 2.597027 4.752314 5.400490 42 H 5.815989 3.132134 5.825111 4.845561 2.128366 43 H 2.453221 6.811757 11.101079 6.152361 6.676741 44 H 8.044334 6.176477 6.755977 4.636999 3.129602 45 H 4.442050 8.712703 12.664825 7.040964 8.071783 46 H 4.895417 7.379554 10.105399 3.875935 5.879242 47 H 6.783433 10.855023 14.514982 8.490532 9.718269 48 H 7.107693 9.837683 12.361169 6.141163 8.011406 6 7 8 9 10 6 N 0.000000 7 N 5.127494 0.000000 8 N 6.974572 2.255207 0.000000 9 N 7.611386 10.683618 12.751646 0.000000 10 C 3.200738 2.981470 4.423491 10.326536 0.000000 11 C 2.490471 4.472254 5.863568 10.043049 1.558557 12 C 3.542949 2.429482 3.603140 10.337755 1.548944 13 C 4.650404 3.361988 4.201691 11.773979 1.536020 14 C 3.033260 5.406528 6.925685 10.123535 2.553372 15 C 1.296797 4.929692 6.484664 8.868314 2.546306 16 C 5.508257 4.199762 4.379273 12.879328 2.574754 17 C 5.473648 3.651663 4.517664 12.162318 2.547829 18 C 1.379048 6.023114 7.795231 6.865112 4.408482 19 C 6.841119 5.095167 4.850945 14.178261 3.864487 20 C 6.813192 4.640992 4.975590 13.519005 3.842108 21 C 6.042128 2.199896 1.322903 12.284001 3.533335 22 C 2.313750 6.499835 7.978152 7.767718 4.790066 23 C 7.379489 5.254594 5.111322 14.444926 4.328791 24 C 2.457352 6.731549 8.659767 5.389628 5.511426 25 C 6.437497 1.321988 1.355174 11.788105 4.084862 26 C 3.735586 7.966067 9.809843 4.831766 6.814768 27 C 2.838816 6.452268 8.555122 4.833233 5.539398 28 C 4.872912 8.810295 10.734153 3.509116 7.906564 29 C 4.221541 7.463625 9.596467 3.510561 6.832782 30 C 5.068342 8.587417 10.637939 2.595271 7.915567 31 C 6.469702 9.717067 11.783286 1.159827 9.236653 32 H 3.327570 4.962345 5.977442 10.938611 2.141268 33 H 2.953614 2.718882 4.199691 9.349375 2.163696 34 H 3.978874 3.304609 3.917325 10.979109 2.197512 35 H 2.804711 5.331900 7.108630 9.339626 2.827951 36 H 4.066927 5.511173 6.830761 11.085380 2.770619 37 H 3.275119 6.411632 7.883357 10.192955 3.500308 38 H 3.765286 1.996139 4.086632 9.639088 1.934735 39 H 5.243137 3.552165 4.839649 11.457835 2.711171 40 H 7.577116 5.915352 5.373672 15.021282 4.726319 41 H 7.552834 5.227859 5.582018 13.926093 4.710897 42 H 6.366231 3.227668 2.152016 12.879461 3.923525 43 H 3.356132 7.347521 8.724739 7.732912 5.806324 44 H 7.160535 2.101074 2.149841 11.988071 4.924123 45 H 4.091038 8.424257 10.120902 5.633838 7.123531 46 H 2.468032 5.638043 7.807813 5.651741 4.734999 47 H 5.836210 9.791404 11.655543 3.490588 8.895299 48 H 4.853905 7.547444 9.735198 3.492849 7.144971 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909993 3.078113 0.000000 15 C 1.507329 2.897080 3.869496 2.494696 0.000000 16 C 3.169945 3.087170 1.393689 3.847572 4.491770 17 C 3.562864 3.641472 1.394819 3.623490 4.909772 18 C 3.672238 4.402772 5.887658 4.292495 2.217508 19 C 4.449367 4.387757 2.448824 4.869619 5.830853 20 C 4.740699 4.801023 2.438337 4.686305 6.165440 21 C 4.828555 2.528758 3.455034 6.032545 5.410087 22 C 3.915560 4.544757 6.179275 4.770777 2.436449 23 C 5.074581 5.075569 2.792874 5.197097 6.527616 24 C 4.939419 5.511968 7.017431 5.350472 3.585203 25 C 5.612332 3.474294 4.081733 6.530765 6.170850 26 C 6.159588 6.691757 8.323204 6.587705 4.722710 27 C 5.221371 5.696014 7.002974 5.436121 4.123586 28 C 7.352498 7.803606 9.419779 7.672023 5.972102 29 C 6.582597 6.965215 8.270760 6.703738 5.508378 30 C 7.535453 7.923736 9.398106 7.723678 6.301569 31 C 8.916110 9.246797 10.699506 9.037529 7.718825 32 H 1.093567 2.823436 2.632580 2.150535 2.110572 33 H 2.842562 1.091703 3.462093 4.180639 2.622263 34 H 2.744913 1.089057 2.864839 4.224336 3.064516 35 H 2.166401 4.186603 3.544983 1.090471 2.752860 36 H 2.171145 4.246145 2.707713 1.092585 3.447078 37 H 2.163945 4.705921 4.019985 1.092507 2.726523 38 H 3.223696 2.422518 2.716319 3.776985 3.753580 39 H 3.747119 3.882957 2.129605 3.621580 4.933987 40 H 5.163912 5.067189 3.424239 5.653261 6.474373 41 H 5.620681 5.709981 3.422457 5.386045 7.020785 42 H 4.985386 2.864713 3.750260 6.271221 5.563175 43 H 4.950675 5.415582 7.178694 5.814334 3.496194 44 H 6.468056 4.457379 4.879948 7.254390 7.021521 45 H 6.339452 6.911450 8.605118 6.862618 4.847036 46 H 4.575699 5.048157 6.140488 4.718306 3.721257 47 H 8.288942 8.730191 10.411780 8.629147 6.866647 48 H 7.048925 7.364319 8.505927 7.056891 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627964 6.794392 0.000000 19 C 1.383786 2.782825 7.989660 0.000000 20 C 2.755757 1.390590 8.133055 2.424285 0.000000 21 C 3.503132 4.153017 6.830203 4.224689 4.786054 22 C 6.652386 7.277875 1.367467 8.007326 8.547403 23 C 2.365087 2.384347 8.633149 1.386047 1.385025 24 C 7.896793 7.766719 1.475716 9.250548 9.139627 25 C 4.675777 4.180472 7.306982 5.288290 4.842668 26 C 9.120809 9.131341 2.510309 10.486271 10.498649 27 C 8.067664 7.524255 2.483249 9.374591 8.902688 28 C 10.308924 10.119089 3.780646 11.667209 11.499402 29 C 9.385727 8.689196 3.762904 10.674518 10.056093 30 C 10.429285 9.923370 4.269876 11.754463 11.300950 31 C 11.776639 11.142494 5.705296 13.086848 12.509673 32 H 2.753433 3.844324 4.310442 3.981218 4.814152 33 H 4.137564 4.473236 3.609978 5.461308 5.725486 34 H 2.924510 4.163909 4.685053 4.205066 5.162250 35 H 4.573158 3.832831 4.106380 5.595524 4.991238 36 H 3.389148 2.998903 5.355538 4.175116 3.850431 37 H 4.567140 4.625705 4.322658 5.534449 5.580569 38 H 3.998044 2.878851 4.908499 5.047148 4.192690 39 H 3.350037 1.083006 6.583921 3.865787 2.146103 40 H 2.151686 3.865191 8.644954 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403202 4.637605 7.079730 4.051952 5.151352 43 H 7.569218 8.314967 2.211930 8.913809 9.571536 44 H 5.560414 4.719853 8.034828 6.055922 5.273252 45 H 9.259947 9.533221 2.740589 10.625849 10.873236 46 H 7.289227 6.552372 2.671270 8.554083 7.922534 47 H 11.249149 11.154618 4.655520 12.615050 12.532636 48 H 9.710392 8.759407 4.630188 10.945404 10.094098 21 22 23 24 25 21 C 0.000000 22 C 6.879728 0.000000 23 C 4.794249 8.841030 0.000000 24 C 7.831666 2.538568 9.780698 0.000000 25 C 2.090242 7.712181 5.337705 8.008278 0.000000 26 C 8.956327 3.033330 11.088177 1.400292 9.210048 27 C 7.899056 3.763338 9.717076 1.400087 7.713704 28 C 9.984852 4.413439 12.185813 2.421514 10.026681 29 C 9.045017 4.946592 10.946900 2.421522 8.666547 30 C 10.025979 5.209403 12.123468 2.794359 9.781349 31 C 11.256959 6.620917 13.394920 4.229802 10.860497 32 H 4.832045 4.222210 4.842538 5.693606 5.970142 33 H 3.240701 3.837328 6.111861 4.603654 3.883705 34 H 2.645462 4.506835 5.150953 5.941769 4.135717 35 H 6.340949 4.877889 5.741594 4.913152 6.511709 36 H 6.021092 5.792348 4.342333 6.410447 6.494741 37 H 6.910490 4.659004 5.957934 5.393346 7.551696 38 H 3.707472 5.653487 5.091711 5.580980 3.188964 39 H 4.605838 7.257932 3.369883 7.385671 4.197511 40 H 4.711236 8.512579 2.161110 9.970304 6.014905 41 H 5.593933 9.417498 2.143793 9.809653 5.321470 42 H 1.080347 6.925081 4.875334 8.200743 3.149627 43 H 7.618108 1.079845 9.810925 2.943215 8.516120 44 H 3.134324 8.550977 5.900641 8.600351 1.080344 45 H 9.173196 2.746520 11.342641 2.161853 9.651696 46 H 7.210040 4.023728 8.801599 2.145956 6.906171 47 H 10.885118 5.077514 13.182002 3.404453 10.989002 48 H 9.312353 5.884861 11.087661 3.404658 8.695640 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805046 6.145932 8.074119 7.524360 8.389761 33 H 5.744734 4.810669 6.817047 6.047969 6.947989 34 H 7.008029 6.345485 8.214011 7.654680 8.499804 35 H 6.208010 4.753272 7.158075 5.933575 7.041452 36 H 7.668586 6.415695 8.736032 7.653729 8.731091 37 H 6.494404 5.650618 7.607821 6.897247 7.785103 38 H 6.940077 5.166830 7.779480 6.241380 7.477336 39 H 8.778621 6.965425 9.658679 8.037767 9.330820 40 H 11.148105 10.201850 12.377755 11.528996 12.553610 41 H 11.191357 9.445577 12.119485 10.520474 11.815846 42 H 9.257205 8.434475 10.368245 9.638362 10.542307 43 H 2.931365 4.299551 4.260164 5.300614 5.284874 44 H 9.805594 8.155437 10.514819 8.988948 10.142665 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261736 3.316124 0.000000 34 H 9.863757 2.595878 1.778730 0.000000 35 H 8.290723 3.058536 4.274440 4.726637 0.000000 36 H 10.018359 2.494292 4.741463 4.533669 1.776111 37 H 9.103990 2.475914 4.896140 4.856741 1.774528 38 H 8.643461 4.034869 2.566636 3.477955 3.475484 39 H 10.481057 4.297683 4.508464 4.620042 3.511442 40 H 13.912666 4.513630 6.141315 4.679868 6.473338 41 H 12.961095 5.788882 6.573286 6.162815 5.545005 42 H 11.821727 4.754463 3.634869 2.541873 6.739234 43 H 6.625172 5.158061 4.668450 5.281216 5.936027 44 H 11.126408 6.907396 4.773585 5.187333 7.119395 45 H 4.584070 6.830941 6.002442 7.062417 6.641843 46 H 4.598855 5.583470 4.264742 5.810331 3.948705 47 H 2.674809 8.949363 7.732863 9.072822 8.159128 48 H 2.675666 8.055525 6.498012 8.157904 6.177768 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975367 4.812361 0.000000 39 H 3.135355 4.678219 2.401713 0.000000 40 H 4.986889 6.192088 6.023745 4.948128 0.000000 41 H 4.510857 6.278307 4.741086 2.495396 4.297308 42 H 6.247468 7.042228 4.523972 5.261188 4.306496 43 H 6.831424 5.626108 6.641821 8.315988 9.351585 44 H 7.182070 8.308154 3.713294 4.573604 6.813161 45 H 7.950684 6.658848 7.493776 9.290991 11.200001 46 H 5.620723 5.092381 4.207758 5.937762 9.433573 47 H 9.705377 8.495286 8.826144 10.719876 13.288432 48 H 7.922213 7.343380 6.295794 8.002675 11.857115 41 42 43 44 45 41 H 0.000000 42 H 6.049595 0.000000 43 H 10.460689 7.595464 0.000000 44 H 5.553267 4.165320 9.357859 0.000000 45 H 11.635333 9.351976 2.297319 10.328843 0.000000 46 H 8.421678 7.814528 4.764752 7.318241 4.294074 47 H 13.172885 11.222004 4.718019 11.487156 2.455936 48 H 10.455778 9.999470 6.316577 8.894786 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833370 0.0627954 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6017592687 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5596203535 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3472 810. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000330 -0.000002882 -0.000001857 2 9 0.000000281 -0.000001907 -0.000000357 3 9 -0.000000180 0.000001503 0.000000168 4 8 -0.000000207 0.000001378 0.000000473 5 7 0.000000015 -0.000000502 0.000002535 6 7 0.000000043 -0.000000421 -0.000001258 7 7 -0.000000136 0.000000371 0.000003104 8 7 0.000000122 -0.000000539 0.000004912 9 7 -0.000000257 0.000001621 -0.000000122 10 6 0.000000094 0.000000079 0.000000042 11 6 0.000000077 -0.000000374 -0.000001525 12 6 0.000000194 -0.000001209 0.000001306 13 6 0.000000009 0.000000526 0.000000089 14 6 -0.000000184 0.000000927 -0.000002553 15 6 0.000000175 -0.000000833 -0.000001424 16 6 -0.000000022 -0.000000585 -0.000000130 17 6 -0.000000342 0.000001938 0.000000305 18 6 0.000000142 -0.000001141 -0.000001532 19 6 0.000000009 -0.000000213 -0.000000131 20 6 -0.000000332 0.000002288 0.000000416 21 6 0.000000220 -0.000001396 0.000003468 22 6 0.000000361 -0.000002587 -0.000001669 23 6 -0.000000169 0.000001290 0.000000093 24 6 0.000000134 -0.000000580 -0.000001068 25 6 0.000000173 0.000000240 0.000004291 26 6 0.000000083 -0.000001366 -0.000001470 27 6 -0.000000119 0.000000733 -0.000000522 28 6 0.000000072 -0.000000875 -0.000000999 29 6 -0.000000369 0.000001378 -0.000000423 30 6 -0.000000200 0.000000568 -0.000000645 31 6 0.000000051 0.000001322 -0.000000530 32 1 0.000000149 -0.000001116 -0.000001851 33 1 0.000000126 -0.000001153 0.000001283 34 1 0.000000332 -0.000002121 0.000000890 35 1 -0.000000292 0.000001774 -0.000002216 36 1 -0.000000240 0.000001413 -0.000002560 37 1 -0.000000130 0.000000577 -0.000003641 38 1 -0.000000173 0.000001442 0.000001546 39 1 -0.000000413 0.000002711 0.000000541 40 1 0.000000152 -0.000001047 -0.000000320 41 1 -0.000000467 0.000003367 0.000000604 42 1 0.000000453 -0.000002299 0.000002877 43 1 0.000000523 -0.000003564 -0.000001771 44 1 -0.000000178 0.000001310 0.000005257 45 1 0.000000349 -0.000002412 -0.000001990 46 1 -0.000000168 0.000001357 -0.000000297 47 1 0.000000240 -0.000001388 -0.000001482 48 1 -0.000000331 0.000002397 0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005257 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000505 RMS 0.000000105 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= -3.68D-11 DEPred=-1.78D-11 R= 2.07D+00 Trust test= 2.07D+00 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.95418956D-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= 3.02648248D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 -0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 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1.87569 A3 2.09721 0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 -0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 -0.00000 0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 -0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 -0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 -0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 -0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92178 A15 1.94445 0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 -0.00000 0.00000 0.00000 0.00000 1.95993 A17 1.85630 -0.00000 0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 -0.00000 0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 0.00000 -0.00000 -0.00000 1.87471 A21 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 -0.00000 0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 0.00000 0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 -0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A31 1.92868 0.00000 0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 0.00000 0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18366 0.00000 0.00000 0.00000 0.00000 2.18366 A39 2.08228 0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13251 0.00000 0.00000 0.00000 0.00000 2.13251 A43 2.05890 0.00000 0.00000 0.00000 0.00000 2.05890 A44 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A45 2.00355 0.00000 0.00000 -0.00000 -0.00000 2.00355 A46 2.07296 0.00000 0.00000 0.00000 0.00000 2.07296 A47 2.20659 -0.00000 0.00000 -0.00000 -0.00000 2.20659 A48 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 A49 2.11199 -0.00000 0.00000 -0.00000 -0.00000 2.11199 A50 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A51 2.06676 0.00000 0.00000 -0.00000 -0.00000 2.06675 A52 2.12037 -0.00000 0.00000 -0.00000 -0.00000 2.12037 A53 2.09606 0.00000 0.00000 0.00000 0.00000 2.09606 A54 1.92810 0.00000 0.00000 -0.00000 -0.00000 1.92810 A55 2.14125 -0.00000 0.00000 -0.00000 -0.00000 2.14125 A56 2.21382 0.00000 0.00000 0.00000 0.00000 2.21382 A57 1.92114 0.00000 0.00000 0.00000 0.00000 1.92114 A58 2.11133 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09460 A78 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A79 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A80 2.09408 0.00000 0.00000 0.00000 0.00000 2.09408 A81 2.09658 -0.00000 0.00000 -0.00000 -0.00000 2.09658 A82 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A83 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 A85 3.14089 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D2 3.14068 0.00000 0.00000 -0.00000 -0.00000 3.14068 D3 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D4 3.12241 -0.00000 0.00000 0.00000 0.00000 3.12242 D5 -2.83878 0.00000 0.00000 -0.00002 -0.00002 -2.83880 D6 -0.75326 -0.00000 0.00000 -0.00002 -0.00002 -0.75328 D7 1.36095 0.00000 0.00000 -0.00002 -0.00002 1.36094 D8 3.03682 0.00000 0.00000 0.00002 0.00002 3.03684 D9 0.01047 0.00000 0.00000 -0.00000 -0.00000 0.01047 D10 -1.02959 0.00000 0.00000 0.00003 0.00003 -1.02956 D11 1.05562 0.00000 0.00000 0.00003 0.00003 1.05565 D12 3.11982 0.00000 0.00000 0.00003 0.00003 3.11985 D13 1.97009 0.00000 0.00000 0.00006 0.00006 1.97015 D14 -2.22788 0.00000 0.00000 0.00006 0.00006 -2.22782 D15 -0.16368 0.00000 0.00000 0.00006 0.00006 -0.16362 D16 -0.01670 -0.00000 0.00000 0.00000 0.00000 -0.01669 D17 3.13073 0.00000 0.00000 0.00000 0.00000 3.13073 D18 -3.02822 -0.00000 0.00000 -0.00002 -0.00002 -3.02824 D19 0.11921 0.00000 0.00000 -0.00002 -0.00002 0.11918 D20 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D21 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D22 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D23 -3.12652 0.00000 0.00000 -0.00000 -0.00000 -3.12652 D24 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00117 D25 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D26 0.01477 0.00000 0.00000 -0.00000 -0.00000 0.01477 D27 -3.13295 -0.00000 0.00000 0.00000 0.00000 -3.13295 D28 -0.00840 -0.00000 0.00000 -0.00000 -0.00000 -0.00841 D29 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13876 D30 -0.91472 -0.00000 0.00000 0.00001 0.00001 -0.91471 D31 1.25522 0.00000 0.00000 0.00001 0.00001 1.25523 D32 -2.98205 -0.00000 0.00000 0.00001 0.00001 -2.98204 D33 -2.98531 0.00000 0.00000 0.00001 0.00001 -2.98530 D34 -0.81537 0.00000 0.00000 0.00001 0.00001 -0.81536 D35 1.23054 0.00000 0.00000 0.00001 0.00001 1.23055 D36 1.18117 -0.00000 0.00000 0.00001 0.00001 1.18118 D37 -2.93207 0.00000 0.00000 0.00001 0.00001 -2.93206 D38 -0.88616 -0.00000 0.00000 0.00001 0.00001 -0.88615 D39 1.23296 0.00000 0.00000 0.00001 0.00001 1.23297 D40 -0.85107 0.00000 0.00000 0.00001 0.00001 -0.85106 D41 -2.95795 0.00000 0.00000 0.00001 0.00001 -2.95794 D42 -2.99575 0.00000 0.00000 0.00001 0.00001 -2.99575 D43 1.20340 0.00000 0.00000 0.00001 0.00001 1.20341 D44 -0.90348 0.00000 0.00000 0.00001 0.00001 -0.90347 D45 -0.88602 -0.00000 0.00000 0.00001 0.00001 -0.88602 D46 -2.97005 0.00000 0.00000 0.00001 0.00001 -2.97005 D47 1.20625 0.00000 0.00000 0.00001 0.00001 1.20626 D48 -3.06601 -0.00000 0.00000 0.00000 0.00000 -3.06601 D49 0.07039 0.00000 0.00000 0.00001 0.00001 0.07040 D50 1.15480 -0.00000 0.00000 0.00000 0.00000 1.15480 D51 -1.99198 -0.00000 0.00000 0.00001 0.00001 -1.99197 D52 -0.96379 -0.00000 0.00000 0.00000 0.00000 -0.96379 D53 2.17261 0.00000 0.00000 0.00001 0.00001 2.17262 D54 1.11837 -0.00000 0.00000 0.00001 0.00001 1.11837 D55 -0.98362 0.00000 0.00000 0.00001 0.00001 -0.98361 D56 -3.07213 -0.00000 0.00000 0.00001 0.00001 -3.07212 D57 -1.07085 0.00000 0.00000 0.00000 0.00000 -1.07085 D58 3.11035 0.00000 0.00000 0.00000 0.00000 3.11036 D59 1.02184 0.00000 0.00000 0.00000 0.00000 1.02185 D60 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12354 D61 1.05766 -0.00000 0.00000 0.00000 0.00000 1.05766 D62 -1.03085 -0.00000 0.00000 0.00000 0.00000 -1.03085 D63 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93034 D64 -1.21996 -0.00000 0.00000 -0.00001 -0.00001 -1.21997 D65 -2.17243 -0.00000 0.00000 -0.00000 -0.00000 -2.17243 D66 0.96045 -0.00000 0.00000 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0.02489 D103 0.00963 0.00000 0.00000 -0.00000 -0.00000 0.00963 D104 -3.11839 -0.00000 0.00000 -0.00000 -0.00000 -3.11839 D105 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D106 -0.00718 -0.00000 0.00000 0.00000 0.00000 -0.00718 D107 -0.00762 0.00000 0.00000 0.00000 0.00000 -0.00762 D108 3.13607 -0.00000 0.00000 -0.00000 -0.00000 3.13607 D109 -0.00514 -0.00000 0.00000 -0.00000 -0.00000 -0.00514 D110 -3.13997 -0.00000 0.00000 0.00000 0.00000 -3.13997 D111 3.12309 -0.00000 0.00000 0.00000 0.00000 3.12309 D112 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D113 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D114 -3.13859 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D116 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00087 D117 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-5.804766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758877 -1.708902 2.595347 2 9 0 -3.549890 -0.981844 1.771366 3 9 0 -6.992984 -0.952915 -1.393253 4 8 0 -0.814906 0.231199 -1.270389 5 7 0 -2.111723 2.017697 0.699427 6 7 0 1.553704 -1.055940 0.250844 7 7 0 -1.844032 2.724632 -0.423047 8 7 0 -3.651437 3.571130 0.627042 9 7 0 8.626141 1.001721 -1.667459 10 6 0 -1.512634 -0.224612 -0.138043 11 6 0 -0.879758 -1.584674 0.284805 12 6 0 -1.359967 0.815572 0.999472 13 6 0 -2.998404 -0.432616 -0.467554 14 6 0 -0.817423 -2.562685 -0.892897 15 6 0 0.487345 -1.413740 0.896242 16 6 0 -3.943221 -0.796303 0.490267 17 6 0 -3.470665 -0.255262 -1.767952 18 6 0 2.655980 -0.987367 1.076712 19 6 0 -5.286857 -0.977077 0.213093 20 6 0 -4.810301 -0.426575 -2.099265 21 6 0 -3.195446 2.528551 1.301707 22 6 0 2.413451 -1.305291 2.384408 23 6 0 -5.696588 -0.784515 -1.096933 24 6 0 3.950455 -0.574592 0.500788 25 6 0 -2.794240 3.643734 -0.420068 26 6 0 5.148895 -0.723935 1.209488 27 6 0 3.985175 -0.018213 -0.783533 28 6 0 6.353254 -0.318230 0.657536 29 6 0 5.184396 0.388968 -1.346565 30 6 0 6.374176 0.241658 -0.625158 31 6 0 7.619628 0.661816 -1.202060 32 1 0 -1.533296 -2.001976 1.055930 33 1 0 -0.304782 1.077923 1.097299 34 1 0 -1.724085 0.427694 1.949743 35 1 0 -0.155892 -2.177020 -1.669277 36 1 0 -1.812399 -2.713197 -1.318468 37 1 0 -0.436374 -3.529169 -0.554841 38 1 0 -1.006758 1.179330 -1.369396 39 1 0 -2.756432 0.018025 -2.534820 40 1 0 -5.984383 -1.255942 0.992403 41 1 0 -5.164720 -0.286500 -3.113104 42 1 0 -3.603622 2.118428 2.214034 43 1 0 3.097924 -1.312066 3.219582 44 1 0 -2.863501 4.390509 -1.197675 45 1 0 5.150313 -1.171882 2.197017 46 1 0 3.058068 0.092258 -1.333356 47 1 0 7.277060 -0.438511 1.211761 48 1 0 5.203474 0.821519 -2.340429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446688 0.000000 3 F 8.750531 4.676596 0.000000 4 O 4.602684 4.266601 6.291730 0.000000 5 N 5.071725 3.494942 6.085273 2.958629 0.000000 6 N 2.560235 5.325800 8.703996 3.095349 4.804563 7 N 5.961717 4.632857 6.401356 2.827419 1.353280 8 N 7.155685 4.695675 5.976161 4.775070 2.188404 9 N 9.349483 12.806864 15.743343 9.480756 11.042467 10 C 3.851532 2.893036 5.669235 1.405986 2.467430 11 C 2.835341 3.114944 6.370756 2.391700 3.829716 12 C 3.661870 2.936373 6.370522 2.406419 1.449229 13 C 5.012727 2.370349 4.133316 2.419268 2.855184 14 C 3.921927 4.130827 6.401506 2.819272 5.019025 15 C 1.745797 4.153509 7.836419 3.015953 4.309135 16 C 5.232010 1.352905 3.587928 3.733902 3.364034 17 C 6.248238 3.613997 3.610243 2.745409 3.619534 18 C 2.534929 6.244629 9.960142 4.363580 5.648340 19 C 6.539236 2.333515 2.343459 4.864052 4.391658 20 C 7.395910 4.108375 2.353634 4.133144 4.592326 21 C 5.938534 3.559366 5.814181 4.190522 1.340958 22 C 1.716103 6.003488 10.142776 5.112791 5.861621 23 C 7.494028 3.588090 1.340451 4.989246 4.891886 24 C 3.982463 7.618097 11.112578 5.147332 6.596167 25 C 7.097047 5.173912 6.301247 4.035616 2.088803 26 C 4.707762 8.720727 12.419820 6.529088 7.777743 27 C 4.968326 8.014568 11.034736 4.831150 6.596686 28 C 6.081622 9.987655 13.517789 7.443204 8.781466 29 C 6.286887 9.374880 12.251180 6.001859 7.750626 30 C 6.760764 10.282382 13.442394 7.217987 8.770367 31 C 8.192101 11.674803 14.702801 8.445796 10.007660 32 H 2.776645 2.370478 6.075131 3.303773 4.076695 33 H 3.337951 3.902273 7.420189 2.565759 2.075214 34 H 3.338705 2.313478 6.390853 3.351786 2.059529 35 H 4.386680 4.978524 6.951292 2.528424 5.199200 36 H 4.789365 3.945064 5.471987 3.109143 5.151975 37 H 3.829580 4.646944 7.094305 3.846513 5.928550 38 H 5.213305 4.582857 6.354678 0.972400 2.490750 39 H 6.454324 4.491387 4.493804 2.326747 3.856772 40 H 6.945946 2.570734 2.607768 5.835693 5.079374 41 H 8.348571 5.191265 2.597027 4.752314 5.400510 42 H 5.815948 3.132177 5.825242 4.845593 2.128366 43 H 2.453220 6.811740 11.101065 6.152377 6.676745 44 H 8.044343 6.176448 6.755965 4.637013 3.129602 45 H 4.442045 8.712682 12.664819 7.040979 8.071763 46 H 4.895422 7.379573 10.105425 3.875976 5.879308 47 H 6.783430 10.855009 14.514988 8.490553 9.718266 48 H 7.107697 9.837701 12.361203 6.141201 8.011471 6 7 8 9 10 6 N 0.000000 7 N 5.127520 0.000000 8 N 6.974581 2.255207 0.000000 9 N 7.611387 10.683703 12.751687 0.000000 10 C 3.200744 2.981458 4.423515 10.326556 0.000000 11 C 2.490471 4.472247 5.863586 10.043051 1.558557 12 C 3.542948 2.429483 3.603142 10.337772 1.548945 13 C 4.650410 3.361959 4.201734 11.774002 1.536020 14 C 3.033260 5.406515 6.925715 10.123528 2.553373 15 C 1.296797 4.929702 6.484667 8.868315 2.546308 16 C 5.508259 4.199728 4.379305 12.879345 2.574754 17 C 5.473655 3.651639 4.517737 12.162352 2.547829 18 C 1.379048 6.023149 7.795230 6.865112 4.408488 19 C 6.841120 5.095132 4.850993 14.178280 3.864487 20 C 6.813198 4.640965 4.975676 13.519040 3.842108 21 C 6.042128 2.199896 1.322903 12.284017 3.533361 22 C 2.313749 6.499865 7.978137 7.767719 4.790069 23 C 7.379492 5.254561 5.111396 14.444954 4.328791 24 C 2.457353 6.731599 8.659775 5.389628 5.511436 25 C 6.437520 1.321987 1.355175 11.788185 4.084868 26 C 3.735589 7.966104 9.809825 4.831765 6.814773 27 C 2.838814 6.452348 8.555170 4.833234 5.539418 28 C 4.872914 8.810344 10.734146 3.509115 7.906573 29 C 4.221540 7.463713 9.596521 3.510562 6.832804 30 C 5.068342 8.587489 10.637965 2.595271 7.915583 31 C 6.469703 9.717147 11.783320 1.159827 9.236671 32 H 3.327570 4.962333 5.977455 10.938611 2.141266 33 H 2.953612 2.718896 4.199681 9.349389 2.163694 34 H 3.978860 3.304610 3.917322 10.979109 2.197513 35 H 2.804711 5.331894 7.108666 9.339619 2.827954 36 H 4.066927 5.511148 6.830800 11.085374 2.770617 37 H 3.275119 6.411622 7.883382 10.192942 3.500308 38 H 3.765312 1.996136 4.086660 9.639146 1.934734 39 H 5.243148 3.552151 4.839727 11.457876 2.711172 40 H 7.577115 5.915317 5.373709 15.021295 4.726319 41 H 7.552840 5.227837 5.582116 13.926135 4.710897 42 H 6.366218 3.227667 2.152016 12.879445 3.923561 43 H 3.356132 7.347558 8.724720 7.732914 5.806327 44 H 7.160566 2.101074 2.149841 11.988179 4.924124 45 H 4.091043 8.424276 10.120859 5.633836 7.123530 46 H 2.468027 5.638141 7.807891 5.651742 4.735028 47 H 5.836214 9.791445 11.655521 3.490587 8.895304 48 H 4.853902 7.547551 9.735280 3.492852 7.144998 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526251 2.528757 0.000000 14 C 1.532115 3.909992 3.078115 0.000000 15 C 1.507330 2.897076 3.869494 2.494697 0.000000 16 C 3.169945 3.087172 1.393689 3.847579 4.491765 17 C 3.562857 3.641478 1.394819 3.623482 4.909770 18 C 3.672238 4.402771 5.887662 4.292495 2.217508 19 C 4.449364 4.387761 2.448824 4.869621 5.830847 20 C 4.740691 4.801031 2.438337 4.686296 6.165436 21 C 4.828573 2.528759 3.455085 6.032575 5.410083 22 C 3.915560 4.544754 6.179273 4.770777 2.436449 23 C 5.074574 5.075575 2.792874 5.197093 6.527610 24 C 4.939420 5.511971 7.017441 5.350470 3.585204 25 C 5.612337 3.474295 4.081735 6.530774 6.170859 26 C 6.159591 6.691747 8.323209 6.587714 4.722711 27 C 5.221371 5.696038 7.002995 5.436106 4.123585 28 C 7.352500 7.803602 9.419788 7.672029 5.972103 29 C 6.582597 6.965240 8.270784 6.703722 5.508378 30 C 7.535455 7.923748 9.398124 7.723673 6.301570 31 C 8.916111 9.246812 10.699527 9.037523 7.718826 32 H 1.093567 2.823439 2.632572 2.150534 2.110572 33 H 2.842563 1.091703 3.462094 4.180635 2.622265 34 H 2.744910 1.089058 2.864847 4.224336 3.064501 35 H 2.166401 4.186601 3.544991 1.090471 2.752860 36 H 2.171145 4.246145 2.707713 1.092585 3.447079 37 H 2.163945 4.705921 4.019983 1.092507 2.726525 38 H 3.223698 2.422522 2.716310 3.776980 3.753594 39 H 3.747111 3.882965 2.129605 3.621565 4.933987 40 H 5.163909 5.067193 3.424239 5.653266 6.474365 41 H 5.620671 5.709990 3.422457 5.386031 7.020781 42 H 4.985411 2.864713 3.750337 6.271264 5.563164 43 H 4.950675 5.415582 7.178691 5.814333 3.496193 44 H 6.468059 4.457380 4.879939 7.254394 7.021535 45 H 6.339456 6.911428 8.605117 6.862636 4.847039 46 H 4.575698 5.048198 6.140517 4.718278 3.721257 47 H 8.288945 8.730180 10.411786 8.629157 6.866648 48 H 7.048924 7.364356 8.505957 7.056868 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627962 6.794400 0.000000 19 C 1.383786 2.782825 7.989656 0.000000 20 C 2.755758 1.390590 8.133060 2.424285 0.000000 21 C 3.503178 4.153091 6.830189 4.224749 4.786139 22 C 6.652376 7.277875 1.367467 8.007314 8.547400 23 C 2.365087 2.384346 8.633149 1.386048 1.385025 24 C 7.896796 7.766735 1.475716 9.250551 9.139640 25 C 4.675766 4.180491 7.307006 5.288282 4.842686 26 C 9.120805 9.131354 2.510309 10.486267 10.498660 27 C 8.067679 7.524282 2.483250 9.374607 8.902713 28 C 10.308924 10.119107 3.780646 11.667210 11.499419 29 C 9.385745 8.689228 3.762905 10.674538 10.056124 30 C 10.429296 9.923397 4.269877 11.754475 11.300976 31 C 11.776653 11.142525 5.705297 13.086863 12.509705 32 H 2.753427 3.844310 4.310441 3.981207 4.814136 33 H 4.137566 4.473239 3.609980 5.461311 5.725490 34 H 2.924518 4.163920 4.685035 4.205078 5.162264 35 H 4.573169 3.832833 4.106379 5.595533 4.991240 36 H 3.389160 2.998887 5.355538 4.175122 3.850415 37 H 4.567142 4.625693 4.322658 5.534445 5.580553 38 H 3.998035 2.878843 4.908531 5.047139 4.192681 39 H 3.350037 1.083006 6.583934 3.865787 2.146102 40 H 2.151686 3.865191 8.644947 1.082420 3.409506 41 H 3.838781 2.163384 8.899950 3.399324 1.083099 42 H 3.403286 4.637703 7.079695 4.052061 5.151471 43 H 7.569207 8.314968 2.211931 8.913795 9.571533 44 H 5.560392 4.719856 8.034865 6.055898 5.273252 45 H 9.259936 9.533228 2.740589 10.625838 10.873240 46 H 7.289251 6.552403 2.671271 8.554107 7.922564 47 H 11.249146 11.154634 4.655520 12.615047 12.532651 48 H 9.710417 8.759444 4.630189 10.945431 10.094136 21 22 23 24 25 21 C 0.000000 22 C 6.879702 0.000000 23 C 4.794328 8.841022 0.000000 24 C 7.831658 2.538568 9.780706 0.000000 25 C 2.090241 7.712196 5.337710 8.008318 0.000000 26 C 8.956293 3.033326 11.088180 1.400292 9.210069 27 C 7.899085 3.763342 9.717096 1.400087 7.713781 28 C 9.984828 4.413437 12.185822 2.421515 10.026716 29 C 9.045049 4.946596 10.946926 2.421522 8.666633 30 C 10.025984 5.209404 12.123487 2.794359 9.781413 31 C 11.256970 6.620918 13.394944 4.229802 10.860570 32 H 4.832062 4.222207 4.842523 5.693605 5.970141 33 H 3.240686 3.837335 6.111866 4.603658 3.883708 34 H 2.645459 4.506814 5.150967 5.941755 4.135716 35 H 6.340980 4.877889 5.741599 4.913150 6.511726 36 H 6.021133 5.792348 4.342328 6.410446 6.494743 37 H 6.910515 4.659004 5.957922 5.393343 7.551704 38 H 3.707498 5.653514 5.091701 5.581021 3.188980 39 H 4.605910 7.257938 3.369882 7.385692 4.197543 40 H 4.711287 8.512563 2.161110 9.970303 6.014891 41 H 5.594024 9.417497 2.143793 9.809670 5.321499 42 H 1.080347 6.925030 4.875457 8.200710 3.149627 43 H 7.618076 1.079845 9.810914 2.943216 8.516137 44 H 3.134324 8.551004 5.900627 8.600407 1.080344 45 H 9.173139 2.746512 11.342637 2.161853 9.651694 46 H 7.210098 4.023735 8.801626 2.145956 6.906271 47 H 10.885078 5.077510 13.182008 3.404453 10.989025 48 H 9.312409 5.884865 11.087694 3.404658 8.695752 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805046 6.145931 8.074119 7.524359 8.389760 33 H 5.744725 4.810693 6.817043 6.047992 6.947998 34 H 7.008001 6.345493 8.213988 7.654688 8.499798 35 H 6.208020 4.753254 7.158082 5.933558 7.041447 36 H 7.668594 6.415681 8.736037 7.653715 8.731086 37 H 6.494415 5.650594 7.607827 6.897223 7.785093 38 H 6.940110 5.166889 7.779519 6.241441 7.477387 39 H 8.778641 6.965456 9.658705 8.037804 9.330854 40 H 11.148096 10.201863 12.377751 11.529012 12.553617 41 H 11.191372 9.445605 12.119507 10.520509 11.815877 42 H 9.257143 8.434481 10.368190 9.638369 10.542283 43 H 2.931358 4.299558 4.260160 5.300621 5.284876 44 H 9.805634 8.155532 10.514875 8.989057 10.142752 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261747 3.316133 0.000000 34 H 9.863755 2.595882 1.778730 0.000000 35 H 8.290717 3.058536 4.274432 4.726635 0.000000 36 H 10.018353 2.494293 4.741459 4.533674 1.776111 37 H 9.103978 2.475912 4.896140 4.856739 1.774528 38 H 8.643516 4.034868 2.566640 3.477959 3.475484 39 H 10.481094 4.297669 4.508466 4.620052 3.511438 40 H 13.912677 4.513621 6.141319 4.679880 6.473349 41 H 12.961132 5.788863 6.573290 6.162830 5.545003 42 H 11.821707 4.754491 3.634844 2.541867 6.739274 43 H 6.625175 5.158058 4.668462 5.281195 5.936026 44 H 11.126507 6.907390 4.773592 5.187332 7.119409 45 H 4.584070 6.830942 6.002421 7.062375 6.641863 46 H 4.598855 5.583469 4.264783 5.810356 3.948670 47 H 2.674809 8.949363 7.732852 9.072791 8.159140 48 H 2.675667 8.055523 6.498046 8.157925 6.177740 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975351 4.812360 0.000000 39 H 3.135328 4.678202 2.401708 0.000000 40 H 4.986899 6.192086 6.023736 4.948128 0.000000 41 H 4.510835 6.278286 4.741078 2.495395 4.297308 42 H 6.247531 7.042264 4.524000 5.261277 4.306597 43 H 6.831423 5.626106 6.641851 8.315995 9.351565 44 H 7.182063 8.308157 3.713307 4.573623 6.813131 45 H 7.950701 6.658874 7.493799 9.291006 11.199983 46 H 5.620698 5.092341 4.207830 5.937797 9.433595 47 H 9.705387 8.495300 8.826179 10.719900 13.288423 48 H 7.922190 7.343344 6.295865 8.002718 11.857139 41 42 43 44 45 41 H 0.000000 42 H 6.049719 0.000000 43 H 10.460687 7.595402 0.000000 44 H 5.553277 4.165320 9.357890 0.000000 45 H 11.635342 9.351888 2.297301 10.328860 0.000000 46 H 8.421710 7.814566 4.764762 7.318357 4.294074 47 H 13.172906 11.221931 4.718011 11.487201 2.455935 48 H 10.455820 9.999502 6.316586 8.894923 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833367 0.0627951 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.5996491248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5575103416 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000002 -0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3450 3027. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3611 233. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000426 -0.000002719 -0.000001867 2 9 0.000000265 -0.000001886 -0.000000483 3 9 -0.000000325 0.000001610 0.000000151 4 8 -0.000000161 0.000001356 0.000000506 5 7 0.000000316 -0.000001075 0.000002696 6 7 -0.000000001 -0.000000260 -0.000001238 7 7 -0.000000018 0.000000530 0.000003682 8 7 0.000000050 -0.000000765 0.000004039 9 7 -0.000000323 0.000001726 -0.000000183 10 6 -0.000000257 0.000000248 0.000000204 11 6 -0.000000029 -0.000000212 -0.000001323 12 6 0.000000156 -0.000000954 0.000000990 13 6 -0.000000256 0.000000470 0.000000097 14 6 -0.000000119 0.000000971 -0.000002523 15 6 0.000000117 -0.000001304 -0.000001710 16 6 0.000000254 -0.000000377 -0.000000261 17 6 -0.000000151 0.000001894 0.000000525 18 6 0.000000186 -0.000001271 -0.000001235 19 6 0.000000062 -0.000000185 -0.000000106 20 6 -0.000000299 0.000002286 0.000000348 21 6 0.000000379 -0.000001467 0.000003145 22 6 0.000000385 -0.000002658 -0.000001705 23 6 -0.000000176 0.000001087 0.000000236 24 6 -0.000000009 -0.000000644 -0.000001261 25 6 -0.000000142 0.000000681 0.000004597 26 6 0.000000267 -0.000001369 -0.000001523 27 6 -0.000000132 0.000000776 -0.000000512 28 6 0.000000152 -0.000000763 -0.000001390 29 6 -0.000000140 0.000001349 -0.000000192 30 6 -0.000000091 0.000000551 -0.000000562 31 6 -0.000000104 0.000001140 -0.000000338 32 1 0.000000178 -0.000001192 -0.000001783 33 1 0.000000256 -0.000001290 0.000001355 34 1 0.000000307 -0.000002075 0.000000696 35 1 -0.000000264 0.000001769 -0.000002233 36 1 -0.000000206 0.000001420 -0.000002512 37 1 -0.000000099 0.000000563 -0.000003640 38 1 -0.000000215 0.000001484 0.000001486 39 1 -0.000000366 0.000002777 0.000000582 40 1 0.000000134 -0.000001023 -0.000000319 41 1 -0.000000526 0.000003414 0.000000570 42 1 0.000000256 -0.000002468 0.000003072 43 1 0.000000451 -0.000003462 -0.000001824 44 1 -0.000000109 0.000001286 0.000005317 45 1 0.000000336 -0.000002480 -0.000001944 46 1 -0.000000224 0.000001411 -0.000000249 47 1 0.000000155 -0.000001415 -0.000001560 48 1 -0.000000347 0.000002513 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005317 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000548 RMS 0.000000114 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= 7.82D-11 DEPred=-5.80D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-2.31837753D-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: 0.46650 0.53350 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 -0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 -0.00000 0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 -0.00000 0.00000 -0.00000 2.65693 R6 1.83757 0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 -0.00000 0.00000 2.49819 R13 2.49992 0.00000 -0.00000 0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 0.00000 -0.00000 0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 0.00000 -0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 -0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 0.00000 0.00000 -0.00000 0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 0.00000 -0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 0.00000 -0.00000 2.58414 R33 2.78870 0.00000 -0.00000 0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 -0.00000 0.00000 -0.00000 2.61925 R35 2.04548 0.00000 -0.00000 0.00000 0.00000 2.04548 R36 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 0.00000 -0.00000 0.00000 0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 0.00000 0.00000 -0.00000 0.00000 2.04917 R45 2.61912 0.00000 -0.00000 0.00000 -0.00000 2.61912 R46 2.04757 0.00000 0.00000 -0.00000 0.00000 2.04757 R47 2.64509 -0.00000 -0.00000 0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 -0.00000 0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 -0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 -0.00000 -0.00000 0.00000 0.00000 2.71260 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 0.00000 0.00000 1.87569 A3 2.09721 0.00000 -0.00000 0.00000 -0.00000 2.09721 A4 1.91070 -0.00000 -0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 0.00000 -0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 0.00000 0.00000 -0.00000 0.00000 1.95297 A7 1.79173 0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 0.00000 0.00000 -0.00000 0.00000 1.79082 A9 1.87538 -0.00000 -0.00000 0.00000 -0.00000 1.87538 A10 1.90163 0.00000 0.00000 -0.00000 0.00000 1.90163 A11 1.92960 0.00000 -0.00000 0.00000 -0.00000 1.92960 A12 1.92490 0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92178 -0.00000 -0.00000 0.00000 -0.00000 1.92177 A15 1.94445 0.00000 -0.00000 0.00000 -0.00000 1.94445 A16 1.95993 0.00000 -0.00000 0.00000 -0.00000 1.95993 A17 1.85630 0.00000 0.00000 -0.00000 0.00000 1.85630 A18 1.92548 -0.00000 -0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87471 0.00000 0.00000 -0.00000 0.00000 1.87471 A21 1.93250 -0.00000 -0.00000 0.00000 -0.00000 1.93250 A22 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A23 1.87827 0.00000 0.00000 -0.00000 0.00000 1.87827 A24 1.89912 0.00000 0.00000 -0.00000 0.00000 1.89912 A25 1.94837 -0.00000 -0.00000 0.00000 -0.00000 1.94837 A26 1.90769 -0.00000 0.00000 -0.00000 0.00000 1.90769 A27 2.14558 -0.00000 -0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 0.00000 0.00000 0.00000 0.00000 2.10632 A29 2.03128 0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 0.00000 -0.00000 0.00000 -0.00000 1.92431 A31 1.92868 -0.00000 0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 -0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 0.00000 0.00000 -0.00000 0.00000 1.90060 A34 1.89820 -0.00000 -0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 0.00000 -0.00000 0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 -0.00000 0.00000 -0.00000 1.98573 A37 2.11377 0.00000 0.00000 -0.00000 0.00000 2.11377 A38 2.18366 -0.00000 -0.00000 0.00000 -0.00000 2.18366 A39 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 2.04210 -0.00000 -0.00000 0.00000 -0.00000 2.04210 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15878 A42 2.13251 -0.00000 -0.00000 0.00000 -0.00000 2.13251 A43 2.05890 -0.00000 -0.00000 0.00000 -0.00000 2.05890 A44 2.09175 0.00000 0.00000 -0.00000 0.00000 2.09175 A45 2.00355 -0.00000 0.00000 -0.00000 0.00000 2.00355 A46 2.07296 -0.00000 -0.00000 0.00000 -0.00000 2.07296 A47 2.20659 0.00000 0.00000 -0.00000 -0.00000 2.20659 A48 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 A49 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A50 2.12443 0.00000 0.00000 -0.00000 0.00000 2.12443 A51 2.06675 -0.00000 0.00000 -0.00000 0.00000 2.06676 A52 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A53 2.09606 -0.00000 -0.00000 -0.00000 -0.00000 2.09606 A54 1.92810 0.00000 0.00000 0.00000 0.00000 1.92810 A55 2.14125 0.00000 0.00000 -0.00000 0.00000 2.14125 A56 2.21382 -0.00000 -0.00000 -0.00000 -0.00000 2.21382 A57 1.92114 -0.00000 -0.00000 0.00000 -0.00000 1.92114 A58 2.11133 0.00000 0.00000 -0.00000 0.00000 2.11133 A59 2.25062 0.00000 -0.00000 0.00000 -0.00000 2.25062 A60 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 A61 2.08445 0.00000 0.00000 0.00000 0.00000 2.08445 A62 2.13027 -0.00000 -0.00000 -0.00000 -0.00000 2.13027 A63 2.12162 0.00000 0.00000 -0.00000 0.00000 2.12162 A64 2.08392 -0.00000 -0.00000 0.00000 -0.00000 2.08392 A65 2.07764 -0.00000 0.00000 0.00000 0.00000 2.07764 A66 2.00330 -0.00000 -0.00000 -0.00000 -0.00000 2.00330 A67 2.12355 0.00000 -0.00000 0.00000 0.00000 2.12355 A68 2.15632 0.00000 0.00000 -0.00000 0.00000 2.15632 A69 2.10725 -0.00000 -0.00000 0.00000 -0.00000 2.10725 A70 2.10143 -0.00000 -0.00000 0.00000 -0.00000 2.10143 A71 2.07443 0.00000 0.00000 -0.00000 0.00000 2.07443 A72 2.10697 0.00000 -0.00000 0.00000 -0.00000 2.10697 A73 2.07690 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0.00000 0.00000 -3.13860 D115 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 D116 0.00087 -0.00000 0.00000 -0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 -0.00000 0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 -0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.212819D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758881 -1.708900 2.595356 2 9 0 -3.549893 -0.981849 1.771367 3 9 0 -6.992982 -0.952895 -1.393256 4 8 0 -0.814899 0.231191 -1.270380 5 7 0 -2.111718 2.017694 0.699427 6 7 0 1.553703 -1.055947 0.250849 7 7 0 -1.844004 2.724636 -0.423039 8 7 0 -3.651445 3.571112 0.627006 9 7 0 8.626129 1.001740 -1.667469 10 6 0 -1.512631 -0.224617 -0.138035 11 6 0 -0.879758 -1.584679 0.284816 12 6 0 -1.359967 0.815568 0.999478 13 6 0 -2.998401 -0.432617 -0.467551 14 6 0 -0.817426 -2.562694 -0.892883 15 6 0 0.487345 -1.413745 0.896250 16 6 0 -3.943221 -0.796303 0.490268 17 6 0 -3.470659 -0.255256 -1.767949 18 6 0 2.655981 -0.987371 1.076714 19 6 0 -5.286858 -0.977071 0.213092 20 6 0 -4.810296 -0.426563 -2.099264 21 6 0 -3.195462 2.528535 1.301679 22 6 0 2.413454 -1.305288 2.384412 23 6 0 -5.696585 -0.784503 -1.096934 24 6 0 3.950454 -0.574593 0.500787 25 6 0 -2.794220 3.643729 -0.420081 26 6 0 5.148898 -0.723953 1.209476 27 6 0 3.985166 -0.018194 -0.783526 28 6 0 6.353254 -0.318243 0.657522 29 6 0 5.184385 0.388991 -1.346559 30 6 0 6.374170 0.241665 -0.625163 31 6 0 7.619619 0.661829 -1.202068 32 1 0 -1.533297 -2.001978 1.055943 33 1 0 -0.304781 1.077916 1.097312 34 1 0 -1.724092 0.427693 1.949748 35 1 0 -0.155897 -2.177031 -1.669266 36 1 0 -1.812404 -2.713207 -1.318451 37 1 0 -0.436377 -3.529177 -0.554825 38 1 0 -1.006743 1.179325 -1.369386 39 1 0 -2.756424 0.018031 -2.534815 40 1 0 -5.984386 -1.255935 0.992400 41 1 0 -5.164713 -0.286482 -3.113103 42 1 0 -3.603658 2.118405 2.213994 43 1 0 3.097928 -1.312057 3.219585 44 1 0 -2.863467 4.390507 -1.197686 45 1 0 5.150321 -1.171915 2.196998 46 1 0 3.058055 0.092289 -1.333340 47 1 0 7.277065 -0.438536 1.211738 48 1 0 5.203457 0.821560 -2.340417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446694 0.000000 3 F 8.750540 4.676596 0.000000 4 O 4.602679 4.266601 6.291730 0.000000 5 N 5.071724 3.494948 6.085266 2.958626 0.000000 6 N 2.560235 5.325801 8.703996 3.095342 4.804560 7 N 5.961708 4.632872 6.401370 2.827421 1.353280 8 N 7.155690 4.695672 5.976118 4.775054 2.188404 9 N 9.349483 12.806862 15.743329 9.480740 11.042450 10 C 3.851531 2.893036 5.669235 1.405986 2.467429 11 C 2.835342 3.114941 6.370760 2.391700 3.829715 12 C 3.661869 2.936375 6.370518 2.406419 1.449229 13 C 5.012730 2.370349 4.133316 2.419268 2.855182 14 C 3.921928 4.130820 6.401509 2.819274 5.019023 15 C 1.745797 4.153512 7.836423 3.015948 4.309135 16 C 5.232016 1.352905 3.587928 3.733902 3.364035 17 C 6.248241 3.613997 3.610243 2.745409 3.619526 18 C 2.534929 6.244633 9.960142 4.363571 5.648337 19 C 6.539244 2.333515 2.343459 4.864052 4.391657 20 C 7.395916 4.108375 2.353634 4.133144 4.592318 21 C 5.938542 3.559358 5.814138 4.190508 1.340958 22 C 1.716103 6.003494 10.142781 5.112782 5.861618 23 C 7.494035 3.588090 1.340451 4.989246 4.891881 24 C 3.982462 7.618099 11.112574 5.147321 6.596160 25 C 7.097043 5.173921 6.301241 4.035608 2.088803 26 C 4.707763 8.720733 12.419819 6.529079 7.777745 27 C 4.968324 8.014563 11.034727 4.831133 6.596665 28 C 6.081623 9.987660 13.517785 7.443192 8.781464 29 C 6.286885 9.374875 12.251168 6.001843 7.750603 30 C 6.760763 10.282381 13.442385 7.217973 8.770354 31 C 8.192100 11.674801 14.702789 8.445781 10.007645 32 H 2.776646 2.370476 6.075140 3.303774 4.076694 33 H 3.337942 3.902273 7.420186 2.565761 2.075214 34 H 3.338711 2.313477 6.390846 3.351786 2.059529 35 H 4.386681 4.978517 6.951290 2.528424 5.199198 36 H 4.789366 3.945053 5.471991 3.109149 5.151974 37 H 3.829581 4.646938 7.094312 3.846514 5.928549 38 H 5.213295 4.582861 6.354683 0.972400 2.490746 39 H 6.454325 4.491387 4.493804 2.326747 3.856762 40 H 6.945955 2.570733 2.607769 5.835693 5.079374 41 H 8.348577 5.191265 2.597027 4.752314 5.400499 42 H 5.815965 3.132153 5.825175 4.845577 2.128366 43 H 2.453220 6.811747 11.101071 6.152367 6.676739 44 H 8.044336 6.176461 6.755968 4.637006 3.129602 45 H 4.442048 8.712692 12.664822 7.040971 8.071774 46 H 4.895419 7.379563 10.105412 3.875956 5.879275 47 H 6.783431 10.855016 14.514986 8.490543 9.718270 48 H 7.107695 9.837692 12.361187 6.141183 8.011440 6 7 8 9 10 6 N 0.000000 7 N 5.127509 0.000000 8 N 6.974578 2.255207 0.000000 9 N 7.611387 10.683663 12.751670 0.000000 10 C 3.200742 2.981464 4.423502 10.326547 0.000000 11 C 2.490471 4.472250 5.863576 10.043051 1.558557 12 C 3.542950 2.429482 3.603141 10.337765 1.548944 13 C 4.650407 3.361972 4.201710 11.773991 1.536020 14 C 3.033260 5.406522 6.925699 10.123532 2.553373 15 C 1.296797 4.929697 6.484665 8.868315 2.546307 16 C 5.508258 4.199744 4.379287 12.879337 2.574754 17 C 5.473652 3.651650 4.517697 12.162336 2.547829 18 C 1.379048 6.023132 7.795231 6.865112 4.408484 19 C 6.841120 5.095148 4.850966 14.178271 3.864487 20 C 6.813196 4.640977 4.975630 13.519024 3.842108 21 C 6.042129 2.199896 1.322903 12.284012 3.533347 22 C 2.313750 6.499848 7.978142 7.767718 4.790066 23 C 7.379491 5.254576 5.111356 14.444941 4.328791 24 C 2.457353 6.731575 8.659773 5.389628 5.511431 25 C 6.437510 1.321988 1.355175 11.788149 4.084865 26 C 3.735587 7.966087 9.809836 4.831766 6.814770 27 C 2.838816 6.452309 8.555147 4.833234 5.539408 28 C 4.872913 8.810322 10.734152 3.509116 7.906569 29 C 4.221541 7.463671 9.596496 3.510562 6.832794 30 C 5.068342 8.587455 10.637955 2.595271 7.915576 31 C 6.469703 9.717110 11.783307 1.159827 9.236663 32 H 3.327570 4.962339 5.977447 10.938611 2.141267 33 H 2.953614 2.718889 4.199687 9.349383 2.163695 34 H 3.978868 3.304609 3.917323 10.979110 2.197513 35 H 2.804711 5.331897 7.108648 9.339623 2.827953 36 H 4.066926 5.511161 6.830779 11.085378 2.770618 37 H 3.275118 6.411627 7.883368 10.192948 3.500308 38 H 3.765300 1.996138 4.086646 9.639118 1.934735 39 H 5.243143 3.552157 4.839686 11.457857 2.711171 40 H 7.577116 5.915334 5.373687 15.021289 4.726319 41 H 7.552838 5.227847 5.582064 13.926115 4.710898 42 H 6.366226 3.227668 2.152016 12.879456 3.923542 43 H 3.356132 7.347536 8.724726 7.732913 5.806324 44 H 7.160552 2.101074 2.149841 11.988130 4.924123 45 H 4.091040 8.424268 10.120883 5.633837 7.123531 46 H 2.468030 5.638093 7.807852 5.651742 4.735014 47 H 5.836212 9.791427 11.655535 3.490587 8.895302 48 H 4.853904 7.547499 9.735241 3.492850 7.144985 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526252 2.528756 0.000000 14 C 1.532115 3.909993 3.078114 0.000000 15 C 1.507330 2.897078 3.869495 2.494696 0.000000 16 C 3.169945 3.087171 1.393689 3.847575 4.491767 17 C 3.562861 3.641475 1.394819 3.623486 4.909771 18 C 3.672238 4.402771 5.887660 4.292495 2.217508 19 C 4.449366 4.387759 2.448824 4.869620 5.830850 20 C 4.740696 4.801027 2.438337 4.686301 6.165439 21 C 4.828563 2.528759 3.455058 6.032559 5.410085 22 C 3.915560 4.544753 6.179273 4.770778 2.436449 23 C 5.074578 5.075572 2.792874 5.197095 6.527613 24 C 4.939419 5.511970 7.017436 5.350471 3.585204 25 C 5.612334 3.474294 4.081733 6.530769 6.170855 26 C 6.159589 6.691753 8.323207 6.587709 4.722711 27 C 5.221372 5.696026 7.002985 5.436114 4.123586 28 C 7.352499 7.803605 9.419784 7.672026 5.972102 29 C 6.582598 6.965228 8.270773 6.703731 5.508378 30 C 7.535454 7.923743 9.398116 7.723675 6.301570 31 C 8.916111 9.246806 10.699518 9.037526 7.718826 32 H 1.093567 2.823437 2.632576 2.150535 2.110572 33 H 2.842563 1.091703 3.462094 4.180637 2.622264 34 H 2.744911 1.089057 2.864843 4.224335 3.064508 35 H 2.166401 4.186602 3.544987 1.090471 2.752860 36 H 2.171145 4.246145 2.707713 1.092585 3.447078 37 H 2.163945 4.705921 4.019984 1.092507 2.726524 38 H 3.223697 2.422520 2.716314 3.776983 3.753587 39 H 3.747115 3.882961 2.129605 3.621574 4.933987 40 H 5.163910 5.067191 3.424239 5.653263 6.474369 41 H 5.620677 5.709985 3.422457 5.386039 7.020783 42 H 4.985398 2.864713 3.750297 6.271241 5.563169 43 H 4.950675 5.415579 7.178692 5.814335 3.496194 44 H 6.468057 4.457379 4.879942 7.254392 7.021529 45 H 6.339454 6.911440 8.605118 6.862626 4.847037 46 H 4.575699 5.048178 6.140503 4.718294 3.721257 47 H 8.288944 8.730186 10.411784 8.629152 6.866648 48 H 7.048925 7.364338 8.505943 7.056881 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627963 6.794396 0.000000 19 C 1.383786 2.782825 7.989658 0.000000 20 C 2.755757 1.390590 8.133058 2.424285 0.000000 21 C 3.503153 4.153052 6.830196 4.224717 4.786095 22 C 6.652380 7.277875 1.367467 8.007319 8.547401 23 C 2.365087 2.384347 8.633149 1.386047 1.385025 24 C 7.896794 7.766728 1.475716 9.250550 9.139634 25 C 4.675770 4.180479 7.306994 5.288284 4.842674 26 C 9.120807 9.131347 2.510309 10.486269 10.498654 27 C 8.067672 7.524269 2.483250 9.374600 8.902701 28 C 10.308924 10.119099 3.780646 11.667210 11.499411 29 C 9.385736 8.689213 3.762905 10.674528 10.056109 30 C 10.429291 9.923384 4.269876 11.754469 11.300963 31 C 11.776647 11.142511 5.705297 13.086856 12.509690 32 H 2.753430 3.844317 4.310441 3.981212 4.814144 33 H 4.137565 4.473237 3.609979 5.461310 5.725488 34 H 2.924514 4.163915 4.685043 4.205073 5.162257 35 H 4.573163 3.832833 4.106380 5.595528 4.991239 36 H 3.389153 2.998896 5.355538 4.175119 3.850424 37 H 4.567140 4.625700 4.322659 5.534447 5.580562 38 H 3.998039 2.878847 4.908515 5.047144 4.192686 39 H 3.350037 1.083006 6.583927 3.865787 2.146103 40 H 2.151686 3.865191 8.644951 1.082420 3.409506 41 H 3.838781 2.163384 8.899947 3.399324 1.083099 42 H 3.403242 4.637653 7.079712 4.052005 5.151410 43 H 7.569211 8.314966 2.211930 8.913801 9.571534 44 H 5.560401 4.719852 8.034847 6.055907 5.273249 45 H 9.259942 9.533225 2.740589 10.625843 10.873238 46 H 7.289239 6.552388 2.671270 8.554096 7.922550 47 H 11.249148 11.154627 4.655520 12.615049 12.532644 48 H 9.710405 8.759426 4.630188 10.945418 10.094118 21 22 23 24 25 21 C 0.000000 22 C 6.879713 0.000000 23 C 4.794287 8.841025 0.000000 24 C 7.831663 2.538568 9.780702 0.000000 25 C 2.090241 7.712187 5.337705 8.008300 0.000000 26 C 8.956312 3.033328 11.088179 1.400292 9.210061 27 C 7.899071 3.763339 9.717087 1.400087 7.713744 28 C 9.984842 4.413438 12.185818 2.421515 10.026701 29 C 9.045034 4.946594 10.946914 2.421522 8.666592 30 C 10.025984 5.209403 12.123478 2.794359 9.781384 31 C 11.256967 6.620917 13.394933 4.229802 10.860538 32 H 4.832052 4.222209 4.842531 5.693605 5.970141 33 H 3.240694 3.837329 6.111863 4.603657 3.883707 34 H 2.645460 4.506822 5.150961 5.941762 4.135716 35 H 6.340964 4.877890 5.741596 4.913151 6.511717 36 H 6.021112 5.792349 4.342330 6.410446 6.494741 37 H 6.910502 4.659006 5.957928 5.393345 7.551700 38 H 3.707485 5.653499 5.091706 5.581001 3.188972 39 H 4.605873 7.257934 3.369882 7.385682 4.197525 40 H 4.711259 8.512570 2.161110 9.970303 6.014896 41 H 5.593976 9.417497 2.143793 9.809662 5.321482 42 H 1.080347 6.925053 4.875394 8.200727 3.149627 43 H 7.618088 1.079845 9.810919 2.943215 8.516125 44 H 3.134324 8.550989 5.900631 8.600381 1.080344 45 H 9.173168 2.746517 11.342639 2.161853 9.651698 46 H 7.210069 4.023731 8.801613 2.145956 6.906222 47 H 10.885100 5.077512 13.182005 3.404453 10.989017 48 H 9.312382 5.884863 11.087678 3.404658 8.695698 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805046 6.145932 8.074118 7.524360 8.389760 33 H 5.744731 4.810682 6.817046 6.047981 6.947994 34 H 7.008015 6.345489 8.214000 7.654684 8.499801 35 H 6.208015 4.753264 7.158078 5.933567 7.041450 36 H 7.668590 6.415689 8.736034 7.653723 8.731089 37 H 6.494409 5.650607 7.607824 6.897235 7.785098 38 H 6.940094 5.166860 7.779500 6.241411 7.477362 39 H 8.778632 6.965441 9.658693 8.037787 9.330838 40 H 11.148100 10.201857 12.377753 11.529005 12.553614 41 H 11.191364 9.445591 12.119496 10.520493 11.815862 42 H 9.257175 8.434479 10.368219 9.638367 10.542297 43 H 2.931361 4.299554 4.260162 5.300617 5.284875 44 H 9.805617 8.155486 10.514851 8.989005 10.142712 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261743 3.316129 0.000000 34 H 9.863757 2.595879 1.778730 0.000000 35 H 8.290721 3.058536 4.274436 4.726636 0.000000 36 H 10.018357 2.494293 4.741461 4.533671 1.776111 37 H 9.103984 2.475913 4.896140 4.856739 1.774528 38 H 8.643490 4.034869 2.566638 3.477957 3.475484 39 H 10.481077 4.297676 4.508465 4.620047 3.511441 40 H 13.912673 4.513625 6.141317 4.679874 6.473343 41 H 12.961115 5.788874 6.573288 6.162822 5.545005 42 H 11.821719 4.754475 3.634857 2.541870 6.739253 43 H 6.625173 5.158060 4.668452 5.281202 5.936028 44 H 11.126462 6.907392 4.773589 5.187332 7.119402 45 H 4.584070 6.830941 6.002432 7.062396 6.641853 46 H 4.598856 5.583470 4.264762 5.810343 3.948689 47 H 2.674809 8.949362 7.732859 9.072807 8.159134 48 H 2.675667 8.055525 6.498029 8.157915 6.177756 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975360 4.812361 0.000000 39 H 3.135343 4.678212 2.401710 0.000000 40 H 4.986893 6.192086 6.023741 4.948128 0.000000 41 H 4.510847 6.278297 4.741082 2.495396 4.297308 42 H 6.247498 7.042245 4.523986 5.261231 4.306545 43 H 6.831424 5.626109 6.641834 8.315990 9.351574 44 H 7.182066 8.308155 3.713301 4.573611 6.813143 45 H 7.950692 6.658860 7.493788 9.290998 11.199992 46 H 5.620712 5.092363 4.207794 5.937780 9.433584 47 H 9.705381 8.495292 8.826162 10.719889 13.288428 48 H 7.922203 7.343363 6.295830 8.002697 11.857128 41 42 43 44 45 41 H 0.000000 42 H 6.049656 0.000000 43 H 10.460687 7.595429 0.000000 44 H 5.553268 4.165320 9.357871 0.000000 45 H 11.635338 9.351933 2.297311 10.328854 0.000000 46 H 8.421695 7.814547 4.764756 7.318300 4.294074 47 H 13.172896 11.221969 4.718015 11.487183 2.455936 48 H 10.455800 9.999487 6.316580 8.894857 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833370 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6008177617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5586789045 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3059 371. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3450 3027. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000397 -0.000002855 -0.000001863 2 9 0.000000275 -0.000001889 -0.000000383 3 9 -0.000000198 0.000001537 0.000000169 4 8 -0.000000178 0.000001333 0.000000464 5 7 0.000000111 -0.000000741 0.000002624 6 7 0.000000005 -0.000000314 -0.000001294 7 7 -0.000000164 0.000000358 0.000003123 8 7 0.000000278 -0.000000612 0.000004622 9 7 -0.000000111 0.000001701 -0.000000211 10 6 0.000000026 0.000000176 0.000000088 11 6 0.000000053 -0.000000362 -0.000001467 12 6 0.000000173 -0.000001138 0.000001168 13 6 -0.000000039 0.000000538 0.000000117 14 6 -0.000000160 0.000000947 -0.000002540 15 6 0.000000127 -0.000000944 -0.000001517 16 6 0.000000037 -0.000000526 -0.000000091 17 6 -0.000000335 0.000001919 0.000000283 18 6 0.000000147 -0.000001196 -0.000001363 19 6 -0.000000012 -0.000000197 -0.000000163 20 6 -0.000000317 0.000002270 0.000000412 21 6 0.000000191 -0.000001315 0.000003392 22 6 0.000000368 -0.000002646 -0.000001662 23 6 -0.000000162 0.000001227 0.000000140 24 6 0.000000070 -0.000000603 -0.000001131 25 6 -0.000000017 0.000000424 0.000004467 26 6 0.000000254 -0.000001347 -0.000001462 27 6 -0.000000082 0.000000778 -0.000000609 28 6 0.000000114 -0.000000652 -0.000001431 29 6 0.000000037 0.000001297 -0.000000201 30 6 0.000000066 0.000000641 -0.000000737 31 6 -0.000000679 0.000001044 -0.000000165 32 1 0.000000139 -0.000001157 -0.000001814 33 1 0.000000207 -0.000001201 0.000001314 34 1 0.000000304 -0.000002117 0.000000844 35 1 -0.000000278 0.000001778 -0.000002222 36 1 -0.000000232 0.000001413 -0.000002547 37 1 -0.000000121 0.000000581 -0.000003639 38 1 -0.000000226 0.000001463 0.000001542 39 1 -0.000000376 0.000002733 0.000000555 40 1 0.000000156 -0.000001031 -0.000000320 41 1 -0.000000476 0.000003370 0.000000610 42 1 0.000000415 -0.000002342 0.000002967 43 1 0.000000503 -0.000003539 -0.000001803 44 1 -0.000000147 0.000001277 0.000005273 45 1 0.000000316 -0.000002415 -0.000001933 46 1 -0.000000223 0.000001329 -0.000000301 47 1 0.000000138 -0.000001371 -0.000001492 48 1 -0.000000372 0.000002374 0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005273 RMS 0.000001447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000435 RMS 0.000000096 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= -5.23D-11 DEPred=-5.21D-11 R= 1.00D+00 Trust test= 1.00D+00 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.67275834D-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: 0.52847 0.47153 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000870 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 -0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 -0.00000 0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 -0.00000 0.00000 2.73865 R9 2.53404 0.00000 -0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 -0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 -0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 0.00000 2.84844 R21 2.06654 0.00000 -0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 0.00000 0.00000 -0.00000 0.00000 2.63583 R26 2.06069 0.00000 -0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 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3.14063 D116 0.00088 0.00000 -0.00000 0.00000 -0.00000 0.00088 D117 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 0.00000 0.00000 -0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 -0.00000 0.00000 0.00344 D122 -3.14111 0.00000 -0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 -0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 -0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.436540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758879 -1.708907 2.595351 2 9 0 -3.549892 -0.981841 1.771368 3 9 0 -6.992984 -0.952900 -1.393254 4 8 0 -0.814902 0.231192 -1.270385 5 7 0 -2.111717 2.017694 0.699427 6 7 0 1.553703 -1.055946 0.250846 7 7 0 -1.844012 2.724634 -0.423042 8 7 0 -3.651438 3.571119 0.627021 9 7 0 8.626130 1.001740 -1.667463 10 6 0 -1.512632 -0.224616 -0.138039 11 6 0 -0.879759 -1.584679 0.284811 12 6 0 -1.359965 0.815569 0.999475 13 6 0 -2.998402 -0.432616 -0.467552 14 6 0 -0.817426 -2.562692 -0.892890 15 6 0 0.487345 -1.413747 0.896246 16 6 0 -3.943221 -0.796299 0.490268 17 6 0 -3.470661 -0.255260 -1.767950 18 6 0 2.655980 -0.987372 1.076713 19 6 0 -5.286858 -0.977068 0.213094 20 6 0 -4.810298 -0.426569 -2.099264 21 6 0 -3.195452 2.528541 1.301691 22 6 0 2.413452 -1.305295 2.384410 23 6 0 -5.696587 -0.784505 -1.096933 24 6 0 3.950453 -0.574593 0.500787 25 6 0 -2.794224 3.643731 -0.420075 26 6 0 5.148895 -0.723941 1.209483 27 6 0 3.985168 -0.018205 -0.783530 28 6 0 6.353252 -0.318231 0.657529 29 6 0 5.184388 0.388980 -1.346562 30 6 0 6.374170 0.241666 -0.625160 31 6 0 7.619620 0.661830 -1.202063 32 1 0 -1.533298 -2.001979 1.055937 33 1 0 -0.304778 1.077916 1.097306 34 1 0 -1.724086 0.427692 1.949745 35 1 0 -0.155896 -2.177028 -1.669272 36 1 0 -1.812404 -2.713203 -1.318459 37 1 0 -0.436378 -3.529176 -0.554833 38 1 0 -1.006749 1.179325 -1.369391 39 1 0 -2.756426 0.018025 -2.534817 40 1 0 -5.984386 -1.255930 0.992403 41 1 0 -5.164715 -0.286492 -3.113104 42 1 0 -3.603640 2.118414 2.214010 43 1 0 3.097926 -1.312067 3.219583 44 1 0 -2.863476 4.390508 -1.197681 45 1 0 5.150317 -1.171895 2.197009 46 1 0 3.058059 0.092269 -1.333348 47 1 0 7.277060 -0.438515 1.211751 48 1 0 5.203462 0.821540 -2.340423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446694 0.000000 3 F 8.750537 4.676596 0.000000 4 O 4.602682 4.266601 6.291730 0.000000 5 N 5.071726 3.494941 6.085270 2.958627 0.000000 6 N 2.560235 5.325801 8.703995 3.095344 4.804559 7 N 5.961713 4.632863 6.401365 2.827420 1.353280 8 N 7.155690 4.695667 5.976135 4.775060 2.188404 9 N 9.349483 12.806860 15.743332 9.480743 11.042449 10 C 3.851532 2.893036 5.669234 1.405986 2.467429 11 C 2.835342 3.114944 6.370758 2.391700 3.829715 12 C 3.661871 2.936372 6.370521 2.406419 1.449229 13 C 5.012729 2.370349 4.133316 2.419268 2.855183 14 C 3.921927 4.130827 6.401508 2.819273 5.019023 15 C 1.745797 4.153512 7.836421 3.015951 4.309135 16 C 5.232015 1.352905 3.587928 3.733902 3.364032 17 C 6.248240 3.613997 3.610243 2.745408 3.619531 18 C 2.534929 6.244632 9.960141 4.363575 5.648336 19 C 6.539241 2.333515 2.343459 4.864051 4.391656 20 C 7.395913 4.108375 2.353634 4.133144 4.592323 21 C 5.938540 3.559355 5.814155 4.190513 1.340958 22 C 1.716103 6.003492 10.142779 5.112786 5.861618 23 C 7.494032 3.588090 1.340451 4.989246 4.891883 24 C 3.982463 7.618097 11.112575 5.147324 6.596159 25 C 7.097046 5.173913 6.301244 4.035612 2.088803 26 C 4.707763 8.720730 12.419818 6.529081 7.777738 27 C 4.968325 8.014564 11.034729 4.831138 6.596670 28 C 6.081623 9.987657 13.517785 7.443195 8.781458 29 C 6.286886 9.374875 12.251171 6.001847 7.750607 30 C 6.760763 10.282380 13.442386 7.217976 8.770352 31 C 8.192100 11.674799 14.702791 8.445784 10.007644 32 H 2.776646 2.370480 6.075136 3.303774 4.076694 33 H 3.337947 3.902272 7.420188 2.565760 2.075215 34 H 3.338710 2.313476 6.390849 3.351786 2.059529 35 H 4.386680 4.978522 6.951291 2.528423 5.199198 36 H 4.789365 3.945062 5.471990 3.109146 5.151975 37 H 3.829579 4.646945 7.094310 3.846513 5.928549 38 H 5.213301 4.582858 6.354680 0.972400 2.490748 39 H 6.454324 4.491387 4.493804 2.326747 3.856769 40 H 6.945952 2.570734 2.607768 5.835693 5.079371 41 H 8.348574 5.191265 2.597027 4.752314 5.400506 42 H 5.815959 3.132156 5.825201 4.845583 2.128366 43 H 2.453220 6.811744 11.101069 6.152372 6.676741 44 H 8.044340 6.176451 6.755967 4.637009 3.129602 45 H 4.442047 8.712688 12.664821 7.040973 8.071763 46 H 4.895421 7.379566 10.105416 3.875963 5.879287 47 H 6.783431 10.855012 14.514985 8.490545 9.718260 48 H 7.107696 9.837694 12.361191 6.141188 8.011449 6 7 8 9 10 6 N 0.000000 7 N 5.127511 0.000000 8 N 6.974577 2.255207 0.000000 9 N 7.611387 10.683671 12.751668 0.000000 10 C 3.200742 2.981461 4.423506 10.326547 0.000000 11 C 2.490471 4.472249 5.863579 10.043050 1.558557 12 C 3.542946 2.429483 3.603141 10.337761 1.548944 13 C 4.650408 3.361967 4.201718 11.773993 1.536020 14 C 3.033260 5.406519 6.925705 10.123531 2.553373 15 C 1.296797 4.929699 6.484665 8.868315 2.546307 16 C 5.508258 4.199736 4.379290 12.879337 2.574754 17 C 5.473652 3.651648 4.517715 12.162339 2.547829 18 C 1.379048 6.023137 7.795228 6.865112 4.408485 19 C 6.841120 5.095140 4.850973 14.178272 3.864487 20 C 6.813196 4.640975 4.975650 13.519027 3.842108 21 C 6.042126 2.199896 1.322903 12.284005 3.533352 22 C 2.313749 6.499854 7.978140 7.767718 4.790068 23 C 7.379491 5.254571 5.111371 14.444943 4.328791 24 C 2.457353 6.731581 8.659769 5.389628 5.511432 25 C 6.437512 1.321988 1.355174 11.788154 4.084866 26 C 3.735588 7.966088 9.809825 4.831765 6.814769 27 C 2.838814 6.452322 8.555153 4.833234 5.539411 28 C 4.872914 8.810324 10.734141 3.509115 7.906568 29 C 4.221540 7.463683 9.596502 3.510561 6.832796 30 C 5.068342 8.587462 10.637952 2.595271 7.915576 31 C 6.469702 9.717117 11.783304 1.159827 9.236663 32 H 3.327570 4.962337 5.977450 10.938611 2.141267 33 H 2.953610 2.718892 4.199685 9.349378 2.163695 34 H 3.978862 3.304609 3.917322 10.979103 2.197513 35 H 2.804711 5.331895 7.108654 9.339622 2.827953 36 H 4.066927 5.511156 6.830787 11.085377 2.770618 37 H 3.275119 6.411625 7.883373 10.192948 3.500308 38 H 3.765304 1.996138 4.086651 9.639125 1.934734 39 H 5.243143 3.552158 4.839705 11.457861 2.711171 40 H 7.577115 5.915324 5.373691 15.021289 4.726319 41 H 7.552838 5.227847 5.582088 13.926120 4.710897 42 H 6.366220 3.227667 2.152016 12.879444 3.923549 43 H 3.356132 7.347545 8.724723 7.732914 5.806325 44 H 7.160556 2.101074 2.149841 11.988140 4.924123 45 H 4.091042 8.424264 10.120865 5.633836 7.123529 46 H 2.468027 5.638112 7.807867 5.651741 4.735018 47 H 5.836213 9.791426 11.655520 3.490587 8.895301 48 H 4.853903 7.547516 9.735253 3.492850 7.144988 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526252 2.528756 0.000000 14 C 1.532115 3.909992 3.078115 0.000000 15 C 1.507330 2.897077 3.869495 2.494696 0.000000 16 C 3.169946 3.087171 1.393689 3.847579 4.491767 17 C 3.562858 3.641477 1.394819 3.623483 4.909770 18 C 3.672238 4.402769 5.887660 4.292495 2.217508 19 C 4.449366 4.387759 2.448824 4.869622 5.830849 20 C 4.740693 4.801030 2.438337 4.686297 6.165437 21 C 4.828566 2.528759 3.455068 6.032565 5.410084 22 C 3.915560 4.544753 6.179273 4.770777 2.436449 23 C 5.074576 5.075574 2.792874 5.197094 6.527611 24 C 4.939420 5.511967 7.017437 5.350471 3.585204 25 C 5.612335 3.474295 4.081733 6.530771 6.170857 26 C 6.159591 6.691745 8.323207 6.587713 4.722712 27 C 5.221371 5.696028 7.002988 5.436110 4.123585 28 C 7.352500 7.803598 9.419784 7.672029 5.972103 29 C 6.582597 6.965229 8.270775 6.703727 5.508378 30 C 7.535454 7.923740 9.398117 7.723675 6.301570 31 C 8.916111 9.246802 10.699519 9.037526 7.718825 32 H 1.093567 2.823439 2.632575 2.150535 2.110572 33 H 2.842563 1.091703 3.462094 4.180636 2.622264 34 H 2.744910 1.089057 2.864845 4.224335 3.064504 35 H 2.166401 4.186601 3.544989 1.090471 2.752860 36 H 2.171145 4.246145 2.707714 1.092585 3.447078 37 H 2.163945 4.705921 4.019984 1.092507 2.726524 38 H 3.223698 2.422521 2.716312 3.776981 3.753591 39 H 3.747112 3.882964 2.129605 3.621567 4.933986 40 H 5.163911 5.067191 3.424239 5.653267 6.474368 41 H 5.620673 5.709989 3.422457 5.386033 7.020781 42 H 4.985402 2.864713 3.750312 6.271249 5.563166 43 H 4.950675 5.415580 7.178691 5.814334 3.496193 44 H 6.468058 4.457380 4.879940 7.254392 7.021531 45 H 6.339456 6.911430 8.605117 6.862634 4.847039 46 H 4.575697 5.048184 6.140507 4.718284 3.721256 47 H 8.288945 8.730177 10.411783 8.629157 6.866649 48 H 7.048923 7.364341 8.505946 7.056874 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627962 6.794397 0.000000 19 C 1.383786 2.782825 7.989657 0.000000 20 C 2.755757 1.390590 8.133058 2.424285 0.000000 21 C 3.503159 4.153069 6.830191 4.224727 4.786114 22 C 6.652379 7.277874 1.367467 8.007317 8.547400 23 C 2.365087 2.384347 8.633149 1.386047 1.385025 24 C 7.896794 7.766729 1.475716 9.250550 9.139635 25 C 4.675765 4.180486 7.306997 5.288280 4.842682 26 C 9.120805 9.131348 2.510309 10.486268 10.498655 27 C 8.067673 7.524272 2.483250 9.374601 8.902704 28 C 10.308923 10.119100 3.780646 11.667208 11.499413 29 C 9.385738 8.689216 3.762905 10.674530 10.056113 30 C 10.429291 9.923387 4.269877 11.754470 11.300966 31 C 11.776647 11.142514 5.705296 13.086857 12.509693 32 H 2.753430 3.844313 4.310441 3.981211 4.814140 33 H 4.137565 4.473239 3.609976 5.461310 5.725490 34 H 2.924515 4.163918 4.685037 4.205075 5.162261 35 H 4.573167 3.832831 4.106380 5.595531 4.991238 36 H 3.389159 2.998891 5.355538 4.175123 3.850418 37 H 4.567144 4.625695 4.322659 5.534449 5.580557 38 H 3.998036 2.878845 4.908521 5.047140 4.192683 39 H 3.350037 1.083006 6.583929 3.865787 2.146103 40 H 2.151686 3.865191 8.644949 1.082420 3.409506 41 H 3.838781 2.163384 8.899947 3.399324 1.083099 42 H 3.403256 4.637674 7.079703 4.052024 5.151436 43 H 7.569209 8.314966 2.211930 8.913799 9.571533 44 H 5.560394 4.719856 8.034853 6.055901 5.273253 45 H 9.259939 9.533225 2.740589 10.625841 10.873238 46 H 7.289243 6.552392 2.671271 8.554099 7.922554 47 H 11.249145 11.154628 4.655520 12.615047 12.532645 48 H 9.710408 8.759431 4.630189 10.945421 10.094122 21 22 23 24 25 21 C 0.000000 22 C 6.879708 0.000000 23 C 4.794303 8.841024 0.000000 24 C 7.831656 2.538568 9.780703 0.000000 25 C 2.090241 7.712190 5.337707 8.008303 0.000000 26 C 8.956298 3.033327 11.088178 1.400292 9.210058 27 C 7.899074 3.763341 9.717089 1.400087 7.713756 28 C 9.984829 4.413438 12.185818 2.421515 10.026699 29 C 9.045036 4.946595 10.946916 2.421522 8.666604 30 C 10.025977 5.209404 12.123480 2.794359 9.781388 31 C 11.256961 6.620917 13.394935 4.229802 10.860542 32 H 4.832055 4.222208 4.842527 5.693605 5.970141 33 H 3.240691 3.837331 6.111865 4.603652 3.883708 34 H 2.645459 4.506817 5.150964 5.941755 4.135716 35 H 6.340969 4.877889 5.741598 4.913151 6.511720 36 H 6.021120 5.792349 4.342330 6.410447 6.494742 37 H 6.910506 4.659005 5.957926 5.393345 7.551701 38 H 3.707490 5.653506 5.091703 5.581008 3.188975 39 H 4.605890 7.257935 3.369883 7.385684 4.197536 40 H 4.711266 8.512567 2.161110 9.970302 6.014890 41 H 5.593998 9.417496 2.143793 9.809664 5.321493 42 H 1.080347 6.925043 4.875419 8.200716 3.149627 43 H 7.618083 1.079845 9.810916 2.943216 8.516130 44 H 3.134324 8.550995 5.900629 8.600387 1.080344 45 H 9.173149 2.746515 11.342638 2.161853 9.651689 46 H 7.210080 4.023733 8.801616 2.145956 6.906241 47 H 10.885083 5.077511 13.182005 3.404453 10.989011 48 H 9.312389 5.884864 11.087682 3.404658 8.695716 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788049 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805047 6.145931 8.074119 7.524359 8.389760 33 H 5.744722 4.810682 6.817037 6.047980 6.947989 34 H 7.008004 6.345487 8.213989 7.654682 8.499794 35 H 6.208019 4.753259 7.158082 5.933563 7.041450 36 H 7.668594 6.415685 8.736038 7.653719 8.731088 37 H 6.494415 5.650601 7.607829 6.897230 7.785098 38 H 6.940098 5.166870 7.779505 6.241421 7.477369 39 H 8.778634 6.965445 9.658695 8.037791 9.330841 40 H 11.148098 10.201858 12.377751 11.529006 12.553613 41 H 11.191366 9.445595 12.119499 10.520497 11.815866 42 H 9.257156 8.434477 10.368200 9.638363 10.542285 43 H 2.931360 4.299557 4.260161 5.300619 5.284876 44 H 9.805617 8.155502 10.514852 8.989021 10.142721 45 H 1.084376 3.401791 2.132086 3.872259 3.385352 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147221 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261738 3.316131 0.000000 34 H 9.863750 2.595881 1.778730 0.000000 35 H 8.290720 3.058536 4.274433 4.726634 0.000000 36 H 10.018356 2.494293 4.741460 4.533672 1.776111 37 H 9.103984 2.475913 4.896139 4.856739 1.774528 38 H 8.643496 4.034869 2.566640 3.477958 3.475483 39 H 10.481081 4.297671 4.508466 4.620050 3.511436 40 H 13.912672 4.513625 6.141318 4.679876 6.473348 41 H 12.961119 5.788868 6.573290 6.162826 5.545002 42 H 11.821707 4.754481 3.634853 2.541869 6.739261 43 H 6.625174 5.158059 4.668456 5.281198 5.936027 44 H 11.126471 6.907392 4.773590 5.187332 7.119404 45 H 4.584069 6.830943 6.002421 7.062382 6.641860 46 H 4.598855 5.583468 4.264769 5.810347 3.948678 47 H 2.674809 8.949364 7.732848 9.072794 8.159140 48 H 2.675666 8.055523 6.498032 8.157916 6.177748 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975355 4.812360 0.000000 39 H 3.135333 4.678205 2.401709 0.000000 40 H 4.986899 6.192090 6.023737 4.948128 0.000000 41 H 4.510839 6.278290 4.741080 2.495396 4.297308 42 H 6.247511 7.042252 4.523991 5.261251 4.306561 43 H 6.831423 5.626108 6.641842 8.315991 9.351570 44 H 7.182065 8.308156 3.713303 4.573620 6.813135 45 H 7.950699 6.658871 7.493790 9.291000 11.199988 46 H 5.620703 5.092351 4.207809 5.937784 9.433587 47 H 9.705386 8.495300 8.826165 10.719891 13.288425 48 H 7.922196 7.343354 6.295842 8.002702 11.857131 41 42 43 44 45 41 H 0.000000 42 H 6.049684 0.000000 43 H 10.460687 7.595417 0.000000 44 H 5.553276 4.165320 9.357879 0.000000 45 H 11.635339 9.351908 2.297306 10.328849 0.000000 46 H 8.421698 7.814554 4.764759 7.318323 4.294074 47 H 13.172898 11.221945 4.718013 11.487180 2.455935 48 H 10.455805 9.999489 6.316584 8.894879 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833368 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6005742788 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5584354447 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3125 609. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1408 430. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000393 -0.000002824 -0.000001869 2 9 0.000000251 -0.000001901 -0.000000412 3 9 -0.000000261 0.000001554 0.000000154 4 8 -0.000000189 0.000001345 0.000000472 5 7 0.000000099 -0.000000651 0.000002595 6 7 0.000000032 -0.000000377 -0.000001310 7 7 0.000000096 0.000000472 0.000003519 8 7 0.000000038 -0.000000693 0.000004505 9 7 -0.000000273 0.000001704 -0.000000170 10 6 -0.000000082 0.000000125 0.000000139 11 6 0.000000027 -0.000000298 -0.000001482 12 6 0.000000142 -0.000001013 0.000001173 13 6 -0.000000114 0.000000464 0.000000085 14 6 -0.000000171 0.000000924 -0.000002551 15 6 0.000000133 -0.000000975 -0.000001477 16 6 0.000000156 -0.000000532 -0.000000210 17 6 -0.000000218 0.000001906 0.000000444 18 6 0.000000175 -0.000001208 -0.000001365 19 6 0.000000036 -0.000000209 -0.000000095 20 6 -0.000000316 0.000002308 0.000000356 21 6 0.000000327 -0.000001565 0.000003277 22 6 0.000000337 -0.000002605 -0.000001666 23 6 -0.000000175 0.000001236 0.000000176 24 6 0.000000088 -0.000000617 -0.000001144 25 6 -0.000000022 0.000000459 0.000004412 26 6 0.000000199 -0.000001402 -0.000001480 27 6 -0.000000127 0.000000783 -0.000000563 28 6 0.000000082 -0.000000839 -0.000001213 29 6 -0.000000229 0.000001396 -0.000000293 30 6 -0.000000081 0.000000600 -0.000000646 31 6 -0.000000112 0.000001181 -0.000000396 32 1 0.000000167 -0.000001140 -0.000001832 33 1 0.000000153 -0.000001209 0.000001307 34 1 0.000000335 -0.000002115 0.000000826 35 1 -0.000000284 0.000001769 -0.000002215 36 1 -0.000000225 0.000001409 -0.000002543 37 1 -0.000000117 0.000000569 -0.000003639 38 1 -0.000000175 0.000001468 0.000001525 39 1 -0.000000407 0.000002733 0.000000545 40 1 0.000000141 -0.000001035 -0.000000317 41 1 -0.000000498 0.000003396 0.000000593 42 1 0.000000342 -0.000002370 0.000002913 43 1 0.000000494 -0.000003515 -0.000001799 44 1 -0.000000135 0.000001324 0.000005262 45 1 0.000000337 -0.000002465 -0.000001983 46 1 -0.000000207 0.000001396 -0.000000271 47 1 0.000000197 -0.000001426 -0.000001511 48 1 -0.000000360 0.000002465 0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005262 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000050 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= 8.19D-12 DEPred=-2.44D-11 R=-3.36D-01 Trust test=-3.36D-01 RLast= 4.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-5.34983651D-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= 3.02648234D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 -0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 -0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 0.00000 0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 -0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 0.00000 0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 0.00000 0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 -0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 -0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 0.00000 0.00000 1.87569 A3 2.09721 -0.00000 0.00000 -0.00000 -0.00000 2.09721 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 -0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 0.00000 0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 -0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 -0.00000 0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95993 0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 -0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87471 0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 -0.00000 0.00000 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2.11133 A59 2.25062 -0.00000 0.00000 -0.00000 -0.00000 2.25062 A60 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 A61 2.08445 0.00000 0.00000 0.00000 0.00000 2.08445 A62 2.13027 -0.00000 0.00000 -0.00000 -0.00000 2.13027 A63 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A64 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A65 2.07764 0.00000 0.00000 0.00000 0.00000 2.07764 A66 2.00330 -0.00000 0.00000 -0.00000 -0.00000 2.00330 A67 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10725 -0.00000 0.00000 -0.00000 -0.00000 2.10725 A70 2.10143 0.00000 0.00000 -0.00000 -0.00000 2.10143 A71 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A72 2.10697 0.00000 0.00000 -0.00000 -0.00000 2.10697 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.09931 -0.00000 0.00000 0.00000 0.00000 2.09931 A75 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A76 2.09973 -0.00000 0.00000 0.00000 0.00000 2.09973 A77 2.09460 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.13876 D30 -0.91472 -0.00000 0.00000 -0.00001 -0.00001 -0.91472 D31 1.25523 -0.00000 0.00000 -0.00001 -0.00001 1.25522 D32 -2.98205 -0.00000 0.00000 -0.00001 -0.00001 -2.98205 D33 -2.98531 -0.00000 0.00000 -0.00001 -0.00001 -2.98531 D34 -0.81536 -0.00000 0.00000 -0.00001 -0.00001 -0.81537 D35 1.23055 -0.00000 0.00000 -0.00001 -0.00001 1.23054 D36 1.18118 0.00000 0.00000 -0.00001 -0.00001 1.18117 D37 -2.93206 -0.00000 0.00000 -0.00001 -0.00001 -2.93207 D38 -0.88615 0.00000 0.00000 -0.00001 -0.00001 -0.88616 D39 1.23297 -0.00000 0.00000 -0.00000 -0.00000 1.23296 D40 -0.85107 -0.00000 0.00000 -0.00000 -0.00000 -0.85107 D41 -2.95795 -0.00000 0.00000 -0.00000 -0.00000 -2.95795 D42 -2.99575 -0.00000 0.00000 -0.00000 -0.00000 -2.99575 D43 1.20341 -0.00000 0.00000 -0.00000 -0.00000 1.20340 D44 -0.90347 -0.00000 0.00000 -0.00000 -0.00000 -0.90348 D45 -0.88602 -0.00000 0.00000 -0.00000 -0.00000 -0.88602 D46 -2.97005 -0.00000 0.00000 -0.00000 -0.00000 -2.97005 D47 1.20626 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0.00000 0.00000 0.00000 0.00000 3.13442 D84 -0.00711 0.00000 0.00000 0.00000 0.00000 -0.00711 D85 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D86 -3.12311 0.00000 0.00000 0.00000 0.00000 -3.12311 D87 3.13051 0.00000 0.00000 -0.00000 -0.00000 3.13050 D88 0.00399 0.00000 0.00000 0.00000 0.00000 0.00399 D89 -2.92817 0.00000 0.00000 0.00002 0.00002 -2.92815 D90 0.21512 0.00000 0.00000 0.00003 0.00003 0.21514 D91 0.22843 0.00000 0.00000 0.00003 0.00003 0.22846 D92 -2.91146 0.00000 0.00000 0.00003 0.00003 -2.91143 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D95 -0.00150 -0.00000 0.00000 0.00000 0.00000 -0.00150 D96 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D97 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D98 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D101 -3.13027 -0.00000 0.00000 0.00000 0.00000 -3.13027 D102 0.02489 0.00000 0.00000 0.00000 0.00000 0.02489 D103 0.00963 -0.00000 0.00000 0.00000 0.00000 0.00963 D104 -3.11839 0.00000 0.00000 0.00000 0.00000 -3.11839 D105 3.13232 -0.00000 0.00000 -0.00000 -0.00000 3.13232 D106 -0.00718 0.00000 0.00000 -0.00000 -0.00000 -0.00718 D107 -0.00762 -0.00000 0.00000 -0.00000 -0.00000 -0.00762 D108 3.13607 0.00000 0.00000 0.00000 0.00000 3.13607 D109 -0.00514 0.00000 0.00000 0.00000 0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D111 3.12309 0.00000 0.00000 -0.00000 -0.00000 3.12309 D112 -0.01174 -0.00000 0.00000 -0.00000 -0.00000 -0.01174 D113 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 -0.00000 0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.046660D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758883 -1.708899 2.595362 2 9 0 -3.549895 -0.981855 1.771368 3 9 0 -6.992982 -0.952879 -1.393260 4 8 0 -0.814895 0.231185 -1.270374 5 7 0 -2.111713 2.017691 0.699426 6 7 0 1.553703 -1.055953 0.250852 7 7 0 -1.843982 2.724638 -0.423032 8 7 0 -3.651447 3.571102 0.626981 9 7 0 8.626118 1.001756 -1.667476 10 6 0 -1.512630 -0.224621 -0.138030 11 6 0 -0.879759 -1.584684 0.284824 12 6 0 -1.359968 0.815565 0.999483 13 6 0 -2.998399 -0.432619 -0.467548 14 6 0 -0.817429 -2.562702 -0.892873 15 6 0 0.487346 -1.413750 0.896255 16 6 0 -3.943221 -0.796305 0.490268 17 6 0 -3.470656 -0.255252 -1.767946 18 6 0 2.655981 -0.987373 1.076716 19 6 0 -5.286858 -0.977068 0.213090 20 6 0 -4.810292 -0.426553 -2.099263 21 6 0 -3.195472 2.528525 1.301659 22 6 0 2.413456 -1.305287 2.384415 23 6 0 -5.696584 -0.784493 -1.096936 24 6 0 3.950452 -0.574594 0.500786 25 6 0 -2.794203 3.643727 -0.420089 26 6 0 5.148900 -0.723963 1.209468 27 6 0 3.985160 -0.018183 -0.783521 28 6 0 6.353254 -0.318250 0.657512 29 6 0 5.184376 0.389007 -1.346556 30 6 0 6.374164 0.241672 -0.625167 31 6 0 7.619611 0.661841 -1.202073 32 1 0 -1.533297 -2.001980 1.055953 33 1 0 -0.304781 1.077910 1.097322 34 1 0 -1.724098 0.427691 1.949751 35 1 0 -0.155901 -2.177041 -1.669258 36 1 0 -1.812408 -2.713215 -1.318439 37 1 0 -0.436380 -3.529184 -0.554813 38 1 0 -1.006731 1.179319 -1.369377 39 1 0 -2.756419 0.018036 -2.534810 40 1 0 -5.984388 -1.255931 0.992397 41 1 0 -5.164708 -0.286467 -3.113102 42 1 0 -3.603684 2.118390 2.213965 43 1 0 3.097931 -1.312050 3.219587 44 1 0 -2.863439 4.390507 -1.197693 45 1 0 5.150326 -1.171936 2.196985 46 1 0 3.058046 0.092307 -1.333330 47 1 0 7.277067 -0.438550 1.211723 48 1 0 5.203444 0.821586 -2.340409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446699 0.000000 3 F 8.750548 4.676596 0.000000 4 O 4.602675 4.266601 6.291730 0.000000 5 N 5.071723 3.494954 6.085261 2.958624 0.000000 6 N 2.560235 5.325803 8.703996 3.095336 4.804559 7 N 5.961700 4.632885 6.401381 2.827423 1.353280 8 N 7.155693 4.695674 5.976088 4.775043 2.188404 9 N 9.349482 12.806860 15.743318 9.480727 11.042435 10 C 3.851530 2.893035 5.669235 1.405986 2.467428 11 C 2.835342 3.114939 6.370764 2.391700 3.829715 12 C 3.661868 2.936377 6.370515 2.406420 1.449229 13 C 5.012732 2.370349 4.133316 2.419268 2.855182 14 C 3.921929 4.130815 6.401513 2.819275 5.019023 15 C 1.745798 4.153513 7.836427 3.015945 4.309135 16 C 5.232020 1.352905 3.587928 3.733902 3.364037 17 C 6.248243 3.613997 3.610243 2.745408 3.619520 18 C 2.534929 6.244636 9.960143 4.363564 5.648333 19 C 6.539250 2.333515 2.343459 4.864051 4.391657 20 C 7.395920 4.108375 2.353634 4.133144 4.592311 21 C 5.938548 3.559355 5.814107 4.190498 1.340958 22 C 1.716104 6.003499 10.142785 5.112776 5.861615 23 C 7.494041 3.588090 1.340451 4.989246 4.891877 24 C 3.982462 7.618100 11.112572 5.147312 6.596154 25 C 7.097039 5.173931 6.301237 4.035602 2.088803 26 C 4.707764 8.720738 12.419818 6.529071 7.777744 27 C 4.968323 8.014560 11.034719 4.831121 6.596649 28 C 6.081624 9.987663 13.517782 7.443183 8.781461 29 C 6.286884 9.374871 12.251158 6.001830 7.750586 30 C 6.760763 10.282381 13.442377 7.217962 8.770343 31 C 8.192100 11.674800 14.702780 8.445769 10.007632 32 H 2.776647 2.370473 6.075147 3.303774 4.076694 33 H 3.337935 3.902273 7.420184 2.565763 2.075214 34 H 3.338716 2.313477 6.390840 3.351786 2.059529 35 H 4.386681 4.978511 6.951289 2.528424 5.199196 36 H 4.789366 3.945045 5.471995 3.109153 5.151974 37 H 3.829582 4.646933 7.094320 3.846515 5.928549 38 H 5.213287 4.582864 6.354687 0.972400 2.490743 39 H 6.454326 4.491387 4.493805 2.326746 3.856754 40 H 6.945962 2.570733 2.607769 5.835693 5.079375 41 H 8.348581 5.191265 2.597027 4.752314 5.400490 42 H 5.815977 3.132140 5.825127 4.845565 2.128366 43 H 2.453220 6.811752 11.101076 6.152360 6.676735 44 H 8.044330 6.176474 6.755972 4.637001 3.129602 45 H 4.442049 8.712700 12.664824 7.040965 8.071779 46 H 4.895417 7.379557 10.105403 3.875941 5.879253 47 H 6.783432 10.855021 14.514984 8.490535 9.718269 48 H 7.107694 9.837686 12.361174 6.141169 8.011417 6 7 8 9 10 6 N 0.000000 7 N 5.127500 0.000000 8 N 6.974575 2.255207 0.000000 9 N 7.611387 10.683631 12.751654 0.000000 10 C 3.200740 2.981468 4.423494 10.326539 0.000000 11 C 2.490471 4.472253 5.863570 10.043050 1.558557 12 C 3.542951 2.429482 3.603140 10.337758 1.548944 13 C 4.650406 3.361984 4.201695 11.773982 1.536020 14 C 3.033260 5.406526 6.925688 10.123535 2.553373 15 C 1.296797 4.929693 6.484664 8.868315 2.546306 16 C 5.508258 4.199758 4.379277 12.879331 2.574753 17 C 5.473650 3.651658 4.517670 12.162323 2.547829 18 C 1.379048 6.023117 7.795230 6.865112 4.408482 19 C 6.841120 5.095162 4.850950 14.178264 3.864487 20 C 6.813194 4.640987 4.975598 13.519010 3.842108 21 C 6.042130 2.199896 1.322903 12.284005 3.533338 22 C 2.313750 6.499834 7.978145 7.767718 4.790064 23 C 7.379491 5.254588 5.111329 14.444930 4.328791 24 C 2.457353 6.731556 8.659769 5.389628 5.511427 25 C 6.437502 1.321988 1.355175 11.788117 4.084863 26 C 3.735586 7.966072 9.809841 4.831766 6.814768 27 C 2.838816 6.452280 8.555130 4.833234 5.539401 28 C 4.872912 8.810302 10.734153 3.509116 7.906566 29 C 4.221541 7.463638 9.596476 3.510561 6.832786 30 C 5.068342 8.587427 10.637944 2.595271 7.915570 31 C 6.469702 9.717080 11.783293 1.159827 9.236656 32 H 3.327570 4.962343 5.977443 10.938611 2.141268 33 H 2.953616 2.718884 4.199690 9.349378 2.163696 34 H 3.978874 3.304609 3.917324 10.979110 2.197512 35 H 2.804711 5.331900 7.108635 9.339626 2.827952 36 H 4.066926 5.511170 6.830766 11.085380 2.770619 37 H 3.275117 6.411631 7.883360 10.192954 3.500308 38 H 3.765290 1.996139 4.086636 9.639096 1.934735 39 H 5.243140 3.552160 4.839656 11.457841 2.711171 40 H 7.577117 5.915348 5.373676 15.021284 4.726319 41 H 7.552836 5.227854 5.582026 13.926099 4.710898 42 H 6.366231 3.227668 2.152016 12.879461 3.923530 43 H 3.356132 7.347519 8.724729 7.732912 5.806321 44 H 7.160541 2.101074 2.149842 11.988088 4.924123 45 H 4.091038 8.424258 10.120896 5.633837 7.123530 46 H 2.468032 5.638057 7.807825 5.651741 4.735004 47 H 5.836211 9.791410 11.655541 3.490588 8.895300 48 H 4.853906 7.547461 9.735211 3.492849 7.144975 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909993 3.078114 0.000000 15 C 1.507329 2.897079 3.869496 2.494696 0.000000 16 C 3.169945 3.087171 1.393689 3.847572 4.491769 17 C 3.562864 3.641472 1.394819 3.623491 4.909772 18 C 3.672238 4.402771 5.887658 4.292496 2.217508 19 C 4.449367 4.387757 2.448824 4.869619 5.830852 20 C 4.740699 4.801023 2.438337 4.686306 6.165441 21 C 4.828557 2.528758 3.455040 6.032549 5.410086 22 C 3.915560 4.544752 6.179273 4.770779 2.436449 23 C 5.074581 5.075569 2.792874 5.197097 6.527616 24 C 4.939419 5.511969 7.017433 5.350472 3.585204 25 C 5.612332 3.474294 4.081733 6.530766 6.170851 26 C 6.159589 6.691755 8.323205 6.587707 4.722710 27 C 5.221372 5.696018 7.002977 5.436119 4.123586 28 C 7.352498 7.803606 9.419780 7.672024 5.972102 29 C 6.582598 6.965220 8.270764 6.703736 5.508378 30 C 7.535454 7.923739 9.398109 7.723677 6.301570 31 C 8.916110 9.246800 10.699510 9.037529 7.718825 32 H 1.093567 2.823436 2.632580 2.150535 2.110572 33 H 2.842562 1.091703 3.462093 4.180638 2.622263 34 H 2.744912 1.089057 2.864841 4.224335 3.064513 35 H 2.166401 4.186603 3.544984 1.090471 2.752860 36 H 2.171145 4.246145 2.707713 1.092585 3.447078 37 H 2.163945 4.705921 4.019985 1.092507 2.726524 38 H 3.223697 2.422518 2.716318 3.776985 3.753581 39 H 3.747119 3.882957 2.129605 3.621581 4.933987 40 H 5.163911 5.067190 3.424239 5.653261 6.474372 41 H 5.620681 5.709981 3.422457 5.386046 7.020785 42 H 4.985389 2.864713 3.750270 6.271226 5.563173 43 H 4.950675 5.415577 7.178691 5.814337 3.496194 44 H 6.468056 4.457379 4.879946 7.254391 7.021523 45 H 6.339452 6.911447 8.605118 6.862621 4.847036 46 H 4.575700 5.048164 6.140493 4.718303 3.721258 47 H 8.288943 8.730189 10.411781 8.629149 6.866647 48 H 7.048925 7.364326 8.505932 7.056889 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627963 6.794393 0.000000 19 C 1.383786 2.782825 7.989659 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503138 4.153025 6.830201 4.224696 4.786063 22 C 6.652383 7.277874 1.367467 8.007323 8.547402 23 C 2.365087 2.384347 8.633149 1.386047 1.385025 24 C 7.896793 7.766722 1.475716 9.250549 9.139629 25 C 4.675776 4.180472 7.306984 5.288288 4.842667 26 C 9.120808 9.131343 2.510309 10.486271 10.498650 27 C 8.067666 7.524259 2.483249 9.374594 8.902692 28 C 10.308924 10.119092 3.780646 11.667209 11.499405 29 C 9.385730 8.689201 3.762904 10.674521 10.056098 30 C 10.429287 9.923374 4.269876 11.754465 11.300954 31 C 11.776642 11.142499 5.705296 13.086850 12.509678 32 H 2.753432 3.844324 4.310442 3.981217 4.814152 33 H 4.137565 4.473236 3.609977 5.461308 5.725486 34 H 2.924511 4.163910 4.685050 4.205068 5.162252 35 H 4.573158 3.832833 4.106380 5.595524 4.991239 36 H 3.389149 2.998904 5.355539 4.175116 3.850431 37 H 4.567139 4.625705 4.322659 5.534448 5.580569 38 H 3.998043 2.878850 4.908502 5.047148 4.192689 39 H 3.350037 1.083006 6.583923 3.865787 2.146103 40 H 2.151686 3.865191 8.644953 1.082420 3.409506 41 H 3.838781 2.163385 8.899945 3.399324 1.083099 42 H 3.403214 4.637616 7.079725 4.051966 5.151366 43 H 7.569214 8.314965 2.211930 8.913806 9.571535 44 H 5.560411 4.719850 8.034832 6.055917 5.273248 45 H 9.259945 9.533222 2.740589 10.625848 10.873236 46 H 7.289231 6.552376 2.671270 8.554087 7.922539 47 H 11.249149 11.154620 4.655520 12.615050 12.532638 48 H 9.710396 8.759412 4.630188 10.945408 10.094103 21 22 23 24 25 21 C 0.000000 22 C 6.879720 0.000000 23 C 4.794258 8.841028 0.000000 24 C 7.831665 2.538568 9.780700 0.000000 25 C 2.090242 7.712178 5.337703 8.008284 0.000000 26 C 8.956322 3.033330 11.088178 1.400292 9.210051 27 C 7.899061 3.763338 9.717079 1.400087 7.713716 28 C 9.984849 4.413439 12.185814 2.421515 10.026687 29 C 9.045023 4.946593 10.946904 2.421522 8.666560 30 C 10.025981 5.209403 12.123471 2.794359 9.781359 31 C 11.256962 6.620917 13.394924 4.229802 10.860509 32 H 4.832046 4.222209 4.842537 5.693606 5.970142 33 H 3.240699 3.837323 6.111861 4.603655 3.883706 34 H 2.645462 4.506828 5.150955 5.941767 4.135717 35 H 6.340953 4.877891 5.741595 4.913152 6.511712 36 H 6.021097 5.792350 4.342333 6.410447 6.494741 37 H 6.910493 4.659007 5.957934 5.393346 7.551697 38 H 3.707476 5.653486 5.091710 5.580984 3.188966 39 H 4.605846 7.257931 3.369883 7.385674 4.197511 40 H 4.711242 8.512575 2.161110 9.970304 6.014902 41 H 5.593942 9.417498 2.143793 9.809656 5.321469 42 H 1.080347 6.925069 4.875348 8.200739 3.149627 43 H 7.618096 1.079845 9.810922 2.943215 8.516115 44 H 3.134324 8.550976 5.900635 8.600359 1.080344 45 H 9.173187 2.746520 11.342641 2.161853 9.651695 46 H 7.210049 4.023729 8.801603 2.145956 6.906186 47 H 10.885113 5.077514 13.182003 3.404453 10.989006 48 H 9.312362 5.884861 11.087666 3.404658 8.695658 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805046 6.145932 8.074118 7.524360 8.389761 33 H 5.744733 4.810674 6.817047 6.047973 6.947991 34 H 7.008025 6.345487 8.214008 7.654682 8.499803 35 H 6.208012 4.753270 7.158077 5.933573 7.041452 36 H 7.668588 6.415694 8.736033 7.653728 8.731091 37 H 6.494405 5.650615 7.607822 6.897244 7.785102 38 H 6.940080 5.166837 7.779484 6.241388 7.477342 39 H 8.778624 6.965429 9.658683 8.037773 9.330825 40 H 11.148103 10.201852 12.377755 11.528999 12.553611 41 H 11.191359 9.445581 12.119488 10.520480 11.815850 42 H 9.257197 8.434477 10.368239 9.638365 10.542305 43 H 2.931364 4.299552 4.260164 5.300614 5.284874 44 H 9.805600 8.155451 10.514828 8.988965 10.142678 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261739 3.316125 0.000000 34 H 9.863758 2.595878 1.778730 0.000000 35 H 8.290723 3.058536 4.274439 4.726637 0.000000 36 H 10.018359 2.494293 4.741462 4.533669 1.776111 37 H 9.103989 2.475913 4.896140 4.856740 1.774528 38 H 8.643469 4.034869 2.566636 3.477956 3.475484 39 H 10.481062 4.297682 4.508463 4.620042 3.511444 40 H 13.912668 4.513629 6.141316 4.679870 6.473339 41 H 12.961101 5.788882 6.573285 6.162816 5.545007 42 H 11.821726 4.754466 3.634866 2.541872 6.739239 43 H 6.625172 5.158061 4.668444 5.281207 5.936029 44 H 11.126424 6.907394 4.773586 5.187332 7.119397 45 H 4.584070 6.830940 6.002438 7.062410 6.641846 46 H 4.598855 5.583470 4.264749 5.810336 3.948701 47 H 2.674809 8.949362 7.732862 9.072818 8.159130 48 H 2.675666 8.055525 6.498019 8.157908 6.177765 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975366 4.812361 0.000000 39 H 3.135355 4.678220 2.401712 0.000000 40 H 4.986889 6.192087 6.023745 4.948128 0.000000 41 H 4.510858 6.278307 4.741084 2.495396 4.297308 42 H 6.247475 7.042233 4.523976 5.261198 4.306509 43 H 6.831426 5.626112 6.641820 8.315987 9.351580 44 H 7.182069 8.308154 3.713296 4.573602 6.813156 45 H 7.950687 6.658851 7.493777 9.290993 11.199998 46 H 5.620720 5.092377 4.207767 5.937767 9.433577 47 H 9.705378 8.495288 8.826147 10.719879 13.288431 48 H 7.922210 7.343376 6.295804 8.002681 11.857119 41 42 43 44 45 41 H 0.000000 42 H 6.049609 0.000000 43 H 10.460688 7.595449 0.000000 44 H 5.553262 4.165320 9.357855 0.000000 45 H 11.635335 9.351964 2.297318 10.328845 0.000000 46 H 8.421683 7.814535 4.764752 7.318258 4.294074 47 H 13.172889 11.221994 4.718018 11.487163 2.455936 48 H 10.455784 9.999476 6.316577 8.894807 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833371 0.0627954 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6016302769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5594913724 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3032 1638. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2866 1257. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000406 -0.000002903 -0.000001804 2 9 0.000000308 -0.000001919 -0.000000340 3 9 -0.000000095 0.000001525 0.000000194 4 8 -0.000000185 0.000001347 0.000000446 5 7 0.000000137 -0.000000781 0.000002626 6 7 0.000000082 -0.000000251 -0.000001307 7 7 -0.000000074 0.000000515 0.000002807 8 7 0.000000375 -0.000000698 0.000004710 9 7 -0.000000204 0.000001646 -0.000000149 10 6 0.000000222 0.000000109 -0.000000066 11 6 0.000000076 -0.000000469 -0.000001575 12 6 0.000000225 -0.000001296 0.000001313 13 6 0.000000138 0.000000596 0.000000156 14 6 -0.000000182 0.000000961 -0.000002528 15 6 0.000000145 -0.000000845 -0.000001422 16 6 -0.000000173 -0.000000578 0.000000097 17 6 -0.000000482 0.000001942 0.000000072 18 6 0.000000110 -0.000001234 -0.000001435 19 6 -0.000000047 -0.000000188 -0.000000221 20 6 -0.000000359 0.000002263 0.000000477 21 6 -0.000000136 -0.000001018 0.000003466 22 6 0.000000370 -0.000002594 -0.000001704 23 6 -0.000000162 0.000001264 0.000000058 24 6 0.000000113 -0.000000588 -0.000001051 25 6 -0.000000076 0.000000344 0.000004559 26 6 0.000000148 -0.000001371 -0.000001463 27 6 -0.000000109 0.000000768 -0.000000561 28 6 0.000000083 -0.000000760 -0.000001164 29 6 -0.000000200 0.000001347 -0.000000358 30 6 -0.000000125 0.000000569 -0.000000647 31 6 -0.000000215 0.000001237 -0.000000415 32 1 0.000000089 -0.000001142 -0.000001808 33 1 0.000000217 -0.000001147 0.000001281 34 1 0.000000276 -0.000002144 0.000000948 35 1 -0.000000279 0.000001791 -0.000002227 36 1 -0.000000257 0.000001417 -0.000002560 37 1 -0.000000133 0.000000599 -0.000003627 38 1 -0.000000224 0.000001442 0.000001580 39 1 -0.000000374 0.000002704 0.000000532 40 1 0.000000170 -0.000001027 -0.000000320 41 1 -0.000000440 0.000003350 0.000000632 42 1 0.000000474 -0.000002358 0.000002912 43 1 0.000000508 -0.000003580 -0.000001805 44 1 -0.000000134 0.000001238 0.000005299 45 1 0.000000329 -0.000002412 -0.000001967 46 1 -0.000000192 0.000001328 -0.000000315 47 1 0.000000201 -0.000001376 -0.000001478 48 1 -0.000000349 0.000002377 0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005299 RMS 0.000001449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000433 RMS 0.000000107 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= -3.00D-11 DEPred=-2.05D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 9.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-2.11542267D-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= 3.02648247D-03 Quartic linear search produced a step of -0.22511. Iteration 1 RMS(Cart)= 0.00000761 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 -0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 -0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 0.00000 -0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 -0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 -0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 -0.00000 0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 0.00000 0.00000 -0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 0.00000 -0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 -0.00000 -0.00000 0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 0.00000 -0.00000 0.00000 0.00000 2.04757 R47 2.64509 0.00000 -0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 -0.00000 0.00000 0.00000 2.04846 R49 2.64407 0.00000 -0.00000 0.00000 0.00000 2.64407 R50 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R51 2.71260 0.00000 -0.00000 0.00000 0.00000 2.71260 A1 1.56136 -0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 -0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 0.00000 0.00000 -0.00000 0.00000 2.09721 A4 1.91070 -0.00000 -0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 -0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 -0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 0.00000 -0.00000 0.00000 0.00000 1.79082 A9 1.87538 0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 -0.00000 -0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 -0.00000 -0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 -0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 -0.00000 -0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A15 1.94445 0.00000 -0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 -0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 0.00000 -0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 -0.00000 -0.00000 0.00000 0.00000 1.89944 A20 1.87472 -0.00000 -0.00000 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2.08228 0.00000 -0.00000 -0.00000 -0.00000 2.08228 A40 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 A41 2.15878 -0.00000 -0.00000 -0.00000 -0.00000 2.15878 A42 2.13251 0.00000 0.00000 -0.00000 -0.00000 2.13251 A43 2.05890 -0.00000 -0.00000 -0.00000 -0.00000 2.05890 A44 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A45 2.00355 0.00000 -0.00000 0.00000 0.00000 2.00355 A46 2.07296 0.00000 0.00000 0.00000 0.00000 2.07296 A47 2.20659 -0.00000 0.00000 -0.00000 -0.00000 2.20659 A48 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 A49 2.11199 -0.00000 -0.00000 -0.00000 -0.00000 2.11199 A50 2.12443 -0.00000 -0.00000 0.00000 0.00000 2.12443 A51 2.06676 0.00000 -0.00000 0.00000 0.00000 2.06676 A52 2.12037 -0.00000 -0.00000 -0.00000 -0.00000 2.12037 A53 2.09606 0.00000 0.00000 0.00000 0.00000 2.09606 A54 1.92810 -0.00000 0.00000 -0.00000 -0.00000 1.92810 A55 2.14125 -0.00000 -0.00000 -0.00000 -0.00000 2.14125 A56 2.21382 0.00000 0.00000 0.00000 0.00000 2.21383 A57 1.92114 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.402432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758880 -1.708898 2.595357 2 9 0 -3.549891 -0.981853 1.771370 3 9 0 -6.992985 -0.952886 -1.393249 4 8 0 -0.814900 0.231185 -1.270382 5 7 0 -2.111709 2.017693 0.699425 6 7 0 1.553703 -1.055955 0.250847 7 7 0 -1.843987 2.724638 -0.423037 8 7 0 -3.651442 3.571105 0.626990 9 7 0 8.626124 1.001753 -1.667464 10 6 0 -1.512631 -0.224621 -0.138035 11 6 0 -0.879759 -1.584684 0.284816 12 6 0 -1.359963 0.815565 0.999477 13 6 0 -2.998401 -0.432619 -0.467549 14 6 0 -0.817430 -2.562700 -0.892883 15 6 0 0.487345 -1.413751 0.896249 16 6 0 -3.943221 -0.796305 0.490271 17 6 0 -3.470662 -0.255254 -1.767945 18 6 0 2.655979 -0.987373 1.076713 19 6 0 -5.286858 -0.977069 0.213096 20 6 0 -4.810299 -0.426557 -2.099259 21 6 0 -3.195463 2.528528 1.301666 22 6 0 2.413452 -1.305284 2.384413 23 6 0 -5.696588 -0.784497 -1.096929 24 6 0 3.950452 -0.574593 0.500786 25 6 0 -2.794206 3.643727 -0.420087 26 6 0 5.148897 -0.723958 1.209473 27 6 0 3.985163 -0.018187 -0.783523 28 6 0 6.353253 -0.318244 0.657520 29 6 0 5.184381 0.389001 -1.346555 30 6 0 6.374167 0.241672 -0.625161 31 6 0 7.619615 0.661839 -1.202064 32 1 0 -1.533297 -2.001982 1.055945 33 1 0 -0.304776 1.077909 1.097308 34 1 0 -1.724087 0.427692 1.949748 35 1 0 -0.155903 -2.177037 -1.669268 36 1 0 -1.812409 -2.713213 -1.318448 37 1 0 -0.436379 -3.529183 -0.554825 38 1 0 -1.006734 1.179320 -1.369383 39 1 0 -2.756427 0.018034 -2.534812 40 1 0 -5.984386 -1.255932 0.992405 41 1 0 -5.164717 -0.286473 -3.113097 42 1 0 -3.603667 2.118395 2.213976 43 1 0 3.097926 -1.312047 3.219586 44 1 0 -2.863448 4.390506 -1.197692 45 1 0 5.150321 -1.171927 2.196992 46 1 0 3.058052 0.092299 -1.333335 47 1 0 7.277063 -0.438540 1.211735 48 1 0 5.203453 0.821575 -2.340411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446690 0.000000 3 F 8.750539 4.676596 0.000000 4 O 4.602677 4.266602 6.291730 0.000000 5 N 5.071717 3.494954 6.085267 2.958626 0.000000 6 N 2.560235 5.325801 8.703997 3.095342 4.804558 7 N 5.961698 4.632883 6.401381 2.827423 1.353280 8 N 7.155685 4.695673 5.976100 4.775045 2.188404 9 N 9.349482 12.806858 15.743329 9.480738 11.042435 10 C 3.851528 2.893036 5.669234 1.405986 2.467429 11 C 2.835342 3.114940 6.370762 2.391700 3.829716 12 C 3.661862 2.936378 6.370518 2.406419 1.449229 13 C 5.012727 2.370349 4.133316 2.419267 2.855184 14 C 3.921931 4.130819 6.401512 2.819273 5.019024 15 C 1.745798 4.153510 7.836424 3.015948 4.309133 16 C 5.232013 1.352905 3.587928 3.733902 3.364040 17 C 6.248240 3.613997 3.610243 2.745408 3.619524 18 C 2.534929 6.244630 9.960142 4.363569 5.648329 19 C 6.539242 2.333515 2.343459 4.864051 4.391661 20 C 7.395915 4.108375 2.353634 4.133144 4.592317 21 C 5.938538 3.559356 5.814119 4.190500 1.340958 22 C 1.716103 6.003490 10.142780 5.112779 5.861608 23 C 7.494034 3.588090 1.340451 4.989246 4.891882 24 C 3.982462 7.618096 11.112574 5.147319 6.596150 25 C 7.097035 5.173928 6.301241 4.035604 2.088803 26 C 4.707763 8.720731 12.419818 6.529077 7.777737 27 C 4.968323 8.014560 11.034726 4.831130 6.596650 28 C 6.081623 9.987657 13.517784 7.443191 8.781454 29 C 6.286885 9.374871 12.251167 6.001840 7.750587 30 C 6.760762 10.282378 13.442384 7.217970 8.770340 31 C 8.192099 11.674798 14.702788 8.445778 10.007631 32 H 2.776646 2.370474 6.075142 3.303774 4.076696 33 H 3.337935 3.902275 7.420185 2.565760 2.075213 34 H 3.338705 2.313481 6.390846 3.351786 2.059529 35 H 4.386684 4.978514 6.951290 2.528422 5.199196 36 H 4.789367 3.945051 5.471995 3.109150 5.151977 37 H 3.829585 4.646938 7.094318 3.846513 5.928550 38 H 5.213286 4.582864 6.354689 0.972400 2.490744 39 H 6.454324 4.491387 4.493804 2.326746 3.856759 40 H 6.945953 2.570733 2.607769 5.835693 5.079378 41 H 8.348577 5.191265 2.597027 4.752313 5.400497 42 H 5.815964 3.132144 5.825145 4.845568 2.128366 43 H 2.453220 6.811742 11.101069 6.152363 6.676726 44 H 8.044327 6.176469 6.755972 4.637002 3.129602 45 H 4.442048 8.712690 12.664821 7.040970 8.071769 46 H 4.895419 7.379560 10.105412 3.875952 5.879259 47 H 6.783431 10.855014 14.514985 8.490542 9.718260 48 H 7.107694 9.837689 12.361186 6.141180 8.011422 6 7 8 9 10 6 N 0.000000 7 N 5.127503 0.000000 8 N 6.974575 2.255207 0.000000 9 N 7.611388 10.683640 12.751656 0.000000 10 C 3.200742 2.981468 4.423496 10.326544 0.000000 11 C 2.490471 4.472253 5.863571 10.043051 1.558557 12 C 3.542948 2.429482 3.603141 10.337755 1.548945 13 C 4.650408 3.361982 4.201700 11.773989 1.536020 14 C 3.033261 5.406525 6.925691 10.123538 2.553372 15 C 1.296797 4.929694 6.484662 8.868315 2.546306 16 C 5.508258 4.199756 4.379280 12.879335 2.574754 17 C 5.473654 3.651658 4.517678 12.162335 2.547829 18 C 1.379048 6.023119 7.795225 6.865112 4.408482 19 C 6.841120 5.095161 4.850956 14.178270 3.864487 20 C 6.813197 4.640986 4.975608 13.519023 3.842107 21 C 6.042128 2.199897 1.322902 12.284002 3.533340 22 C 2.313750 6.499833 7.978135 7.767717 4.790063 23 C 7.379492 5.254588 5.111338 14.444940 4.328791 24 C 2.457353 6.731559 8.659765 5.389628 5.511429 25 C 6.437505 1.321988 1.355175 11.788127 4.084863 26 C 3.735586 7.966073 9.809832 4.831765 6.814768 27 C 2.838817 6.452288 8.555133 4.833234 5.539405 28 C 4.872913 8.810304 10.734145 3.509115 7.906567 29 C 4.221542 7.463648 9.596480 3.510562 6.832790 30 C 5.068343 8.587434 10.637943 2.595271 7.915573 31 C 6.469703 9.717087 11.783293 1.159827 9.236660 32 H 3.327570 4.962343 5.977444 10.938612 2.141267 33 H 2.953611 2.718884 4.199690 9.349371 2.163694 34 H 3.978867 3.304609 3.917324 10.979100 2.197514 35 H 2.804713 5.331897 7.108637 9.339631 2.827951 36 H 4.066928 5.511169 6.830771 11.085385 2.770619 37 H 3.275117 6.411630 7.883362 10.192954 3.500308 38 H 3.765294 1.996138 4.086639 9.639105 1.934735 39 H 5.243145 3.552161 4.839665 11.457856 2.711171 40 H 7.577116 5.915346 5.373681 15.021287 4.726319 41 H 7.552840 5.227855 5.582039 13.926116 4.710897 42 H 6.366226 3.227668 2.152016 12.879451 3.923533 43 H 3.356132 7.347518 8.724717 7.732911 5.806320 44 H 7.160546 2.101074 2.149841 11.988103 4.924123 45 H 4.091038 8.424257 10.120883 5.633837 7.123529 46 H 2.468032 5.638070 7.807834 5.651742 4.735010 47 H 5.836211 9.791411 11.655531 3.490587 8.895300 48 H 4.853906 7.547474 9.735221 3.492850 7.144981 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526253 2.528756 0.000000 14 C 1.532115 3.909993 3.078115 0.000000 15 C 1.507330 2.897076 3.869495 2.494697 0.000000 16 C 3.169945 3.087173 1.393689 3.847575 4.491767 17 C 3.562863 3.641474 1.394819 3.623490 4.909772 18 C 3.672238 4.402765 5.887658 4.292498 2.217508 19 C 4.449366 4.387760 2.448824 4.869621 5.830850 20 C 4.740698 4.801026 2.438337 4.686305 6.165440 21 C 4.828559 2.528759 3.455046 6.032552 5.410083 22 C 3.915560 4.544745 6.179270 4.770782 2.436449 23 C 5.074579 5.075572 2.792874 5.197098 6.527614 24 C 4.939420 5.511963 7.017435 5.350474 3.585204 25 C 5.612333 3.474294 4.081733 6.530767 6.170851 26 C 6.159589 6.691747 8.323205 6.587710 4.722710 27 C 5.221373 5.696016 7.002983 5.436121 4.123586 28 C 7.352499 7.803599 9.419782 7.672028 5.972102 29 C 6.582599 6.965218 8.270770 6.703737 5.508379 30 C 7.535455 7.923734 9.398114 7.723680 6.301570 31 C 8.916112 9.246796 10.699515 9.037532 7.718826 32 H 1.093567 2.823438 2.632577 2.150535 2.110572 33 H 2.842561 1.091703 3.462093 4.180635 2.622261 34 H 2.744913 1.089058 2.864845 4.224337 3.064507 35 H 2.166401 4.186600 3.544985 1.090471 2.752862 36 H 2.171145 4.246146 2.707715 1.092585 3.447079 37 H 2.163945 4.705921 4.019986 1.092507 2.726524 38 H 3.223696 2.422516 2.716319 3.776983 3.753582 39 H 3.747118 3.882959 2.129605 3.621578 4.933989 40 H 5.163911 5.067192 3.424239 5.653263 6.474369 41 H 5.620679 5.709983 3.422457 5.386044 7.020785 42 H 4.985391 2.864713 3.750279 6.271231 5.563168 43 H 4.950675 5.415569 7.178688 5.814339 3.496194 44 H 6.468057 4.457379 4.879945 7.254390 7.021524 45 H 6.339452 6.911437 8.605116 6.862625 4.847036 46 H 4.575701 5.048166 6.140501 4.718302 3.721259 47 H 8.288943 8.730181 10.411782 8.629154 6.866647 48 H 7.048927 7.364327 8.505940 7.056889 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627961 6.794396 0.000000 19 C 1.383786 2.782825 7.989656 0.000000 20 C 2.755758 1.390590 8.133057 2.424285 0.000000 21 C 3.503144 4.153033 6.830193 4.224704 4.786074 22 C 6.652377 7.277873 1.367467 8.007316 8.547400 23 C 2.365087 2.384346 8.633149 1.386047 1.385025 24 C 7.896792 7.766727 1.475716 9.250549 9.139634 25 C 4.675775 4.180474 7.306984 5.288288 4.842670 26 C 9.120805 9.131347 2.510309 10.486268 10.498654 27 C 8.067669 7.524268 2.483250 9.374598 8.902701 28 C 10.308922 10.119098 3.780646 11.667208 11.499411 29 C 9.385734 8.689212 3.762905 10.674527 10.056109 30 C 10.429289 9.923383 4.269876 11.754468 11.300963 31 C 11.776644 11.142510 5.705296 13.086854 12.509690 32 H 2.753430 3.844320 4.310441 3.981214 4.814147 33 H 4.137566 4.473235 3.609970 5.461310 5.725486 34 H 2.924517 4.163915 4.685038 4.205075 5.162257 35 H 4.573161 3.832833 4.106384 5.595527 4.991240 36 H 3.389153 2.998903 5.355541 4.175120 3.850430 37 H 4.567142 4.625705 4.322661 5.534450 5.580568 38 H 3.998044 2.878852 4.908504 5.047149 4.192691 39 H 3.350037 1.083006 6.583927 3.865787 2.146103 40 H 2.151686 3.865191 8.644949 1.082420 3.409506 41 H 3.838781 2.163384 8.899948 3.399324 1.083099 42 H 3.403224 4.637628 7.079713 4.051981 5.151381 43 H 7.569207 8.314964 2.211930 8.913798 9.571532 44 H 5.560408 4.719850 8.034835 6.055915 5.273248 45 H 9.259940 9.533224 2.740588 10.625842 10.873237 46 H 7.289236 6.552387 2.671271 8.554094 7.922549 47 H 11.249146 11.154626 4.655520 12.615047 12.532643 48 H 9.710403 8.759426 4.630188 10.945416 10.094117 21 22 23 24 25 21 C 0.000000 22 C 6.879708 0.000000 23 C 4.794268 8.841024 0.000000 24 C 7.831658 2.538568 9.780702 0.000000 25 C 2.090241 7.712175 5.337705 8.008286 0.000000 26 C 8.956311 3.033328 11.088178 1.400292 9.210050 27 C 7.899060 3.763338 9.717086 1.400087 7.713724 28 C 9.984839 4.413438 12.185817 2.421514 10.026687 29 C 9.045023 4.946592 10.946913 2.421522 8.666570 30 C 10.025976 5.209402 12.123477 2.794359 9.781365 31 C 11.256958 6.620916 13.394932 4.229802 10.860517 32 H 4.832048 4.222208 4.842533 5.693605 5.970142 33 H 3.240699 3.837319 6.111863 4.603647 3.883706 34 H 2.645462 4.506814 5.150961 5.941755 4.135717 35 H 6.340955 4.877895 5.741596 4.913157 6.511711 36 H 6.021103 5.792352 4.342334 6.410450 6.494742 37 H 6.910496 4.659010 5.957934 5.393347 7.551698 38 H 3.707478 5.653487 5.091712 5.580989 3.188968 39 H 4.605854 7.257933 3.369882 7.385681 4.197516 40 H 4.711249 8.512567 2.161110 9.970302 6.014902 41 H 5.593954 9.417496 2.143793 9.809662 5.321475 42 H 1.080347 6.925053 4.875365 8.200727 3.149627 43 H 7.618082 1.079845 9.810916 2.943214 8.516110 44 H 3.134324 8.550975 5.900635 8.600365 1.080344 45 H 9.173172 2.746518 11.342638 2.161853 9.651691 46 H 7.210055 4.023730 8.801612 2.145956 6.906199 47 H 10.885099 5.077512 13.182004 3.404453 10.989004 48 H 9.312368 5.884861 11.087677 3.404658 8.695673 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805045 6.145933 8.074118 7.524361 8.389761 33 H 5.744724 4.810668 6.817038 6.047967 6.947983 34 H 7.008010 6.345480 8.213993 7.654675 8.499793 35 H 6.208018 4.753273 7.158083 5.933576 7.041457 36 H 7.668592 6.415696 8.736038 7.653731 8.731094 37 H 6.494408 5.650613 7.607825 6.897242 7.785103 38 H 6.940084 5.166846 7.779489 6.241397 7.477349 39 H 8.778632 6.965441 9.658692 8.037786 9.330837 40 H 11.148099 10.201855 12.377751 11.529003 12.553612 41 H 11.191365 9.445592 12.119496 10.520493 11.815862 42 H 9.257179 8.434472 10.368221 9.638360 10.542294 43 H 2.931362 4.299552 4.260161 5.300614 5.284873 44 H 9.805603 8.155463 10.514833 8.988980 10.142689 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872121 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261731 3.316128 0.000000 34 H 9.863748 2.595882 1.778730 0.000000 35 H 8.290728 3.058536 4.274433 4.726636 0.000000 36 H 10.018363 2.494292 4.741460 4.533673 1.776111 37 H 9.103989 2.475914 4.896137 4.856741 1.774528 38 H 8.643477 4.034868 2.566631 3.477955 3.475482 39 H 10.481076 4.297679 4.508461 4.620046 3.511442 40 H 13.912670 4.513626 6.141319 4.679877 6.473341 41 H 12.961115 5.788877 6.573285 6.162822 5.545006 42 H 11.821715 4.754469 3.634865 2.541872 6.739243 43 H 6.625171 5.158060 4.668440 5.281192 5.936034 44 H 11.126437 6.907394 4.773586 5.187333 7.119396 45 H 4.584070 6.830939 6.002428 7.062392 6.641854 46 H 4.598856 5.583472 4.264747 5.810333 3.948701 47 H 2.674809 8.949362 7.732852 9.072801 8.159138 48 H 2.675666 8.055526 6.498015 8.157905 6.177766 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975364 4.812360 0.000000 39 H 3.135351 4.678217 2.401715 0.000000 40 H 4.986893 6.192089 6.023746 4.948128 0.000000 41 H 4.510854 6.278304 4.741087 2.495396 4.297308 42 H 6.247485 7.042237 4.523978 5.261209 4.306523 43 H 6.831427 5.626116 6.641820 8.315988 9.351570 44 H 7.182068 8.308154 3.713298 4.573605 6.813153 45 H 7.950691 6.658856 7.493779 9.290998 11.199990 46 H 5.620721 5.092372 4.207778 5.937779 9.433582 47 H 9.705383 8.495293 8.826151 10.719888 13.288426 48 H 7.922212 7.343372 6.295816 8.002697 11.857126 41 42 43 44 45 41 H 0.000000 42 H 6.049626 0.000000 43 H 10.460686 7.595429 0.000000 44 H 5.553265 4.165320 9.357854 0.000000 45 H 11.635338 9.351941 2.297315 10.328844 0.000000 46 H 8.421695 7.814536 4.764753 7.318274 4.294074 47 H 13.172896 11.221974 4.718015 11.487166 2.455936 48 H 10.455800 9.999477 6.316577 8.894828 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833374 0.0627953 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6014423631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5593034708 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3367 3148. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2439 949. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000419 -0.000002805 -0.000001877 2 9 0.000000269 -0.000001917 -0.000000515 3 9 -0.000000298 0.000001568 0.000000150 4 8 -0.000000122 0.000001425 0.000000523 5 7 -0.000000146 -0.000000974 0.000002312 6 7 -0.000000016 -0.000000180 -0.000001300 7 7 -0.000000038 0.000000390 0.000003716 8 7 -0.000000201 -0.000000620 0.000004421 9 7 -0.000000210 0.000001732 -0.000000220 10 6 -0.000000111 0.000000171 0.000000142 11 6 0.000000038 -0.000000395 -0.000001440 12 6 0.000000278 -0.000000873 0.000001287 13 6 -0.000000160 0.000000583 0.000000109 14 6 -0.000000141 0.000000972 -0.000002514 15 6 0.000000045 -0.000001031 -0.000001485 16 6 0.000000176 -0.000000409 -0.000000195 17 6 -0.000000158 0.000001796 0.000000484 18 6 0.000000192 -0.000001230 -0.000001371 19 6 0.000000101 -0.000000225 -0.000000068 20 6 -0.000000313 0.000002319 0.000000352 21 6 0.000000710 -0.000001524 0.000003420 22 6 0.000000368 -0.000002692 -0.000001678 23 6 -0.000000181 0.000001185 0.000000174 24 6 0.000000079 -0.000000627 -0.000001154 25 6 0.000000158 0.000000524 0.000004341 26 6 0.000000206 -0.000001314 -0.000001425 27 6 -0.000000089 0.000000679 -0.000000578 28 6 0.000000156 -0.000000853 -0.000001308 29 6 -0.000000161 0.000001449 -0.000000281 30 6 -0.000000056 0.000000584 -0.000000638 31 6 -0.000000316 0.000001113 -0.000000293 32 1 0.000000147 -0.000001159 -0.000001856 33 1 0.000000142 -0.000001196 0.000001423 34 1 0.000000274 -0.000002159 0.000000715 35 1 -0.000000273 0.000001754 -0.000002233 36 1 -0.000000211 0.000001434 -0.000002537 37 1 -0.000000131 0.000000570 -0.000003628 38 1 -0.000000233 0.000001435 0.000001424 39 1 -0.000000403 0.000002761 0.000000568 40 1 0.000000125 -0.000001034 -0.000000315 41 1 -0.000000502 0.000003401 0.000000576 42 1 0.000000298 -0.000002431 0.000002895 43 1 0.000000491 -0.000003545 -0.000001804 44 1 -0.000000138 0.000001354 0.000005264 45 1 0.000000344 -0.000002476 -0.000001994 46 1 -0.000000211 0.000001437 -0.000000260 47 1 0.000000172 -0.000001444 -0.000001532 48 1 -0.000000368 0.000002477 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005264 RMS 0.000001455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000558 RMS 0.000000108 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= 2.00D-11 DEPred=-1.40D-11 R=-1.43D+00 Trust test=-1.43D+00 RLast= 2.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.52813056D-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= 3.02648244D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.203652D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758888 -1.708895 2.595371 2 9 0 -3.549900 -0.981864 1.771367 3 9 0 -6.992978 -0.952868 -1.393269 4 8 0 -0.814889 0.231181 -1.270364 5 7 0 -2.111713 2.017690 0.699427 6 7 0 1.553702 -1.055957 0.250856 7 7 0 -1.843962 2.724642 -0.423023 8 7 0 -3.651453 3.571092 0.626955 9 7 0 8.626108 1.001769 -1.667487 10 6 0 -1.512628 -0.224624 -0.138022 11 6 0 -0.879759 -1.584687 0.284835 12 6 0 -1.359971 0.815562 0.999491 13 6 0 -2.998397 -0.432621 -0.467545 14 6 0 -0.817432 -2.562708 -0.892860 15 6 0 0.487347 -1.413752 0.896263 16 6 0 -3.943222 -0.796309 0.490267 17 6 0 -3.470650 -0.255249 -1.767944 18 6 0 2.655982 -0.987375 1.076718 19 6 0 -5.286859 -0.977067 0.213085 20 6 0 -4.810286 -0.426545 -2.099265 21 6 0 -3.195487 2.528515 1.301639 22 6 0 2.413460 -1.305284 2.384419 23 6 0 -5.696581 -0.784487 -1.096941 24 6 0 3.950452 -0.574595 0.500784 25 6 0 -2.794187 3.643726 -0.420097 26 6 0 5.148903 -0.723976 1.209458 27 6 0 3.985153 -0.018169 -0.783517 28 6 0 6.353255 -0.318261 0.657499 29 6 0 5.184367 0.389023 -1.346554 30 6 0 6.374159 0.241676 -0.625174 31 6 0 7.619603 0.661849 -1.202082 32 1 0 -1.533297 -2.001980 1.055966 33 1 0 -0.304785 1.077906 1.097337 34 1 0 -1.724109 0.427690 1.949757 35 1 0 -0.155905 -2.177049 -1.669247 36 1 0 -1.812412 -2.713222 -1.318423 37 1 0 -0.436382 -3.529189 -0.554798 38 1 0 -1.006718 1.179317 -1.369365 39 1 0 -2.756410 0.018042 -2.534805 40 1 0 -5.984392 -1.255932 0.992389 41 1 0 -5.164699 -0.286454 -3.113104 42 1 0 -3.603715 2.118375 2.213935 43 1 0 3.097938 -1.312044 3.219589 44 1 0 -2.863410 4.390509 -1.197699 45 1 0 5.150334 -1.171962 2.196969 46 1 0 3.058036 0.092330 -1.333318 47 1 0 7.277071 -0.438570 1.211702 48 1 0 5.203431 0.821614 -2.340402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446708 0.000000 3 F 8.750557 4.676596 0.000000 4 O 4.602670 4.266601 6.291730 0.000000 5 N 5.071724 3.494962 6.085257 2.958622 0.000000 6 N 2.560235 5.325805 8.703995 3.095328 4.804559 7 N 5.961693 4.632900 6.401393 2.827424 1.353280 8 N 7.155700 4.695679 5.976062 4.775031 2.188404 9 N 9.349481 12.806861 15.743305 9.480714 11.042426 10 C 3.851530 2.893035 5.669234 1.405986 2.467427 11 C 2.835342 3.114935 6.370767 2.391699 3.829714 12 C 3.661869 2.936379 6.370511 2.406420 1.449229 13 C 5.012736 2.370349 4.133316 2.419268 2.855181 14 C 3.921930 4.130805 6.401513 2.819278 5.019022 15 C 1.745798 4.153516 7.836430 3.015940 4.309135 16 C 5.232028 1.352905 3.587928 3.733902 3.364040 17 C 6.248247 3.613997 3.610243 2.745408 3.619514 18 C 2.534929 6.244641 9.960144 4.363555 5.648334 19 C 6.539259 2.333515 2.343459 4.864051 4.391657 20 C 7.395926 4.108375 2.353634 4.133144 4.592305 21 C 5.938558 3.559356 5.814078 4.190488 1.340958 22 C 1.716104 6.003507 10.142791 5.112768 5.861616 23 C 7.494050 3.588090 1.340451 4.989246 4.891873 24 C 3.982462 7.618105 11.112569 5.147301 6.596153 25 C 7.097037 5.173944 6.301237 4.035596 2.088803 26 C 4.707765 8.720746 12.419817 6.529062 7.777750 27 C 4.968322 8.014559 11.034710 4.831107 6.596636 28 C 6.081624 9.987670 13.517778 7.443173 8.781463 29 C 6.286883 9.374870 12.251147 6.001816 7.750573 30 C 6.760762 10.282384 13.442369 7.217949 8.770337 31 C 8.192099 11.674802 14.702769 8.445756 10.007625 32 H 2.776648 2.370469 6.075155 3.303775 4.076694 33 H 3.337928 3.902273 7.420181 2.565766 2.075213 34 H 3.338725 2.313478 6.390833 3.351786 2.059529 35 H 4.386682 4.978503 6.951284 2.528426 5.199195 36 H 4.789367 3.945031 5.471994 3.109159 5.151973 37 H 3.829583 4.646924 7.094323 3.846516 5.928548 38 H 5.213278 4.582868 6.354691 0.972400 2.490740 39 H 6.454327 4.491387 4.493804 2.326746 3.856746 40 H 6.945973 2.570733 2.607769 5.835693 5.079377 41 H 8.348587 5.191265 2.597027 4.752314 5.400482 42 H 5.815995 3.132131 5.825080 4.845554 2.128366 43 H 2.453221 6.811763 11.101083 6.152351 6.676736 44 H 8.044324 6.176489 6.755980 4.636996 3.129602 45 H 4.442051 8.712712 12.664827 7.040958 8.071792 46 H 4.895415 7.379552 10.105391 3.875925 5.879232 47 H 6.783433 10.855031 14.514981 8.490526 9.718276 48 H 7.107692 9.837681 12.361159 6.141153 8.011397 6 7 8 9 10 6 N 0.000000 7 N 5.127491 0.000000 8 N 6.974574 2.255207 0.000000 9 N 7.611386 10.683602 12.751643 0.000000 10 C 3.200738 2.981473 4.423486 10.326533 0.000000 11 C 2.490471 4.472255 5.863565 10.043049 1.558557 12 C 3.542955 2.429481 3.603140 10.337757 1.548944 13 C 4.650403 3.361995 4.201682 11.773973 1.536019 14 C 3.033259 5.406531 6.925678 10.123536 2.553372 15 C 1.296797 4.929688 6.484664 8.868314 2.546305 16 C 5.508258 4.199772 4.379270 12.879326 2.574753 17 C 5.473646 3.651667 4.517645 12.162308 2.547829 18 C 1.379048 6.023105 7.795233 6.865111 4.408480 19 C 6.841120 5.095177 4.850937 14.178258 3.864487 20 C 6.813191 4.640996 4.975568 13.518994 3.842108 21 C 6.042134 2.199896 1.322903 12.284004 3.533329 22 C 2.313750 6.499821 7.978152 7.767717 4.790063 23 C 7.379489 5.254601 5.111305 14.444918 4.328791 24 C 2.457353 6.731539 8.659769 5.389628 5.511424 25 C 6.437494 1.321988 1.355175 11.788090 4.084861 26 C 3.735585 7.966060 9.809852 4.831766 6.814767 27 C 2.838818 6.452251 8.555114 4.833233 5.539394 28 C 4.872911 8.810287 10.734160 3.509116 7.906563 29 C 4.221542 7.463607 9.596459 3.510561 6.832779 30 C 5.068342 8.587403 10.637939 2.595271 7.915565 31 C 6.469702 9.717053 11.783284 1.159827 9.236651 32 H 3.327570 4.962346 5.977439 10.938611 2.141268 33 H 2.953621 2.718878 4.199693 9.349380 2.163696 34 H 3.978884 3.304609 3.917325 10.979117 2.197512 35 H 2.804710 5.331902 7.108623 9.339628 2.827951 36 H 4.066926 5.511180 6.830752 11.085382 2.770620 37 H 3.275117 6.411634 7.883351 10.192958 3.500308 38 H 3.765278 1.996139 4.086626 9.639073 1.934736 39 H 5.243134 3.552164 4.839628 11.457822 2.711171 40 H 7.577118 5.915363 5.373668 15.021280 4.726319 41 H 7.552832 5.227861 5.581991 13.926079 4.710898 42 H 6.366240 3.227668 2.152016 12.879473 3.923518 43 H 3.356132 7.347505 8.724738 7.732911 5.806320 44 H 7.160530 2.101074 2.149842 11.988048 4.924123 45 H 4.091036 8.424254 10.120917 5.633838 7.123531 46 H 2.468034 5.638022 7.807798 5.651740 4.734994 47 H 5.836210 9.791398 11.655555 3.490588 8.895299 48 H 4.853907 7.547423 9.735184 3.492849 7.144966 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526254 2.528754 0.000000 14 C 1.532115 3.909993 3.078111 0.000000 15 C 1.507329 2.897082 3.869496 2.494696 0.000000 16 C 3.169944 3.087171 1.393689 3.847566 4.491771 17 C 3.562867 3.641469 1.394819 3.623493 4.909772 18 C 3.672237 4.402775 5.887657 4.292495 2.217508 19 C 4.449368 4.387756 2.448824 4.869614 5.830856 20 C 4.740703 4.801020 2.438337 4.686308 6.165442 21 C 4.828552 2.528758 3.455023 6.032538 5.410089 22 C 3.915560 4.544755 6.179275 4.770779 2.436449 23 C 5.074584 5.075566 2.792874 5.197097 6.527618 24 C 4.939419 5.511972 7.017429 5.350472 3.585203 25 C 5.612331 3.474293 4.081734 6.530764 6.170846 26 C 6.159587 6.691764 8.323204 6.587702 4.722710 27 C 5.221372 5.696014 7.002969 5.436125 4.123586 28 C 7.352497 7.803613 9.419777 7.672021 5.972101 29 C 6.582598 6.965216 8.270755 6.703741 5.508378 30 C 7.535453 7.923740 9.398102 7.723679 6.301569 31 C 8.916110 9.246800 10.699502 9.037530 7.718825 32 H 1.093567 2.823434 2.632583 2.150535 2.110573 33 H 2.842561 1.091703 3.462093 4.180641 2.622263 34 H 2.744913 1.089057 2.864838 4.224335 3.064522 35 H 2.166401 4.186605 3.544978 1.090471 2.752860 36 H 2.171145 4.246145 2.707710 1.092585 3.447078 37 H 2.163945 4.705922 4.019984 1.092507 2.726523 38 H 3.223696 2.422517 2.716322 3.776988 3.753573 39 H 3.747123 3.882954 2.129605 3.621587 4.933987 40 H 5.163912 5.067189 3.424239 5.653255 6.474376 41 H 5.620686 5.709977 3.422457 5.386051 7.020787 42 H 4.985381 2.864713 3.750243 6.271210 5.563179 43 H 4.950675 5.415579 7.178693 5.814337 3.496194 44 H 6.468056 4.457378 4.879952 7.254390 7.021517 45 H 6.339450 6.911460 8.605119 6.862612 4.847035 46 H 4.575701 5.048154 6.140482 4.718314 3.721258 47 H 8.288941 8.730199 10.411779 8.629144 6.866647 48 H 7.048926 7.364317 8.505920 7.056897 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627966 6.794389 0.000000 19 C 1.383786 2.782825 7.989662 0.000000 20 C 2.755757 1.390590 8.133053 2.424285 0.000000 21 C 3.503125 4.152998 6.830209 4.224677 4.786032 22 C 6.652389 7.277873 1.367467 8.007330 8.547404 23 C 2.365087 2.384347 8.633150 1.386047 1.385025 24 C 7.896794 7.766714 1.475716 9.250549 9.139622 25 C 4.675783 4.180466 7.306975 5.288294 4.842661 26 C 9.120811 9.131337 2.510309 10.486274 10.498645 27 C 8.067661 7.524247 2.483249 9.374588 8.902680 28 C 10.308925 10.119083 3.780646 11.667210 11.499396 29 C 9.385724 8.689187 3.762904 10.674514 10.056084 30 C 10.429285 9.923362 4.269876 11.754461 11.300941 31 C 11.776638 11.142485 5.705296 13.086845 12.509664 32 H 2.753434 3.844331 4.310442 3.981222 4.814160 33 H 4.137564 4.473235 3.609980 5.461307 5.725484 34 H 2.924508 4.163905 4.685062 4.205063 5.162246 35 H 4.573151 3.832830 4.106380 5.595517 4.991236 36 H 3.389140 2.998909 5.355538 4.175109 3.850436 37 H 4.567135 4.625710 4.322659 5.534446 5.580575 38 H 3.998048 2.878855 4.908487 5.047153 4.192693 39 H 3.350037 1.083006 6.583916 3.865787 2.146103 40 H 2.151686 3.865191 8.644958 1.082420 3.409506 41 H 3.838781 2.163385 8.899941 3.399324 1.083099 42 H 3.403186 4.637580 7.079743 4.051930 5.151322 43 H 7.569222 8.314965 2.211930 8.913815 9.571537 44 H 5.560423 4.719850 8.034818 6.055930 5.273249 45 H 9.259952 9.533218 2.740589 10.625854 10.873234 46 H 7.289222 6.552362 2.671270 8.554078 7.922525 47 H 11.249152 11.154613 4.655520 12.615052 12.532631 48 H 9.710387 8.759396 4.630188 10.945397 10.094086 21 22 23 24 25 21 C 0.000000 22 C 6.879732 0.000000 23 C 4.794230 8.841033 0.000000 24 C 7.831673 2.538568 9.780696 0.000000 25 C 2.090242 7.712172 5.337703 8.008271 0.000000 26 C 8.956340 3.033331 11.088177 1.400292 9.210046 27 C 7.899054 3.763336 9.717070 1.400087 7.713689 28 C 9.984865 4.413440 12.185811 2.421514 10.026677 29 C 9.045015 4.946591 10.946893 2.421522 8.666530 30 C 10.025984 5.209402 12.123463 2.794359 9.781338 31 C 11.256964 6.620916 13.394914 4.229802 10.860484 32 H 4.832041 4.222211 4.842545 5.693606 5.970143 33 H 3.240704 3.837321 6.111859 4.603659 3.883704 34 H 2.645463 4.506840 5.150949 5.941779 4.135717 35 H 6.340942 4.877891 5.741590 4.913152 6.511706 36 H 6.021082 5.792350 4.342332 6.410447 6.494741 37 H 6.910485 4.659007 5.957936 5.393347 7.551695 38 H 3.707467 5.653473 5.091715 5.580967 3.188960 39 H 4.605819 7.257928 3.369883 7.385663 4.197499 40 H 4.711228 8.512585 2.161110 9.970306 6.014912 41 H 5.593908 9.417498 2.143793 9.809647 5.321459 42 H 1.080347 6.925093 4.875304 8.200757 3.149627 43 H 7.618111 1.079845 9.810928 2.943214 8.516108 44 H 3.134324 8.550964 5.900644 8.600338 1.080344 45 H 9.173214 2.746523 11.342643 2.161853 9.651699 46 H 7.210031 4.023726 8.801591 2.145956 6.906149 47 H 10.885134 5.077516 13.182001 3.404453 10.989001 48 H 9.312346 5.884859 11.087651 3.404658 8.695618 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805045 6.145933 8.074118 7.524361 8.389761 33 H 5.744743 4.810672 6.817055 6.047972 6.947994 34 H 7.008043 6.345490 8.214024 7.654685 8.499813 35 H 6.208007 4.753277 7.158073 5.933580 7.041453 36 H 7.668584 6.415699 8.736030 7.653733 8.731091 37 H 6.494399 5.650624 7.607818 6.897252 7.785105 38 H 6.940066 5.166814 7.779468 6.241364 7.477321 39 H 8.778614 6.965415 9.658670 8.037756 9.330809 40 H 11.148109 10.201849 12.377759 11.528994 12.553610 41 H 11.191351 9.445567 12.119477 10.520463 11.815835 42 H 9.257227 8.434480 10.368266 9.638368 10.542320 43 H 2.931367 4.299549 4.260165 5.300611 5.284873 44 H 9.805586 8.155416 10.514808 8.988925 10.142647 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261741 3.316120 0.000000 34 H 9.863766 2.595875 1.778730 0.000000 35 H 8.290725 3.058536 4.274445 4.726639 0.000000 36 H 10.018360 2.494292 4.741464 4.533666 1.776111 37 H 9.103993 2.475914 4.896141 4.856741 1.774528 38 H 8.643447 4.034870 2.566635 3.477954 3.475486 39 H 10.481045 4.297690 4.508462 4.620038 3.511444 40 H 13.912666 4.513632 6.141314 4.679866 6.473331 41 H 12.961083 5.788891 6.573283 6.162810 5.545005 42 H 11.821739 4.754456 3.634873 2.541874 6.739225 43 H 6.625171 5.158062 4.668441 5.281220 5.936029 44 H 11.126387 6.907397 4.773583 5.187333 7.119393 45 H 4.584071 6.830940 6.002451 7.062433 6.641837 46 H 4.598855 5.583472 4.264741 5.810332 3.948715 47 H 2.674809 8.949362 7.732873 9.072837 8.159124 48 H 2.675666 8.055526 6.498013 8.157907 6.177776 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975374 4.812363 0.000000 39 H 3.135366 4.678227 2.401715 0.000000 40 H 4.986879 6.192083 6.023749 4.948128 0.000000 41 H 4.510866 6.278315 4.741088 2.495396 4.297308 42 H 6.247451 7.042220 4.523966 5.261165 4.306476 43 H 6.831426 5.626113 6.641805 8.315983 9.351592 44 H 7.182073 8.308153 3.713291 4.573595 6.813172 45 H 7.950678 6.658839 7.493767 9.290985 11.200008 46 H 5.620730 5.092392 4.207739 5.937751 9.433569 47 H 9.705373 8.495281 8.826133 10.719867 13.288437 48 H 7.922219 7.343389 6.295777 8.002662 11.857110 41 42 43 44 45 41 H 0.000000 42 H 6.049563 0.000000 43 H 10.460688 7.595477 0.000000 44 H 5.553260 4.165320 9.357842 0.000000 45 H 11.635330 9.352004 2.297325 10.328840 0.000000 46 H 8.421668 7.814525 4.764748 7.318214 4.294074 47 H 13.172878 11.222029 4.718021 11.487148 2.455937 48 H 10.455764 9.999469 6.316573 8.894757 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833371 0.0627954 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6022150750 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5600761307 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2609 2155. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000384 -0.000002919 -0.000001837 2 9 0.000000278 -0.000001895 -0.000000338 3 9 -0.000000118 0.000001500 0.000000185 4 8 -0.000000182 0.000001305 0.000000475 5 7 0.000000234 -0.000000827 0.000002645 6 7 0.000000111 -0.000000383 -0.000001275 7 7 -0.000000042 0.000000446 0.000002786 8 7 0.000000566 -0.000000667 0.000004669 9 7 -0.000000231 0.000001596 -0.000000103 10 6 0.000000188 0.000000055 -0.000000053 11 6 0.000000074 -0.000000388 -0.000001640 12 6 0.000000241 -0.000001273 0.000001315 13 6 0.000000063 0.000000579 0.000000144 14 6 -0.000000180 0.000000931 -0.000002532 15 6 0.000000163 -0.000000820 -0.000001374 16 6 -0.000000121 -0.000000628 0.000000012 17 6 -0.000000396 0.000001983 0.000000203 18 6 0.000000092 -0.000001150 -0.000001425 19 6 0.000000004 -0.000000184 -0.000000180 20 6 -0.000000380 0.000002263 0.000000434 21 6 -0.000000143 -0.000000870 0.000003378 22 6 0.000000391 -0.000002586 -0.000001731 23 6 -0.000000179 0.000001287 0.000000078 24 6 0.000000101 -0.000000586 -0.000001061 25 6 -0.000000362 0.000000383 0.000004678 26 6 0.000000115 -0.000001371 -0.000001498 27 6 -0.000000147 0.000000771 -0.000000536 28 6 0.000000067 -0.000000766 -0.000001094 29 6 -0.000000303 0.000001326 -0.000000380 30 6 -0.000000119 0.000000557 -0.000000599 31 6 -0.000000062 0.000001320 -0.000000512 32 1 0.000000115 -0.000001129 -0.000001839 33 1 0.000000189 -0.000001128 0.000001280 34 1 0.000000299 -0.000002142 0.000000925 35 1 -0.000000279 0.000001796 -0.000002217 36 1 -0.000000259 0.000001407 -0.000002567 37 1 -0.000000126 0.000000583 -0.000003643 38 1 -0.000000238 0.000001442 0.000001594 39 1 -0.000000391 0.000002702 0.000000501 40 1 0.000000165 -0.000001038 -0.000000329 41 1 -0.000000448 0.000003354 0.000000612 42 1 0.000000458 -0.000002369 0.000002959 43 1 0.000000508 -0.000003572 -0.000001797 44 1 -0.000000133 0.000001197 0.000005301 45 1 0.000000332 -0.000002417 -0.000001956 46 1 -0.000000177 0.000001323 -0.000000308 47 1 0.000000215 -0.000001381 -0.000001483 48 1 -0.000000336 0.000002383 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005301 RMS 0.000001450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000602 RMS 0.000000138 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= -1.41D-11 DEPred=-2.20D-11 R= 6.40D-01 Trust test= 6.40D-01 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-3.52293541D-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= 3.02648253D-03 Quartic linear search produced a step of -0.31474. Iteration 1 RMS(Cart)= 0.00000491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 -0.00000 0.00000 0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 -0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 -0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 0.00000 0.00000 2.63583 R26 2.06069 0.00000 -0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 0.00000 -0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 0.00000 0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 -0.00000 -0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 0.00000 -0.00000 0.00000 0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 -0.00000 -0.00000 0.00000 -0.00000 2.04757 R47 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 -0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 -0.00000 0.00000 -0.00000 1.87569 A3 2.09720 0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 -0.00000 -0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 -0.00000 -0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 -0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 -0.00000 -0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 -0.00000 -0.00000 0.00000 0.00000 1.92960 A12 1.92490 -0.00000 -0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 -0.00000 -0.00000 0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A15 1.94445 0.00000 -0.00000 0.00000 0.00000 1.94445 A16 1.95992 -0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 -0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 -0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87472 -0.00000 -0.00000 -0.00000 -0.00000 1.87471 A21 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 -0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 -0.00000 -0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 -0.00000 -0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 0.00000 -0.00000 0.00000 -0.00000 1.90769 A27 2.14558 0.00000 0.00000 -0.00000 0.00000 2.14558 A28 2.10632 -0.00000 -0.00000 0.00000 -0.00000 2.10632 A29 2.03128 -0.00000 0.00000 -0.00000 0.00000 2.03128 A30 1.92431 -0.00000 -0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 -0.00000 -0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 0.00000 0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 0.00000 -0.00000 0.00000 1.89261 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11377 -0.00000 -0.00000 -0.00000 -0.00000 2.11377 A38 2.18366 0.00000 0.00000 0.00000 0.00000 2.18366 A39 2.08228 0.00000 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1.92114 A58 2.11133 -0.00000 -0.00000 0.00000 0.00000 2.11133 A59 2.25062 -0.00000 0.00000 -0.00000 -0.00000 2.25062 A60 2.06846 -0.00000 -0.00000 -0.00000 -0.00000 2.06846 A61 2.08445 -0.00000 -0.00000 -0.00000 -0.00000 2.08445 A62 2.13027 0.00000 0.00000 0.00000 0.00000 2.13027 A63 2.12162 -0.00000 -0.00000 -0.00000 -0.00000 2.12162 A64 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A65 2.07764 0.00000 -0.00000 0.00000 0.00000 2.07764 A66 2.00330 0.00000 0.00000 0.00000 0.00000 2.00330 A67 2.12355 -0.00000 -0.00000 -0.00000 -0.00000 2.12355 A68 2.15632 -0.00000 -0.00000 -0.00000 -0.00000 2.15632 A69 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A71 2.07443 -0.00000 -0.00000 0.00000 -0.00000 2.07443 A72 2.10697 -0.00000 -0.00000 -0.00000 -0.00000 2.10697 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.09931 0.00000 -0.00000 0.00000 0.00000 2.09931 A75 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A76 2.09973 0.00000 -0.00000 0.00000 0.00000 2.09973 A77 2.09460 0.00000 0.00000 -0.00000 -0.00000 2.09460 A78 2.08907 -0.00000 0.00000 0.00000 0.00000 2.08907 A79 2.10004 0.00000 -0.00000 0.00000 0.00000 2.10004 A80 2.09408 0.00000 -0.00000 -0.00000 -0.00000 2.09408 A81 2.09658 -0.00000 -0.00000 0.00000 -0.00000 2.09658 A82 2.09249 -0.00000 -0.00000 -0.00000 -0.00000 2.09249 A83 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14110 -0.00000 -0.00000 -0.00000 -0.00000 3.14110 A85 3.14089 0.00000 0.00000 0.00000 0.00000 3.14089 D1 0.00687 0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D3 -0.00551 -0.00000 -0.00000 -0.00000 -0.00000 -0.00551 D4 3.12241 -0.00000 0.00000 -0.00000 -0.00000 3.12241 D5 -2.83877 0.00000 -0.00000 0.00000 0.00000 -2.83877 D6 -0.75325 -0.00000 -0.00000 0.00000 0.00000 -0.75325 D7 1.36096 0.00000 -0.00000 0.00000 0.00000 1.36096 D8 3.03682 0.00000 0.00000 -0.00000 0.00000 3.03682 D9 0.01048 0.00000 0.00000 0.00000 0.00000 0.01048 D10 -1.02960 0.00000 0.00001 0.00000 0.00001 -1.02960 D11 1.05561 0.00000 0.00000 -0.00000 0.00000 1.05562 D12 3.11981 0.00000 0.00000 -0.00000 0.00000 3.11981 D13 1.97008 0.00000 0.00001 -0.00000 0.00001 1.97008 D14 -2.22789 0.00000 0.00001 -0.00000 0.00000 -2.22789 D15 -0.16370 0.00000 0.00001 -0.00000 0.00000 -0.16369 D16 -0.01670 -0.00000 -0.00000 -0.00000 -0.00000 -0.01670 D17 3.13073 0.00000 0.00000 0.00000 0.00000 3.13073 D18 -3.02821 -0.00000 -0.00000 0.00000 -0.00000 -3.02821 D19 0.11921 0.00000 -0.00000 0.00000 0.00000 0.11921 D20 -0.00615 -0.00000 -0.00000 -0.00000 -0.00000 -0.00615 D21 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13960 D22 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D23 -3.12652 0.00000 -0.00000 0.00000 0.00000 -3.12652 D24 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D25 3.13496 0.00000 0.00000 0.00000 0.00000 3.13496 D26 0.01477 0.00000 0.00000 0.00000 0.00000 0.01477 D27 -3.13295 -0.00000 -0.00000 -0.00000 -0.00000 -3.13296 D28 -0.00840 -0.00000 -0.00000 -0.00000 -0.00000 -0.00840 D29 3.13876 -0.00000 -0.00000 -0.00000 -0.00000 3.13876 D30 -0.91473 -0.00000 0.00000 -0.00001 -0.00000 -0.91473 D31 1.25522 0.00000 0.00000 -0.00000 -0.00000 1.25522 D32 -2.98206 -0.00000 0.00000 -0.00001 -0.00000 -2.98206 D33 -2.98532 0.00000 0.00000 -0.00001 -0.00000 -2.98532 D34 -0.81537 0.00000 0.00000 -0.00000 -0.00000 -0.81537 D35 1.23054 0.00000 0.00000 -0.00001 -0.00000 1.23053 D36 1.18117 -0.00000 0.00000 -0.00001 -0.00000 1.18116 D37 -2.93208 0.00000 0.00000 -0.00000 -0.00000 -2.93208 D38 -0.88616 -0.00000 0.00000 -0.00001 -0.00000 -0.88617 D39 1.23296 0.00000 0.00000 -0.00000 -0.00000 1.23296 D40 -0.85107 0.00000 0.00000 -0.00000 0.00000 -0.85107 D41 -2.95795 0.00000 0.00000 -0.00000 0.00000 -2.95795 D42 -2.99575 0.00000 0.00000 -0.00000 -0.00000 -2.99576 D43 1.20340 0.00000 0.00000 -0.00000 0.00000 1.20340 D44 -0.90348 0.00000 0.00000 -0.00000 0.00000 -0.90348 D45 -0.88602 0.00000 0.00000 -0.00000 -0.00000 -0.88603 D46 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0.00000 0.00000 0.00000 0.00000 -3.14092 D83 3.13442 -0.00000 -0.00000 -0.00000 -0.00000 3.13442 D84 -0.00711 -0.00000 -0.00000 -0.00000 -0.00000 -0.00711 D85 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D86 -3.12310 -0.00000 -0.00000 0.00000 -0.00000 -3.12310 D87 3.13050 0.00000 0.00000 -0.00000 0.00000 3.13050 D88 0.00399 -0.00000 -0.00000 -0.00000 -0.00000 0.00399 D89 -2.92814 -0.00000 -0.00000 0.00001 0.00000 -2.92813 D90 0.21516 -0.00000 -0.00001 0.00001 0.00000 0.21516 D91 0.22848 -0.00000 -0.00001 0.00001 0.00000 0.22848 D92 -2.91142 -0.00000 -0.00001 0.00001 0.00000 -2.91141 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00069 -0.00000 -0.00000 -0.00000 -0.00000 0.00069 D95 -0.00150 -0.00000 -0.00000 -0.00000 -0.00000 -0.00150 D96 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D97 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13912 -0.00000 -0.00000 -0.00000 -0.00000 3.13912 D101 -3.13027 0.00000 -0.00000 0.00000 0.00000 -3.13027 D102 0.02490 -0.00000 -0.00000 0.00000 -0.00000 0.02490 D103 0.00963 0.00000 0.00000 0.00000 0.00000 0.00963 D104 -3.11839 -0.00000 -0.00000 0.00000 0.00000 -3.11839 D105 3.13231 0.00000 0.00000 -0.00000 0.00000 3.13232 D106 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D107 -0.00762 0.00000 0.00000 -0.00000 0.00000 -0.00762 D108 3.13607 -0.00000 -0.00000 -0.00000 -0.00000 3.13607 D109 -0.00514 -0.00000 -0.00000 -0.00000 -0.00000 -0.00514 D110 -3.13997 -0.00000 -0.00000 -0.00000 -0.00000 -3.13997 D111 3.12309 -0.00000 -0.00000 -0.00000 -0.00000 3.12309 D112 -0.01174 0.00000 0.00000 -0.00000 0.00000 -0.01174 D113 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D114 -3.13859 -0.00000 -0.00000 -0.00000 -0.00000 -3.13860 D115 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D116 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D117 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13338 0.00000 0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 0.00000 0.00000 -0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 -0.00000 0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 -0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.390042D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758887 -1.708889 2.595369 2 9 0 -3.549900 -0.981870 1.771365 3 9 0 -6.992979 -0.952873 -1.393271 4 8 0 -0.814891 0.231181 -1.270365 5 7 0 -2.111712 2.017691 0.699429 6 7 0 1.553703 -1.055958 0.250853 7 7 0 -1.843966 2.724641 -0.423025 8 7 0 -3.651448 3.571098 0.626965 9 7 0 8.626114 1.001762 -1.667482 10 6 0 -1.512630 -0.224625 -0.138024 11 6 0 -0.879760 -1.584687 0.284834 12 6 0 -1.359972 0.815562 0.999490 13 6 0 -2.998398 -0.432622 -0.467547 14 6 0 -0.817436 -2.562709 -0.892860 15 6 0 0.487347 -1.413751 0.896260 16 6 0 -3.943223 -0.796313 0.490265 17 6 0 -3.470652 -0.255247 -1.767945 18 6 0 2.655982 -0.987372 1.076715 19 6 0 -5.286859 -0.977073 0.213083 20 6 0 -4.810288 -0.426545 -2.099266 21 6 0 -3.195481 2.528520 1.301646 22 6 0 2.413459 -1.305277 2.384417 23 6 0 -5.696582 -0.784490 -1.096943 24 6 0 3.950452 -0.574594 0.500783 25 6 0 -2.794189 3.643727 -0.420093 26 6 0 5.148901 -0.723974 1.209459 27 6 0 3.985156 -0.018170 -0.783520 28 6 0 6.353255 -0.318259 0.657501 29 6 0 5.184371 0.389020 -1.346556 30 6 0 6.374162 0.241675 -0.625173 31 6 0 7.619608 0.661845 -1.202079 32 1 0 -1.533296 -2.001978 1.055967 33 1 0 -0.304785 1.077904 1.097333 34 1 0 -1.724107 0.427690 1.949757 35 1 0 -0.155910 -2.177052 -1.669249 36 1 0 -1.812416 -2.713223 -1.318422 37 1 0 -0.436386 -3.529191 -0.554798 38 1 0 -1.006719 1.179318 -1.369365 39 1 0 -2.756413 0.018046 -2.534806 40 1 0 -5.984391 -1.255940 0.992386 41 1 0 -5.164701 -0.286452 -3.113105 42 1 0 -3.603705 2.118382 2.213946 43 1 0 3.097935 -1.312033 3.219588 44 1 0 -2.863415 4.390510 -1.197696 45 1 0 5.150330 -1.171957 2.196971 46 1 0 3.058040 0.092327 -1.333323 47 1 0 7.277069 -0.438567 1.211707 48 1 0 5.203437 0.821608 -2.340405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446705 0.000000 3 F 8.750556 4.676596 0.000000 4 O 4.602667 4.266602 6.291730 0.000000 5 N 5.071718 3.494968 6.085262 2.958623 0.000000 6 N 2.560236 5.325806 8.703995 3.095329 4.804561 7 N 5.961688 4.632902 6.401392 2.827424 1.353280 8 N 7.155692 4.695687 5.976077 4.775035 2.188404 9 N 9.349481 12.806865 15.743312 9.480721 11.042431 10 C 3.851527 2.893036 5.669234 1.405986 2.467429 11 C 2.835341 3.114934 6.370767 2.391700 3.829715 12 C 3.661863 2.936382 6.370513 2.406420 1.449229 13 C 5.012734 2.370349 4.133316 2.419268 2.855184 14 C 3.921931 4.130800 6.401509 2.819280 5.019024 15 C 1.745798 4.153516 7.836430 3.015939 4.309135 16 C 5.232025 1.352905 3.587928 3.733902 3.364045 17 C 6.248246 3.613997 3.610243 2.745408 3.619516 18 C 2.534929 6.244641 9.960144 4.363555 5.648332 19 C 6.539257 2.333515 2.343459 4.864052 4.391663 20 C 7.395925 4.108375 2.353634 4.133144 4.592308 21 C 5.938550 3.559366 5.814092 4.190491 1.340958 22 C 1.716104 6.003505 10.142790 5.112766 5.861610 23 C 7.494048 3.588090 1.340451 4.989246 4.891877 24 C 3.982462 7.618106 11.112570 5.147303 6.596152 25 C 7.097031 5.173948 6.301242 4.035599 2.088803 26 C 4.707763 8.720745 12.419817 6.529063 7.777748 27 C 4.968322 8.014563 11.034713 4.831111 6.596640 28 C 6.081623 9.987670 13.517779 7.443176 8.781462 29 C 6.286883 9.374874 12.251151 6.001821 7.750577 30 C 6.760762 10.282386 13.442372 7.217954 8.770339 31 C 8.192099 11.674805 14.702774 8.445762 10.007628 32 H 2.776645 2.370466 6.075157 3.303775 4.076693 33 H 3.337922 3.902277 7.420182 2.565763 2.075213 34 H 3.338719 2.313483 6.390837 3.351787 2.059529 35 H 4.386684 4.978499 6.951280 2.528429 5.199198 36 H 4.789367 3.945024 5.471989 3.109161 5.151975 37 H 3.829586 4.646918 7.094319 3.846518 5.928550 38 H 5.213273 4.582869 6.354693 0.972400 2.490740 39 H 6.454326 4.491387 4.493804 2.326746 3.856746 40 H 6.945971 2.570733 2.607769 5.835693 5.079383 41 H 8.348586 5.191265 2.597027 4.752314 5.400484 42 H 5.815986 3.132146 5.825101 4.845558 2.128366 43 H 2.453221 6.811760 11.101082 6.152349 6.676727 44 H 8.044319 6.176492 6.755982 4.636998 3.129602 45 H 4.442048 8.712708 12.664825 7.040957 8.071787 46 H 4.895417 7.379557 10.105396 3.875930 5.879238 47 H 6.783431 10.855030 14.514982 8.490528 9.718274 48 H 7.107693 9.837687 12.361165 6.141160 8.011404 6 7 8 9 10 6 N 0.000000 7 N 5.127494 0.000000 8 N 6.974576 2.255207 0.000000 9 N 7.611388 10.683612 12.751648 0.000000 10 C 3.200740 2.981473 4.423490 10.326538 0.000000 11 C 2.490471 4.472255 5.863568 10.043052 1.558557 12 C 3.542957 2.429482 3.603141 10.337762 1.548945 13 C 4.650405 3.361994 4.201690 11.773979 1.536020 14 C 3.033261 5.406532 6.925683 10.123544 2.553373 15 C 1.296797 4.929688 6.484664 8.868315 2.546305 16 C 5.508259 4.199773 4.379281 12.879331 2.574754 17 C 5.473648 3.651664 4.517653 12.162315 2.547829 18 C 1.379048 6.023105 7.795229 6.865111 4.408480 19 C 6.841121 5.095177 4.850951 14.178263 3.864487 20 C 6.813192 4.640993 4.975579 13.519001 3.842108 21 C 6.042135 2.199897 1.322902 12.284007 3.533333 22 C 2.313750 6.499818 7.978143 7.767715 4.790061 23 C 7.379490 5.254599 5.111318 14.444924 4.328791 24 C 2.457353 6.731541 8.659767 5.389628 5.511425 25 C 6.437498 1.321988 1.355175 11.788099 4.084863 26 C 3.735585 7.966062 9.809847 4.831766 6.814767 27 C 2.838819 6.452258 8.555117 4.833234 5.539398 28 C 4.872912 8.810290 10.734156 3.509115 7.906565 29 C 4.221544 7.463616 9.596463 3.510562 6.832783 30 C 5.068343 8.587410 10.637940 2.595271 7.915569 31 C 6.469703 9.717061 11.783287 1.159827 9.236655 32 H 3.327570 4.962345 5.977440 10.938612 2.141267 33 H 2.953621 2.718880 4.199692 9.349383 2.163695 34 H 3.978885 3.304609 3.917325 10.979119 2.197513 35 H 2.804713 5.331905 7.108630 9.339637 2.827952 36 H 4.066928 5.511179 6.830758 11.085390 2.770620 37 H 3.275119 6.411635 7.883355 10.192964 3.500308 38 H 3.765278 1.996138 4.086629 9.639080 1.934736 39 H 5.243136 3.552160 4.839634 11.457830 2.711172 40 H 7.577119 5.915364 5.373682 15.021285 4.726319 41 H 7.552833 5.227857 5.582002 13.926087 4.710898 42 H 6.366241 3.227668 2.152016 12.879472 3.923523 43 H 3.356132 7.347500 8.724726 7.732908 5.806317 44 H 7.160533 2.101074 2.149841 11.988061 4.924124 45 H 4.091035 8.424253 10.120909 5.633837 7.123530 46 H 2.468036 5.638030 7.807804 5.651742 4.735000 47 H 5.836210 9.791401 11.655550 3.490587 8.895300 48 H 4.853909 7.547435 9.735192 3.492850 7.144973 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526254 2.528755 0.000000 14 C 1.532115 3.909994 3.078110 0.000000 15 C 1.507329 2.897081 3.869496 2.494697 0.000000 16 C 3.169943 3.087173 1.393689 3.847562 4.491771 17 C 3.562868 3.641469 1.394819 3.623494 4.909773 18 C 3.672238 4.402773 5.887657 4.292498 2.217508 19 C 4.449367 4.387758 2.448824 4.869610 5.830855 20 C 4.740704 4.801020 2.438337 4.686308 6.165443 21 C 4.828555 2.528759 3.455032 6.032543 5.410089 22 C 3.915560 4.544750 6.179273 4.770782 2.436449 23 C 5.074583 5.075568 2.792874 5.197094 6.527618 24 C 4.939420 5.511972 7.017430 5.350476 3.585203 25 C 5.612332 3.474294 4.081737 6.530767 6.170847 26 C 6.159587 6.691762 8.323204 6.587706 4.722709 27 C 5.221375 5.696017 7.002973 5.436131 4.123587 28 C 7.352498 7.803612 9.419778 7.672026 5.972101 29 C 6.582601 6.965220 8.270759 6.703748 5.508380 30 C 7.535455 7.923742 9.398106 7.723684 6.301570 31 C 8.916112 9.246803 10.699506 9.037537 7.718826 32 H 1.093567 2.823431 2.632584 2.150535 2.110572 33 H 2.842559 1.091703 3.462093 4.180640 2.622260 34 H 2.744914 1.089058 2.864841 4.224336 3.064521 35 H 2.166401 4.186606 3.544977 1.090471 2.752861 36 H 2.171145 4.246144 2.707708 1.092585 3.447079 37 H 2.163945 4.705922 4.019982 1.092507 2.726525 38 H 3.223696 2.422515 2.716323 3.776990 3.753571 39 H 3.747125 3.882954 2.129605 3.621590 4.933988 40 H 5.163910 5.067192 3.424239 5.653249 6.474376 41 H 5.620687 5.709977 3.422457 5.386051 7.020787 42 H 4.985385 2.864713 3.750256 6.271216 5.563179 43 H 4.950675 5.415573 7.178691 5.814340 3.496194 44 H 6.468057 4.457378 4.879953 7.254393 7.021517 45 H 6.339448 6.911456 8.605117 6.862615 4.847033 46 H 4.575705 5.048159 6.140487 4.718320 3.721260 47 H 8.288941 8.730198 10.411780 8.629148 6.866646 48 H 7.048930 7.364324 8.505926 7.056904 6.141200 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627966 6.794390 0.000000 19 C 1.383786 2.782825 7.989661 0.000000 20 C 2.755757 1.390590 8.133053 2.424285 0.000000 21 C 3.503137 4.153007 6.830206 4.224691 4.786043 22 C 6.652387 7.277872 1.367467 8.007328 8.547403 23 C 2.365087 2.384347 8.633150 1.386047 1.385025 24 C 7.896795 7.766716 1.475716 9.250550 9.139624 25 C 4.675787 4.180467 7.306975 5.288299 4.842663 26 C 9.120811 9.131338 2.510308 10.486273 10.498646 27 C 8.067665 7.524251 2.483249 9.374592 8.902684 28 C 10.308926 10.119086 3.780646 11.667211 11.499399 29 C 9.385728 8.689192 3.762904 10.674519 10.056089 30 C 10.429288 9.923367 4.269876 11.754464 11.300946 31 C 11.776642 11.142491 5.705296 13.086849 12.509669 32 H 2.753434 3.844333 4.310441 3.981222 4.814163 33 H 4.137566 4.473234 3.609977 5.461309 5.725484 34 H 2.924513 4.163908 4.685059 4.205068 5.162249 35 H 4.573147 3.832830 4.106384 5.595513 4.991235 36 H 3.389134 2.998910 5.355541 4.175102 3.850435 37 H 4.567130 4.625711 4.322663 5.534441 5.580574 38 H 3.998049 2.878855 4.908485 5.047154 4.192695 39 H 3.350037 1.083006 6.583917 3.865787 2.146103 40 H 2.151686 3.865191 8.644957 1.082420 3.409506 41 H 3.838781 2.163384 8.899941 3.399324 1.083099 42 H 3.403204 4.637593 7.079737 4.051950 5.151338 43 H 7.569219 8.314963 2.211930 8.913813 9.571535 44 H 5.560425 4.719849 8.034818 6.055932 5.273249 45 H 9.259949 9.533218 2.740588 10.625852 10.873233 46 H 7.289227 6.552367 2.671270 8.554083 7.922530 47 H 11.249152 11.154615 4.655520 12.615052 12.532633 48 H 9.710393 8.759403 4.630188 10.945404 10.094093 21 22 23 24 25 21 C 0.000000 22 C 6.879723 0.000000 23 C 4.794244 8.841032 0.000000 24 C 7.831670 2.538567 9.780697 0.000000 25 C 2.090241 7.712166 5.337707 8.008272 0.000000 26 C 8.956335 3.033330 11.088177 1.400292 9.210045 27 C 7.899056 3.763336 9.717074 1.400087 7.713695 28 C 9.984860 4.413438 12.185812 2.421514 10.026678 29 C 9.045018 4.946590 10.946898 2.421522 8.666538 30 C 10.025984 5.209401 12.123466 2.794359 9.781343 31 C 11.256965 6.620915 13.394919 4.229802 10.860492 32 H 4.832042 4.222208 4.842546 5.693605 5.970142 33 H 3.240702 3.837315 6.111860 4.603657 3.883704 34 H 2.645463 4.506834 5.150953 5.941777 4.135717 35 H 6.340948 4.877895 5.741586 4.913157 6.511711 36 H 6.021087 5.792352 4.342328 6.410451 6.494743 37 H 6.910489 4.659012 5.957933 5.393352 7.551698 38 H 3.707469 5.653468 5.091716 5.580967 3.188962 39 H 4.605825 7.257927 3.369882 7.385665 4.197500 40 H 4.711242 8.512583 2.161110 9.970307 6.014917 41 H 5.593918 9.417497 2.143793 9.809649 5.321461 42 H 1.080347 6.925082 4.875324 8.200751 3.149627 43 H 7.618099 1.079845 9.810926 2.943213 8.516101 44 H 3.134324 8.550960 5.900645 8.600341 1.080344 45 H 9.173206 2.746521 11.342641 2.161853 9.651696 46 H 7.210036 4.023726 8.801596 2.145956 6.906158 47 H 10.885128 5.077514 13.182001 3.404453 10.989001 48 H 9.312352 5.884858 11.087658 3.404658 8.695630 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805043 6.145934 8.074117 7.524363 8.389761 33 H 5.744740 4.810673 6.817054 6.047974 6.947995 34 H 7.008039 6.345492 8.214021 7.654688 8.499813 35 H 6.208012 4.753284 7.158080 5.933587 7.041461 36 H 7.668587 6.415705 8.736035 7.653740 8.731098 37 H 6.494404 5.650629 7.607824 6.897258 7.785110 38 H 6.940065 5.166817 7.779469 6.241369 7.477325 39 H 8.778616 6.965419 9.658674 8.037762 9.330815 40 H 11.148108 10.201852 12.377759 11.528998 12.553612 41 H 11.191352 9.445571 12.119480 10.520468 11.815840 42 H 9.257219 8.434480 10.368258 9.638368 10.542317 43 H 2.931364 4.299548 4.260162 5.300610 5.284870 44 H 9.805588 8.155423 10.514812 8.988935 10.142654 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261743 3.316116 0.000000 34 H 9.863767 2.595873 1.778730 0.000000 35 H 8.290733 3.058536 4.274445 4.726640 0.000000 36 H 10.018368 2.494293 4.741463 4.533666 1.776111 37 H 9.103999 2.475914 4.896140 4.856740 1.774528 38 H 8.643452 4.034868 2.566630 3.477953 3.475489 39 H 10.481052 4.297693 4.508460 4.620040 3.511447 40 H 13.912669 4.513631 6.141317 4.679871 6.473326 41 H 12.961089 5.788894 6.573282 6.162812 5.545004 42 H 11.821737 4.754459 3.634871 2.541874 6.739232 43 H 6.625168 5.158060 4.668434 5.281212 5.936033 44 H 11.126398 6.907396 4.773583 5.187333 7.119397 45 H 4.584070 6.830936 6.002447 7.062427 6.641842 46 H 4.598856 5.583474 4.264744 5.810337 3.948722 47 H 2.674809 8.949360 7.732870 9.072833 8.159131 48 H 2.675666 8.055529 6.498018 8.157912 6.177783 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975377 4.812365 0.000000 39 H 3.135371 4.678231 2.401716 0.000000 40 H 4.986871 6.192076 6.023751 4.948128 0.000000 41 H 4.510867 6.278316 4.741089 2.495395 4.297308 42 H 6.247459 7.042225 4.523968 5.261174 4.306498 43 H 6.831429 5.626118 6.641799 8.315982 9.351590 44 H 7.182075 8.308156 3.713293 4.573593 6.813175 45 H 7.950681 6.658843 7.493764 9.290985 11.200005 46 H 5.620736 5.092397 4.207744 5.937756 9.433574 47 H 9.705378 8.495287 8.826133 10.719871 13.288437 48 H 7.922226 7.343395 6.295785 8.002669 11.857116 41 42 43 44 45 41 H 0.000000 42 H 6.049579 0.000000 43 H 10.460687 7.595462 0.000000 44 H 5.553258 4.165320 9.357836 0.000000 45 H 11.635330 9.351992 2.297323 10.328839 0.000000 46 H 8.421672 7.814529 4.764748 7.318224 4.294074 47 H 13.172881 11.222019 4.718018 11.487151 2.455937 48 H 10.455770 9.999474 6.316572 8.894771 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479676 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833370 0.0627954 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6018000310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5596611116 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1626 979. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 3392 3118. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000427 -0.000002840 -0.000001853 2 9 0.000000276 -0.000001887 -0.000000452 3 9 -0.000000243 0.000001537 0.000000162 4 8 -0.000000174 0.000001347 0.000000482 5 7 -0.000000063 -0.000000874 0.000002343 6 7 -0.000000000 -0.000000177 -0.000001275 7 7 -0.000000070 0.000000411 0.000003549 8 7 -0.000000067 -0.000000635 0.000004469 9 7 -0.000000209 0.000001722 -0.000000219 10 6 -0.000000026 0.000000144 0.000000098 11 6 0.000000032 -0.000000375 -0.000001493 12 6 0.000000241 -0.000000909 0.000001320 13 6 -0.000000113 0.000000664 0.000000146 14 6 -0.000000102 0.000001028 -0.000002497 15 6 0.000000064 -0.000001007 -0.000001445 16 6 0.000000116 -0.000000457 -0.000000169 17 6 -0.000000184 0.000001842 0.000000444 18 6 0.000000162 -0.000001219 -0.000001362 19 6 0.000000075 -0.000000207 -0.000000085 20 6 -0.000000318 0.000002286 0.000000365 21 6 0.000000540 -0.000001492 0.000003480 22 6 0.000000378 -0.000002710 -0.000001683 23 6 -0.000000205 0.000001225 0.000000156 24 6 0.000000080 -0.000000617 -0.000001137 25 6 0.000000121 0.000000461 0.000004340 26 6 0.000000223 -0.000001341 -0.000001437 27 6 -0.000000078 0.000000725 -0.000000580 28 6 0.000000148 -0.000000800 -0.000001314 29 6 -0.000000140 0.000001410 -0.000000275 30 6 -0.000000062 0.000000601 -0.000000656 31 6 -0.000000347 0.000001102 -0.000000272 32 1 0.000000073 -0.000001220 -0.000001925 33 1 0.000000136 -0.000001143 0.000001400 34 1 0.000000304 -0.000002184 0.000000748 35 1 -0.000000274 0.000001784 -0.000002247 36 1 -0.000000220 0.000001420 -0.000002538 37 1 -0.000000110 0.000000582 -0.000003636 38 1 -0.000000240 0.000001420 0.000001453 39 1 -0.000000415 0.000002722 0.000000543 40 1 0.000000130 -0.000001030 -0.000000319 41 1 -0.000000485 0.000003377 0.000000581 42 1 0.000000334 -0.000002412 0.000002918 43 1 0.000000493 -0.000003567 -0.000001810 44 1 -0.000000136 0.000001331 0.000005267 45 1 0.000000340 -0.000002465 -0.000001977 46 1 -0.000000210 0.000001402 -0.000000279 47 1 0.000000166 -0.000001430 -0.000001520 48 1 -0.000000365 0.000002452 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005267 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000453 RMS 0.000000085 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= -4.09D-12 DEPred=-1.39D-11 R= 2.94D-01 Trust test= 2.94D-01 RLast= 1.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-8.04104634D-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= 3.02648250D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 -0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 -0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 0.00000 0.00000 1.87569 A3 2.09721 -0.00000 0.00000 -0.00000 -0.00000 2.09720 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 -0.00000 0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 -0.00000 0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 -0.00000 0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85630 0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 0.00000 0.00000 -0.00000 -0.00000 1.89944 A20 1.87471 0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A22 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A25 1.94837 -0.00000 0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 -0.00000 0.00000 0.00000 0.00000 1.90769 A27 2.14558 -0.00000 0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 0.00000 0.00000 0.00000 0.00000 2.10632 A29 2.03128 0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 0.00000 0.00000 0.00000 0.00000 1.92431 A31 1.92868 -0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 -0.00000 0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18366 -0.00000 0.00000 -0.00000 -0.00000 2.18366 A39 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 2.04210 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2.11133 A59 2.25062 0.00000 0.00000 0.00000 0.00000 2.25062 A60 2.06846 0.00000 0.00000 -0.00000 -0.00000 2.06846 A61 2.08445 0.00000 0.00000 0.00000 0.00000 2.08445 A62 2.13027 -0.00000 0.00000 -0.00000 -0.00000 2.13027 A63 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A64 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A65 2.07764 -0.00000 0.00000 -0.00000 -0.00000 2.07764 A66 2.00330 -0.00000 0.00000 -0.00000 -0.00000 2.00330 A67 2.12355 0.00000 0.00000 0.00000 0.00000 2.12355 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10725 -0.00000 0.00000 -0.00000 -0.00000 2.10725 A70 2.10143 0.00000 0.00000 0.00000 0.00000 2.10143 A71 2.07443 0.00000 0.00000 -0.00000 -0.00000 2.07443 A72 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A75 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A76 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A77 2.09460 0.00000 0.00000 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-0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 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=-8.325571D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758888 -1.708902 2.595366 2 9 0 -3.549898 -0.981853 1.771370 3 9 0 -6.992980 -0.952871 -1.393262 4 8 0 -0.814892 0.231183 -1.270368 5 7 0 -2.111714 2.017692 0.699426 6 7 0 1.553703 -1.055954 0.250855 7 7 0 -1.843969 2.724643 -0.423026 8 7 0 -3.651458 3.571091 0.626959 9 7 0 8.626112 1.001767 -1.667480 10 6 0 -1.512628 -0.224622 -0.138025 11 6 0 -0.879759 -1.584684 0.284831 12 6 0 -1.359969 0.815566 0.999488 13 6 0 -2.998397 -0.432619 -0.467545 14 6 0 -0.817431 -2.562703 -0.892865 15 6 0 0.487347 -1.413750 0.896261 16 6 0 -3.943222 -0.796303 0.490269 17 6 0 -3.470652 -0.255253 -1.767944 18 6 0 2.655983 -0.987377 1.076716 19 6 0 -5.286859 -0.977062 0.213090 20 6 0 -4.810288 -0.426551 -2.099263 21 6 0 -3.195486 2.528516 1.301642 22 6 0 2.413461 -1.305291 2.384416 23 6 0 -5.696582 -0.784488 -1.096936 24 6 0 3.950453 -0.574596 0.500785 25 6 0 -2.794196 3.643725 -0.420097 26 6 0 5.148903 -0.723975 1.209461 27 6 0 3.985156 -0.018172 -0.783517 28 6 0 6.353256 -0.318259 0.657503 29 6 0 5.184371 0.389020 -1.346553 30 6 0 6.374162 0.241675 -0.625170 31 6 0 7.619607 0.661848 -1.202077 32 1 0 -1.533297 -2.001979 1.055961 33 1 0 -0.304783 1.077911 1.097329 34 1 0 -1.724103 0.427694 1.949755 35 1 0 -0.155904 -2.177043 -1.669251 36 1 0 -1.812410 -2.713217 -1.318429 37 1 0 -0.436381 -3.529185 -0.554805 38 1 0 -1.006723 1.179319 -1.369370 39 1 0 -2.756413 0.018033 -2.534808 40 1 0 -5.984391 -1.255924 0.992396 41 1 0 -5.164702 -0.286466 -3.113103 42 1 0 -3.603710 2.118375 2.213940 43 1 0 3.097938 -1.312056 3.219586 44 1 0 -2.863424 4.390507 -1.197700 45 1 0 5.150333 -1.171959 2.196973 46 1 0 3.058041 0.092325 -1.333320 47 1 0 7.277071 -0.438567 1.211709 48 1 0 5.203436 0.821609 -2.340402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446707 0.000000 3 F 8.750554 4.676596 0.000000 4 O 4.602675 4.266601 6.291730 0.000000 5 N 5.071730 3.494955 6.085257 2.958623 0.000000 6 N 2.560235 5.325805 8.703995 3.095332 4.804559 7 N 5.961701 4.632892 6.401389 2.827425 1.353280 8 N 7.155705 4.695668 5.976061 4.775033 2.188404 9 N 9.349481 12.806860 15.743311 9.480720 11.042429 10 C 3.851532 2.893035 5.669234 1.405986 2.467427 11 C 2.835342 3.114939 6.370766 2.391699 3.829715 12 C 3.661874 2.936376 6.370513 2.406420 1.449229 13 C 5.012736 2.370349 4.133316 2.419267 2.855180 14 C 3.921928 4.130812 6.401512 2.819276 5.019022 15 C 1.745798 4.153516 7.836428 3.015943 4.309136 16 C 5.232027 1.352905 3.587928 3.733901 3.364036 17 C 6.248246 3.613997 3.610243 2.745408 3.619517 18 C 2.534929 6.244640 9.960144 4.363561 5.648337 19 C 6.539257 2.333515 2.343459 4.864051 4.391654 20 C 7.395924 4.108375 2.353634 4.133143 4.592308 21 C 5.938561 3.559346 5.814080 4.190489 1.340958 22 C 1.716104 6.003506 10.142789 5.112774 5.861622 23 C 7.494047 3.588090 1.340451 4.989246 4.891872 24 C 3.982462 7.618104 11.112570 5.147307 6.596156 25 C 7.097045 5.173934 6.301233 4.035597 2.088803 26 C 4.707764 8.720744 12.419818 6.529067 7.777752 27 C 4.968322 8.014560 11.034714 4.831114 6.596642 28 C 6.081624 9.987668 13.517780 7.443179 8.781465 29 C 6.286883 9.374870 12.251152 6.001822 7.750578 30 C 6.760762 10.282382 13.442372 7.217955 8.770340 31 C 8.192099 11.674801 14.702774 8.445762 10.007628 32 H 2.776648 2.370474 6.075151 3.303774 4.076694 33 H 3.337940 3.902272 7.420182 2.565765 2.075213 34 H 3.338727 2.313476 6.390837 3.351787 2.059529 35 H 4.386680 4.978509 6.951285 2.528423 5.199194 36 H 4.789365 3.945040 5.471994 3.109155 5.151973 37 H 3.829579 4.646932 7.094321 3.846514 5.928548 38 H 5.213285 4.582865 6.354689 0.972400 2.490741 39 H 6.454327 4.491387 4.493804 2.326746 3.856752 40 H 6.945971 2.570733 2.607768 5.835692 5.079372 41 H 8.348584 5.191265 2.597027 4.752313 5.400487 42 H 5.815995 3.132121 5.825084 4.845555 2.128366 43 H 2.453221 6.811761 11.101081 6.152358 6.676743 44 H 8.044333 6.176478 6.755973 4.636997 3.129602 45 H 4.442050 8.712708 12.664826 7.040963 8.071792 46 H 4.895416 7.379554 10.105396 3.875932 5.879239 47 H 6.783433 10.855028 14.514983 8.490531 9.718277 48 H 7.107693 9.837682 12.361165 6.141160 8.011403 6 7 8 9 10 6 N 0.000000 7 N 5.127495 0.000000 8 N 6.974575 2.255207 0.000000 9 N 7.611386 10.683612 12.751651 0.000000 10 C 3.200738 2.981472 4.423486 10.326535 0.000000 11 C 2.490471 4.472255 5.863564 10.043049 1.558557 12 C 3.542954 2.429481 3.603140 10.337757 1.548945 13 C 4.650404 3.361992 4.201681 11.773977 1.536019 14 C 3.033260 5.406530 6.925677 10.123536 2.553372 15 C 1.296797 4.929691 6.484664 8.868314 2.546306 16 C 5.508259 4.199766 4.379263 12.879328 2.574753 17 C 5.473647 3.651669 4.517650 12.162314 2.547829 18 C 1.379048 6.023113 7.795237 6.865111 4.408482 19 C 6.841120 5.095170 4.850930 14.178260 3.864487 20 C 6.813192 4.640996 4.975572 13.519001 3.842108 21 C 6.042133 2.199897 1.322903 12.284007 3.533329 22 C 2.313750 6.499832 7.978158 7.767717 4.790066 23 C 7.379490 5.254597 5.111303 14.444923 4.328791 24 C 2.457353 6.731548 8.659774 5.389628 5.511426 25 C 6.437498 1.321987 1.355175 11.788102 4.084861 26 C 3.735586 7.966068 9.809855 4.831766 6.814769 27 C 2.838817 6.452262 8.555123 4.833233 5.539397 28 C 4.872912 8.810295 10.734164 3.509116 7.906565 29 C 4.221542 7.463619 9.596468 3.510561 6.832781 30 C 5.068342 8.587413 10.637945 2.595271 7.915567 31 C 6.469702 9.717063 11.783291 1.159827 9.236653 32 H 3.327570 4.962346 5.977438 10.938611 2.141268 33 H 2.953620 2.718878 4.199693 9.349378 2.163696 34 H 3.978879 3.304609 3.917325 10.979112 2.197513 35 H 2.804711 5.331901 7.108623 9.339628 2.827951 36 H 4.066926 5.511177 6.830751 11.085382 2.770619 37 H 3.275117 6.411634 7.883350 10.192956 3.500308 38 H 3.765283 1.996140 4.086627 9.639083 1.934736 39 H 5.243135 3.552170 4.839637 11.457830 2.711172 40 H 7.577118 5.915355 5.373658 15.021282 4.726319 41 H 7.552833 5.227864 5.581999 13.926088 4.710897 42 H 6.366237 3.227668 2.152016 12.879472 3.923518 43 H 3.356132 7.347518 8.724746 7.732911 5.806323 44 H 7.160535 2.101074 2.149842 11.988065 4.924122 45 H 4.091037 8.424260 10.120918 5.633838 7.123532 46 H 2.468033 5.638034 7.807809 5.651741 4.734998 47 H 5.836210 9.791405 11.655557 3.490588 8.895300 48 H 4.853906 7.547436 9.735195 3.492849 7.144969 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532114 3.909994 3.078111 0.000000 15 C 1.507329 2.897082 3.869496 2.494696 0.000000 16 C 3.169945 3.087170 1.393689 3.847570 4.491771 17 C 3.562864 3.641471 1.394819 3.623489 4.909771 18 C 3.672238 4.402776 5.887658 4.292495 2.217508 19 C 4.449368 4.387755 2.448824 4.869618 5.830855 20 C 4.740700 4.801022 2.438337 4.686304 6.165441 21 C 4.828552 2.528758 3.455023 6.032538 5.410088 22 C 3.915560 4.544759 6.179276 4.770778 2.436449 23 C 5.074582 5.075567 2.792874 5.197097 6.527617 24 C 4.939419 5.511972 7.017431 5.350472 3.585203 25 C 5.612331 3.474293 4.081731 6.530763 6.170849 26 C 6.159588 6.691763 8.323205 6.587703 4.722710 27 C 5.221372 5.696015 7.002972 5.436123 4.123586 28 C 7.352497 7.803612 9.419779 7.672022 5.972101 29 C 6.582598 6.965216 8.270758 6.703740 5.508378 30 C 7.535453 7.923739 9.398105 7.723678 6.301569 31 C 8.916110 9.246799 10.699505 9.037530 7.718825 32 H 1.093567 2.823436 2.632581 2.150535 2.110573 33 H 2.842563 1.091703 3.462093 4.180641 2.622266 34 H 2.744914 1.089057 2.864840 4.224336 3.064519 35 H 2.166401 4.186603 3.544979 1.090471 2.752860 36 H 2.171145 4.246145 2.707711 1.092585 3.447078 37 H 2.163945 4.705922 4.019983 1.092507 2.726523 38 H 3.223696 2.422517 2.716321 3.776985 3.753577 39 H 3.747119 3.882958 2.129605 3.621578 4.933986 40 H 5.163913 5.067188 3.424239 5.653260 6.474375 41 H 5.620682 5.709980 3.422457 5.386045 7.020785 42 H 4.985381 2.864713 3.750245 6.271211 5.563177 43 H 4.950675 5.415584 7.178695 5.814335 3.496194 44 H 6.468055 4.457378 4.879948 7.254388 7.021520 45 H 6.339450 6.911458 8.605119 6.862614 4.847035 46 H 4.575701 5.048156 6.140486 4.718310 3.721258 47 H 8.288942 8.730197 10.411780 8.629145 6.866647 48 H 7.048926 7.364319 8.505924 7.056895 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627966 6.794391 0.000000 19 C 1.383786 2.782825 7.989661 0.000000 20 C 2.755757 1.390590 8.133054 2.424285 0.000000 21 C 3.503121 4.153004 6.830211 4.224673 4.786038 22 C 6.652388 7.277874 1.367467 8.007328 8.547404 23 C 2.365087 2.384347 8.633150 1.386047 1.385025 24 C 7.896794 7.766718 1.475716 9.250550 9.139625 25 C 4.675775 4.180468 7.306983 5.288286 4.842662 26 C 9.120811 9.131339 2.510309 10.486273 10.498647 27 C 8.067663 7.524252 2.483249 9.374591 8.902685 28 C 10.308925 10.119087 3.780646 11.667210 11.499400 29 C 9.385726 8.689193 3.762904 10.674517 10.056090 30 C 10.429286 9.923367 4.269876 11.754463 11.300947 31 C 11.776639 11.142491 5.705296 13.086847 12.509670 32 H 2.753434 3.844325 4.310442 3.981220 4.814154 33 H 4.137564 4.473236 3.609983 5.461307 5.725485 34 H 2.924510 4.163909 4.685058 4.205066 5.162250 35 H 4.573155 3.832828 4.106380 5.595521 4.991234 36 H 3.389145 2.998903 5.355538 4.175114 3.850430 37 H 4.567139 4.625704 4.322657 5.534449 5.580569 38 H 3.998045 2.878854 4.908496 5.047150 4.192692 39 H 3.350037 1.083006 6.583919 3.865787 2.146103 40 H 2.151686 3.865191 8.644957 1.082420 3.409506 41 H 3.838781 2.163384 8.899942 3.399324 1.083099 42 H 3.403183 4.637587 7.079741 4.051928 5.151330 43 H 7.569221 8.314966 2.211930 8.913813 9.571537 44 H 5.560414 4.719851 8.034828 6.055920 5.273249 45 H 9.259950 9.533220 2.740589 10.625852 10.873235 46 H 7.289226 6.552368 2.671270 8.554082 7.922531 47 H 11.249151 11.154616 4.655520 12.615052 12.532634 48 H 9.710390 8.759403 4.630188 10.945402 10.094093 21 22 23 24 25 21 C 0.000000 22 C 6.879736 0.000000 23 C 4.794231 8.841032 0.000000 24 C 7.831674 2.538568 9.780698 0.000000 25 C 2.090242 7.712182 5.337699 8.008280 0.000000 26 C 8.956340 3.033330 11.088177 1.400292 9.210053 27 C 7.899059 3.763337 9.717074 1.400087 7.713701 28 C 9.984864 4.413439 12.185813 2.421514 10.026685 29 C 9.045020 4.946591 10.946898 2.421522 8.666543 30 C 10.025986 5.209402 12.123466 2.794359 9.781349 31 C 11.256966 6.620916 13.394918 4.229802 10.860496 32 H 4.832040 4.222210 4.842540 5.693606 5.970141 33 H 3.240703 3.837330 6.111860 4.603660 3.883704 34 H 2.645463 4.506839 5.150952 5.941774 4.135717 35 H 6.340942 4.877890 5.741591 4.913152 6.511705 36 H 6.021082 5.792349 4.342332 6.410447 6.494737 37 H 6.910485 4.659004 5.957935 5.393345 7.551694 38 H 3.707468 5.653482 5.091712 5.580976 3.188961 39 H 4.605828 7.257930 3.369882 7.385668 4.197507 40 H 4.711221 8.512583 2.161110 9.970306 6.014901 41 H 5.593916 9.417498 2.143793 9.809651 5.321464 42 H 1.080347 6.925092 4.875308 8.200754 3.149628 43 H 7.618116 1.079845 9.810927 2.943214 8.516121 44 H 3.134324 8.550976 5.900637 8.600350 1.080344 45 H 9.173212 2.746522 11.342642 2.161853 9.651705 46 H 7.210038 4.023727 8.801596 2.145956 6.906163 47 H 10.885132 5.077515 13.182002 3.404453 10.989008 48 H 9.312352 5.884859 11.087658 3.404658 8.695633 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805046 6.145933 8.074119 7.524361 8.389761 33 H 5.744742 4.810672 6.817054 6.047971 6.947993 34 H 7.008037 6.345487 8.214017 7.654682 8.499808 35 H 6.208008 4.753275 7.158074 5.933578 7.041453 36 H 7.668584 6.415697 8.736031 7.653732 8.731091 37 H 6.494400 5.650620 7.607818 6.897249 7.785103 38 H 6.940075 5.166824 7.779476 6.241374 7.477331 39 H 8.778619 6.965421 9.658676 8.037763 9.330816 40 H 11.148108 10.201851 12.377758 11.528996 12.553611 41 H 11.191354 9.445573 12.119481 10.520470 11.815842 42 H 9.257223 8.434481 10.368262 9.638369 10.542318 43 H 2.931365 4.299550 4.260164 5.300612 5.284873 44 H 9.805597 8.155431 10.514820 8.988941 10.142662 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261739 3.316124 0.000000 34 H 9.863761 2.595878 1.778730 0.000000 35 H 8.290725 3.058536 4.274443 4.726638 0.000000 36 H 10.018360 2.494292 4.741464 4.533668 1.776111 37 H 9.103991 2.475914 4.896142 4.856742 1.774528 38 H 8.643456 4.034869 2.566634 3.477955 3.475484 39 H 10.481052 4.297684 4.508464 4.620042 3.511438 40 H 13.912667 4.513632 6.141314 4.679867 6.473336 41 H 12.961090 5.788884 6.573285 6.162814 5.545002 42 H 11.821737 4.754455 3.634873 2.541874 6.739225 43 H 6.625171 5.158062 4.668451 5.281219 5.936028 44 H 11.126403 6.907395 4.773583 5.187333 7.119392 45 H 4.584070 6.830940 6.002452 7.062426 6.641840 46 H 4.598855 5.583471 4.264742 5.810331 3.948711 47 H 2.674809 8.949362 7.732871 9.072830 8.159126 48 H 2.675666 8.055526 6.498013 8.157905 6.177773 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975370 4.812361 0.000000 39 H 3.135355 4.678218 2.401717 0.000000 40 H 4.986886 6.192089 6.023746 4.948128 0.000000 41 H 4.510858 6.278307 4.741088 2.495395 4.297308 42 H 6.247453 7.042220 4.523967 5.261174 4.306472 43 H 6.831424 5.626109 6.641816 8.315986 9.351589 44 H 7.182068 8.308152 3.713292 4.573602 6.813159 45 H 7.950680 6.658841 7.493774 9.290988 11.200005 46 H 5.620727 5.092387 4.207750 5.937758 9.433572 47 H 9.705374 8.495282 8.826141 10.719873 13.288436 48 H 7.922217 7.343384 6.295787 8.002670 11.857114 41 42 43 44 45 41 H 0.000000 42 H 6.049573 0.000000 43 H 10.460689 7.595477 0.000000 44 H 5.553263 4.165320 9.357857 0.000000 45 H 11.635331 9.351997 2.297322 10.328849 0.000000 46 H 8.421674 7.814528 4.764750 7.318231 4.294074 47 H 13.172882 11.222023 4.718019 11.487160 2.455936 48 H 10.455772 9.999473 6.316575 8.894776 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833373 0.0627954 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6020229714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5598840260 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2256 1856. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 3352 2937. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.31D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000351 -0.000002754 -0.000001865 2 9 0.000000264 -0.000001925 -0.000000368 3 9 -0.000000219 0.000001540 0.000000151 4 8 -0.000000141 0.000001379 0.000000496 5 7 0.000000181 -0.000000744 0.000002592 6 7 0.000000039 -0.000000465 -0.000001297 7 7 -0.000000097 0.000000334 0.000003190 8 7 0.000000244 -0.000000584 0.000004559 9 7 -0.000000287 0.000001616 -0.000000120 10 6 0.000000021 0.000000064 0.000000074 11 6 0.000000050 -0.000000240 -0.000001521 12 6 0.000000204 -0.000001140 0.000001183 13 6 -0.000000131 0.000000481 0.000000098 14 6 -0.000000145 0.000000890 -0.000002594 15 6 0.000000143 -0.000000998 -0.000001416 16 6 0.000000055 -0.000000548 -0.000000186 17 6 -0.000000300 0.000001989 0.000000399 18 6 0.000000128 -0.000001106 -0.000001372 19 6 0.000000031 -0.000000227 -0.000000133 20 6 -0.000000354 0.000002311 0.000000395 21 6 0.000000219 -0.000001304 0.000003294 22 6 0.000000363 -0.000002645 -0.000001697 23 6 -0.000000155 0.000001203 0.000000127 24 6 0.000000083 -0.000000604 -0.000001136 25 6 -0.000000110 0.000000506 0.000004588 26 6 0.000000166 -0.000001374 -0.000001496 27 6 -0.000000159 0.000000792 -0.000000558 28 6 0.000000071 -0.000000846 -0.000001154 29 6 -0.000000299 0.000001368 -0.000000308 30 6 -0.000000116 0.000000554 -0.000000580 31 6 0.000000027 0.000001304 -0.000000504 32 1 0.000000189 -0.000001140 -0.000001822 33 1 0.000000181 -0.000001207 0.000001304 34 1 0.000000322 -0.000002145 0.000000845 35 1 -0.000000292 0.000001759 -0.000002203 36 1 -0.000000237 0.000001406 -0.000002548 37 1 -0.000000125 0.000000567 -0.000003641 38 1 -0.000000188 0.000001471 0.000001546 39 1 -0.000000386 0.000002761 0.000000548 40 1 0.000000161 -0.000001066 -0.000000325 41 1 -0.000000489 0.000003401 0.000000598 42 1 0.000000368 -0.000002352 0.000002952 43 1 0.000000495 -0.000003517 -0.000001793 44 1 -0.000000146 0.000001266 0.000005297 45 1 0.000000338 -0.000002444 -0.000001972 46 1 -0.000000188 0.000001384 -0.000000264 47 1 0.000000214 -0.000001418 -0.000001512 48 1 -0.000000342 0.000002446 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005297 RMS 0.000001451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000066 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= 3.27D-11 DEPred=-8.33D-12 R=-3.93D+00 Trust test=-3.93D+00 RLast= 3.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-7.91108317D-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= 3.02648252D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 -0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 -0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 -0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 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1.87569 A3 2.09720 0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 -0.00000 0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 -0.00000 0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 -0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 0.00000 0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 -0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 -0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 -0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 -0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 -0.00000 0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 -0.00000 0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 0.00000 -0.00000 -0.00000 1.87471 A21 1.93250 0.00000 0.00000 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1.20625 D48 -3.06601 -0.00000 0.00000 -0.00001 -0.00001 -3.06602 D49 0.07039 -0.00000 0.00000 -0.00001 -0.00001 0.07038 D50 1.15480 -0.00000 0.00000 -0.00001 -0.00001 1.15479 D51 -1.99198 -0.00000 0.00000 -0.00001 -0.00001 -1.99200 D52 -0.96379 -0.00000 0.00000 -0.00001 -0.00001 -0.96380 D53 2.17261 -0.00000 0.00000 -0.00001 -0.00001 2.17260 D54 1.11837 -0.00000 0.00000 0.00000 0.00000 1.11837 D55 -0.98362 -0.00000 0.00000 0.00000 0.00000 -0.98361 D56 -3.07213 -0.00000 0.00000 0.00000 0.00000 -3.07212 D57 -1.07085 0.00000 0.00000 0.00000 0.00000 -1.07085 D58 3.11035 0.00000 0.00000 0.00000 0.00000 3.11036 D59 1.02184 0.00000 0.00000 0.00000 0.00000 1.02185 D60 -3.12354 0.00000 0.00000 0.00000 0.00000 -3.12354 D61 1.05766 -0.00000 0.00000 0.00000 0.00000 1.05766 D62 -1.03085 0.00000 0.00000 0.00000 0.00000 -1.03085 D63 1.93035 -0.00000 0.00000 -0.00001 -0.00001 1.93033 D64 -1.21996 -0.00000 0.00000 -0.00001 -0.00001 -1.21997 D65 -2.17243 -0.00000 0.00000 -0.00001 -0.00001 -2.17244 D66 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0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 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 0.000016 0.000004 NO Predicted change in Energy=-1.776884D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758883 -1.708875 2.595367 2 9 0 -3.549893 -0.981884 1.771362 3 9 0 -6.992981 -0.952893 -1.393264 4 8 0 -0.814896 0.231190 -1.270370 5 7 0 -2.111723 2.017693 0.699426 6 7 0 1.553705 -1.055949 0.250852 7 7 0 -1.843990 2.724640 -0.423032 8 7 0 -3.651452 3.571108 0.626981 9 7 0 8.626129 1.001730 -1.667481 10 6 0 -1.512632 -0.224619 -0.138028 11 6 0 -0.879757 -1.584680 0.284826 12 6 0 -1.359977 0.815567 0.999486 13 6 0 -2.998400 -0.432622 -0.467549 14 6 0 -0.817425 -2.562698 -0.892871 15 6 0 0.487347 -1.413741 0.896257 16 6 0 -3.943220 -0.796323 0.490264 17 6 0 -3.470659 -0.255243 -1.767944 18 6 0 2.655982 -0.987363 1.076716 19 6 0 -5.286856 -0.977090 0.213085 20 6 0 -4.810295 -0.426547 -2.099262 21 6 0 -3.195480 2.528530 1.301659 22 6 0 2.413456 -1.305265 2.384419 23 6 0 -5.696584 -0.784503 -1.096939 24 6 0 3.950455 -0.574591 0.500785 25 6 0 -2.794208 3.643731 -0.420089 26 6 0 5.148903 -0.723971 1.209465 27 6 0 3.985164 -0.018176 -0.783520 28 6 0 6.353259 -0.318265 0.657507 29 6 0 5.184382 0.389007 -1.346557 30 6 0 6.374171 0.241661 -0.625171 31 6 0 7.619619 0.661821 -1.202078 32 1 0 -1.533293 -2.001977 1.055956 33 1 0 -0.304792 1.077914 1.097329 34 1 0 -1.724111 0.427692 1.949752 35 1 0 -0.155897 -2.177037 -1.669255 36 1 0 -1.812404 -2.713213 -1.318436 37 1 0 -0.436375 -3.529180 -0.554809 38 1 0 -1.006731 1.179325 -1.369371 39 1 0 -2.756424 0.018057 -2.534806 40 1 0 -5.984384 -1.255966 0.992389 41 1 0 -5.164712 -0.286451 -3.113100 42 1 0 -3.603693 2.118396 2.213965 43 1 0 3.097931 -1.312022 3.219591 44 1 0 -2.863441 4.390511 -1.197693 45 1 0 5.150328 -1.171948 2.196980 46 1 0 3.058050 0.092322 -1.333327 47 1 0 7.277072 -0.438574 1.211715 48 1 0 5.203451 0.821588 -2.340409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446690 0.000000 3 F 8.750547 4.676596 0.000000 4 O 4.602669 4.266602 6.291732 0.000000 5 N 5.071714 3.494974 6.085262 2.958623 0.000000 6 N 2.560235 5.325800 8.703998 3.095338 4.804567 7 N 5.961688 4.632903 6.401383 2.827421 1.353280 8 N 7.155685 4.695707 5.976102 4.775044 2.188404 9 N 9.349482 12.806868 15.743326 9.480737 11.042459 10 C 3.851525 2.893035 5.669235 1.405986 2.467429 11 C 2.835342 3.114928 6.370765 2.391699 3.829716 12 C 3.661859 2.936384 6.370512 2.406420 1.449229 13 C 5.012729 2.370349 4.133316 2.419268 2.855183 14 C 3.921934 4.130797 6.401512 2.819277 5.019024 15 C 1.745798 4.153507 7.836428 3.015943 4.309135 16 C 5.232015 1.352905 3.587928 3.733902 3.364048 17 C 6.248244 3.613997 3.610243 2.745409 3.619512 18 C 2.534929 6.244634 9.960145 4.363563 5.648338 19 C 6.539246 2.333515 2.343459 4.864053 4.391665 20 C 7.395921 4.108375 2.353634 4.133145 4.592304 21 C 5.938541 3.559387 5.814114 4.190499 1.340958 22 C 1.716103 6.003494 10.142786 5.112772 5.861612 23 C 7.494040 3.588090 1.340451 4.989247 4.891877 24 C 3.982462 7.618102 11.112575 5.147315 6.596165 25 C 7.097028 5.173957 6.301247 4.035602 2.088803 26 C 4.707763 8.720739 12.419820 6.529074 7.777760 27 C 4.968323 8.014564 11.034724 4.831126 6.596660 28 C 6.081623 9.987667 13.517786 7.443189 8.781479 29 C 6.286884 9.374877 12.251165 6.001837 7.750601 30 C 6.760762 10.282386 13.442383 7.217969 8.770361 31 C 8.192099 11.674807 14.702787 8.445778 10.007654 32 H 2.776647 2.370458 6.075150 3.303774 4.076695 33 H 3.337921 3.902277 7.420182 2.565765 2.075213 34 H 3.338712 2.313484 6.390834 3.351787 2.059530 35 H 4.386685 4.978498 6.951288 2.528428 5.199199 36 H 4.789370 3.945025 5.471993 3.109154 5.151974 37 H 3.829590 4.646911 7.094318 3.846516 5.928550 38 H 5.213276 4.582870 6.354692 0.972400 2.490741 39 H 6.454328 4.491387 4.493804 2.326748 3.856740 40 H 6.945957 2.570733 2.607769 5.835694 5.079388 41 H 8.348584 5.191265 2.597027 4.752315 5.400479 42 H 5.815973 3.132177 5.825134 4.845568 2.128366 43 H 2.453221 6.811748 11.101076 6.152355 6.676730 44 H 8.044318 6.176499 6.755983 4.637000 3.129602 45 H 4.442048 8.712699 12.664825 7.040967 8.071794 46 H 4.895418 7.379561 10.105409 3.875946 5.879259 47 H 6.783432 10.855025 14.514987 8.490541 9.718290 48 H 7.107694 9.837693 12.361182 6.141177 8.011432 6 7 8 9 10 6 N 0.000000 7 N 5.127504 0.000000 8 N 6.974582 2.255207 0.000000 9 N 7.611388 10.683653 12.751677 0.000000 10 C 3.200744 2.981468 4.423499 10.326550 0.000000 11 C 2.490471 4.472252 5.863575 10.043051 1.558557 12 C 3.542961 2.429482 3.603141 10.337780 1.548945 13 C 4.650409 3.361985 4.201706 11.773992 1.536020 14 C 3.033258 5.406526 6.925694 10.123531 2.553373 15 C 1.296797 4.929690 6.484666 8.868315 2.546306 16 C 5.508258 4.199769 4.379301 12.879340 2.574753 17 C 5.473655 3.651650 4.517668 12.162333 2.547829 18 C 1.379048 6.023118 7.795233 6.865112 4.408484 19 C 6.841120 5.095172 4.850975 14.178272 3.864487 20 C 6.813199 4.640980 4.975597 13.519019 3.842108 21 C 6.042139 2.199896 1.322903 12.284028 3.533342 22 C 2.313750 6.499827 7.978140 7.767717 4.790063 23 C 7.379493 5.254590 5.111342 14.444939 4.328791 24 C 2.457353 6.731564 8.659777 5.389628 5.511432 25 C 6.437507 1.321988 1.355175 11.788140 4.084865 26 C 3.735585 7.966084 9.809854 4.831766 6.814773 27 C 2.838819 6.452288 8.555138 4.833234 5.539408 28 C 4.872912 8.810319 10.734170 3.509116 7.906573 29 C 4.221543 7.463651 9.596489 3.510561 6.832794 30 C 5.068342 8.587444 10.637961 2.595271 7.915578 31 C 6.469703 9.717100 11.783313 1.159827 9.236666 32 H 3.327569 4.962342 5.977449 10.938611 2.141267 33 H 2.953627 2.718884 4.199688 9.349403 2.163696 34 H 3.978886 3.304609 3.917325 10.979133 2.197513 35 H 2.804708 5.331901 7.108642 9.339622 2.827953 36 H 4.066924 5.511169 6.830772 11.085377 2.770618 37 H 3.275115 6.411630 7.883365 10.192946 3.500308 38 H 3.765290 1.996135 4.086637 9.639108 1.934736 39 H 5.243147 3.552143 4.839644 11.457852 2.711172 40 H 7.577115 5.915362 5.373709 15.021291 4.726319 41 H 7.552842 5.227842 5.582018 13.926109 4.710898 42 H 6.366242 3.227668 2.152016 12.879484 3.923535 43 H 3.356132 7.347511 8.724721 7.732910 5.806319 44 H 7.160545 2.101074 2.149841 11.988109 4.924125 45 H 4.091035 8.424271 10.120910 5.633837 7.123534 46 H 2.468036 5.638060 7.807828 5.651741 4.735010 47 H 5.836210 9.791429 11.655561 3.490587 8.895307 48 H 4.853908 7.547474 9.735224 3.492850 7.144985 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526253 2.528754 0.000000 14 C 1.532115 3.909994 3.078112 0.000000 15 C 1.507329 2.897081 3.869496 2.494697 0.000000 16 C 3.169940 3.087173 1.393689 3.847562 4.491766 17 C 3.562870 3.641467 1.394819 3.623500 4.909776 18 C 3.672238 4.402778 5.887660 4.292495 2.217508 19 C 4.449364 4.387758 2.448824 4.869610 5.830851 20 C 4.740705 4.801018 2.438337 4.686313 6.165444 21 C 4.828562 2.528759 3.455048 6.032554 5.410089 22 C 3.915560 4.544751 6.179273 4.770781 2.436449 23 C 5.074582 5.075567 2.792874 5.197097 6.527617 24 C 4.939419 5.511981 7.017437 5.350470 3.585204 25 C 5.612335 3.474294 4.081739 6.530769 6.170850 26 C 6.159587 6.691770 8.323209 6.587701 4.722709 27 C 5.221374 5.696031 7.002983 5.436121 4.123588 28 C 7.352497 7.803624 9.419786 7.672019 5.972101 29 C 6.582600 6.965236 8.270771 6.703737 5.508380 30 C 7.535455 7.923757 9.398116 7.723674 6.301570 31 C 8.916112 9.246820 10.699518 9.037525 7.718826 32 H 1.093566 2.823434 2.632581 2.150534 2.110572 33 H 2.842561 1.091703 3.462093 4.180640 2.622262 34 H 2.744914 1.089058 2.864838 4.224336 3.064519 35 H 2.166401 4.186606 3.544983 1.090471 2.752861 36 H 2.171144 4.246144 2.707710 1.092585 3.447079 37 H 2.163945 4.705922 4.019983 1.092507 2.726526 38 H 3.223696 2.422517 2.716322 3.776987 3.753576 39 H 3.747128 3.882951 2.129605 3.621597 4.933994 40 H 5.163906 5.067193 3.424239 5.653248 6.474368 41 H 5.620688 5.709975 3.422457 5.386058 7.020790 42 H 4.985396 2.864713 3.750278 6.271232 5.563178 43 H 4.950675 5.415574 7.178690 5.814339 3.496194 44 H 6.468058 4.457379 4.879953 7.254393 7.021521 45 H 6.339448 6.911460 8.605120 6.862612 4.847033 46 H 4.575705 5.048174 6.140499 4.718309 3.721261 47 H 8.288941 8.730208 10.411786 8.629141 6.866646 48 H 7.048929 7.364342 8.505940 7.056891 6.141200 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627963 6.794397 0.000000 19 C 1.383786 2.782825 7.989659 0.000000 20 C 2.755757 1.390590 8.133059 2.424285 0.000000 21 C 3.503159 4.153021 6.830206 4.224715 4.786060 22 C 6.652381 7.277875 1.367467 8.007322 8.547404 23 C 2.365087 2.384347 8.633151 1.386048 1.385025 24 C 7.896796 7.766727 1.475716 9.250551 9.139634 25 C 4.675794 4.180466 7.306985 5.288307 4.842663 26 C 9.120811 9.131348 2.510309 10.486273 10.498655 27 C 8.067671 7.524266 2.483250 9.374598 8.902698 28 C 10.308928 10.119098 3.780646 11.667213 11.499410 29 C 9.385736 8.689209 3.762905 10.674527 10.056106 30 C 10.429293 9.923382 4.269876 11.754470 11.300961 31 C 11.776649 11.142508 5.705296 13.086857 12.509686 32 H 2.753427 3.844330 4.310441 3.981214 4.814159 33 H 4.137566 4.473233 3.609984 5.461309 5.725483 34 H 2.924511 4.163904 4.685060 4.205066 5.162245 35 H 4.573151 3.832841 4.106380 5.595518 4.991246 36 H 3.389136 2.998914 5.355538 4.175105 3.850439 37 H 4.567127 4.625715 4.322659 5.534437 5.580577 38 H 3.998049 2.878851 4.908498 5.047154 4.192691 39 H 3.350037 1.083006 6.583928 3.865787 2.146102 40 H 2.151686 3.865191 8.644952 1.082420 3.409506 41 H 3.838781 2.163384 8.899949 3.399324 1.083099 42 H 3.403235 4.637614 7.079732 4.051986 5.151364 43 H 7.569212 8.314966 2.211930 8.913805 9.571536 44 H 5.560429 4.719845 8.034831 6.055937 5.273245 45 H 9.259946 9.533226 2.740588 10.625847 10.873239 46 H 7.289236 6.552384 2.671270 8.554092 7.922546 47 H 11.249153 11.154627 4.655520 12.615053 12.532644 48 H 9.710404 8.759422 4.630188 10.945416 10.094112 21 22 23 24 25 21 C 0.000000 22 C 6.879718 0.000000 23 C 4.794265 8.841029 0.000000 24 C 7.831676 2.538568 9.780703 0.000000 25 C 2.090241 7.712171 5.337712 8.008291 0.000000 26 C 8.956338 3.033330 11.088181 1.400292 9.210063 27 C 7.899071 3.763337 9.717085 1.400087 7.713723 28 C 9.984868 4.413439 12.185819 2.421514 10.026703 29 C 9.045037 4.946591 10.946911 2.421522 8.666572 30 C 10.025999 5.209402 12.123477 2.794359 9.781375 31 C 11.256983 6.620916 13.394931 4.229802 10.860529 32 H 4.832052 4.222209 4.842540 5.693605 5.970145 33 H 3.240696 3.837319 6.111860 4.603669 3.883704 34 H 2.645462 4.506832 5.150950 5.941782 4.135717 35 H 6.340958 4.877893 5.741595 4.913150 6.511715 36 H 6.021102 5.792352 4.342331 6.410446 6.494744 37 H 6.910498 4.659012 5.957932 5.393344 7.551700 38 H 3.707476 5.653478 5.091715 5.580986 3.188966 39 H 4.605835 7.257935 3.369882 7.385681 4.197496 40 H 4.711268 8.512573 2.161110 9.970305 6.014927 41 H 5.593933 9.417500 2.143793 9.809661 5.321459 42 H 1.080347 6.925070 4.875356 8.200751 3.149627 43 H 7.618092 1.079845 9.810922 2.943214 8.516105 44 H 3.134324 8.550967 5.900646 8.600363 1.080344 45 H 9.173203 2.746521 11.342642 2.161853 9.651707 46 H 7.210055 4.023727 8.801609 2.145956 6.906188 47 H 10.885134 5.077514 13.182007 3.404453 10.989025 48 H 9.312377 5.884860 11.087674 3.404658 8.695669 26 27 28 29 30 26 C 0.000000 27 C 2.413385 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805043 6.145934 8.074116 7.524362 8.389760 33 H 5.744750 4.810689 6.817067 6.047992 6.948012 34 H 7.008043 6.345502 8.214028 7.654700 8.499824 35 H 6.208006 4.753272 7.158071 5.933574 7.041449 36 H 7.668582 6.415696 8.736028 7.653729 8.731088 37 H 6.494397 5.650616 7.607813 6.897243 7.785096 38 H 6.940084 5.166841 7.779491 6.241395 7.477350 39 H 8.778631 6.965438 9.658691 8.037782 9.330834 40 H 11.148104 10.201856 12.377757 11.529005 12.553616 41 H 11.191364 9.445588 12.119494 10.520488 11.815858 42 H 9.257214 8.434489 10.368258 9.638380 10.542324 43 H 2.931365 4.299549 4.260163 5.300612 5.284872 44 H 9.805610 8.155455 10.514842 8.988975 10.142693 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261762 3.316121 0.000000 34 H 9.863780 2.595877 1.778730 0.000000 35 H 8.290720 3.058536 4.274444 4.726640 0.000000 36 H 10.018356 2.494293 4.741462 4.533667 1.776111 37 H 9.103982 2.475912 4.896141 4.856741 1.774528 38 H 8.643479 4.034868 2.566635 3.477955 3.475488 39 H 10.481072 4.297692 4.508460 4.620037 3.511460 40 H 13.912675 4.513622 6.141317 4.679869 6.473329 41 H 12.961109 5.788891 6.573281 6.162808 5.545018 42 H 11.821747 4.754473 3.634862 2.541873 6.739246 43 H 6.625170 5.158061 4.668438 5.281210 5.936031 44 H 11.126442 6.907397 4.773585 5.187333 7.119400 45 H 4.584070 6.830935 6.002454 7.062428 6.641838 46 H 4.598855 5.583475 4.264761 5.810348 3.948708 47 H 2.674809 8.949359 7.732883 9.072839 8.159123 48 H 2.675666 8.055528 6.498038 8.157926 6.177768 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975369 4.812363 0.000000 39 H 3.135373 4.678237 2.401709 0.000000 40 H 4.986873 6.192070 6.023752 4.948128 0.000000 41 H 4.510871 6.278321 4.741085 2.495395 4.297308 42 H 6.247481 7.042239 4.523976 5.261190 4.306537 43 H 6.831428 5.626118 6.641810 8.315989 9.351578 44 H 7.182072 8.308156 3.713295 4.573586 6.813182 45 H 7.950678 6.658839 7.493779 9.290998 11.199997 46 H 5.620727 5.092384 4.207769 5.937775 9.433581 47 H 9.705371 8.495276 8.826155 10.719887 13.288433 48 H 7.922213 7.343377 6.295813 8.002691 11.857126 41 42 43 44 45 41 H 0.000000 42 H 6.049602 0.000000 43 H 10.460690 7.595447 0.000000 44 H 5.553252 4.165320 9.357844 0.000000 45 H 11.635338 9.351980 2.297322 10.328856 0.000000 46 H 8.421691 7.814542 4.764749 7.318257 4.294074 47 H 13.172895 11.222016 4.718019 11.487181 2.455936 48 H 10.455793 9.999491 6.316574 8.894817 4.956299 46 47 48 46 H 0.000000 47 H 4.955728 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833372 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6008681040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5587292395 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3122 594. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000454 -0.000002942 -0.000001856 2 9 0.000000256 -0.000001856 -0.000000372 3 9 -0.000000208 0.000001570 0.000000170 4 8 -0.000000214 0.000001313 0.000000526 5 7 0.000000085 -0.000000837 0.000002574 6 7 0.000000056 -0.000000165 -0.000001257 7 7 0.000000013 0.000000634 0.000003614 8 7 0.000000050 -0.000000845 0.000004345 9 7 -0.000000195 0.000001771 -0.000000217 10 6 -0.000000088 0.000000221 0.000000071 11 6 0.000000011 -0.000000337 -0.000001464 12 6 0.000000185 -0.000000950 0.000001182 13 6 -0.000000069 0.000000561 0.000000091 14 6 -0.000000149 0.000001005 -0.000002516 15 6 0.000000066 -0.000000979 -0.000001550 16 6 0.000000108 -0.000000426 -0.000000178 17 6 -0.000000207 0.000001835 0.000000387 18 6 0.000000210 -0.000001296 -0.000001332 19 6 0.000000032 -0.000000140 -0.000000104 20 6 -0.000000294 0.000002228 0.000000381 21 6 0.000000290 -0.000001523 0.000003380 22 6 0.000000385 -0.000002654 -0.000001757 23 6 -0.000000220 0.000001208 0.000000146 24 6 0.000000025 -0.000000630 -0.000001172 25 6 0.000000061 0.000000481 0.000004311 26 6 0.000000206 -0.000001424 -0.000001529 27 6 -0.000000080 0.000000810 -0.000000512 28 6 0.000000133 -0.000000657 -0.000001489 29 6 -0.000000015 0.000001328 -0.000000168 30 6 0.000000032 0.000000624 -0.000000670 31 6 -0.000000526 0.000001017 -0.000000174 32 1 0.000000120 -0.000001193 -0.000001801 33 1 0.000000228 -0.000001238 0.000001338 34 1 0.000000279 -0.000002102 0.000000791 35 1 -0.000000264 0.000001792 -0.000002246 36 1 -0.000000221 0.000001417 -0.000002540 37 1 -0.000000103 0.000000578 -0.000003649 38 1 -0.000000244 0.000001448 0.000001503 39 1 -0.000000379 0.000002682 0.000000536 40 1 0.000000128 -0.000000977 -0.000000320 41 1 -0.000000480 0.000003348 0.000000592 42 1 0.000000325 -0.000002434 0.000002967 43 1 0.000000496 -0.000003541 -0.000001810 44 1 -0.000000135 0.000001329 0.000005282 45 1 0.000000318 -0.000002480 -0.000001928 46 1 -0.000000232 0.000001368 -0.000000283 47 1 0.000000145 -0.000001407 -0.000001514 48 1 -0.000000371 0.000002465 0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005282 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000550 RMS 0.000000119 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= -4.55D-11 DEPred=-1.78D-11 R= 2.56D+00 Trust test= 2.56D+00 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-2.61792348D-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= 3.02648242D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 0.00000 -0.00000 -0.00000 2.73864 R9 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 0.00000 0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 -0.00000 0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 -0.00000 0.00000 -0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 0.00000 0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 0.00000 0.00000 2.04156 R39 2.04061 -0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R42 2.04155 0.00000 0.00000 0.00000 0.00000 2.04155 R43 2.61830 0.00000 0.00000 0.00000 0.00000 2.61830 R44 2.04917 0.00000 0.00000 0.00000 0.00000 2.04917 R45 2.61912 -0.00000 0.00000 -0.00000 -0.00000 2.61912 R46 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 -0.00000 0.00000 -0.00000 -0.00000 2.64509 R48 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 -0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 -0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 -0.00000 0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 0.00000 0.00000 0.00000 1.87569 A3 2.09721 0.00000 0.00000 -0.00000 -0.00000 2.09720 A4 1.91070 0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 -0.00000 0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 0.00000 0.00000 0.00000 0.00000 1.79173 A8 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A9 1.87538 -0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 0.00000 0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 0.00000 0.00000 -0.00000 -0.00000 1.92960 A12 1.92490 0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 -0.00000 0.00000 0.00000 0.00000 1.92177 A15 1.94445 -0.00000 0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 0.00000 0.00000 -0.00000 -0.00000 1.95992 A17 1.85630 0.00000 0.00000 0.00000 0.00000 1.85630 A18 1.92548 -0.00000 0.00000 -0.00000 -0.00000 1.92548 A19 1.89944 0.00000 0.00000 0.00000 0.00000 1.89944 A20 1.87471 -0.00000 0.00000 0.00000 0.00000 1.87472 A21 1.93250 -0.00000 0.00000 -0.00000 -0.00000 1.93250 A22 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A23 1.87827 0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 0.00000 0.00000 0.00000 0.00000 1.89912 A25 1.94837 -0.00000 0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 -0.00000 0.00000 0.00000 0.00000 1.90769 A27 2.14558 -0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 0.00000 0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 0.00000 0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 -0.00000 0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 -0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 -0.00000 0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 0.00000 0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 -0.00000 0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18366 -0.00000 0.00000 -0.00000 -0.00000 2.18365 A39 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 A40 2.04210 -0.00000 0.00000 -0.00000 -0.00000 2.04210 A41 2.15878 0.00000 0.00000 0.00000 0.00000 2.15879 A42 2.13251 -0.00000 0.00000 -0.00000 -0.00000 2.13251 A43 2.05890 0.00000 0.00000 -0.00000 -0.00000 2.05890 A44 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A45 2.00355 0.00000 0.00000 -0.00000 -0.00000 2.00355 A46 2.07296 -0.00000 0.00000 -0.00000 -0.00000 2.07296 A47 2.20659 0.00000 0.00000 0.00000 0.00000 2.20659 A48 2.04676 -0.00000 0.00000 -0.00000 -0.00000 2.04676 A49 2.11199 0.00000 0.00000 0.00000 0.00000 2.11199 A50 2.12443 -0.00000 0.00000 -0.00000 -0.00000 2.12443 A51 2.06676 0.00000 0.00000 0.00000 0.00000 2.06676 A52 2.12037 0.00000 0.00000 -0.00000 -0.00000 2.12037 A53 2.09606 -0.00000 0.00000 -0.00000 -0.00000 2.09606 A54 1.92810 -0.00000 0.00000 -0.00000 -0.00000 1.92810 A55 2.14125 0.00000 0.00000 -0.00000 -0.00000 2.14125 A56 2.21382 0.00000 0.00000 0.00000 0.00000 2.21383 A57 1.92114 -0.00000 0.00000 0.00000 0.00000 1.92114 A58 2.11133 0.00000 0.00000 0.00000 0.00000 2.11133 A59 2.25062 -0.00000 0.00000 -0.00000 -0.00000 2.25062 A60 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 A61 2.08445 0.00000 0.00000 0.00000 0.00000 2.08445 A62 2.13027 -0.00000 0.00000 -0.00000 -0.00000 2.13027 A63 2.12162 0.00000 0.00000 0.00000 0.00000 2.12162 A64 2.08392 -0.00000 0.00000 -0.00000 -0.00000 2.08392 A65 2.07764 -0.00000 0.00000 -0.00000 -0.00000 2.07764 A66 2.00330 -0.00000 0.00000 -0.00000 -0.00000 2.00330 A67 2.12355 0.00000 0.00000 0.00000 0.00000 2.12356 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10725 -0.00000 0.00000 -0.00000 -0.00000 2.10725 A70 2.10143 0.00000 0.00000 -0.00000 -0.00000 2.10143 A71 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 A72 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A73 2.07690 -0.00000 0.00000 -0.00000 -0.00000 2.07690 A74 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A75 2.08884 0.00000 0.00000 0.00000 0.00000 2.08884 A76 2.09973 -0.00000 0.00000 -0.00000 -0.00000 2.09973 A77 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A78 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A79 2.10004 -0.00000 0.00000 -0.00000 -0.00000 2.10003 A80 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A81 2.09658 0.00000 0.00000 -0.00000 -0.00000 2.09658 A82 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 A83 2.09412 -0.00000 0.00000 -0.00000 -0.00000 2.09412 A84 3.14110 0.00000 0.00000 0.00000 0.00000 3.14110 A85 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14089 D1 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00688 D2 3.14068 -0.00000 0.00000 -0.00000 -0.00000 3.14068 D3 -0.00551 0.00000 0.00000 -0.00000 -0.00000 -0.00551 D4 3.12241 -0.00000 0.00000 -0.00000 -0.00000 3.12241 D5 -2.83877 -0.00000 0.00000 -0.00000 -0.00000 -2.83878 D6 -0.75325 0.00000 0.00000 -0.00000 -0.00000 -0.75325 D7 1.36095 -0.00000 0.00000 -0.00000 -0.00000 1.36095 D8 3.03683 -0.00000 0.00000 -0.00002 -0.00002 3.03681 D9 0.01047 -0.00000 0.00000 0.00000 0.00000 0.01048 D10 -1.02959 -0.00000 0.00000 -0.00003 -0.00003 -1.02961 D11 1.05563 -0.00000 0.00000 -0.00003 -0.00003 1.05560 D12 3.11983 -0.00000 0.00000 -0.00003 -0.00003 3.11980 D13 1.97010 -0.00000 0.00000 -0.00005 -0.00005 1.97005 D14 -2.22787 -0.00000 0.00000 -0.00005 -0.00005 -2.22792 D15 -0.16367 -0.00000 0.00000 -0.00005 -0.00005 -0.16372 D16 -0.01670 0.00000 0.00000 -0.00000 -0.00000 -0.01670 D17 3.13073 -0.00000 0.00000 -0.00000 -0.00000 3.13073 D18 -3.02822 0.00000 0.00000 0.00002 0.00002 -3.02820 D19 0.11920 0.00000 0.00000 0.00002 0.00002 0.11922 D20 -0.00615 0.00000 0.00000 -0.00000 -0.00000 -0.00615 D21 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D22 0.00176 0.00000 0.00000 0.00000 0.00000 0.00176 D23 -3.12652 0.00000 0.00000 0.00001 0.00001 -3.12651 D24 -0.00118 -0.00000 0.00000 -0.00000 -0.00000 -0.00118 D25 3.13496 0.00000 0.00000 -0.00000 -0.00000 3.13496 D26 0.01477 -0.00000 0.00000 0.00000 0.00000 0.01477 D27 -3.13295 0.00000 0.00000 0.00000 0.00000 -3.13295 D28 -0.00840 0.00000 0.00000 0.00000 0.00000 -0.00840 D29 3.13876 0.00000 0.00000 0.00000 0.00000 3.13876 D30 -0.91472 0.00000 0.00000 -0.00000 -0.00000 -0.91473 D31 1.25522 -0.00000 0.00000 -0.00000 -0.00000 1.25522 D32 -2.98205 0.00000 0.00000 -0.00000 -0.00000 -2.98206 D33 -2.98532 -0.00000 0.00000 -0.00000 -0.00000 -2.98532 D34 -0.81537 -0.00000 0.00000 -0.00000 -0.00000 -0.81537 D35 1.23054 -0.00000 0.00000 -0.00000 -0.00000 1.23054 D36 1.18117 0.00000 0.00000 -0.00000 -0.00000 1.18117 D37 -2.93207 -0.00000 0.00000 -0.00001 -0.00001 -2.93208 D38 -0.88616 0.00000 0.00000 -0.00000 -0.00000 -0.88617 D39 1.23296 0.00000 0.00000 0.00000 0.00000 1.23296 D40 -0.85107 -0.00000 0.00000 0.00000 0.00000 -0.85107 D41 -2.95795 -0.00000 0.00000 0.00000 0.00000 -2.95795 D42 -2.99576 0.00000 0.00000 0.00001 0.00001 -2.99575 D43 1.20340 -0.00000 0.00000 0.00000 0.00000 1.20341 D44 -0.90348 -0.00000 0.00000 0.00000 0.00000 -0.90348 D45 -0.88603 0.00000 0.00000 0.00001 0.00001 -0.88602 D46 -2.97006 0.00000 0.00000 0.00001 0.00001 -2.97005 D47 1.20625 -0.00000 0.00000 0.00000 0.00000 1.20625 D48 -3.06602 0.00000 0.00000 0.00002 0.00002 -3.06600 D49 0.07038 0.00000 0.00000 0.00002 0.00002 0.07040 D50 1.15479 0.00000 0.00000 0.00002 0.00002 1.15481 D51 -1.99200 0.00000 0.00000 0.00002 0.00002 -1.99197 D52 -0.96380 0.00000 0.00000 0.00002 0.00002 -0.96378 D53 2.17260 0.00000 0.00000 0.00002 0.00002 2.17262 D54 1.11837 0.00000 0.00000 -0.00001 -0.00001 1.11836 D55 -0.98361 0.00000 0.00000 -0.00001 -0.00001 -0.98362 D56 -3.07212 0.00000 0.00000 -0.00001 -0.00001 -3.07213 D57 -1.07085 -0.00000 0.00000 -0.00000 -0.00000 -1.07085 D58 3.11036 -0.00000 0.00000 -0.00000 -0.00000 3.11035 D59 1.02185 -0.00000 0.00000 -0.00001 -0.00001 1.02184 D60 -3.12354 0.00000 0.00000 -0.00001 -0.00001 -3.12355 D61 1.05766 0.00000 0.00000 -0.00001 -0.00001 1.05766 D62 -1.03085 0.00000 0.00000 -0.00001 -0.00001 -1.03085 D63 1.93033 0.00000 0.00000 0.00002 0.00002 1.93035 D64 -1.21997 0.00000 0.00000 0.00002 0.00002 -1.21995 D65 -2.17244 0.00000 0.00000 0.00002 0.00002 -2.17242 D66 0.96044 -0.00000 0.00000 0.00001 0.00001 0.96046 D67 -0.10456 0.00000 0.00000 0.00002 0.00002 -0.10454 D68 3.02832 -0.00000 0.00000 0.00002 0.00002 3.02834 D69 -0.00322 0.00000 0.00000 -0.00000 -0.00000 -0.00323 D70 3.13198 -0.00000 0.00000 -0.00000 -0.00000 3.13198 D71 -3.13983 0.00000 0.00000 -0.00000 -0.00000 -3.13984 D72 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D73 -3.13399 0.00000 0.00000 -0.00000 -0.00000 -3.13399 D74 0.01524 0.00000 0.00000 -0.00000 -0.00000 0.01524 D75 0.00273 -0.00000 0.00000 0.00000 0.00000 0.00273 D76 -3.13122 0.00000 0.00000 0.00000 0.00000 -3.13122 D77 3.13833 -0.00000 0.00000 0.00000 0.00000 3.13834 D78 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00162 D79 0.00299 0.00000 0.00000 0.00000 0.00000 0.00299 D80 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13696 D81 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D82 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D83 3.13441 0.00000 0.00000 0.00000 0.00000 3.13442 D84 -0.00711 -0.00000 0.00000 0.00000 0.00000 -0.00711 D85 0.00341 -0.00000 0.00000 -0.00000 -0.00000 0.00341 D86 -3.12311 0.00000 0.00000 0.00000 0.00000 -3.12310 D87 3.13050 -0.00000 0.00000 -0.00001 -0.00001 3.13050 D88 0.00399 -0.00000 0.00000 -0.00000 -0.00000 0.00398 D89 -2.92814 0.00000 0.00000 -0.00001 -0.00001 -2.92814 D90 0.21516 0.00000 0.00000 -0.00000 -0.00000 0.21515 D91 0.22847 0.00000 0.00000 -0.00000 -0.00000 0.22847 D92 -2.91142 0.00000 0.00000 0.00000 0.00000 -2.91142 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00069 -0.00000 0.00000 -0.00000 -0.00000 0.00069 D95 -0.00150 -0.00000 0.00000 -0.00000 -0.00000 -0.00150 D96 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D97 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D98 -0.00241 -0.00000 0.00000 -0.00000 -0.00000 -0.00241 D99 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13912 -0.00000 0.00000 -0.00000 -0.00000 3.13912 D101 -3.13027 0.00000 0.00000 0.00000 0.00000 -3.13026 D102 0.02490 0.00000 0.00000 0.00000 0.00000 0.02490 D103 0.00963 0.00000 0.00000 0.00000 0.00000 0.00963 D104 -3.11839 -0.00000 0.00000 -0.00000 -0.00000 -3.11839 D105 3.13232 -0.00000 0.00000 -0.00000 -0.00000 3.13231 D106 -0.00718 -0.00000 0.00000 -0.00000 -0.00000 -0.00718 D107 -0.00762 -0.00000 0.00000 -0.00000 -0.00000 -0.00762 D108 3.13607 0.00000 0.00000 0.00000 0.00000 3.13607 D109 -0.00514 -0.00000 0.00000 -0.00000 -0.00000 -0.00514 D110 -3.13997 -0.00000 0.00000 -0.00000 -0.00000 -3.13997 D111 3.12309 0.00000 0.00000 0.00000 0.00000 3.12309 D112 -0.01174 0.00000 0.00000 0.00000 0.00000 -0.01174 D113 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D114 -3.13860 0.00000 0.00000 0.00000 0.00000 -3.13859 D115 3.14063 -0.00000 0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 -0.00000 0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.895619D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758893 -1.708916 2.595370 2 9 0 -3.549907 -0.981825 1.771376 3 9 0 -6.992975 -0.952857 -1.393271 4 8 0 -0.814885 0.231180 -1.270361 5 7 0 -2.111708 2.017691 0.699430 6 7 0 1.553701 -1.055959 0.250859 7 7 0 -1.843952 2.724649 -0.423016 8 7 0 -3.651465 3.571076 0.626943 9 7 0 8.626099 1.001791 -1.667486 10 6 0 -1.512625 -0.224623 -0.138019 11 6 0 -0.879760 -1.584687 0.284839 12 6 0 -1.359964 0.815565 0.999493 13 6 0 -2.998394 -0.432616 -0.467543 14 6 0 -0.817436 -2.562708 -0.892856 15 6 0 0.487347 -1.413757 0.896266 16 6 0 -3.943224 -0.796285 0.490271 17 6 0 -3.470642 -0.255262 -1.767946 18 6 0 2.655983 -0.987385 1.076717 19 6 0 -5.286861 -0.977040 0.213088 20 6 0 -4.810277 -0.426558 -2.099269 21 6 0 -3.195495 2.528502 1.301630 22 6 0 2.413465 -1.305305 2.384416 23 6 0 -5.696578 -0.784478 -1.096942 24 6 0 3.950451 -0.574600 0.500784 25 6 0 -2.794188 3.643721 -0.420099 26 6 0 5.148904 -0.723984 1.209453 27 6 0 3.985148 -0.018166 -0.783514 28 6 0 6.353254 -0.318260 0.657495 29 6 0 5.184361 0.389033 -1.346551 30 6 0 6.374154 0.241685 -0.625174 31 6 0 7.619596 0.661865 -1.202081 32 1 0 -1.533299 -2.001978 1.055970 33 1 0 -0.304778 1.077909 1.097335 34 1 0 -1.724098 0.427694 1.949761 35 1 0 -0.155910 -2.177049 -1.669245 36 1 0 -1.812416 -2.713222 -1.318418 37 1 0 -0.436385 -3.529190 -0.554796 38 1 0 -1.006715 1.179316 -1.369365 39 1 0 -2.756399 0.018012 -2.534809 40 1 0 -5.984398 -1.255888 0.992395 41 1 0 -5.164686 -0.286482 -3.113112 42 1 0 -3.603730 2.118355 2.213920 43 1 0 3.097945 -1.312073 3.219584 44 1 0 -2.863410 4.390506 -1.197700 45 1 0 5.150338 -1.171975 2.196962 46 1 0 3.058030 0.092335 -1.333313 47 1 0 7.277071 -0.438571 1.211696 48 1 0 5.203421 0.821630 -2.340396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446727 0.000000 3 F 8.750562 4.676596 0.000000 4 O 4.602675 4.266601 6.291729 0.000000 5 N 5.071739 3.494937 6.085255 2.958622 0.000000 6 N 2.560235 5.325813 8.703991 3.095324 4.804556 7 N 5.961707 4.632881 6.401397 2.827430 1.353280 8 N 7.155716 4.695631 5.976029 4.775024 2.188404 9 N 9.349481 12.806858 15.743294 9.480703 11.042410 10 C 3.851536 2.893036 5.669234 1.405986 2.467426 11 C 2.835343 3.114951 6.370766 2.391699 3.829714 12 C 3.661882 2.936369 6.370514 2.406419 1.449228 13 C 5.012742 2.370349 4.133316 2.419267 2.855178 14 C 3.921925 4.130826 6.401509 2.819277 5.019021 15 C 1.745798 4.153528 7.836429 3.015940 4.309137 16 C 5.232039 1.352905 3.587928 3.733901 3.364025 17 C 6.248247 3.613997 3.610243 2.745407 3.619525 18 C 2.534929 6.244650 9.960142 4.363554 5.648336 19 C 6.539270 2.333515 2.343459 4.864050 4.391644 20 C 7.395926 4.108375 2.353634 4.133143 4.592314 21 C 5.938573 3.559307 5.814053 4.190481 1.340958 22 C 1.716104 6.003521 10.142793 5.112771 5.861627 23 C 7.494055 3.588090 1.340451 4.989245 4.891871 24 C 3.982462 7.618110 11.112565 5.147296 6.596150 25 C 7.097053 5.173910 6.301223 4.035594 2.088803 26 C 4.707765 8.720754 12.419814 6.529057 7.777749 27 C 4.968321 8.014559 11.034702 4.831099 6.596627 28 C 6.081625 9.987675 13.517773 7.443167 8.781458 29 C 6.286883 9.374868 12.251137 6.001806 7.750560 30 C 6.760762 10.282384 13.442360 7.217940 8.770326 31 C 8.192099 11.674800 14.702759 8.445746 10.007611 32 H 2.776650 2.370490 6.075154 3.303775 4.076692 33 H 3.337948 3.902268 7.420183 2.565763 2.075214 34 H 3.338736 2.313470 6.390841 3.351786 2.059529 35 H 4.386678 4.978518 6.951278 2.528423 5.199192 36 H 4.789363 3.945052 5.471991 3.109160 5.151973 37 H 3.829573 4.646951 7.094322 3.846515 5.928547 38 H 5.213288 4.582860 6.354687 0.972400 2.490741 39 H 6.454323 4.491387 4.493804 2.326746 3.856766 40 H 6.945987 2.570733 2.607768 5.835692 5.079358 41 H 8.348584 5.191265 2.597027 4.752312 5.400497 42 H 5.816010 3.132069 5.825046 4.845544 2.128366 43 H 2.453221 6.811777 11.101087 6.152355 6.676750 44 H 8.044340 6.176458 6.755967 4.636996 3.129602 45 H 4.442052 8.712723 12.664827 7.040955 8.071795 46 H 4.895414 7.379549 10.105381 3.875915 5.879220 47 H 6.783434 10.855036 14.514977 8.490519 9.718271 48 H 7.107691 9.837676 12.361146 6.141141 8.011380 6 7 8 9 10 6 N 0.000000 7 N 5.127489 0.000000 8 N 6.974571 2.255207 0.000000 9 N 7.611386 10.683581 12.751636 0.000000 10 C 3.200734 2.981477 4.423475 10.326523 0.000000 11 C 2.490470 4.472259 5.863555 10.043047 1.558557 12 C 3.542951 2.429481 3.603139 10.337742 1.548945 13 C 4.650400 3.361999 4.201660 11.773963 1.536019 14 C 3.033260 5.406535 6.925664 10.123539 2.553372 15 C 1.296797 4.929691 6.484663 8.868313 2.546306 16 C 5.508260 4.199763 4.379229 12.879319 2.574754 17 C 5.473637 3.651688 4.517638 12.162294 2.547828 18 C 1.379047 6.023107 7.795240 6.865111 4.408479 19 C 6.841121 5.095169 4.850891 14.178250 3.864487 20 C 6.813183 4.641014 4.975555 13.518980 3.842107 21 C 6.042131 2.199897 1.322903 12.283997 3.533318 22 C 2.313749 6.499831 7.978169 7.767716 4.790067 23 C 7.379486 5.254605 5.111273 14.444907 4.328791 24 C 2.457352 6.731534 8.659773 5.389627 5.511420 25 C 6.437493 1.321987 1.355175 11.788075 4.084857 26 C 3.735585 7.966056 9.809860 4.831766 6.814764 27 C 2.838816 6.452240 8.555110 4.833233 5.539387 28 C 4.872911 8.810277 10.734164 3.509116 7.906558 29 C 4.221541 7.463592 9.596452 3.510560 6.832770 30 C 5.068341 8.587389 10.637936 2.595271 7.915558 31 C 6.469701 9.717035 11.783279 1.159827 9.236642 32 H 3.327571 4.962349 5.977426 10.938611 2.141268 33 H 2.953618 2.718874 4.199698 9.349363 2.163697 34 H 3.978877 3.304608 3.917326 10.979100 2.197512 35 H 2.804712 5.331905 7.108609 9.339631 2.827949 36 H 4.066926 5.511186 6.830734 11.085385 2.770621 37 H 3.275117 6.411638 7.883338 10.192962 3.500308 38 H 3.765276 1.996145 4.086620 9.639061 1.934736 39 H 5.243121 3.552198 4.839637 11.457806 2.711171 40 H 7.577122 5.915349 5.373612 15.021275 4.726319 41 H 7.552821 5.227886 5.581989 13.926063 4.710897 42 H 6.366236 3.227668 2.152016 12.879469 3.923503 43 H 3.356131 7.347517 8.724762 7.732911 5.806324 44 H 7.160529 2.101074 2.149842 11.988032 4.924120 45 H 4.091036 8.424254 10.120930 5.633838 7.123531 46 H 2.468032 5.638009 7.807789 5.651740 4.734985 47 H 5.836209 9.791389 11.655561 3.490588 8.895294 48 H 4.853906 7.547403 9.735171 3.492848 7.144955 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078110 0.000000 15 C 1.507329 2.897083 3.869496 2.494695 0.000000 16 C 3.169951 3.087167 1.393689 3.847576 4.491777 17 C 3.562858 3.641476 1.394819 3.623477 4.909766 18 C 3.672237 4.402775 5.887656 4.292494 2.217508 19 C 4.449373 4.387754 2.448824 4.869622 5.830860 20 C 4.740695 4.801027 2.438337 4.686294 6.165437 21 C 4.828542 2.528757 3.455003 6.032525 5.410088 22 C 3.915560 4.544763 6.179278 4.770775 2.436449 23 C 5.074582 5.075569 2.792875 5.197094 6.527618 24 C 4.939418 5.511967 7.017425 5.350472 3.585203 25 C 5.612328 3.474292 4.081724 6.530759 6.170848 26 C 6.159587 6.691760 8.323201 6.587702 4.722710 27 C 5.221370 5.696003 7.002961 5.436126 4.123585 28 C 7.352497 7.803605 9.419772 7.672022 5.972101 29 C 6.582596 6.965202 8.270746 6.703743 5.508377 30 C 7.535452 7.923728 9.398095 7.723680 6.301569 31 C 8.916108 9.246786 10.699492 9.037532 7.718824 32 H 1.093567 2.823435 2.632583 2.150535 2.110573 33 H 2.842564 1.091703 3.462094 4.180642 2.622268 34 H 2.744913 1.089057 2.864842 4.224335 3.064519 35 H 2.166401 4.186603 3.544975 1.090471 2.752860 36 H 2.171145 4.246147 2.707711 1.092585 3.447077 37 H 2.163945 4.705922 4.019984 1.092507 2.726521 38 H 3.223696 2.422517 2.716320 3.776987 3.753575 39 H 3.747109 3.882965 2.129605 3.621560 4.933976 40 H 5.163920 5.067184 3.424239 5.653269 6.474383 41 H 5.620675 5.709986 3.422457 5.386030 7.020778 42 H 4.985366 2.864712 3.750217 6.271191 5.563176 43 H 4.950676 5.415589 7.178698 5.814332 3.496194 44 H 6.468054 4.457377 4.879944 7.254387 7.021519 45 H 6.339450 6.911460 8.605119 6.862611 4.847036 46 H 4.575698 5.048140 6.140473 4.718314 3.721256 47 H 8.288941 8.730192 10.411775 8.629145 6.866647 48 H 7.048923 7.364301 8.505908 7.056899 6.141196 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627969 6.794383 0.000000 19 C 1.383786 2.782825 7.989665 0.000000 20 C 2.755757 1.390590 8.133048 2.424285 0.000000 21 C 3.503086 4.152993 6.830216 4.224637 4.786023 22 C 6.652397 7.277871 1.367467 8.007337 8.547402 23 C 2.365087 2.384347 8.633148 1.386047 1.385025 24 C 7.896794 7.766706 1.475716 9.250549 9.139614 25 C 4.675758 4.180473 7.306981 5.288268 4.842664 26 C 9.120814 9.131329 2.510309 10.486275 10.498638 27 C 8.067657 7.524236 2.483249 9.374583 8.902669 28 C 10.308925 10.119074 3.780646 11.667209 11.499387 29 C 9.385718 8.689174 3.762904 10.674508 10.056071 30 C 10.429281 9.923350 4.269876 11.754456 11.300930 31 C 11.776632 11.142472 5.705295 13.086839 12.509651 32 H 2.753443 3.844322 4.310443 3.981228 4.814152 33 H 4.137562 4.473239 3.609983 5.461305 5.725488 34 H 2.924509 4.163914 4.685058 4.205066 5.162256 35 H 4.573157 3.832812 4.106379 5.595521 4.991220 36 H 3.389151 2.998892 5.355537 4.175118 3.850420 37 H 4.567149 4.625694 4.322655 5.534459 5.580560 38 H 3.998041 2.878857 4.908489 5.047146 4.192693 39 H 3.350037 1.083006 6.583906 3.865787 2.146103 40 H 2.151686 3.865191 8.644964 1.082420 3.409506 41 H 3.838781 2.163384 8.899933 3.399324 1.083099 42 H 3.403138 4.637567 7.079750 4.051879 5.151304 43 H 7.569230 8.314964 2.211930 8.913823 9.571537 44 H 5.560400 4.719859 8.034824 6.055905 5.273255 45 H 9.259957 9.533213 2.740589 10.625859 10.873229 46 H 7.289216 6.552350 2.671269 8.554071 7.922513 47 H 11.249152 11.154604 4.655520 12.615053 12.532622 48 H 9.710378 8.759381 4.630188 10.945388 10.094071 21 22 23 24 25 21 C 0.000000 22 C 6.879748 0.000000 23 C 4.794205 8.841036 0.000000 24 C 7.831675 2.538568 9.780692 0.000000 25 C 2.090242 7.712186 5.337690 8.008272 0.000000 26 C 8.956347 3.033331 11.088174 1.400292 9.210048 27 C 7.899049 3.763336 9.717062 1.400087 7.713682 28 C 9.984867 4.413440 12.185806 2.421514 10.026674 29 C 9.045008 4.946591 10.946884 2.421522 8.666519 30 C 10.025981 5.209402 12.123455 2.794359 9.781329 31 C 11.256957 6.620915 13.394904 4.229801 10.860472 32 H 4.832028 4.222212 4.842543 5.693607 5.970137 33 H 3.240710 3.837335 6.111861 4.603654 3.883704 34 H 2.645464 4.506844 5.150956 5.941770 4.135717 35 H 6.340929 4.877888 5.741584 4.913152 6.511700 36 H 6.021066 5.792347 4.342329 6.410447 6.494735 37 H 6.910473 4.658999 5.957935 5.393345 7.551690 38 H 3.707462 5.653481 5.091711 5.580965 3.188959 39 H 4.605826 7.257922 3.369883 7.385651 4.197522 40 H 4.711180 8.512595 2.161110 9.970309 6.014877 41 H 5.593907 9.417494 2.143793 9.809637 5.321473 42 H 1.080347 6.925110 4.875270 8.200761 3.149628 43 H 7.618133 1.079845 9.810932 2.943214 8.516127 44 H 3.134324 8.550979 5.900632 8.600339 1.080344 45 H 9.173226 2.746523 11.342643 2.161853 9.651706 46 H 7.210022 4.023726 8.801582 2.145956 6.906140 47 H 10.885139 5.077515 13.181996 3.404453 10.989000 48 H 9.312333 5.884859 11.087639 3.404658 8.695602 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425443 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721135 2.454035 2.454726 1.435444 32 H 6.805047 6.145932 8.074120 7.524360 8.389761 33 H 5.744740 4.810659 6.817048 6.047956 6.947981 34 H 7.008036 6.345477 8.214014 7.654670 8.499799 35 H 6.208007 4.753279 7.158074 5.933582 7.041455 36 H 7.668583 6.415700 8.736031 7.653735 8.731093 37 H 6.494398 5.650625 7.607819 6.897255 7.785107 38 H 6.940064 5.166806 7.779462 6.241353 7.477312 39 H 8.778603 6.965400 9.658657 8.037740 9.330794 40 H 11.148114 10.201846 12.377761 11.528990 12.553608 41 H 11.191341 9.445554 12.119465 10.520448 11.815821 42 H 9.257237 8.434477 10.368272 9.638363 10.542320 43 H 2.931366 4.299549 4.260165 5.300612 5.284873 44 H 9.805589 8.155409 10.514805 8.988913 10.142638 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156872 48 H 3.872121 2.147866 3.407171 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796446 0.000000 33 H 8.261726 3.316125 0.000000 34 H 9.863750 2.595876 1.778730 0.000000 35 H 8.290728 3.058536 4.274444 4.726637 0.000000 36 H 10.018363 2.494292 4.741467 4.533668 1.776111 37 H 9.103996 2.475916 4.896143 4.856741 1.774527 38 H 8.643435 4.034869 2.566633 3.477955 3.475483 39 H 10.481029 4.297677 4.508469 4.620049 3.511415 40 H 13.912661 4.513643 6.141311 4.679866 6.473340 41 H 12.961067 5.788880 6.573289 6.162821 5.544982 42 H 11.821737 4.754437 3.634882 2.541875 6.739207 43 H 6.625171 5.158064 4.668456 5.281225 5.936026 44 H 11.126374 6.907393 4.773582 5.187333 7.119388 45 H 4.584070 6.830942 6.002454 7.062430 6.641837 46 H 4.598855 5.583469 4.264726 5.810318 3.948717 47 H 2.674809 8.949364 7.732866 9.072828 8.159126 48 H 2.675666 8.055524 6.497994 8.157889 6.177779 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975374 4.812362 0.000000 39 H 3.135339 4.678200 2.401724 0.000000 40 H 4.986894 6.192103 6.023741 4.948128 0.000000 41 H 4.510843 6.278293 4.741091 2.495395 4.297308 42 H 6.247427 7.042202 4.523959 5.261163 4.306416 43 H 6.831422 5.626103 6.641815 8.315979 9.351603 44 H 7.182069 8.308150 3.713291 4.573622 6.813138 45 H 7.950678 6.658837 7.493768 9.290975 11.200016 46 H 5.620731 5.092393 4.207729 5.937735 9.433564 47 H 9.705374 8.495282 8.826128 10.719854 13.288441 48 H 7.922221 7.343393 6.295763 8.002645 11.857102 41 42 43 44 45 41 H 0.000000 42 H 6.049553 0.000000 43 H 10.460686 7.595501 0.000000 44 H 5.553278 4.165321 9.357861 0.000000 45 H 11.635321 9.352019 2.297325 10.328847 0.000000 46 H 8.421654 7.814516 4.764748 7.318205 4.294074 47 H 13.172866 11.222038 4.718020 11.487146 2.455937 48 H 10.455747 9.999459 6.316574 8.894740 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833372 0.0627955 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6030020780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5608630607 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 0.000004 0.000001 Rot= 1.000000 -0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3594 839. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1433 726. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000313 -0.000002748 -0.000001921 2 9 0.000000277 -0.000001888 -0.000000444 3 9 -0.000000244 0.000001522 0.000000150 4 8 -0.000000182 0.000001380 0.000000344 5 7 0.000000160 -0.000000500 0.000002639 6 7 -0.000000012 -0.000000301 -0.000001305 7 7 -0.000000007 0.000000191 0.000002908 8 7 0.000000168 -0.000000472 0.000004759 9 7 -0.000000222 0.000001623 -0.000000142 10 6 0.000000168 0.000000007 0.000000171 11 6 0.000000064 -0.000000277 -0.000001542 12 6 0.000000167 -0.000001298 0.000001275 13 6 -0.000000040 0.000000460 0.000000131 14 6 -0.000000176 0.000000838 -0.000002594 15 6 0.000000201 -0.000001034 -0.000001339 16 6 0.000000021 -0.000000695 -0.000000010 17 6 -0.000000393 0.000001993 0.000000249 18 6 0.000000083 -0.000001153 -0.000001473 19 6 -0.000000040 -0.000000237 -0.000000197 20 6 -0.000000381 0.000002330 0.000000391 21 6 0.000000161 -0.000001268 0.000003264 22 6 0.000000356 -0.000002645 -0.000001582 23 6 -0.000000073 0.000001252 0.000000126 24 6 0.000000166 -0.000000584 -0.000001051 25 6 -0.000000108 0.000000385 0.000004735 26 6 0.000000193 -0.000001346 -0.000001410 27 6 -0.000000158 0.000000769 -0.000000638 28 6 0.000000055 -0.000000964 -0.000000996 29 6 -0.000000321 0.000001452 -0.000000384 30 6 -0.000000114 0.000000595 -0.000000680 31 6 -0.000000039 0.000001304 -0.000000487 32 1 0.000000162 -0.000001101 -0.000001859 33 1 0.000000098 -0.000001159 0.000001248 34 1 0.000000360 -0.000002129 0.000000917 35 1 -0.000000296 0.000001766 -0.000002191 36 1 -0.000000250 0.000001408 -0.000002556 37 1 -0.000000141 0.000000582 -0.000003625 38 1 -0.000000140 0.000001492 0.000001554 39 1 -0.000000384 0.000002784 0.000000557 40 1 0.000000184 -0.000001086 -0.000000317 41 1 -0.000000471 0.000003398 0.000000608 42 1 0.000000422 -0.000002286 0.000002876 43 1 0.000000506 -0.000003566 -0.000001791 44 1 -0.000000144 0.000001249 0.000005279 45 1 0.000000349 -0.000002424 -0.000002033 46 1 -0.000000175 0.000001395 -0.000000270 47 1 0.000000230 -0.000001423 -0.000001490 48 1 -0.000000353 0.000002408 0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005279 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000514 RMS 0.000000112 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= 1.24D-10 DEPred=-5.90D-11 R=-2.10D+00 Trust test=-2.10D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-2.15494023D-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= 3.02648261D-03 Quartic linear search produced a step of -0.87055. Iteration 1 RMS(Cart)= 0.00002666 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 -0.00000 0.00000 2.65693 R6 1.83757 0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73864 0.00000 0.00000 -0.00000 0.00000 2.73865 R9 2.53404 0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 -0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 -0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 -0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 0.00000 -0.00000 0.00000 2.84844 R21 2.06654 -0.00000 -0.00000 0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 -0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 -0.00000 0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 0.00000 -0.00000 2.06069 R27 2.06469 0.00000 0.00000 -0.00000 0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 -0.00000 0.00000 2.04658 R32 2.58414 0.00000 0.00000 -0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 0.00000 0.00000 -0.00000 -0.00000 2.61925 R35 2.04548 -0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 -0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 0.00000 -0.00000 0.00000 2.04676 R38 2.04156 -0.00000 -0.00000 0.00000 -0.00000 2.04156 R39 2.04061 0.00000 -0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 0.00000 0.00000 -0.00000 0.00000 2.64578 R42 2.04155 -0.00000 -0.00000 0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 -0.00000 -0.00000 0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 -0.00000 0.00000 2.61912 R46 2.04757 -0.00000 -0.00000 0.00000 -0.00000 2.04757 R47 2.64509 0.00000 0.00000 -0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 0.00000 0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 0.00000 0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 -0.00000 -0.00000 -0.00000 1.87569 A3 2.09720 -0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 -0.00000 -0.00000 0.00000 0.00000 1.91070 A5 2.26821 0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 -0.00000 -0.00000 0.00000 -0.00000 1.95297 A7 1.79173 -0.00000 -0.00000 0.00000 -0.00000 1.79173 A8 1.79082 -0.00000 -0.00000 0.00000 -0.00000 1.79082 A9 1.87538 0.00000 -0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 -0.00000 0.00000 -0.00000 0.00000 1.92960 A12 1.92490 -0.00000 -0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 -0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 0.00000 0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 -0.00000 0.00000 0.00000 0.00000 1.95992 A17 1.85630 -0.00000 -0.00000 0.00000 0.00000 1.85630 A18 1.92548 0.00000 0.00000 -0.00000 0.00000 1.92548 A19 1.89944 -0.00000 -0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 -0.00000 0.00000 -0.00000 1.87472 A21 1.93250 0.00000 0.00000 -0.00000 0.00000 1.93250 A22 1.89715 -0.00000 -0.00000 0.00000 0.00000 1.89715 A23 1.87827 -0.00000 -0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 -0.00000 -0.00000 0.00000 0.00000 1.89912 A25 1.94837 0.00000 0.00000 -0.00000 -0.00000 1.94836 A26 1.90769 0.00000 -0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 0.00000 -0.00000 0.00000 -0.00000 2.14558 A28 2.10632 -0.00000 0.00000 -0.00000 0.00000 2.10632 A29 2.03128 -0.00000 0.00000 -0.00000 0.00000 2.03128 A30 1.92431 -0.00000 0.00000 -0.00000 0.00000 1.92431 A31 1.92868 0.00000 -0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 -0.00000 -0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 0.00000 -0.00000 0.00000 -0.00000 1.90060 A34 1.89820 0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A36 1.98573 0.00000 0.00000 -0.00000 0.00000 1.98573 A37 2.11377 -0.00000 -0.00000 0.00000 -0.00000 2.11377 A38 2.18365 0.00000 0.00000 -0.00000 0.00000 2.18366 A39 2.08228 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-3.14010 0.00000 0.00000 -0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 0.00000 -0.00000 3.13338 D120 -0.00525 0.00000 0.00000 -0.00000 0.00000 -0.00525 D121 0.00344 -0.00000 -0.00000 0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 -0.00000 0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 -0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 -0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.290650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758887 -1.708882 2.595369 2 9 0 -3.549900 -0.981875 1.771363 3 9 0 -6.992977 -0.952891 -1.393274 4 8 0 -0.814894 0.231192 -1.270364 5 7 0 -2.111729 2.017692 0.699428 6 7 0 1.553705 -1.055949 0.250855 7 7 0 -1.843992 2.724639 -0.423029 8 7 0 -3.651454 3.571112 0.626982 9 7 0 8.626122 1.001740 -1.667488 10 6 0 -1.512632 -0.224618 -0.138023 11 6 0 -0.879756 -1.584678 0.284831 12 6 0 -1.359983 0.815568 0.999492 13 6 0 -2.998399 -0.432622 -0.467548 14 6 0 -0.817423 -2.562694 -0.892868 15 6 0 0.487348 -1.413740 0.896262 16 6 0 -3.943223 -0.796318 0.490263 17 6 0 -3.470653 -0.255249 -1.767946 18 6 0 2.655985 -0.987369 1.076717 19 6 0 -5.286858 -0.977083 0.213081 20 6 0 -4.810288 -0.426553 -2.099268 21 6 0 -3.195484 2.528533 1.301661 22 6 0 2.413461 -1.305275 2.384419 23 6 0 -5.696581 -0.784502 -1.096945 24 6 0 3.950456 -0.574596 0.500784 25 6 0 -2.794208 3.643732 -0.420088 26 6 0 5.148905 -0.723972 1.209463 27 6 0 3.985163 -0.018182 -0.783522 28 6 0 6.353260 -0.318263 0.657503 29 6 0 5.184379 0.389003 -1.346560 30 6 0 6.374169 0.241662 -0.625175 31 6 0 7.619615 0.661826 -1.202083 32 1 0 -1.533293 -2.001978 1.055959 33 1 0 -0.304799 1.077916 1.097346 34 1 0 -1.724125 0.427691 1.949755 35 1 0 -0.155887 -2.177034 -1.669247 36 1 0 -1.812399 -2.713201 -1.318441 37 1 0 -0.436380 -3.529179 -0.554807 38 1 0 -1.006732 1.179327 -1.369366 39 1 0 -2.756415 0.018046 -2.534806 40 1 0 -5.984390 -1.255954 0.992384 41 1 0 -5.164701 -0.286463 -3.113107 42 1 0 -3.603700 2.118399 2.213965 43 1 0 3.097937 -1.312037 3.219590 44 1 0 -2.863439 4.390513 -1.197692 45 1 0 5.150333 -1.171947 2.196979 46 1 0 3.058048 0.092313 -1.333328 47 1 0 7.277074 -0.438568 1.211711 48 1 0 5.203446 0.821583 -2.340412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446704 0.000000 3 F 8.750554 4.676596 0.000000 4 O 4.602670 4.266602 6.291731 0.000000 5 N 5.071724 3.494966 6.085257 2.958622 0.000000 6 N 2.560235 5.325807 8.703997 3.095335 4.804571 7 N 5.961696 4.632896 6.401379 2.827419 1.353280 8 N 7.155696 4.695702 5.976104 4.775045 2.188404 9 N 9.349481 12.806871 15.743317 9.480729 11.042459 10 C 3.851529 2.893036 5.669235 1.405986 2.467427 11 C 2.835343 3.114935 6.370766 2.391698 3.829715 12 C 3.661868 2.936379 6.370510 2.406421 1.449229 13 C 5.012734 2.370349 4.133316 2.419268 2.855180 14 C 3.921932 4.130805 6.401511 2.819274 5.019021 15 C 1.745798 4.153515 7.836429 3.015941 4.309139 16 C 5.232024 1.352905 3.587928 3.733902 3.364041 17 C 6.248246 3.613997 3.610243 2.745408 3.619512 18 C 2.534929 6.244643 9.960146 4.363563 5.648348 19 C 6.539256 2.333515 2.343459 4.864052 4.391658 20 C 7.395924 4.108375 2.353634 4.133144 4.592303 21 C 5.938553 3.559382 5.814116 4.190500 1.340958 22 C 1.716104 6.003507 10.142791 5.112772 5.861625 23 C 7.494047 3.588090 1.340451 4.989246 4.891872 24 C 3.982462 7.618110 11.112574 5.147312 6.596174 25 C 7.097038 5.173951 6.301245 4.035602 2.088803 26 C 4.707764 8.720749 12.419821 6.529072 7.777768 27 C 4.968322 8.014569 11.034719 4.831123 6.596667 28 C 6.081624 9.987675 13.517784 7.443185 8.781485 29 C 6.286884 9.374881 12.251158 6.001832 7.750606 30 C 6.760762 10.282391 13.442378 7.217963 8.770366 31 C 8.192099 11.674811 14.702779 8.445771 10.007656 32 H 2.776649 2.370468 6.075152 3.303774 4.076696 33 H 3.337925 3.902271 7.420181 2.565772 2.075215 34 H 3.338730 2.313472 6.390825 3.351787 2.059528 35 H 4.386677 4.978507 6.951294 2.528429 5.199199 36 H 4.789372 3.945034 5.471991 3.109145 5.151966 37 H 3.829589 4.646916 7.094311 3.846516 5.928548 38 H 5.213280 4.582868 6.354688 0.972400 2.490740 39 H 6.454327 4.491387 4.493804 2.326747 3.856744 40 H 6.945969 2.570733 2.607768 5.835693 5.079378 41 H 8.348585 5.191265 2.597027 4.752314 5.400481 42 H 5.815988 3.132171 5.825135 4.845569 2.128366 43 H 2.453221 6.811762 11.101083 6.152356 6.676746 44 H 8.044326 6.176493 6.755982 4.637000 3.129602 45 H 4.442050 8.712711 12.664828 7.040965 8.071803 46 H 4.895416 7.379564 10.105402 3.875942 5.879267 47 H 6.783433 10.855033 14.514986 8.490537 9.718295 48 H 7.107693 9.837694 12.361172 6.141171 8.011435 6 7 8 9 10 6 N 0.000000 7 N 5.127506 0.000000 8 N 6.974586 2.255207 0.000000 9 N 7.611386 10.683649 12.751672 0.000000 10 C 3.200744 2.981467 4.423501 10.326545 0.000000 11 C 2.490471 4.472251 5.863578 10.043048 1.558557 12 C 3.542967 2.429482 3.603141 10.337782 1.548945 13 C 4.650408 3.361983 4.201709 11.773986 1.536020 14 C 3.033254 5.406522 6.925695 10.123525 2.553371 15 C 1.296797 4.929691 6.484670 8.868314 2.546306 16 C 5.508261 4.199763 4.379300 12.879337 2.574754 17 C 5.473651 3.651651 4.517677 12.162322 2.547829 18 C 1.379047 6.023125 7.795241 6.865111 4.408486 19 C 6.841123 5.095165 4.850973 14.178268 3.864488 20 C 6.813195 4.640980 4.975606 13.519007 3.842108 21 C 6.042144 2.199896 1.322903 12.284026 3.533344 22 C 2.313750 6.499837 7.978153 7.767717 4.790066 23 C 7.379492 5.254586 5.111345 14.444930 4.328791 24 C 2.457353 6.731569 8.659784 5.389627 5.511433 25 C 6.437509 1.321988 1.355175 11.788133 4.084866 26 C 3.735586 7.966088 9.809860 4.831766 6.814774 27 C 2.838817 6.452292 8.555143 4.833233 5.539407 28 C 4.872912 8.810320 10.734173 3.509116 7.906572 29 C 4.221542 7.463653 9.596491 3.510560 6.832792 30 C 5.068342 8.587445 10.637962 2.595271 7.915576 31 C 6.469702 9.717097 11.783311 1.159827 9.236662 32 H 3.327570 4.962343 5.977454 10.938610 2.141268 33 H 2.953636 2.718888 4.199687 9.349409 2.163698 34 H 3.978897 3.304609 3.917323 10.979144 2.197511 35 H 2.804698 5.331900 7.108645 9.339609 2.827956 36 H 4.066919 5.511158 6.830768 11.085366 2.770613 37 H 3.275117 6.411628 7.883365 10.192950 3.500307 38 H 3.765291 1.996133 4.086636 9.639102 1.934735 39 H 5.243139 3.552149 4.839657 11.457837 2.711172 40 H 7.577120 5.915353 5.373702 15.021290 4.726319 41 H 7.552836 5.227845 5.582031 13.926093 4.710898 42 H 6.366248 3.227667 2.152016 12.879485 3.923537 43 H 3.356132 7.347523 8.724737 7.732911 5.806323 44 H 7.160545 2.101074 2.149842 11.988099 4.924125 45 H 4.091037 8.424275 10.120916 5.633837 7.123536 46 H 2.468033 5.638065 7.807834 5.651740 4.735009 47 H 5.836210 9.791430 11.655563 3.490588 8.895306 48 H 4.853906 7.547474 9.735224 3.492849 7.144981 11 12 13 14 15 11 C 0.000000 12 C 2.550008 0.000000 13 C 2.526253 2.528753 0.000000 14 C 1.532115 3.909994 3.078110 0.000000 15 C 1.507329 2.897085 3.869496 2.494696 0.000000 16 C 3.169943 3.087170 1.393689 3.847565 4.491770 17 C 3.562866 3.641468 1.394819 3.623492 4.909773 18 C 3.672237 4.402788 5.887661 4.292490 2.217508 19 C 4.449367 4.387754 2.448824 4.869614 5.830855 20 C 4.740702 4.801019 2.438337 4.686306 6.165442 21 C 4.828565 2.528758 3.455051 6.032555 5.410094 22 C 3.915560 4.544763 6.179277 4.770777 2.436449 23 C 5.074583 5.075565 2.792874 5.197096 6.527618 24 C 4.939419 5.511990 7.017437 5.350465 3.585203 25 C 5.612335 3.474294 4.081741 6.530767 6.170852 26 C 6.159588 6.691778 8.323209 6.587698 4.722710 27 C 5.221372 5.696039 7.002980 5.436113 4.123586 28 C 7.352497 7.803630 9.419785 7.672015 5.972101 29 C 6.582598 6.965242 8.270767 6.703728 5.508378 30 C 7.535453 7.923763 9.398113 7.723668 6.301569 31 C 8.916109 9.246824 10.699513 9.037519 7.718825 32 H 1.093567 2.823436 2.632582 2.150534 2.110573 33 H 2.842562 1.091703 3.462094 4.180642 2.622266 34 H 2.744915 1.089057 2.864832 4.224336 3.064528 35 H 2.166401 4.186608 3.544987 1.090471 2.752854 36 H 2.171144 4.246140 2.707704 1.092585 3.447078 37 H 2.163945 4.705923 4.019977 1.092507 2.726528 38 H 3.223696 2.422519 2.716320 3.776984 3.753577 39 H 3.747122 3.882954 2.129605 3.621584 4.933988 40 H 5.163911 5.067188 3.424239 5.653255 6.474375 41 H 5.620685 5.709976 3.422457 5.386048 7.020787 42 H 4.985400 2.864713 3.750281 6.271235 5.563185 43 H 4.950675 5.415587 7.178695 5.814335 3.496194 44 H 6.468058 4.457379 4.879954 7.254390 7.021522 45 H 6.339450 6.911469 8.605122 6.862611 4.847035 46 H 4.575701 5.048182 6.140495 4.718298 3.721258 47 H 8.288941 8.730214 10.411786 8.629138 6.866647 48 H 7.048925 7.364347 8.505934 7.056881 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627968 6.794394 0.000000 19 C 1.383786 2.782825 7.989664 0.000000 20 C 2.755757 1.390590 8.133057 2.424285 0.000000 21 C 3.503158 4.153028 6.830216 4.224713 4.786067 22 C 6.652389 7.277876 1.367467 8.007330 8.547405 23 C 2.365087 2.384347 8.633152 1.386047 1.385025 24 C 7.896799 7.766723 1.475716 9.250554 9.139629 25 C 4.675791 4.180472 7.306991 5.288302 4.842669 26 C 9.120815 9.131344 2.510309 10.486277 10.498651 27 C 8.067671 7.524259 2.483249 9.374598 8.902691 28 C 10.308931 10.119092 3.780646 11.667215 11.499405 29 C 9.385735 8.689200 3.762904 10.674525 10.056096 30 C 10.429293 9.923374 4.269876 11.754470 11.300952 31 C 11.776648 11.142498 5.705296 13.086854 12.509676 32 H 2.753432 3.844328 4.310442 3.981219 4.814157 33 H 4.137563 4.473238 3.609995 5.461306 5.725486 34 H 2.924501 4.163900 4.685078 4.205055 5.162239 35 H 4.573158 3.832841 4.106367 5.595526 4.991247 36 H 3.389139 2.998898 5.355533 4.175109 3.850427 37 H 4.567126 4.625703 4.322660 5.534436 5.580565 38 H 3.998046 2.878851 4.908501 5.047150 4.192689 39 H 3.350037 1.083006 6.583922 3.865787 2.146103 40 H 2.151686 3.865191 8.644959 1.082420 3.409506 41 H 3.838781 2.163385 8.899945 3.399324 1.083099 42 H 3.403234 4.637621 7.079744 4.051984 5.151371 43 H 7.569222 8.314967 2.211930 8.913814 9.571538 44 H 5.560426 4.719851 8.034836 6.055933 5.273251 45 H 9.259953 9.533224 2.740589 10.625854 10.873238 46 H 7.289234 6.552375 2.671270 8.554089 7.922537 47 H 11.249156 11.154621 4.655520 12.615056 12.532638 48 H 9.710401 8.759411 4.630188 10.945411 10.094100 21 22 23 24 25 21 C 0.000000 22 C 6.879732 0.000000 23 C 4.794267 8.841034 0.000000 24 C 7.831684 2.538568 9.780702 0.000000 25 C 2.090242 7.712182 5.337711 8.008295 0.000000 26 C 8.956345 3.033330 11.088181 1.400292 9.210066 27 C 7.899078 3.763337 9.717080 1.400087 7.713726 28 C 9.984873 4.413440 12.185817 2.421514 10.026703 29 C 9.045041 4.946592 10.946905 2.421522 8.666572 30 C 10.026002 5.209402 12.123472 2.794359 9.781374 31 C 11.256984 6.620916 13.394924 4.229801 10.860524 32 H 4.832057 4.222211 4.842542 5.693606 5.970148 33 H 3.240694 3.837328 6.111860 4.603681 3.883707 34 H 2.645460 4.506853 5.150941 5.941799 4.135716 35 H 6.340963 4.877881 5.741600 4.913136 6.511717 36 H 6.021099 5.792350 4.342328 6.410438 6.494736 37 H 6.910499 4.659011 5.957926 5.393345 7.551698 38 H 3.707476 5.653482 5.091711 5.580987 3.188964 39 H 4.605845 7.257931 3.369882 7.385672 4.197507 40 H 4.711262 8.512584 2.161110 9.970310 6.014919 41 H 5.593943 9.417500 2.143793 9.809655 5.321468 42 H 1.080347 6.925086 4.875358 8.200761 3.149627 43 H 7.618108 1.079845 9.810929 2.943214 8.516119 44 H 3.134324 8.550976 5.900646 8.600366 1.080344 45 H 9.173211 2.746521 11.342645 2.161853 9.651711 46 H 7.210062 4.023728 8.801603 2.145956 6.906192 47 H 10.885138 5.077515 13.182006 3.404453 10.989024 48 H 9.312379 5.884860 11.087665 3.404658 8.695668 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721135 2.454036 2.454726 1.435443 32 H 6.805045 6.145933 8.074118 7.524361 8.389760 33 H 5.744759 4.810703 6.817076 6.048004 6.948022 34 H 7.008060 6.345516 8.214044 7.654713 8.499837 35 H 6.207994 4.753256 7.158058 5.933559 7.041435 36 H 7.668578 6.415683 8.736021 7.653716 8.731078 37 H 6.494401 5.650615 7.607818 6.897242 7.785099 38 H 6.940084 5.166841 7.779489 6.241393 7.477347 39 H 8.778623 6.965427 9.658681 8.037770 9.330822 40 H 11.148111 10.201857 12.377763 11.529004 12.553617 41 H 11.191358 9.445578 12.119486 10.520475 11.815847 42 H 9.257224 8.434497 10.368266 9.638386 10.542330 43 H 2.931365 4.299550 4.260164 5.300613 5.284873 44 H 9.805611 8.155457 10.514840 8.988972 10.142689 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261770 3.316121 0.000000 34 H 9.863791 2.595878 1.778730 0.000000 35 H 8.290706 3.058536 4.274449 4.726642 0.000000 36 H 10.018345 2.494296 4.741461 4.533663 1.776111 37 H 9.103985 2.475909 4.896145 4.856741 1.774528 38 H 8.643474 4.034869 2.566644 3.477955 3.475489 39 H 10.481059 4.297688 4.508467 4.620034 3.511455 40 H 13.912674 4.513630 6.141312 4.679858 6.473338 41 H 12.961095 5.788888 6.573286 6.162803 5.545016 42 H 11.821750 4.754479 3.634858 2.541869 6.739251 43 H 6.625171 5.158063 4.668448 5.281233 5.936019 44 H 11.126435 6.907400 4.773588 5.187332 7.119401 45 H 4.584070 6.830939 6.002461 7.062446 6.641828 46 H 4.598855 5.583471 4.264777 5.810360 3.948690 47 H 2.674809 8.949361 7.732890 9.072855 8.159111 48 H 2.675666 8.055525 6.498050 8.157937 6.177752 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975358 4.812362 0.000000 39 H 3.135350 4.678222 2.401711 0.000000 40 H 4.986882 6.192072 6.023747 4.948128 0.000000 41 H 4.510855 6.278306 4.741084 2.495396 4.297308 42 H 6.247481 7.042240 4.523977 5.261199 4.306531 43 H 6.831426 5.626116 6.641816 8.315987 9.351591 44 H 7.182062 8.308154 3.713294 4.573597 6.813175 45 H 7.950677 6.658846 7.493781 9.290992 11.200007 46 H 5.620710 5.092379 4.207770 5.937764 9.433580 47 H 9.705366 8.495283 8.826153 10.719878 13.288440 48 H 7.922197 7.343375 6.295810 8.002678 11.857123 41 42 43 44 45 41 H 0.000000 42 H 6.049611 0.000000 43 H 10.460690 7.595466 0.000000 44 H 5.553262 4.165320 9.357856 0.000000 45 H 11.635335 9.351992 2.297321 10.328857 0.000000 46 H 8.421679 7.814550 4.764750 7.318260 4.294074 47 H 13.172886 11.222024 4.718019 11.487177 2.455936 48 H 10.455778 9.999495 6.316575 8.894814 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833367 0.0627953 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6006342354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5584953832 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Lowest energy guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000001 -0.000004 -0.000001 Rot= 1.000000 0.000001 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3168 640. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1329 231. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000390 -0.000002876 -0.000001868 2 9 0.000000286 -0.000001927 -0.000000288 3 9 -0.000000196 0.000001559 0.000000169 4 8 -0.000000134 0.000001408 0.000000628 5 7 0.000000665 -0.000000442 0.000003001 6 7 -0.000000041 -0.000000191 -0.000001196 7 7 -0.000000096 0.000000453 0.000003125 8 7 0.000000302 -0.000000788 0.000004503 9 7 -0.000000351 0.000001614 -0.000000091 10 6 -0.000000026 0.000000023 0.000000009 11 6 -0.000000003 -0.000000302 -0.000001563 12 6 0.000000002 -0.000001434 0.000001090 13 6 -0.000000093 0.000000604 0.000000178 14 6 -0.000000164 0.000000873 -0.000002517 15 6 0.000000179 -0.000001143 -0.000001509 16 6 0.000000008 -0.000000323 -0.000000227 17 6 -0.000000262 0.000001742 0.000000293 18 6 0.000000225 -0.000001151 -0.000001360 19 6 -0.000000010 -0.000000206 -0.000000164 20 6 -0.000000338 0.000002290 0.000000405 21 6 -0.000000286 -0.000001331 0.000003017 22 6 0.000000366 -0.000002673 -0.000001759 23 6 -0.000000185 0.000001169 0.000000141 24 6 0.000000052 -0.000000595 -0.000001142 25 6 -0.000000094 0.000000470 0.000004634 26 6 0.000000110 -0.000001380 -0.000001506 27 6 -0.000000146 0.000000783 -0.000000501 28 6 0.000000074 -0.000000818 -0.000001137 29 6 -0.000000385 0.000001357 -0.000000343 30 6 -0.000000170 0.000000521 -0.000000540 31 6 0.000000211 0.000001362 -0.000000567 32 1 0.000000158 -0.000001065 -0.000001804 33 1 0.000000210 -0.000001185 0.000001097 34 1 0.000000464 -0.000002069 0.000000943 35 1 -0.000000323 0.000001789 -0.000002225 36 1 -0.000000233 0.000001357 -0.000002526 37 1 -0.000000061 0.000000576 -0.000003666 38 1 -0.000000239 0.000001505 0.000001509 39 1 -0.000000403 0.000002734 0.000000529 40 1 0.000000153 -0.000001002 -0.000000316 41 1 -0.000000466 0.000003362 0.000000592 42 1 0.000000445 -0.000002339 0.000003020 43 1 0.000000504 -0.000003534 -0.000001785 44 1 -0.000000155 0.000001260 0.000005305 45 1 0.000000345 -0.000002448 -0.000001956 46 1 -0.000000182 0.000001359 -0.000000287 47 1 0.000000228 -0.000001402 -0.000001488 48 1 -0.000000336 0.000002456 0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005305 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000076 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= -7.73D-11 DEPred=-3.29D-11 R= 2.35D+00 Trust test= 2.35D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-1.06364333D-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= 3.02648240D-03 Quartic linear search produced a step of -0.12767. Iteration 1 RMS(Cart)= 0.00001849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 0.00000 0.00000 0.00000 0.00000 2.55662 R4 2.53308 -0.00000 -0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 0.00000 0.00000 2.65693 R6 1.83757 0.00000 -0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 0.00000 -0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 0.00000 -0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 -0.00000 -0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 -0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 0.00000 0.00000 0.00000 2.92708 R18 2.90266 0.00000 -0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 0.00000 -0.00000 0.00000 0.00000 2.89528 R20 2.84844 0.00000 -0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 -0.00000 0.00000 -0.00000 2.06302 R23 2.05802 0.00000 -0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 -0.00000 0.00000 0.00000 2.63369 R25 2.63583 0.00000 -0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 0.00000 -0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 -0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 -0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 -0.00000 0.00000 -0.00000 2.58414 R33 2.78870 -0.00000 -0.00000 -0.00000 -0.00000 2.78870 R34 2.61925 -0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 -0.00000 -0.00000 -0.00000 -0.00000 2.04548 R36 2.61732 -0.00000 0.00000 -0.00000 -0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 R38 2.04156 0.00000 0.00000 -0.00000 0.00000 2.04156 R39 2.04061 0.00000 0.00000 0.00000 0.00000 2.04061 R40 2.64617 -0.00000 -0.00000 -0.00000 -0.00000 2.64617 R41 2.64578 -0.00000 -0.00000 0.00000 0.00000 2.64578 R42 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 -0.00000 0.00000 0.00000 2.61912 R46 2.04757 -0.00000 0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 0.00000 -0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 0.00000 -0.00000 -0.00000 -0.00000 1.56136 A2 1.87569 -0.00000 0.00000 -0.00000 -0.00000 1.87569 A3 2.09721 0.00000 -0.00000 0.00000 0.00000 2.09721 A4 1.91070 -0.00000 -0.00000 -0.00000 -0.00000 1.91070 A5 2.26821 -0.00000 -0.00000 -0.00000 -0.00000 2.26821 A6 1.95297 -0.00000 0.00000 0.00000 0.00000 1.95297 A7 1.79173 -0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 0.00000 0.00000 0.00000 0.00000 1.87538 A10 1.90163 -0.00000 -0.00000 -0.00000 -0.00000 1.90163 A11 1.92960 -0.00000 -0.00000 0.00000 -0.00000 1.92960 A12 1.92490 -0.00000 -0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 0.00000 0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A15 1.94445 0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 -0.00000 -0.00000 0.00000 0.00000 1.95993 A17 1.85630 0.00000 -0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 -0.00000 0.00000 0.00000 1.92548 A19 1.89944 -0.00000 0.00000 -0.00000 0.00000 1.89944 A20 1.87472 -0.00000 0.00000 -0.00000 -0.00000 1.87471 A21 1.93250 0.00000 -0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 -0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 -0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 -0.00000 -0.00000 -0.00000 -0.00000 1.89912 A25 1.94836 0.00000 0.00000 0.00000 0.00000 1.94837 A26 1.90769 0.00000 0.00000 0.00000 0.00000 1.90769 A27 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A28 2.10632 -0.00000 -0.00000 -0.00000 -0.00000 2.10632 A29 2.03128 -0.00000 -0.00000 -0.00000 -0.00000 2.03128 A30 1.92431 -0.00000 -0.00000 -0.00000 -0.00000 1.92431 A31 1.92868 0.00000 0.00000 0.00000 0.00000 1.92868 A32 1.91882 0.00000 0.00000 0.00000 0.00000 1.91882 A33 1.90060 -0.00000 0.00000 -0.00000 -0.00000 1.90060 A34 1.89820 -0.00000 -0.00000 -0.00000 -0.00000 1.89820 A35 1.89261 -0.00000 -0.00000 -0.00000 -0.00000 1.89261 A36 1.98573 0.00000 -0.00000 0.00000 0.00000 1.98573 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18366 0.00000 -0.00000 0.00000 0.00000 2.18366 A39 2.08228 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-0.00000 0.00000 0.00000 -3.14010 D119 3.13338 0.00000 0.00000 0.00000 0.00000 3.13338 D120 -0.00525 0.00000 -0.00000 0.00000 0.00000 -0.00525 D121 0.00344 0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 -0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 0.00000 -0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.583219D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758884 -1.708903 2.595357 2 9 0 -3.549897 -0.981836 1.771370 3 9 0 -6.992980 -0.952892 -1.393261 4 8 0 -0.814897 0.231194 -1.270377 5 7 0 -2.111722 2.017694 0.699429 6 7 0 1.553704 -1.055945 0.250850 7 7 0 -1.844009 2.724637 -0.423036 8 7 0 -3.651452 3.571109 0.627007 9 7 0 8.626128 1.001741 -1.667471 10 6 0 -1.512630 -0.224615 -0.138033 11 6 0 -0.879757 -1.584678 0.284818 12 6 0 -1.359969 0.815570 0.999482 13 6 0 -2.998400 -0.432616 -0.467550 14 6 0 -0.817424 -2.562692 -0.892883 15 6 0 0.487347 -1.413744 0.896252 16 6 0 -3.943222 -0.796295 0.490268 17 6 0 -3.470655 -0.255264 -1.767950 18 6 0 2.655983 -0.987372 1.076714 19 6 0 -5.286859 -0.977061 0.213091 20 6 0 -4.810291 -0.426570 -2.099267 21 6 0 -3.195467 2.528533 1.301681 22 6 0 2.413457 -1.305293 2.384412 23 6 0 -5.696584 -0.784501 -1.096937 24 6 0 3.950455 -0.574594 0.500786 25 6 0 -2.794227 3.643728 -0.420079 26 6 0 5.148900 -0.723956 1.209474 27 6 0 3.985166 -0.018193 -0.783526 28 6 0 6.353256 -0.318246 0.657519 29 6 0 5.184385 0.388992 -1.346560 30 6 0 6.374170 0.241665 -0.625165 31 6 0 7.619619 0.661829 -1.202070 32 1 0 -1.533296 -2.001977 1.055944 33 1 0 -0.304784 1.077920 1.097317 34 1 0 -1.724095 0.427693 1.949750 35 1 0 -0.155889 -2.177031 -1.669262 36 1 0 -1.812401 -2.713198 -1.318456 37 1 0 -0.436382 -3.529177 -0.554823 38 1 0 -1.006744 1.179327 -1.369383 39 1 0 -2.756418 0.018017 -2.534817 40 1 0 -5.984390 -1.255918 0.992399 41 1 0 -5.164705 -0.286496 -3.113109 42 1 0 -3.603663 2.118401 2.213994 43 1 0 3.097933 -1.312065 3.219584 44 1 0 -2.863476 4.390505 -1.197685 45 1 0 5.150324 -1.171921 2.196995 46 1 0 3.058055 0.092290 -1.333339 47 1 0 7.277067 -0.438540 1.211734 48 1 0 5.203456 0.821562 -2.340416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446704 0.000000 3 F 8.750544 4.676596 0.000000 4 O 4.602680 4.266602 6.291730 0.000000 5 N 5.071730 3.494937 6.085262 2.958626 0.000000 6 N 2.560235 5.325807 8.703995 3.095340 4.804563 7 N 5.961713 4.632862 6.401364 2.827421 1.353280 8 N 7.155696 4.695656 5.976109 4.775054 2.188404 9 N 9.349482 12.806865 15.743326 9.480738 11.042454 10 C 3.851533 2.893037 5.669235 1.405986 2.467428 11 C 2.835342 3.114949 6.370761 2.391700 3.829715 12 C 3.661874 2.936370 6.370518 2.406419 1.449229 13 C 5.012732 2.370349 4.133316 2.419268 2.855180 14 C 3.921928 4.130830 6.401510 2.819274 5.019023 15 C 1.745797 4.153519 7.836424 3.015948 4.309137 16 C 5.232022 1.352905 3.587928 3.733902 3.364027 17 C 6.248241 3.613997 3.610243 2.745409 3.619529 18 C 2.534929 6.244640 9.960143 4.363570 5.648342 19 C 6.539250 2.333515 2.343459 4.864052 4.391649 20 C 7.395916 4.108375 2.353634 4.133144 4.592320 21 C 5.938548 3.559342 5.814133 4.190508 1.340958 22 C 1.716103 6.003502 10.142784 5.112782 5.861625 23 C 7.494039 3.588090 1.340451 4.989246 4.891877 24 C 3.982462 7.618104 11.112574 5.147319 6.596166 25 C 7.097049 5.173908 6.301232 4.035609 2.088803 26 C 4.707763 8.720740 12.419819 6.529077 7.777751 27 C 4.968324 8.014567 11.034725 4.831132 6.596669 28 C 6.081623 9.987666 13.517785 7.443191 8.781470 29 C 6.286885 9.374878 12.251165 6.001840 7.750607 30 C 6.760763 10.282386 13.442383 7.217971 8.770358 31 C 8.192100 11.674805 14.702786 8.445778 10.007650 32 H 2.776647 2.370486 6.075142 3.303774 4.076694 33 H 3.337947 3.902269 7.420186 2.565762 2.075215 34 H 3.338718 2.313471 6.390844 3.351786 2.059529 35 H 4.386676 4.978527 6.951296 2.528428 5.199201 36 H 4.789368 3.945065 5.471990 3.109143 5.151970 37 H 3.829581 4.646945 7.094308 3.846516 5.928549 38 H 5.213298 4.582857 6.354680 0.972400 2.490746 39 H 6.454322 4.491387 4.493804 2.326748 3.856771 40 H 6.945963 2.570733 2.607768 5.835693 5.079363 41 H 8.348576 5.191265 2.597027 4.752314 5.400503 42 H 5.815970 3.132136 5.825170 4.845576 2.128366 43 H 2.453220 6.811756 11.101075 6.152368 6.676749 44 H 8.044342 6.176448 6.755957 4.637006 3.129602 45 H 4.442048 8.712700 12.664823 7.040970 8.071781 46 H 4.895419 7.379566 10.105410 3.875954 5.879278 47 H 6.783431 10.855022 14.514985 8.490542 9.718276 48 H 7.107695 9.837694 12.361183 6.141180 8.011443 6 7 8 9 10 6 N 0.000000 7 N 5.127512 0.000000 8 N 6.974581 2.255207 0.000000 9 N 7.611387 10.683668 12.751677 0.000000 10 C 3.200741 2.981464 4.423501 10.326546 0.000000 11 C 2.490471 4.472251 5.863576 10.043049 1.558557 12 C 3.542952 2.429483 3.603141 10.337767 1.548945 13 C 4.650407 3.361970 4.201707 11.773990 1.536020 14 C 3.033259 5.406521 6.925697 10.123529 2.553373 15 C 1.296797 4.929700 6.484667 8.868315 2.546307 16 C 5.508261 4.199736 4.379274 12.879338 2.574754 17 C 5.473649 3.651654 4.517702 12.162332 2.547829 18 C 1.379048 6.023138 7.795237 6.865112 4.408485 19 C 6.841122 5.095139 4.850951 14.178271 3.864488 20 C 6.813193 4.640979 4.975632 13.519019 3.842108 21 C 6.042132 2.199896 1.322903 12.284017 3.533347 22 C 2.313749 6.499855 7.978151 7.767718 4.790068 23 C 7.379491 5.254571 5.111348 14.444938 4.328792 24 C 2.457353 6.731582 8.659780 5.389628 5.511431 25 C 6.437513 1.321988 1.355175 11.788155 4.084864 26 C 3.735587 7.966094 9.809845 4.831765 6.814771 27 C 2.838815 6.452314 8.555153 4.833234 5.539408 28 C 4.872913 8.810329 10.734160 3.509115 7.906569 29 C 4.221540 7.463675 9.596502 3.510562 6.832793 30 C 5.068342 8.587460 10.637962 2.595271 7.915575 31 C 6.469702 9.717115 11.783313 1.159827 9.236662 32 H 3.327570 4.962339 5.977446 10.938611 2.141267 33 H 2.953619 2.718891 4.199687 9.349387 2.163696 34 H 3.978871 3.304609 3.917322 10.979113 2.197512 35 H 2.804705 5.331902 7.108651 9.339615 2.827956 36 H 4.066924 5.511155 6.830772 11.085372 2.770615 37 H 3.275123 6.411628 7.883366 10.192953 3.500308 38 H 3.765301 1.996138 4.086646 9.639119 1.934734 39 H 5.243137 3.552168 4.839698 11.457851 2.711172 40 H 7.577120 5.915321 5.373667 15.021290 4.726320 41 H 7.552833 5.227851 5.582071 13.926109 4.710897 42 H 6.366227 3.227667 2.152016 12.879460 3.923541 43 H 3.356132 7.347546 8.724737 7.732913 5.806326 44 H 7.160556 2.101074 2.149841 11.988137 4.924123 45 H 4.091040 8.424276 10.120892 5.633837 7.123532 46 H 2.468029 5.638097 7.807857 5.651741 4.735013 47 H 5.836212 9.791434 11.655544 3.490587 8.895302 48 H 4.853904 7.547503 9.735246 3.492851 7.144984 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526252 2.528756 0.000000 14 C 1.532115 3.909993 3.078113 0.000000 15 C 1.507330 2.897080 3.869495 2.494696 0.000000 16 C 3.169949 3.087168 1.393689 3.847580 4.491771 17 C 3.562857 3.641478 1.394819 3.623479 4.909768 18 C 3.672238 4.402775 5.887660 4.292493 2.217508 19 C 4.449369 4.387756 2.448824 4.869625 5.830853 20 C 4.740693 4.801029 2.438337 4.686295 6.165437 21 C 4.828563 2.528758 3.455057 6.032558 5.410087 22 C 3.915560 4.544759 6.179275 4.770776 2.436449 23 C 5.074579 5.075571 2.792875 5.197095 6.527614 24 C 4.939419 5.511974 7.017436 5.350469 3.585204 25 C 5.612334 3.474295 4.081730 6.530768 6.170857 26 C 6.159589 6.691757 8.323207 6.587707 4.722711 27 C 5.221371 5.696029 7.002984 5.436112 4.123586 28 C 7.352499 7.803609 9.419784 7.672023 5.972102 29 C 6.582597 6.965231 8.270771 6.703728 5.508378 30 C 7.535453 7.923746 9.398115 7.723673 6.301570 31 C 8.916110 9.246808 10.699516 9.037523 7.718825 32 H 1.093567 2.823438 2.632577 2.150535 2.110572 33 H 2.842565 1.091703 3.462094 4.180640 2.622268 34 H 2.744912 1.089057 2.864842 4.224336 3.064510 35 H 2.166401 4.186605 3.544991 1.090471 2.752856 36 H 2.171145 4.246144 2.707709 1.092585 3.447078 37 H 2.163945 4.705922 4.019980 1.092507 2.726527 38 H 3.223697 2.422521 2.716313 3.776982 3.753588 39 H 3.747109 3.882966 2.129605 3.621560 4.933982 40 H 5.163916 5.067187 3.424239 5.653271 6.474374 41 H 5.620672 5.709988 3.422457 5.386030 7.020780 42 H 4.985396 2.864712 3.750295 6.271239 5.563170 43 H 4.950675 5.415586 7.178694 5.814333 3.496194 44 H 6.468057 4.457380 4.879939 7.254390 7.021531 45 H 6.339453 6.911445 8.605119 6.862624 4.847037 46 H 4.575698 5.048180 6.140502 4.718291 3.721257 47 H 8.288943 8.730190 10.411783 8.629149 6.866648 48 H 7.048924 7.364340 8.505941 7.056878 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627966 6.794394 0.000000 19 C 1.383786 2.782824 7.989661 0.000000 20 C 2.755757 1.390590 8.133056 2.424285 0.000000 21 C 3.503143 4.153057 6.830202 4.224706 4.786098 22 C 6.652385 7.277874 1.367467 8.007324 8.547401 23 C 2.365087 2.384347 8.633150 1.386048 1.385025 24 C 7.896797 7.766725 1.475716 9.250552 9.139631 25 C 4.675759 4.180484 7.307001 5.288270 4.842676 26 C 9.120810 9.131345 2.510309 10.486272 10.498652 27 C 8.067673 7.524265 2.483250 9.374600 8.902697 28 C 10.308927 10.119096 3.780646 11.667212 11.499408 29 C 9.385737 8.689209 3.762905 10.674528 10.056105 30 C 10.429293 9.923380 4.269876 11.754470 11.300960 31 C 11.776648 11.142507 5.705296 13.086856 12.509685 32 H 2.753435 3.844314 4.310442 3.981218 4.814142 33 H 4.137563 4.473240 3.609985 5.461307 5.725490 34 H 2.924510 4.163916 4.685049 4.205069 5.162258 35 H 4.573171 3.832832 4.106372 5.595537 4.991240 36 H 3.389159 2.998882 5.355536 4.175125 3.850413 37 H 4.567142 4.625689 4.322662 5.534448 5.580552 38 H 3.998036 2.878847 4.908517 5.047139 4.192685 39 H 3.350037 1.083006 6.583923 3.865787 2.146102 40 H 2.151686 3.865191 8.644956 1.082420 3.409506 41 H 3.838781 2.163384 8.899944 3.399324 1.083099 42 H 3.403232 4.637657 7.079717 4.051993 5.151413 43 H 7.569217 8.314966 2.211930 8.913807 9.571535 44 H 5.560390 4.719856 8.034854 6.055893 5.273249 45 H 9.259946 9.533222 2.740589 10.625847 10.873236 46 H 7.289239 6.552384 2.671270 8.554095 7.922546 47 H 11.249150 11.154624 4.655520 12.615051 12.532641 48 H 9.710405 8.759422 4.630188 10.945417 10.094113 21 22 23 24 25 21 C 0.000000 22 C 6.879720 0.000000 23 C 4.794282 8.841028 0.000000 24 C 7.831668 2.538568 9.780702 0.000000 25 C 2.090241 7.712195 5.337697 8.008306 0.000000 26 C 8.956319 3.033328 11.088179 1.400292 9.210069 27 C 7.899076 3.763339 9.717085 1.400087 7.713750 28 C 9.984849 4.413438 12.185817 2.421514 10.026709 29 C 9.045039 4.946594 10.946911 2.421522 8.666598 30 C 10.025989 5.209403 12.123477 2.794359 9.781391 31 C 11.256972 6.620917 13.394931 4.229802 10.860544 32 H 4.832052 4.222209 4.842532 5.693605 5.970141 33 H 3.240693 3.837336 6.111863 4.603662 3.883709 34 H 2.645460 4.506829 5.150959 5.941767 4.135716 35 H 6.340967 4.877882 5.741602 4.913143 6.511721 36 H 6.021107 5.792349 4.342329 6.410443 6.494734 37 H 6.910500 4.659007 5.957924 5.393349 7.551699 38 H 3.707485 5.653502 5.091703 5.581003 3.188973 39 H 4.605884 7.257931 3.369882 7.385676 4.197538 40 H 4.711244 8.512577 2.161110 9.970307 6.014878 41 H 5.593984 9.417495 2.143793 9.809657 5.321488 42 H 1.080347 6.925060 4.875389 8.200732 3.149627 43 H 7.618098 1.079845 9.810922 2.943215 8.516136 44 H 3.134324 8.550997 5.900622 8.600388 1.080344 45 H 9.173177 2.746517 11.342640 2.161853 9.651707 46 H 7.210072 4.023731 8.801610 2.145956 6.906226 47 H 10.885108 5.077512 13.182005 3.404453 10.989026 48 H 9.312386 5.884863 11.087675 3.404658 8.695703 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805046 6.145931 8.074119 7.524360 8.389760 33 H 5.744737 4.810687 6.817052 6.047985 6.947999 34 H 7.008021 6.345493 8.214005 7.654688 8.499805 35 H 6.208006 4.753257 7.158070 5.933560 7.041442 36 H 7.668587 6.415683 8.736030 7.653717 8.731083 37 H 6.494412 5.650611 7.607828 6.897240 7.785103 38 H 6.940097 5.166861 7.779502 6.241412 7.477363 39 H 8.778627 6.965436 9.658687 8.037781 9.330832 40 H 11.148105 10.201859 12.377757 11.529006 12.553616 41 H 11.191360 9.445586 12.119491 10.520486 11.815856 42 H 9.257182 8.434483 10.368226 9.638371 10.542302 43 H 2.931361 4.299554 4.260162 5.300617 5.284875 44 H 9.805626 8.155493 10.514859 8.989012 10.142720 45 H 1.084376 3.401791 2.132086 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147221 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261747 3.316130 0.000000 34 H 9.863760 2.595880 1.778730 0.000000 35 H 8.290713 3.058536 4.274440 4.726638 0.000000 36 H 10.018351 2.494296 4.741461 4.533670 1.776111 37 H 9.103989 2.475910 4.896144 4.856739 1.774528 38 H 8.643491 4.034869 2.566640 3.477958 3.475488 39 H 10.481071 4.297670 4.508470 4.620050 3.511434 40 H 13.912674 4.513633 6.141314 4.679870 6.473354 41 H 12.961108 5.788870 6.573291 6.162824 5.545003 42 H 11.821724 4.754474 3.634856 2.541868 6.739255 43 H 6.625173 5.158061 4.668460 5.281211 5.936020 44 H 11.126469 6.907392 4.773590 5.187332 7.119406 45 H 4.584070 6.830941 6.002439 7.062403 6.641843 46 H 4.598855 5.583469 4.264767 5.810346 3.948683 47 H 2.674809 8.949362 7.732865 9.072813 8.159125 48 H 2.675666 8.055524 6.498033 8.157918 6.177749 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975353 4.812362 0.000000 39 H 3.135321 4.678197 2.401715 0.000000 40 H 4.986904 6.192091 6.023736 4.948128 0.000000 41 H 4.510832 6.278283 4.741082 2.495395 4.297308 42 H 6.247494 7.042241 4.523986 5.261240 4.306528 43 H 6.831424 5.626110 6.641838 8.315988 9.351582 44 H 7.182058 8.308154 3.713301 4.573624 6.813125 45 H 7.950690 6.658862 7.493791 9.290993 11.199998 46 H 5.620705 5.092367 4.207795 5.937774 9.433585 47 H 9.705377 8.495296 8.826164 10.719883 13.288432 48 H 7.922195 7.343368 6.295831 8.002691 11.857128 41 42 43 44 45 41 H 0.000000 42 H 6.049662 0.000000 43 H 10.460686 7.595439 0.000000 44 H 5.553273 4.165320 9.357882 0.000000 45 H 11.635334 9.351941 2.297311 10.328864 0.000000 46 H 8.421689 7.814550 4.764756 7.318305 4.294074 47 H 13.172891 11.221977 4.718015 11.487192 2.455936 48 H 10.455793 9.999490 6.316581 8.894863 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833371 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6007643868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5586255184 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3611 233. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000346 -0.000002728 -0.000001889 2 9 0.000000255 -0.000001946 -0.000000476 3 9 -0.000000326 0.000001568 0.000000130 4 8 -0.000000228 0.000001336 0.000000429 5 7 0.000000107 -0.000000432 0.000002680 6 7 -0.000000006 -0.000000446 -0.000001281 7 7 0.000000034 0.000000407 0.000003708 8 7 -0.000000111 -0.000000504 0.000004567 9 7 -0.000000243 0.000001731 -0.000000218 10 6 -0.000000118 0.000000174 0.000000231 11 6 -0.000000015 -0.000000290 -0.000001389 12 6 -0.000000004 -0.000001053 0.000001046 13 6 -0.000000185 0.000000428 0.000000054 14 6 -0.000000152 0.000000932 -0.000002531 15 6 0.000000156 -0.000001056 -0.000001587 16 6 0.000000284 -0.000000526 -0.000000268 17 6 -0.000000219 0.000001958 0.000000502 18 6 0.000000185 -0.000001215 -0.000001370 19 6 0.000000010 -0.000000277 -0.000000130 20 6 -0.000000290 0.000002345 0.000000348 21 6 0.000000389 -0.000002025 0.000003163 22 6 0.000000355 -0.000002623 -0.000001617 23 6 -0.000000127 0.000001175 0.000000215 24 6 0.000000073 -0.000000650 -0.000001193 25 6 0.000000250 0.000000398 0.000004286 26 6 0.000000230 -0.000001419 -0.000001498 27 6 -0.000000113 0.000000841 -0.000000532 28 6 0.000000136 -0.000000851 -0.000001335 29 6 -0.000000107 0.000001397 -0.000000210 30 6 -0.000000072 0.000000605 -0.000000683 31 6 -0.000000274 0.000001102 -0.000000269 32 1 0.000000123 -0.000001109 -0.000001823 33 1 0.000000162 -0.000001268 0.000001230 34 1 0.000000392 -0.000002033 0.000000823 35 1 -0.000000295 0.000001787 -0.000002245 36 1 -0.000000214 0.000001395 -0.000002508 37 1 -0.000000083 0.000000588 -0.000003636 38 1 -0.000000162 0.000001463 0.000001499 39 1 -0.000000376 0.000002849 0.000000604 40 1 0.000000159 -0.000001099 -0.000000317 41 1 -0.000000521 0.000003456 0.000000600 42 1 0.000000303 -0.000002334 0.000002964 43 1 0.000000482 -0.000003468 -0.000001790 44 1 -0.000000125 0.000001383 0.000005272 45 1 0.000000339 -0.000002466 -0.000001986 46 1 -0.000000220 0.000001446 -0.000000238 47 1 0.000000175 -0.000001444 -0.000001544 48 1 -0.000000360 0.000002499 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005272 RMS 0.000001460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000109 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= 3.50D-11 DEPred=-2.58D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00303 0.00376 0.00505 0.00557 0.00688 Eigenvalues --- 0.00994 0.01240 0.01440 0.01580 0.01831 Eigenvalues --- 0.01855 0.02003 0.02096 0.02101 0.02136 Eigenvalues --- 0.02159 0.02162 0.02197 0.02206 0.02212 Eigenvalues --- 0.02220 0.02231 0.02252 0.02259 0.02280 Eigenvalues --- 0.02284 0.02306 0.02422 0.02495 0.02517 Eigenvalues --- 0.02825 0.03134 0.03929 0.04576 0.05129 Eigenvalues --- 0.05386 0.05455 0.05616 0.05664 0.05723 Eigenvalues --- 0.05922 0.06200 0.06502 0.06760 0.08521 Eigenvalues --- 0.08650 0.08997 0.09493 0.11611 0.12734 Eigenvalues --- 0.14510 0.15388 0.15515 0.15866 0.15998 Eigenvalues --- 0.15999 0.16004 0.16006 0.16009 0.16033 Eigenvalues --- 0.16060 0.16115 0.16173 0.16371 0.17350 Eigenvalues --- 0.18760 0.20470 0.21995 0.22100 0.22770 Eigenvalues --- 0.23062 0.23288 0.24077 0.24106 0.24405 Eigenvalues --- 0.24705 0.24799 0.25000 0.25114 0.25433 Eigenvalues --- 0.25980 0.26035 0.27583 0.27852 0.27946 Eigenvalues --- 0.29077 0.29878 0.30488 0.31951 0.32560 Eigenvalues --- 0.32940 0.33160 0.34087 0.34516 0.34557 Eigenvalues --- 0.34636 0.34680 0.34869 0.35091 0.35455 Eigenvalues --- 0.35487 0.35502 0.35593 0.35646 0.35728 Eigenvalues --- 0.35828 0.35953 0.36011 0.36090 0.36472 Eigenvalues --- 0.37198 0.40144 0.42251 0.42528 0.42833 Eigenvalues --- 0.43612 0.43870 0.44647 0.45992 0.46442 Eigenvalues --- 0.46731 0.47266 0.47559 0.47881 0.47933 Eigenvalues --- 0.48927 0.49267 0.50148 0.50946 0.51812 Eigenvalues --- 0.52582 0.53607 0.55229 0.56449 0.61325 Eigenvalues --- 0.64436 0.66831 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-3.01353939D-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: 0.26226 0.73774 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 0.00000 0.00000 3.29908 R2 3.24297 0.00000 0.00000 -0.00000 0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 0.00000 0.00000 2.55662 R4 2.53308 0.00000 0.00000 -0.00000 0.00000 2.53308 R5 2.65693 0.00000 -0.00000 -0.00000 -0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 -0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 -0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 0.00000 0.00000 2.60602 R12 2.49819 -0.00000 0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 0.00000 0.00000 2.56091 R15 2.19176 0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 -0.00000 -0.00000 0.00000 0.00000 2.94525 R17 2.92708 -0.00000 -0.00000 0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 -0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 0.00000 -0.00000 2.84844 R21 2.06654 0.00000 -0.00000 0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 -0.00000 -0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 -0.00000 0.00000 0.00000 2.06454 R29 2.61498 0.00000 0.00000 -0.00000 0.00000 2.61498 R30 2.62783 0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 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1.98573 -0.00000 -0.00000 -0.00000 -0.00000 1.98573 A37 2.11377 0.00000 0.00000 0.00000 0.00000 2.11377 A38 2.18366 -0.00000 -0.00000 0.00000 -0.00000 2.18366 A39 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 2.04210 -0.00000 -0.00000 -0.00000 -0.00000 2.04210 A41 2.15878 0.00000 -0.00000 0.00000 0.00000 2.15878 A42 2.13251 -0.00000 -0.00000 -0.00000 -0.00000 2.13251 A43 2.05890 -0.00000 -0.00000 0.00000 0.00000 2.05890 A44 2.09175 0.00000 0.00000 -0.00000 0.00000 2.09175 A45 2.00355 -0.00000 0.00000 -0.00000 0.00000 2.00355 A46 2.07296 -0.00000 -0.00000 0.00000 -0.00000 2.07296 A47 2.20659 0.00000 -0.00000 0.00000 -0.00000 2.20659 A48 2.04676 -0.00000 -0.00000 -0.00000 -0.00000 2.04676 A49 2.11199 0.00000 -0.00000 0.00000 -0.00000 2.11199 A50 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A51 2.06676 -0.00000 -0.00000 0.00000 0.00000 2.06676 A52 2.12037 0.00000 0.00000 -0.00000 0.00000 2.12037 A53 2.09606 -0.00000 -0.00000 0.00000 -0.00000 2.09606 A54 1.92810 -0.00000 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2.10697 A73 2.07690 -0.00000 -0.00000 0.00000 -0.00000 2.07690 A74 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A75 2.08884 0.00000 -0.00000 0.00000 -0.00000 2.08884 A76 2.09973 0.00000 0.00000 -0.00000 0.00000 2.09973 A77 2.09460 -0.00000 -0.00000 0.00000 -0.00000 2.09460 A78 2.08907 0.00000 -0.00000 0.00000 0.00000 2.08907 A79 2.10003 -0.00000 -0.00000 0.00000 0.00000 2.10003 A80 2.09408 -0.00000 0.00000 -0.00000 -0.00000 2.09408 A81 2.09658 0.00000 0.00000 -0.00000 0.00000 2.09658 A82 2.09249 0.00000 0.00000 -0.00000 0.00000 2.09249 A83 2.09412 -0.00000 -0.00000 0.00000 -0.00000 2.09412 A84 3.14110 0.00000 0.00000 -0.00000 0.00000 3.14110 A85 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 D1 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14068 -0.00000 -0.00000 0.00000 0.00000 3.14068 D3 -0.00551 0.00000 -0.00000 0.00000 0.00000 -0.00551 D4 3.12242 0.00000 -0.00000 -0.00000 -0.00000 3.12241 D5 -2.83879 -0.00000 0.00001 -0.00000 0.00001 -2.83878 D6 -0.75327 0.00000 0.00001 -0.00000 0.00001 -0.75326 D7 1.36094 -0.00000 0.00001 -0.00000 0.00001 1.36095 D8 3.03683 0.00000 0.00000 -0.00001 -0.00001 3.03682 D9 0.01047 0.00000 -0.00000 0.00000 0.00000 0.01047 D10 -1.02958 -0.00000 -0.00001 -0.00001 -0.00002 -1.02959 D11 1.05564 -0.00000 -0.00000 -0.00001 -0.00002 1.05562 D12 3.11984 -0.00000 -0.00000 -0.00001 -0.00002 3.11982 D13 1.97012 -0.00000 -0.00000 -0.00003 -0.00003 1.97008 D14 -2.22785 -0.00000 -0.00000 -0.00003 -0.00004 -2.22789 D15 -0.16365 -0.00000 -0.00000 -0.00003 -0.00004 -0.16369 D16 -0.01669 -0.00000 0.00000 -0.00000 -0.00000 -0.01670 D17 3.13072 -0.00000 0.00000 0.00000 0.00000 3.13073 D18 -3.02823 0.00000 -0.00000 0.00002 0.00001 -3.02821 D19 0.11919 0.00000 -0.00000 0.00002 0.00002 0.11921 D20 -0.00615 0.00000 -0.00000 0.00000 0.00000 -0.00615 D21 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D22 0.00176 -0.00000 -0.00000 -0.00000 -0.00000 0.00176 D23 -3.12652 -0.00000 0.00000 0.00000 0.00000 -3.12652 D24 -0.00118 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -3.13859 D115 3.14063 0.00000 -0.00000 0.00000 -0.00000 3.14063 D116 0.00088 -0.00000 -0.00000 0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 -0.00000 0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 -0.00000 0.00000 -0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 -0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.054162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758887 -1.708901 2.595364 2 9 0 -3.549898 -0.981842 1.771371 3 9 0 -6.992979 -0.952876 -1.393262 4 8 0 -0.814892 0.231186 -1.270370 5 7 0 -2.111715 2.017692 0.699427 6 7 0 1.553703 -1.055952 0.250854 7 7 0 -1.843982 2.724642 -0.423029 8 7 0 -3.651460 3.571092 0.626972 9 7 0 8.626118 1.001756 -1.667478 10 6 0 -1.512628 -0.224620 -0.138027 11 6 0 -0.879758 -1.584682 0.284827 12 6 0 -1.359967 0.815567 0.999486 13 6 0 -2.998397 -0.432617 -0.467547 14 6 0 -0.817429 -2.562701 -0.892870 15 6 0 0.487347 -1.413749 0.896258 16 6 0 -3.943222 -0.796297 0.490269 17 6 0 -3.470652 -0.255258 -1.767946 18 6 0 2.655983 -0.987374 1.076716 19 6 0 -5.286859 -0.977058 0.213091 20 6 0 -4.810288 -0.426558 -2.099265 21 6 0 -3.195481 2.528517 1.301653 22 6 0 2.413459 -1.305290 2.384416 23 6 0 -5.696582 -0.784491 -1.096937 24 6 0 3.950453 -0.574595 0.500786 25 6 0 -2.794208 3.643723 -0.420092 26 6 0 5.148902 -0.723973 1.209463 27 6 0 3.985158 -0.018173 -0.783517 28 6 0 6.353256 -0.318259 0.657506 29 6 0 5.184374 0.389016 -1.346553 30 6 0 6.374164 0.241672 -0.625169 31 6 0 7.619611 0.661841 -1.202075 32 1 0 -1.533296 -2.001978 1.055956 33 1 0 -0.304781 1.077914 1.097323 34 1 0 -1.724096 0.427693 1.949754 35 1 0 -0.155901 -2.177040 -1.669255 36 1 0 -1.812408 -2.713215 -1.318435 37 1 0 -0.436379 -3.529183 -0.554810 38 1 0 -1.006729 1.179321 -1.369375 39 1 0 -2.756413 0.018025 -2.534811 40 1 0 -5.984391 -1.255916 0.992398 41 1 0 -5.164701 -0.286478 -3.113105 42 1 0 -3.603697 2.118379 2.213955 43 1 0 3.097936 -1.312055 3.219586 44 1 0 -2.863444 4.390504 -1.197696 45 1 0 5.150330 -1.171954 2.196977 46 1 0 3.058044 0.092323 -1.333322 47 1 0 7.277070 -0.438567 1.211713 48 1 0 5.203441 0.821603 -2.340403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446707 0.000000 3 F 8.750551 4.676596 0.000000 4 O 4.602675 4.266601 6.291730 0.000000 5 N 5.071728 3.494945 6.085258 2.958624 0.000000 6 N 2.560235 5.325806 8.703995 3.095334 4.804560 7 N 5.961704 4.632879 6.401380 2.827425 1.353280 8 N 7.155700 4.695654 5.976068 4.775038 2.188404 9 N 9.349482 12.806862 15.743315 9.480725 11.042437 10 C 3.851532 2.893036 5.669235 1.405986 2.467427 11 C 2.835343 3.114944 6.370764 2.391700 3.829715 12 C 3.661872 2.936373 6.370515 2.406419 1.449229 13 C 5.012734 2.370349 4.133316 2.419268 2.855179 14 C 3.921928 4.130821 6.401512 2.819276 5.019022 15 C 1.745798 4.153519 7.836427 3.015944 4.309136 16 C 5.232026 1.352905 3.587928 3.733902 3.364030 17 C 6.248244 3.613997 3.610243 2.745408 3.619522 18 C 2.534929 6.244640 9.960143 4.363562 5.648337 19 C 6.539255 2.333515 2.343459 4.864051 4.391650 20 C 7.395921 4.108375 2.353634 4.133144 4.592312 21 C 5.938554 3.559336 5.814091 4.190494 1.340958 22 C 1.716104 6.003505 10.142787 5.112775 5.861620 23 C 7.494044 3.588090 1.340451 4.989246 4.891874 24 C 3.982462 7.618104 11.112571 5.147309 6.596157 25 C 7.097045 5.173918 6.301227 4.035601 2.088803 26 C 4.707764 8.720743 12.419817 6.529069 7.777752 27 C 4.968322 8.014561 11.034717 4.831117 6.596646 28 C 6.081624 9.987668 13.517781 7.443182 8.781467 29 C 6.286884 9.374872 12.251155 6.001826 7.750583 30 C 6.760762 10.282383 13.442375 7.217959 8.770345 31 C 8.192099 11.674802 14.702777 8.445766 10.007634 32 H 2.776648 2.370481 6.075148 3.303774 4.076694 33 H 3.337941 3.902271 7.420183 2.565762 2.075214 34 H 3.338720 2.313474 6.390842 3.351786 2.059529 35 H 4.386681 4.978516 6.951287 2.528425 5.199196 36 H 4.789366 3.945051 5.471994 3.109155 5.151974 37 H 3.829580 4.646942 7.094320 3.846515 5.928548 38 H 5.213289 4.582862 6.354685 0.972400 2.490743 39 H 6.454325 4.491387 4.493804 2.326747 3.856761 40 H 6.945969 2.570733 2.607769 5.835693 5.079366 41 H 8.348581 5.191265 2.597027 4.752314 5.400494 42 H 5.815984 3.132115 5.825106 4.845560 2.128366 43 H 2.453221 6.811759 11.101079 6.152360 6.676742 44 H 8.044335 6.176462 6.755962 4.637000 3.129602 45 H 4.442049 8.712707 12.664825 7.040964 8.071790 46 H 4.895417 7.379556 10.105399 3.875936 5.879245 47 H 6.783432 10.855027 14.514983 8.490534 9.718278 48 H 7.107693 9.837685 12.361170 6.141164 8.011411 6 7 8 9 10 6 N 0.000000 7 N 5.127501 0.000000 8 N 6.974576 2.255207 0.000000 9 N 7.611387 10.683631 12.751662 0.000000 10 C 3.200739 2.981470 4.423488 10.326538 0.000000 11 C 2.490471 4.472255 5.863565 10.043049 1.558557 12 C 3.542952 2.429482 3.603140 10.337758 1.548945 13 C 4.650405 3.361985 4.201684 11.773980 1.536020 14 C 3.033259 5.406528 6.925681 10.123534 2.553373 15 C 1.296797 4.929695 6.484665 8.868314 2.546306 16 C 5.508260 4.199754 4.379258 12.879331 2.574754 17 C 5.473646 3.651665 4.517663 12.162319 2.547829 18 C 1.379048 6.023120 7.795236 6.865111 4.408482 19 C 6.841121 5.095158 4.850927 14.178264 3.864487 20 C 6.813191 4.640991 4.975586 13.519006 3.842108 21 C 6.042132 2.199896 1.322902 12.284012 3.533333 22 C 2.313750 6.499838 7.978154 7.767717 4.790065 23 C 7.379490 5.254588 5.111310 14.444928 4.328791 24 C 2.457353 6.731558 8.659776 5.389628 5.511427 25 C 6.437503 1.321987 1.355175 11.788122 4.084861 26 C 3.735585 7.966078 9.809854 4.831766 6.814769 27 C 2.838817 6.452275 8.555129 4.833234 5.539398 28 C 4.872912 8.810307 10.734166 3.509116 7.906566 29 C 4.221542 7.463634 9.596477 3.510561 6.832783 30 C 5.068342 8.587428 10.637952 2.595271 7.915569 31 C 6.469702 9.717080 11.783301 1.159827 9.236655 32 H 3.327570 4.962344 5.977437 10.938611 2.141268 33 H 2.953618 2.718882 4.199693 9.349379 2.163696 34 H 3.978874 3.304609 3.917325 10.979110 2.197513 35 H 2.804711 5.331902 7.108629 9.339626 2.827952 36 H 4.066926 5.511173 6.830756 11.085380 2.770620 37 H 3.275117 6.411633 7.883353 10.192953 3.500308 38 H 3.765289 1.996141 4.086633 9.639094 1.934735 39 H 5.243135 3.552172 4.839655 11.457836 2.711172 40 H 7.577119 5.915341 5.373649 15.021284 4.726319 41 H 7.552832 5.227861 5.582018 13.926093 4.710897 42 H 6.366232 3.227668 2.152016 12.879469 3.923523 43 H 3.356131 7.347524 8.724741 7.732911 5.806323 44 H 7.160543 2.101074 2.149841 11.988092 4.924121 45 H 4.091036 8.424268 10.120914 5.633837 7.123532 46 H 2.468033 5.638048 7.807818 5.651741 4.735000 47 H 5.836210 9.791417 11.655558 3.490588 8.895300 48 H 4.853906 7.547453 9.735208 3.492850 7.144972 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526253 2.528755 0.000000 14 C 1.532115 3.909994 3.078113 0.000000 15 C 1.507329 2.897081 3.869496 2.494696 0.000000 16 C 3.169948 3.087169 1.393689 3.847576 4.491772 17 C 3.562861 3.641474 1.394819 3.623485 4.909770 18 C 3.672237 4.402773 5.887658 4.292495 2.217508 19 C 4.449369 4.387756 2.448824 4.869621 5.830855 20 C 4.740697 4.801025 2.438337 4.686301 6.165439 21 C 4.828553 2.528758 3.455029 6.032542 5.410087 22 C 3.915560 4.544756 6.179275 4.770778 2.436449 23 C 5.074581 5.075569 2.792875 5.197096 6.527616 24 C 4.939419 5.511970 7.017432 5.350471 3.585203 25 C 5.612331 3.474294 4.081727 6.530764 6.170852 26 C 6.159587 6.691760 8.323205 6.587703 4.722710 27 C 5.221372 5.696015 7.002975 5.436122 4.123586 28 C 7.352497 7.803610 9.419780 7.672021 5.972101 29 C 6.582598 6.965217 8.270761 6.703738 5.508378 30 C 7.535453 7.923739 9.398107 7.723677 6.301569 31 C 8.916110 9.246800 10.699508 9.037528 7.718825 32 H 1.093567 2.823437 2.632580 2.150535 2.110572 33 H 2.842564 1.091703 3.462093 4.180640 2.622267 34 H 2.744912 1.089057 2.864842 4.224336 3.064514 35 H 2.166401 4.186603 3.544982 1.090471 2.752860 36 H 2.171145 4.246146 2.707713 1.092585 3.447078 37 H 2.163945 4.705922 4.019984 1.092507 2.726523 38 H 3.223697 2.422518 2.716317 3.776985 3.753581 39 H 3.747115 3.882961 2.129605 3.621571 4.933984 40 H 5.163915 5.067187 3.424239 5.653266 6.474376 41 H 5.620678 5.709983 3.422457 5.386039 7.020782 42 H 4.985382 2.864712 3.750256 6.271216 5.563173 43 H 4.950675 5.415581 7.178693 5.814335 3.496194 44 H 6.468055 4.457379 4.879942 7.254389 7.021524 45 H 6.339450 6.911454 8.605119 6.862615 4.847035 46 H 4.575701 5.048157 6.140489 4.718309 3.721258 47 H 8.288941 8.730195 10.411781 8.629144 6.866646 48 H 7.048925 7.364320 8.505928 7.056893 6.141198 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627966 6.794391 0.000000 19 C 1.383786 2.782825 7.989661 0.000000 20 C 2.755757 1.390590 8.133054 2.424285 0.000000 21 C 3.503120 4.153018 6.830206 4.224676 4.786054 22 C 6.652387 7.277873 1.367467 8.007327 8.547402 23 C 2.365087 2.384347 8.633149 1.386047 1.385025 24 C 7.896795 7.766719 1.475716 9.250550 9.139626 25 C 4.675764 4.180471 7.306988 5.288275 4.842664 26 C 9.120811 9.131340 2.510309 10.486273 10.498648 27 C 8.067665 7.524255 2.483249 9.374593 8.902688 28 C 10.308926 10.119089 3.780646 11.667210 11.499401 29 C 9.385728 8.689197 3.762904 10.674520 10.056093 30 C 10.429287 9.923370 4.269876 11.754465 11.300950 31 C 11.776642 11.142495 5.705296 13.086850 12.509674 32 H 2.753436 3.844321 4.310442 3.981220 4.814150 33 H 4.137563 4.473237 3.609981 5.461307 5.725487 34 H 2.924511 4.163913 4.685051 4.205069 5.162255 35 H 4.573160 3.832826 4.106380 5.595525 4.991233 36 H 3.389152 2.998897 5.355538 4.175119 3.850426 37 H 4.567144 4.625700 4.322658 5.534453 5.580565 38 H 3.998041 2.878852 4.908502 5.047145 4.192689 39 H 3.350037 1.083006 6.583919 3.865787 2.146102 40 H 2.151686 3.865191 8.644957 1.082420 3.409506 41 H 3.838781 2.163384 8.899941 3.399324 1.083099 42 H 3.403190 4.637606 7.079731 4.051941 5.151353 43 H 7.569219 8.314965 2.211930 8.913811 9.571535 44 H 5.560400 4.719851 8.034837 6.055905 5.273245 45 H 9.259949 9.533220 2.740588 10.625851 10.873234 46 H 7.289228 6.552371 2.671270 8.554085 7.922534 47 H 11.249151 11.154618 4.655520 12.615052 12.532635 48 H 9.710394 8.759407 4.630188 10.945405 10.094098 21 22 23 24 25 21 C 0.000000 22 C 6.879729 0.000000 23 C 4.794243 8.841030 0.000000 24 C 7.831671 2.538568 9.780699 0.000000 25 C 2.090241 7.712185 5.337694 8.008288 0.000000 26 C 8.956335 3.033330 11.088177 1.400292 9.210061 27 C 7.899061 3.763337 9.717077 1.400087 7.713714 28 C 9.984861 4.413439 12.185814 2.421514 10.026696 29 C 9.045023 4.946592 10.946901 2.421522 8.666558 30 C 10.025987 5.209402 12.123469 2.794359 9.781363 31 C 11.256969 6.620916 13.394922 4.229802 10.860513 32 H 4.832041 4.222210 4.842538 5.693606 5.970140 33 H 3.240702 3.837330 6.111861 4.603658 3.883706 34 H 2.645462 4.506831 5.150957 5.941768 4.135717 35 H 6.340947 4.877890 5.741593 4.913151 6.511709 36 H 6.021089 5.792349 4.342332 6.410447 6.494737 37 H 6.910487 4.659005 5.957934 5.393345 7.551695 38 H 3.707473 5.653488 5.091709 5.580984 3.188965 39 H 4.605845 7.257929 3.369882 7.385669 4.197518 40 H 4.711220 8.512581 2.161110 9.970306 6.014886 41 H 5.593936 9.417496 2.143793 9.809651 5.321470 42 H 1.080347 6.925079 4.875329 8.200746 3.149627 43 H 7.618108 1.079845 9.810925 2.943214 8.516124 44 H 3.134324 8.550982 5.900627 8.600363 1.080344 45 H 9.173204 2.746521 11.342641 2.161853 9.651709 46 H 7.210043 4.023728 8.801600 2.145956 6.906178 47 H 10.885128 5.077514 13.182002 3.404453 10.989019 48 H 9.312359 5.884860 11.087662 3.404658 8.695652 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805045 6.145932 8.074118 7.524361 8.389760 33 H 5.744740 4.810671 6.817052 6.047970 6.947992 34 H 7.008029 6.345483 8.214011 7.654679 8.499803 35 H 6.208008 4.753274 7.158074 5.933576 7.041452 36 H 7.668584 6.415696 8.736030 7.653730 8.731090 37 H 6.494400 5.650618 7.607818 6.897247 7.785101 38 H 6.940082 5.166833 7.779485 6.241384 7.477340 39 H 8.778620 6.965424 9.658678 8.037767 9.330820 40 H 11.148107 10.201852 12.377758 11.528999 12.553612 41 H 11.191355 9.445576 12.119483 10.520474 11.815845 42 H 9.257211 8.434478 10.368252 9.638366 10.542313 43 H 2.931365 4.299550 4.260164 5.300613 5.284873 44 H 9.805610 8.155449 10.514837 8.988963 10.142683 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261739 3.316127 0.000000 34 H 9.863757 2.595878 1.778730 0.000000 35 H 8.290723 3.058536 4.274441 4.726637 0.000000 36 H 10.018359 2.494292 4.741464 4.533670 1.776111 37 H 9.103988 2.475914 4.896142 4.856740 1.774527 38 H 8.643467 4.034869 2.566635 3.477956 3.475484 39 H 10.481057 4.297679 4.508466 4.620047 3.511433 40 H 13.912669 4.513634 6.141314 4.679870 6.473342 41 H 12.961095 5.788879 6.573287 6.162820 5.544998 42 H 11.821734 4.754457 3.634869 2.541872 6.739231 43 H 6.625172 5.158062 4.668451 5.281211 5.936028 44 H 11.126428 6.907393 4.773586 5.187333 7.119395 45 H 4.584070 6.830939 6.002449 7.062417 6.641840 46 H 4.598855 5.583471 4.264741 5.810329 3.948709 47 H 2.674809 8.949361 7.732870 9.072823 8.159126 48 H 2.675666 8.055525 6.498013 8.157903 6.177770 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975367 4.812362 0.000000 39 H 3.135345 4.678210 2.401717 0.000000 40 H 4.986894 6.192094 6.023742 4.948128 0.000000 41 H 4.510850 6.278300 4.741086 2.495395 4.297308 42 H 6.247463 7.042224 4.523972 5.261194 4.306480 43 H 6.831424 5.626109 6.641822 8.315985 9.351587 44 H 7.182066 8.308152 3.713295 4.573610 6.813140 45 H 7.950681 6.658842 7.493780 9.290988 11.200003 46 H 5.620726 5.092384 4.207760 5.937761 9.433575 47 H 9.705374 8.495282 8.826149 10.719875 13.288435 48 H 7.922214 7.343381 6.295798 8.002675 11.857117 41 42 43 44 45 41 H 0.000000 42 H 6.049599 0.000000 43 H 10.460687 7.595462 0.000000 44 H 5.553264 4.165320 9.357864 0.000000 45 H 11.635331 9.351982 2.297321 10.328859 0.000000 46 H 8.421678 7.814529 4.764750 7.318250 4.294074 47 H 13.172884 11.222011 4.718019 11.487176 2.455936 48 H 10.455778 9.999474 6.316575 8.894801 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833374 0.0627954 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6019005841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5597616426 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3419 3123. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3611 233. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000367 -0.000002888 -0.000001870 2 9 0.000000263 -0.000001863 -0.000000478 3 9 -0.000000217 0.000001508 0.000000159 4 8 -0.000000204 0.000001344 0.000000339 5 7 0.000000083 -0.000000827 0.000002721 6 7 0.000000093 -0.000000285 -0.000001299 7 7 -0.000000096 0.000000251 0.000002949 8 7 0.000000416 -0.000000437 0.000004670 9 7 -0.000000201 0.000001657 -0.000000162 10 6 0.000000101 0.000000171 0.000000155 11 6 0.000000041 -0.000000395 -0.000001440 12 6 0.000000173 -0.000001209 0.000001197 13 6 -0.000000031 0.000000511 0.000000081 14 6 -0.000000176 0.000000925 -0.000002556 15 6 0.000000114 -0.000000828 -0.000001480 16 6 0.000000039 -0.000000650 0.000000013 17 6 -0.000000375 0.000001954 0.000000257 18 6 0.000000098 -0.000001221 -0.000001422 19 6 -0.000000007 -0.000000182 -0.000000174 20 6 -0.000000316 0.000002249 0.000000399 21 6 0.000000190 -0.000001250 0.000003384 22 6 0.000000395 -0.000002629 -0.000001641 23 6 -0.000000123 0.000001271 0.000000146 24 6 0.000000096 -0.000000612 -0.000001122 25 6 -0.000000268 0.000000412 0.000004579 26 6 0.000000187 -0.000001321 -0.000001452 27 6 -0.000000125 0.000000718 -0.000000556 28 6 0.000000096 -0.000000826 -0.000001083 29 6 -0.000000214 0.000001328 -0.000000356 30 6 -0.000000135 0.000000594 -0.000000680 31 6 -0.000000167 0.000001234 -0.000000414 32 1 0.000000091 -0.000001123 -0.000001831 33 1 0.000000198 -0.000001192 0.000001291 34 1 0.000000311 -0.000002074 0.000000868 35 1 -0.000000264 0.000001789 -0.000002230 36 1 -0.000000241 0.000001429 -0.000002548 37 1 -0.000000136 0.000000593 -0.000003620 38 1 -0.000000204 0.000001438 0.000001550 39 1 -0.000000345 0.000002750 0.000000572 40 1 0.000000162 -0.000001054 -0.000000319 41 1 -0.000000482 0.000003369 0.000000605 42 1 0.000000440 -0.000002323 0.000002965 43 1 0.000000489 -0.000003552 -0.000001813 44 1 -0.000000111 0.000001247 0.000005267 45 1 0.000000327 -0.000002374 -0.000001967 46 1 -0.000000187 0.000001342 -0.000000291 47 1 0.000000188 -0.000001350 -0.000001499 48 1 -0.000000332 0.000002381 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005267 RMS 0.000001447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000789 RMS 0.000000147 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 268 DE= -4.09D-11 DEPred=-6.05D-11 R= 6.76D-01 Trust test= 6.76D-01 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00300 0.00356 0.00526 0.00633 0.00704 Eigenvalues --- 0.01061 0.01239 0.01447 0.01573 0.01803 Eigenvalues --- 0.01859 0.02008 0.02097 0.02101 0.02136 Eigenvalues --- 0.02159 0.02161 0.02195 0.02206 0.02212 Eigenvalues --- 0.02219 0.02229 0.02251 0.02257 0.02281 Eigenvalues --- 0.02283 0.02293 0.02380 0.02492 0.02517 Eigenvalues --- 0.02821 0.03193 0.03916 0.04272 0.05082 Eigenvalues --- 0.05417 0.05531 0.05615 0.05654 0.05733 Eigenvalues --- 0.05997 0.06228 0.06491 0.06936 0.08520 Eigenvalues --- 0.08671 0.09183 0.09584 0.11423 0.12789 Eigenvalues --- 0.14498 0.15390 0.15457 0.15880 0.15995 Eigenvalues --- 0.16000 0.16002 0.16005 0.16009 0.16032 Eigenvalues --- 0.16053 0.16112 0.16175 0.16377 0.17346 Eigenvalues --- 0.18847 0.20178 0.21995 0.22091 0.22773 Eigenvalues --- 0.23071 0.23288 0.24083 0.24101 0.24450 Eigenvalues --- 0.24774 0.24873 0.25000 0.25109 0.25686 Eigenvalues --- 0.25977 0.26276 0.27838 0.27898 0.28948 Eigenvalues --- 0.29268 0.30338 0.30705 0.31889 0.32556 Eigenvalues --- 0.32909 0.33783 0.34066 0.34518 0.34573 Eigenvalues --- 0.34642 0.34707 0.34892 0.35080 0.35452 Eigenvalues --- 0.35487 0.35506 0.35602 0.35646 0.35727 Eigenvalues --- 0.35893 0.36005 0.36055 0.36180 0.36376 Eigenvalues --- 0.37330 0.40154 0.42192 0.42542 0.42902 Eigenvalues --- 0.43598 0.43881 0.44585 0.45942 0.46415 Eigenvalues --- 0.46719 0.47266 0.47560 0.47885 0.47914 Eigenvalues --- 0.48210 0.49114 0.50143 0.50481 0.51464 Eigenvalues --- 0.52578 0.53606 0.55182 0.56445 0.61239 Eigenvalues --- 0.64434 0.66791 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-3.21006448D-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: 0.58656 0.41344 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 -0.00000 0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 -0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 -0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 -0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 -0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 -0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 -0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 -0.00000 0.00000 -0.00000 2.56091 R15 2.19176 0.00000 0.00000 0.00000 0.00000 2.19176 R16 2.94525 -0.00000 -0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 -0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 0.00000 0.00000 -0.00000 0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 0.00000 0.00000 -0.00000 0.00000 2.63369 R25 2.63583 0.00000 0.00000 -0.00000 0.00000 2.63583 R26 2.06069 0.00000 -0.00000 0.00000 0.00000 2.06069 R27 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 -0.00000 -0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 -0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 -0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R32 2.58414 -0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 0.00000 0.00000 -0.00000 0.00000 2.61925 R35 2.04548 -0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 -0.00000 -0.00000 0.00000 0.00000 2.61732 R37 2.04676 -0.00000 -0.00000 0.00000 -0.00000 2.04676 R38 2.04156 -0.00000 -0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 -0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 -0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 -0.00000 -0.00000 0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 -0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 -0.00000 -0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 -0.00000 -0.00000 -0.00000 -0.00000 2.04757 R47 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 -0.00000 -0.00000 -0.00000 -0.00000 2.04846 R49 2.64407 0.00000 -0.00000 -0.00000 -0.00000 2.64407 R50 2.04862 0.00000 -0.00000 -0.00000 -0.00000 2.04862 R51 2.71260 0.00000 -0.00000 -0.00000 -0.00000 2.71260 A1 1.56136 0.00000 -0.00000 0.00000 0.00000 1.56136 A2 1.87569 -0.00000 -0.00000 0.00000 -0.00000 1.87569 A3 2.09721 -0.00000 0.00000 -0.00000 0.00000 2.09721 A4 1.91070 -0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 -0.00000 0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 -0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 0.00000 0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 -0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 -0.00000 0.00000 -0.00000 -0.00000 1.92490 A13 1.91008 -0.00000 -0.00000 -0.00000 -0.00000 1.91008 A14 1.92177 0.00000 0.00000 0.00000 0.00000 1.92177 A15 1.94445 0.00000 -0.00000 -0.00000 -0.00000 1.94445 A16 1.95992 -0.00000 0.00000 0.00000 0.00000 1.95993 A17 1.85630 -0.00000 -0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 -0.00000 -0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 -0.00000 -0.00000 -0.00000 1.87471 A21 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 -0.00000 -0.00000 -0.00000 -0.00000 1.87827 A24 1.89912 -0.00000 0.00000 -0.00000 -0.00000 1.89912 A25 1.94837 0.00000 -0.00000 0.00000 0.00000 1.94837 A26 1.90769 0.00000 -0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 0.00000 0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 -0.00000 -0.00000 0.00000 0.00000 2.10632 A29 2.03128 0.00000 0.00000 0.00000 0.00000 2.03128 A30 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A31 1.92868 -0.00000 -0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 -0.00000 -0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 0.00000 -0.00000 0.00000 -0.00000 1.90060 A34 1.89820 0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A36 1.98573 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.060505D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758883 -1.708885 2.595361 2 9 0 -3.549894 -0.981861 1.771366 3 9 0 -6.992980 -0.952906 -1.393263 4 8 0 -0.814900 0.231196 -1.270375 5 7 0 -2.111725 2.017696 0.699428 6 7 0 1.553705 -1.055943 0.250851 7 7 0 -1.844005 2.724641 -0.423034 8 7 0 -3.651455 3.571112 0.626999 9 7 0 8.626133 1.001723 -1.667477 10 6 0 -1.512633 -0.224614 -0.138031 11 6 0 -0.879757 -1.584674 0.284821 12 6 0 -1.359975 0.815572 0.999483 13 6 0 -2.998401 -0.432618 -0.467550 14 6 0 -0.817423 -2.562690 -0.892878 15 6 0 0.487347 -1.413737 0.896254 16 6 0 -3.943221 -0.796312 0.490266 17 6 0 -3.470659 -0.255253 -1.767947 18 6 0 2.655983 -0.987365 1.076716 19 6 0 -5.286857 -0.977083 0.213087 20 6 0 -4.810294 -0.426563 -2.099265 21 6 0 -3.195475 2.528534 1.301673 22 6 0 2.413456 -1.305276 2.384415 23 6 0 -5.696584 -0.784510 -1.096939 24 6 0 3.950456 -0.574592 0.500786 25 6 0 -2.794223 3.643732 -0.420082 26 6 0 5.148902 -0.723965 1.209470 27 6 0 3.985168 -0.018184 -0.783522 28 6 0 6.353259 -0.318260 0.657514 29 6 0 5.184387 0.388997 -1.346558 30 6 0 6.374173 0.241657 -0.625168 31 6 0 7.619623 0.661816 -1.202074 32 1 0 -1.533294 -2.001974 1.055948 33 1 0 -0.304790 1.077921 1.097321 34 1 0 -1.724103 0.427696 1.949751 35 1 0 -0.155894 -2.177027 -1.669261 36 1 0 -1.812401 -2.713204 -1.318446 37 1 0 -0.436373 -3.529173 -0.554819 38 1 0 -1.006742 1.179330 -1.369379 39 1 0 -2.756424 0.018041 -2.534811 40 1 0 -5.984385 -1.255953 0.992393 41 1 0 -5.164710 -0.286479 -3.113104 42 1 0 -3.603677 2.118402 2.213984 43 1 0 3.097931 -1.312042 3.219587 44 1 0 -2.863466 4.390511 -1.197686 45 1 0 5.150326 -1.171936 2.196988 46 1 0 3.058055 0.092309 -1.333332 47 1 0 7.277071 -0.438564 1.211725 48 1 0 5.203458 0.821572 -2.340412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446695 0.000000 3 F 8.750543 4.676596 0.000000 4 O 4.602676 4.266602 6.291730 0.000000 5 N 5.071722 3.494957 6.085268 2.958625 0.000000 6 N 2.560235 5.325803 8.703996 3.095342 4.804566 7 N 5.961702 4.632883 6.401378 2.827421 1.353280 8 N 7.155690 4.695684 5.976118 4.775051 2.188404 9 N 9.349482 12.806869 15.743331 9.480744 11.042466 10 C 3.851529 2.893036 5.669235 1.405986 2.467429 11 C 2.835342 3.114937 6.370761 2.391699 3.829715 12 C 3.661867 2.936378 6.370517 2.406420 1.449229 13 C 5.012730 2.370349 4.133316 2.419268 2.855183 14 C 3.921930 4.130813 6.401507 2.819275 5.019024 15 C 1.745798 4.153511 7.836424 3.015947 4.309136 16 C 5.232017 1.352905 3.587928 3.733902 3.364040 17 C 6.248242 3.613997 3.610243 2.745408 3.619522 18 C 2.534929 6.244636 9.960143 4.363571 5.648343 19 C 6.539245 2.333515 2.343459 4.864052 4.391661 20 C 7.395917 4.108375 2.353634 4.133144 4.592315 21 C 5.938543 3.559368 5.814134 4.190505 1.340958 22 C 1.716103 6.003497 10.142783 5.112780 5.861621 23 C 7.494037 3.588090 1.340451 4.989246 4.891881 24 C 3.982462 7.618103 11.112575 5.147322 6.596170 25 C 7.097039 5.173934 6.301248 4.035606 2.088803 26 C 4.707763 8.720740 12.419820 6.529081 7.777761 27 C 4.968324 8.014567 11.034727 4.831135 6.596670 28 C 6.081623 9.987667 13.517787 7.443195 8.781481 29 C 6.286885 9.374880 12.251169 6.001845 7.750611 30 C 6.760763 10.282388 13.442386 7.217976 8.770368 31 C 8.192100 11.674808 14.702790 8.445784 10.007660 32 H 2.776647 2.370471 6.075142 3.303774 4.076695 33 H 3.337936 3.902274 7.420186 2.565763 2.075214 34 H 3.338714 2.313479 6.390842 3.351787 2.059529 35 H 4.386681 4.978511 6.951287 2.528426 5.199199 36 H 4.789368 3.945044 5.471987 3.109150 5.151974 37 H 3.829584 4.646929 7.094310 3.846515 5.928549 38 H 5.213289 4.582864 6.354687 0.972400 2.490745 39 H 6.454326 4.491387 4.493804 2.326747 3.856756 40 H 6.945957 2.570733 2.607769 5.835693 5.079380 41 H 8.348579 5.191265 2.597027 4.752314 5.400495 42 H 5.815970 3.132161 5.825164 4.845574 2.128366 43 H 2.453220 6.811751 11.101074 6.152365 6.676742 44 H 8.044331 6.176474 6.755979 4.637004 3.129602 45 H 4.442048 8.712698 12.664823 7.040973 8.071792 46 H 4.895419 7.379565 10.105413 3.875956 5.879274 47 H 6.783431 10.855024 14.514987 8.490547 9.718290 48 H 7.107695 9.837696 12.361188 6.141185 8.011445 6 7 8 9 10 6 N 0.000000 7 N 5.127511 0.000000 8 N 6.974583 2.255207 0.000000 9 N 7.611387 10.683674 12.751688 0.000000 10 C 3.200744 2.981466 4.423501 10.326552 0.000000 11 C 2.490471 4.472251 5.863576 10.043050 1.558557 12 C 3.542958 2.429482 3.603141 10.337780 1.548945 13 C 4.650409 3.361978 4.201710 11.773995 1.536020 14 C 3.033257 5.406523 6.925698 10.123527 2.553372 15 C 1.296797 4.929695 6.484667 8.868315 2.546307 16 C 5.508260 4.199754 4.379293 12.879342 2.574754 17 C 5.473653 3.651652 4.517690 12.162338 2.547829 18 C 1.379048 6.023132 7.795237 6.865112 4.408486 19 C 6.841120 5.095158 4.850973 14.178275 3.864487 20 C 6.813196 4.640981 4.975623 13.519024 3.842108 21 C 6.042137 2.199896 1.322903 12.284032 3.533346 22 C 2.313750 6.499845 7.978147 7.767717 4.790067 23 C 7.379492 5.254584 5.111355 14.444942 4.328791 24 C 2.457353 6.731579 8.659783 5.389628 5.511435 25 C 6.437513 1.321988 1.355175 11.788161 4.084865 26 C 3.735586 7.966097 9.809854 4.831765 6.814775 27 C 2.838817 6.452309 8.555152 4.833234 5.539411 28 C 4.872912 8.810333 10.734172 3.509115 7.906574 29 C 4.221542 7.463673 9.596504 3.510561 6.832798 30 C 5.068342 8.587463 10.637970 2.595271 7.915581 31 C 6.469702 9.717119 11.783324 1.159827 9.236668 32 H 3.327569 4.962340 5.977449 10.938610 2.141267 33 H 2.953623 2.718887 4.199687 9.349401 2.163695 34 H 3.978878 3.304609 3.917324 10.979127 2.197513 35 H 2.804708 5.331899 7.108646 9.339617 2.827954 36 H 4.066924 5.511163 6.830776 11.085373 2.770618 37 H 3.275115 6.411628 7.883368 10.192941 3.500308 38 H 3.765299 1.996137 4.086643 9.639123 1.934735 39 H 5.243144 3.552154 4.839674 11.457858 2.711172 40 H 7.577116 5.915345 5.373698 15.021293 4.726319 41 H 7.552838 5.227849 5.582053 13.926114 4.710897 42 H 6.366235 3.227668 2.152016 12.879479 3.923540 43 H 3.356132 7.347533 8.724731 7.732912 5.806324 44 H 7.160553 2.101074 2.149841 11.988139 4.924124 45 H 4.091037 8.424280 10.120905 5.633837 7.123535 46 H 2.468033 5.638085 7.807848 5.651741 4.735015 47 H 5.836211 9.791441 11.655560 3.490587 8.895308 48 H 4.853906 7.547499 9.735244 3.492850 7.144988 11 12 13 14 15 11 C 0.000000 12 C 2.550007 0.000000 13 C 2.526252 2.528755 0.000000 14 C 1.532115 3.909993 3.078113 0.000000 15 C 1.507330 2.897080 3.869495 2.494697 0.000000 16 C 3.169943 3.087172 1.393689 3.847570 4.491767 17 C 3.562863 3.641473 1.394819 3.623489 4.909772 18 C 3.672238 4.402779 5.887661 4.292493 2.217508 19 C 4.449364 4.387759 2.448824 4.869615 5.830850 20 C 4.740697 4.801025 2.438337 4.686302 6.165440 21 C 4.828563 2.528758 3.455055 6.032558 5.410088 22 C 3.915560 4.544757 6.179275 4.770778 2.436449 23 C 5.074578 5.075571 2.792874 5.197093 6.527614 24 C 4.939419 5.511981 7.017439 5.350468 3.585204 25 C 5.612335 3.474294 4.081736 6.530769 6.170854 26 C 6.159588 6.691767 8.323210 6.587702 4.722710 27 C 5.221373 5.696034 7.002987 5.436115 4.123587 28 C 7.352498 7.803621 9.419788 7.672018 5.972101 29 C 6.582599 6.965238 8.270775 6.703730 5.508379 30 C 7.535454 7.923757 9.398119 7.723671 6.301570 31 C 8.916111 9.246820 10.699521 9.037521 7.718825 32 H 1.093566 2.823437 2.632578 2.150534 2.110572 33 H 2.842562 1.091703 3.462093 4.180638 2.622265 34 H 2.744913 1.089058 2.864841 4.224336 3.064513 35 H 2.166401 4.186604 3.544985 1.090471 2.752860 36 H 2.171145 4.246145 2.707710 1.092585 3.447078 37 H 2.163945 4.705922 4.019982 1.092507 2.726525 38 H 3.223697 2.422519 2.716317 3.776984 3.753584 39 H 3.747119 3.882958 2.129605 3.621579 4.933989 40 H 5.163908 5.067192 3.424239 5.653256 6.474369 41 H 5.620679 5.709982 3.422457 5.386042 7.020784 42 H 4.985398 2.864713 3.750291 6.271238 5.563174 43 H 4.950675 5.415582 7.178693 5.814335 3.496194 44 H 6.468058 4.457379 4.879947 7.254392 7.021526 45 H 6.339450 6.911456 8.605121 6.862616 4.847035 46 H 4.575703 5.048180 6.140504 4.718300 3.721259 47 H 8.288942 8.730204 10.411788 8.629142 6.866647 48 H 7.048927 7.364346 8.505945 7.056883 6.141199 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627965 6.794397 0.000000 19 C 1.383786 2.782825 7.989660 0.000000 20 C 2.755757 1.390590 8.133058 2.424285 0.000000 21 C 3.503157 4.153043 6.830206 4.224719 4.786086 22 C 6.652383 7.277875 1.367467 8.007321 8.547403 23 C 2.365087 2.384347 8.633151 1.386047 1.385025 24 C 7.896797 7.766729 1.475716 9.250552 9.139635 25 C 4.675780 4.180477 7.306996 5.288294 4.842675 26 C 9.120811 9.131349 2.510309 10.486273 10.498655 27 C 8.067674 7.524270 2.483250 9.374602 8.902702 28 C 10.308929 10.119100 3.780646 11.667213 11.499412 29 C 9.385739 8.689214 3.762905 10.674531 10.056110 30 C 10.429295 9.923386 4.269876 11.754473 11.300964 31 C 11.776651 11.142512 5.705296 13.086860 12.509691 32 H 2.753429 3.844321 4.310441 3.981212 4.814148 33 H 4.137565 4.473236 3.609987 5.461310 5.725487 34 H 2.924513 4.163911 4.685055 4.205070 5.162253 35 H 4.573158 3.832834 4.106377 5.595523 4.991239 36 H 3.389146 2.998899 5.355537 4.175112 3.850425 37 H 4.567134 4.625702 4.322656 5.534441 5.580563 38 H 3.998043 2.878849 4.908513 5.047147 4.192688 39 H 3.350037 1.083006 6.583928 3.865787 2.146103 40 H 2.151686 3.865191 8.644953 1.082420 3.409506 41 H 3.838781 2.163384 8.899947 3.399324 1.083099 42 H 3.403241 4.637641 7.079725 4.052001 5.151397 43 H 7.569214 8.314967 2.211930 8.913804 9.571535 44 H 5.560412 4.719852 8.034847 6.055921 5.273252 45 H 9.259945 9.533226 2.740588 10.625846 10.873239 46 H 7.289240 6.552388 2.671271 8.554097 7.922550 47 H 11.249153 11.154629 4.655520 12.615053 12.532645 48 H 9.710408 8.759427 4.630188 10.945420 10.094118 21 22 23 24 25 21 C 0.000000 22 C 6.879720 0.000000 23 C 4.794283 8.841027 0.000000 24 C 7.831676 2.538568 9.780704 0.000000 25 C 2.090241 7.712186 5.337711 8.008305 0.000000 26 C 8.956332 3.033329 11.088181 1.400292 9.210073 27 C 7.899079 3.763338 9.717088 1.400087 7.713744 28 C 9.984864 4.413439 12.185820 2.421515 10.026715 29 C 9.045045 4.946593 10.946915 2.421522 8.666595 30 C 10.026001 5.209403 12.123480 2.794359 9.781394 31 C 11.256986 6.620916 13.394935 4.229802 10.860549 32 H 4.832053 4.222209 4.842533 5.693605 5.970143 33 H 3.240694 3.837330 6.111863 4.603669 3.883706 34 H 2.645461 4.506831 5.150957 5.941776 4.135717 35 H 6.340963 4.877889 5.741594 4.913147 6.511717 36 H 6.021108 5.792349 4.342327 6.410444 6.494742 37 H 6.910501 4.659006 5.957926 5.393340 7.551700 38 H 3.707482 5.653494 5.091710 5.581001 3.188970 39 H 4.605861 7.257935 3.369882 7.385682 4.197517 40 H 4.711265 8.512573 2.161110 9.970306 6.014909 41 H 5.593965 9.417498 2.143793 9.809662 5.321479 42 H 1.080347 6.925064 4.875384 8.200743 3.149627 43 H 7.618096 1.079845 9.810921 2.943214 8.516124 44 H 3.134324 8.550986 5.900640 8.600383 1.080344 45 H 9.173192 2.746519 11.342641 2.161853 9.651713 46 H 7.210068 4.023729 8.801613 2.145956 6.906214 47 H 10.885126 5.077513 13.182007 3.404453 10.989035 48 H 9.312389 5.884861 11.087680 3.404658 8.695698 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454727 1.435444 32 H 6.805044 6.145933 8.074117 7.524361 8.389760 33 H 5.744748 4.810692 6.817065 6.047993 6.948011 34 H 7.008034 6.345499 8.214019 7.654697 8.499818 35 H 6.208006 4.753265 7.158070 5.933567 7.041445 36 H 7.668583 6.415690 8.736027 7.653723 8.731084 37 H 6.494398 5.650608 7.607813 6.897234 7.785092 38 H 6.940097 5.166859 7.779504 6.241412 7.477365 39 H 8.778633 6.965442 9.658693 8.037787 9.330838 40 H 11.148104 10.201859 12.377758 11.529008 12.553617 41 H 11.191364 9.445591 12.119496 10.520492 11.815862 42 H 9.257200 8.434489 10.368245 9.638380 10.542318 43 H 2.931363 4.299552 4.260163 5.300615 5.284874 44 H 9.805626 8.155483 10.514862 8.989005 10.142719 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407198 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261760 3.316126 0.000000 34 H 9.863774 2.595879 1.778730 0.000000 35 H 8.290715 3.058536 4.274440 4.726638 0.000000 36 H 10.018352 2.494293 4.741461 4.533669 1.776111 37 H 9.103977 2.475912 4.896141 4.856740 1.774528 38 H 8.643494 4.034869 2.566638 3.477957 3.475486 39 H 10.481077 4.297681 4.508463 4.620043 3.511446 40 H 13.912676 4.513624 6.141318 4.679873 6.473337 41 H 12.961114 5.788878 6.573286 6.162818 5.545006 42 H 11.821741 4.754475 3.634858 2.541871 6.739252 43 H 6.625172 5.158060 4.668453 5.281211 5.936027 44 H 11.126470 6.907394 4.773587 5.187332 7.119402 45 H 4.584070 6.830937 6.002450 7.062416 6.641841 46 H 4.598855 5.583473 4.264767 5.810349 3.948696 47 H 2.674809 8.949360 7.732880 9.072829 8.159124 48 H 2.675666 8.055526 6.498040 8.157925 6.177758 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975362 4.812362 0.000000 39 H 3.135350 4.678218 2.401710 0.000000 40 H 4.986884 6.192078 6.023745 4.948128 0.000000 41 H 4.510850 6.278301 4.741083 2.495395 4.297308 42 H 6.247492 7.042243 4.523983 5.261218 4.306544 43 H 6.831424 5.626110 6.641829 8.315990 9.351578 44 H 7.182067 8.308156 3.713299 4.573605 6.813160 45 H 7.950682 6.658845 7.493791 9.290999 11.199995 46 H 5.620717 5.092371 4.207789 5.937780 9.433585 47 H 9.705372 8.495278 8.826168 10.719890 13.288433 48 H 7.922205 7.343366 6.295831 8.002698 11.857130 41 42 43 44 45 41 H 0.000000 42 H 6.049640 0.000000 43 H 10.460688 7.595442 0.000000 44 H 5.553268 4.165320 9.357867 0.000000 45 H 11.635337 9.351961 2.297316 10.328867 0.000000 46 H 8.421694 7.814550 4.764753 7.318289 4.294074 47 H 13.172896 11.222000 4.718017 11.487198 2.455936 48 H 10.455799 9.999496 6.316577 8.894853 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833371 0.0627952 0.0597288 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6004112128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5582723638 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= -0.000000 -0.000002 -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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3029 1921. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3611 233. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000394 -0.000002852 -0.000001882 2 9 0.000000264 -0.000001890 -0.000000429 3 9 -0.000000247 0.000001600 0.000000171 4 8 -0.000000145 0.000001393 0.000000516 5 7 0.000000082 -0.000000816 0.000002635 6 7 0.000000012 -0.000000256 -0.000001260 7 7 0.000000072 0.000000628 0.000003618 8 7 -0.000000068 -0.000000842 0.000004347 9 7 -0.000000250 0.000001762 -0.000000190 10 6 -0.000000158 0.000000173 0.000000133 11 6 0.000000030 -0.000000286 -0.000001411 12 6 0.000000199 -0.000001019 0.000001135 13 6 -0.000000096 0.000000509 0.000000048 14 6 -0.000000145 0.000000955 -0.000002542 15 6 0.000000147 -0.000001090 -0.000001561 16 6 0.000000113 -0.000000448 -0.000000145 17 6 -0.000000223 0.000001816 0.000000387 18 6 0.000000172 -0.000001253 -0.000001399 19 6 0.000000036 -0.000000155 -0.000000097 20 6 -0.000000315 0.000002272 0.000000383 21 6 0.000000340 -0.000001567 0.000003330 22 6 0.000000363 -0.000002642 -0.000001671 23 6 -0.000000185 0.000001206 0.000000141 24 6 0.000000077 -0.000000626 -0.000001170 25 6 0.000000087 0.000000537 0.000004347 26 6 0.000000211 -0.000001426 -0.000001516 27 6 -0.000000102 0.000000786 -0.000000535 28 6 0.000000097 -0.000000786 -0.000001317 29 6 -0.000000130 0.000001398 -0.000000219 30 6 -0.000000046 0.000000630 -0.000000666 31 6 -0.000000281 0.000001088 -0.000000291 32 1 0.000000132 -0.000001158 -0.000001799 33 1 0.000000224 -0.000001238 0.000001322 34 1 0.000000321 -0.000002106 0.000000788 35 1 -0.000000284 0.000001774 -0.000002225 36 1 -0.000000221 0.000001414 -0.000002529 37 1 -0.000000106 0.000000580 -0.000003643 38 1 -0.000000203 0.000001455 0.000001531 39 1 -0.000000396 0.000002691 0.000000555 40 1 0.000000127 -0.000000989 -0.000000318 41 1 -0.000000497 0.000003381 0.000000596 42 1 0.000000319 -0.000002411 0.000002916 43 1 0.000000489 -0.000003501 -0.000001798 44 1 -0.000000140 0.000001328 0.000005272 45 1 0.000000335 -0.000002484 -0.000001972 46 1 -0.000000222 0.000001396 -0.000000268 47 1 0.000000180 -0.000001420 -0.000001523 48 1 -0.000000363 0.000002488 0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005272 RMS 0.000001453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000631 RMS 0.000000116 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= 0.00D+00 DEPred=-4.06D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00300 0.00356 0.00526 0.00633 0.00704 Eigenvalues --- 0.01061 0.01239 0.01447 0.01573 0.01803 Eigenvalues --- 0.01859 0.02008 0.02097 0.02101 0.02136 Eigenvalues --- 0.02159 0.02161 0.02195 0.02206 0.02212 Eigenvalues --- 0.02219 0.02229 0.02251 0.02257 0.02281 Eigenvalues --- 0.02283 0.02293 0.02380 0.02492 0.02517 Eigenvalues --- 0.02821 0.03193 0.03916 0.04272 0.05082 Eigenvalues --- 0.05417 0.05531 0.05615 0.05654 0.05733 Eigenvalues --- 0.05997 0.06228 0.06491 0.06936 0.08520 Eigenvalues --- 0.08671 0.09183 0.09584 0.11423 0.12789 Eigenvalues --- 0.14498 0.15390 0.15457 0.15880 0.15995 Eigenvalues --- 0.16000 0.16002 0.16005 0.16009 0.16032 Eigenvalues --- 0.16053 0.16112 0.16175 0.16377 0.17346 Eigenvalues --- 0.18847 0.20178 0.21995 0.22091 0.22773 Eigenvalues --- 0.23071 0.23288 0.24083 0.24101 0.24450 Eigenvalues --- 0.24774 0.24873 0.25000 0.25109 0.25686 Eigenvalues --- 0.25977 0.26276 0.27838 0.27898 0.28948 Eigenvalues --- 0.29268 0.30338 0.30705 0.31889 0.32556 Eigenvalues --- 0.32909 0.33783 0.34066 0.34518 0.34573 Eigenvalues --- 0.34642 0.34707 0.34892 0.35080 0.35452 Eigenvalues --- 0.35487 0.35506 0.35602 0.35646 0.35727 Eigenvalues --- 0.35893 0.36005 0.36055 0.36180 0.36376 Eigenvalues --- 0.37330 0.40154 0.42192 0.42542 0.42902 Eigenvalues --- 0.43598 0.43881 0.44585 0.45942 0.46415 Eigenvalues --- 0.46719 0.47266 0.47560 0.47885 0.47914 Eigenvalues --- 0.48210 0.49114 0.50143 0.50481 0.51464 Eigenvalues --- 0.52578 0.53606 0.55182 0.56445 0.61239 Eigenvalues --- 0.64434 0.66791 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-2.52381105D-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: 0.59904 0.40096 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 0.00000 0.00000 0.00000 0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 0.00000 2.55662 R4 2.53308 0.00000 -0.00000 -0.00000 -0.00000 2.53308 R5 2.65693 -0.00000 -0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 -0.00000 -0.00000 -0.00000 1.83757 R7 2.55733 -0.00000 0.00000 0.00000 0.00000 2.55733 R8 2.73865 -0.00000 -0.00000 -0.00000 -0.00000 2.73865 R9 2.53404 -0.00000 0.00000 0.00000 0.00000 2.53404 R10 2.45059 -0.00000 -0.00000 -0.00000 -0.00000 2.45059 R11 2.60602 -0.00000 -0.00000 -0.00000 -0.00000 2.60602 R12 2.49819 -0.00000 -0.00000 -0.00000 -0.00000 2.49819 R13 2.49992 0.00000 -0.00000 -0.00000 -0.00000 2.49992 R14 2.56091 0.00000 0.00000 -0.00000 0.00000 2.56091 R15 2.19176 0.00000 -0.00000 0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 -0.00000 -0.00000 2.94525 R17 2.92708 -0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 -0.00000 -0.00000 -0.00000 -0.00000 2.90266 R19 2.89528 -0.00000 0.00000 -0.00000 0.00000 2.89528 R20 2.84844 -0.00000 -0.00000 -0.00000 -0.00000 2.84844 R21 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 R22 2.06302 0.00000 -0.00000 0.00000 0.00000 2.06302 R23 2.05802 -0.00000 -0.00000 -0.00000 -0.00000 2.05802 R24 2.63369 -0.00000 -0.00000 0.00000 0.00000 2.63369 R25 2.63583 -0.00000 -0.00000 0.00000 0.00000 2.63583 R26 2.06069 -0.00000 -0.00000 0.00000 0.00000 2.06069 R27 2.06469 -0.00000 -0.00000 -0.00000 -0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 0.00000 2.06454 R29 2.61498 -0.00000 -0.00000 -0.00000 -0.00000 2.61498 R30 2.62783 0.00000 0.00000 -0.00000 -0.00000 2.62783 R31 2.04658 -0.00000 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-3.13860 D115 3.14063 -0.00000 -0.00000 -0.00000 -0.00000 3.14063 D116 0.00088 -0.00000 0.00000 -0.00000 0.00000 0.00088 D117 -0.00146 -0.00000 -0.00000 -0.00000 -0.00000 -0.00146 D118 -3.14010 -0.00000 -0.00000 -0.00000 -0.00000 -3.14010 D119 3.13338 -0.00000 -0.00000 0.00000 0.00000 3.13338 D120 -0.00525 -0.00000 -0.00000 -0.00000 -0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 0.00000 0.00000 0.00344 D122 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D123 -3.13998 -0.00000 -0.00000 -0.00000 -0.00000 -3.13998 D124 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.051576D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758886 -1.708908 2.595361 2 9 0 -3.549900 -0.981833 1.771371 3 9 0 -6.992979 -0.952880 -1.393263 4 8 0 -0.814894 0.231187 -1.270373 5 7 0 -2.111714 2.017693 0.699429 6 7 0 1.553702 -1.055951 0.250852 7 7 0 -1.843988 2.724640 -0.423031 8 7 0 -3.651453 3.571098 0.626986 9 7 0 8.626117 1.001759 -1.667475 10 6 0 -1.512629 -0.224619 -0.138029 11 6 0 -0.879759 -1.584682 0.284824 12 6 0 -1.359965 0.815568 0.999484 13 6 0 -2.998398 -0.432616 -0.467548 14 6 0 -0.817430 -2.562699 -0.892873 15 6 0 0.487346 -1.413750 0.896256 16 6 0 -3.943223 -0.796293 0.490269 17 6 0 -3.470651 -0.255262 -1.767949 18 6 0 2.655982 -0.987376 1.076715 19 6 0 -5.286859 -0.977055 0.213090 20 6 0 -4.810287 -0.426565 -2.099267 21 6 0 -3.195473 2.528523 1.301663 22 6 0 2.413458 -1.305297 2.384413 23 6 0 -5.696582 -0.784493 -1.096938 24 6 0 3.950453 -0.574596 0.500786 25 6 0 -2.794211 3.643725 -0.420086 26 6 0 5.148900 -0.723965 1.209468 27 6 0 3.985159 -0.018183 -0.783521 28 6 0 6.353254 -0.318250 0.657512 29 6 0 5.184375 0.389008 -1.346556 30 6 0 6.374164 0.241673 -0.625167 31 6 0 7.619610 0.661843 -1.202073 32 1 0 -1.533298 -2.001978 1.055953 33 1 0 -0.304779 1.077915 1.097319 34 1 0 -1.724092 0.427693 1.949753 35 1 0 -0.155901 -2.177038 -1.669258 36 1 0 -1.812408 -2.713211 -1.318440 37 1 0 -0.436381 -3.529182 -0.554814 38 1 0 -1.006733 1.179321 -1.369379 39 1 0 -2.756413 0.018018 -2.534814 40 1 0 -5.984392 -1.255910 0.992398 41 1 0 -5.164700 -0.286489 -3.113109 42 1 0 -3.603682 2.118386 2.213970 43 1 0 3.097935 -1.312067 3.219584 44 1 0 -2.863451 4.390505 -1.197690 45 1 0 5.150327 -1.171938 2.196984 46 1 0 3.058046 0.092307 -1.333329 47 1 0 7.277067 -0.438549 1.211722 48 1 0 5.203443 0.821587 -2.340408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446710 0.000000 3 F 8.750549 4.676596 0.000000 4 O 4.602678 4.266601 6.291729 0.000000 5 N 5.071731 3.494939 6.085262 2.958625 0.000000 6 N 2.560235 5.325807 8.703994 3.095335 4.804558 7 N 5.961710 4.632870 6.401376 2.827425 1.353280 8 N 7.155701 4.695649 5.976084 4.775044 2.188404 9 N 9.349482 12.806861 15.743315 9.480725 11.042435 10 C 3.851534 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114948 6.370762 2.391700 3.829714 12 C 3.661875 2.936371 6.370517 2.406419 1.449229 13 C 5.012735 2.370349 4.133316 2.419267 2.855180 14 C 3.921926 4.130827 6.401509 2.819275 5.019022 15 C 1.745798 4.153520 7.836425 3.015945 4.309136 16 C 5.232026 1.352905 3.587928 3.733901 3.364028 17 C 6.248243 3.613997 3.610243 2.745408 3.619528 18 C 2.534929 6.244641 9.960142 4.363565 5.648337 19 C 6.539255 2.333515 2.343459 4.864051 4.391650 20 C 7.395919 4.108375 2.353634 4.133143 4.592318 21 C 5.938554 3.559332 5.814108 4.190499 1.340958 22 C 1.716104 6.003506 10.142786 5.112779 5.861623 23 C 7.494043 3.588090 1.340451 4.989245 4.891877 24 C 3.982462 7.618104 11.112570 5.147311 6.596157 25 C 7.097049 5.173910 6.301231 4.035604 2.088803 26 C 4.707764 8.720742 12.419817 6.529070 7.777747 27 C 4.968323 8.014562 11.034717 4.831120 6.596650 28 C 6.081624 9.987667 13.517780 7.443182 8.781462 29 C 6.286884 9.374873 12.251156 6.001828 7.750586 30 C 6.760763 10.282383 13.442375 7.217960 8.770343 31 C 8.192100 11.674801 14.702777 8.445767 10.007632 32 H 2.776648 2.370485 6.075145 3.303774 4.076693 33 H 3.337947 3.902270 7.420185 2.565761 2.075214 34 H 3.338720 2.313473 6.390846 3.351786 2.059529 35 H 4.386679 4.978521 6.951286 2.528424 5.199196 36 H 4.789364 3.945058 5.471991 3.109153 5.151973 37 H 3.829577 4.646947 7.094315 3.846515 5.928548 38 H 5.213294 4.582859 6.354683 0.972400 2.490745 39 H 6.454323 4.491387 4.493804 2.326746 3.856768 40 H 6.945969 2.570733 2.607769 5.835692 5.079364 41 H 8.348579 5.191265 2.597027 4.752313 5.400502 42 H 5.815981 3.132116 5.825131 4.845566 2.128366 43 H 2.453220 6.811760 11.101078 6.152364 6.676745 44 H 8.044340 6.176452 6.755962 4.637003 3.129602 45 H 4.442049 8.712705 12.664824 7.040965 8.071782 46 H 4.895418 7.379558 10.105400 3.875940 5.879254 47 H 6.783432 10.855025 14.514982 8.490534 9.718270 48 H 7.107694 9.837686 12.361171 6.141166 8.011417 6 7 8 9 10 6 N 0.000000 7 N 5.127502 0.000000 8 N 6.974575 2.255207 0.000000 9 N 7.611386 10.683635 12.751658 0.000000 10 C 3.200738 2.981468 4.423492 10.326537 0.000000 11 C 2.490471 4.472253 5.863568 10.043049 1.558557 12 C 3.542949 2.429482 3.603140 10.337755 1.548945 13 C 4.650404 3.361980 4.201692 11.773980 1.536020 14 C 3.033260 5.406526 6.925686 10.123534 2.553372 15 C 1.296797 4.929696 6.484664 8.868314 2.546306 16 C 5.508260 4.199747 4.379261 12.879330 2.574754 17 C 5.473645 3.651665 4.517680 12.162319 2.547828 18 C 1.379048 6.023125 7.795235 6.865111 4.408482 19 C 6.841121 5.095151 4.850934 14.178263 3.864488 20 C 6.813190 4.640991 4.975606 13.519006 3.842107 21 C 6.042129 2.199896 1.322903 12.284005 3.533337 22 C 2.313749 6.499845 7.978153 7.767718 4.790067 23 C 7.379489 5.254584 5.111325 14.444927 4.328791 24 C 2.457353 6.731562 8.659773 5.389628 5.511427 25 C 6.437504 1.321988 1.355175 11.788124 4.084862 26 C 3.735586 7.966078 9.809846 4.831766 6.814768 27 C 2.838816 6.452285 8.555134 4.833233 5.539400 28 C 4.872912 8.810308 10.734157 3.509116 7.906565 29 C 4.221541 7.463643 9.596480 3.510561 6.832784 30 C 5.068342 8.587433 10.637949 2.595271 7.915569 31 C 6.469702 9.717084 11.783297 1.159827 9.236654 32 H 3.327570 4.962342 5.977438 10.938611 2.141267 33 H 2.953615 2.718884 4.199691 9.349374 2.163695 34 H 3.978869 3.304609 3.917324 10.979104 2.197513 35 H 2.804711 5.331901 7.108635 9.339625 2.827952 36 H 4.066926 5.511169 6.830762 11.085380 2.770619 37 H 3.275119 6.411631 7.883357 10.192954 3.500308 38 H 3.765291 1.996141 4.086638 9.639097 1.934735 39 H 5.243132 3.552176 4.839675 11.457836 2.711171 40 H 7.577119 5.915333 5.373652 15.021284 4.726319 41 H 7.552830 5.227863 5.582043 13.926094 4.710897 42 H 6.366228 3.227668 2.152016 12.879459 3.923529 43 H 3.356131 7.347533 8.724741 7.732912 5.806325 44 H 7.160545 2.101074 2.149841 11.988097 4.924122 45 H 4.091038 8.424265 10.120901 5.633837 7.123531 46 H 2.468031 5.638063 7.807829 5.651741 4.735002 47 H 5.836211 9.791416 11.655546 3.490588 8.895299 48 H 4.853905 7.547465 9.735216 3.492850 7.144973 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526252 2.528756 0.000000 14 C 1.532115 3.909993 3.078113 0.000000 15 C 1.507329 2.897079 3.869495 2.494696 0.000000 16 C 3.169948 3.087169 1.393689 3.847578 4.491772 17 C 3.562858 3.641477 1.394819 3.623480 4.909768 18 C 3.672238 4.402772 5.887658 4.292494 2.217508 19 C 4.449370 4.387757 2.448824 4.869623 5.830854 20 C 4.740694 4.801028 2.438337 4.686296 6.165437 21 C 4.828555 2.528758 3.455038 6.032547 5.410085 22 C 3.915560 4.544758 6.179275 4.770776 2.436449 23 C 5.074579 5.075571 2.792875 5.197094 6.527615 24 C 4.939419 5.511968 7.017432 5.350471 3.585203 25 C 5.612332 3.474294 4.081728 6.530765 6.170853 26 C 6.159589 6.691755 8.323204 6.587706 4.722710 27 C 5.221371 5.696016 7.002976 5.436118 4.123585 28 C 7.352498 7.803604 9.419779 7.672024 5.972102 29 C 6.582597 6.965217 8.270762 6.703735 5.508378 30 C 7.535453 7.923736 9.398107 7.723677 6.301569 31 C 8.916110 9.246797 10.699507 9.037528 7.718825 32 H 1.093567 2.823437 2.632578 2.150535 2.110573 33 H 2.842564 1.091703 3.462094 4.180639 2.622266 34 H 2.744911 1.089057 2.864844 4.224335 3.064511 35 H 2.166401 4.186602 3.544983 1.090471 2.752860 36 H 2.171145 4.246146 2.707712 1.092585 3.447078 37 H 2.163945 4.705921 4.019983 1.092507 2.726523 38 H 3.223697 2.422519 2.716315 3.776984 3.753583 39 H 3.747110 3.882964 2.129605 3.621564 4.933981 40 H 5.163916 5.067188 3.424239 5.653268 6.474376 41 H 5.620674 5.709987 3.422457 5.386032 7.020780 42 H 4.985386 2.864712 3.750269 6.271223 5.563170 43 H 4.950675 5.415584 7.178694 5.814333 3.496194 44 H 6.468056 4.457379 4.879941 7.254390 7.021526 45 H 6.339452 6.911447 8.605118 6.862621 4.847037 46 H 4.575699 5.048162 6.140491 4.718301 3.721257 47 H 8.288943 8.730188 10.411780 8.629149 6.866647 48 H 7.048924 7.364323 8.505929 7.056887 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627966 6.794390 0.000000 19 C 1.383786 2.782825 7.989661 0.000000 20 C 2.755757 1.390590 8.133053 2.424285 0.000000 21 C 3.503126 4.153035 6.830203 4.224685 4.786073 22 C 6.652388 7.277873 1.367467 8.007327 8.547401 23 C 2.365087 2.384347 8.633149 1.386047 1.385025 24 C 7.896795 7.766718 1.475716 9.250550 9.139625 25 C 4.675760 4.180479 7.306991 5.288272 4.842672 26 C 9.120810 9.131339 2.510309 10.486272 10.498647 27 C 8.067666 7.524255 2.483249 9.374593 8.902688 28 C 10.308925 10.119088 3.780646 11.667210 11.499401 29 C 9.385729 8.689197 3.762904 10.674520 10.056094 30 C 10.429287 9.923370 4.269876 11.754464 11.300950 31 C 11.776641 11.142495 5.705296 13.086849 12.509674 32 H 2.753436 3.844317 4.310442 3.981219 4.814146 33 H 4.137564 4.473239 3.609980 5.461308 5.725489 34 H 2.924513 4.163917 4.685047 4.205071 5.162259 35 H 4.573163 3.832823 4.106379 5.595528 4.991230 36 H 3.389155 2.998891 5.355538 4.175121 3.850419 37 H 4.567146 4.625694 4.322658 5.534453 5.580558 38 H 3.998038 2.878850 4.908507 5.047142 4.192688 39 H 3.350037 1.083006 6.583918 3.865787 2.146103 40 H 2.151686 3.865191 8.644957 1.082420 3.409506 41 H 3.838781 2.163384 8.899940 3.399324 1.083099 42 H 3.403202 4.637626 7.079725 4.051958 5.151377 43 H 7.569220 8.314965 2.211930 8.913810 9.571535 44 H 5.560395 4.719856 8.034841 6.055899 5.273251 45 H 9.259948 9.533219 2.740589 10.625850 10.873234 46 H 7.289230 6.552372 2.671270 8.554086 7.922535 47 H 11.249150 11.154617 4.655520 12.615050 12.532635 48 H 9.710395 8.759408 4.630188 10.945406 10.094099 21 22 23 24 25 21 C 0.000000 22 C 6.879726 0.000000 23 C 4.794258 8.841030 0.000000 24 C 7.831667 2.538568 9.780698 0.000000 25 C 2.090242 7.712189 5.337696 8.008291 0.000000 26 C 8.956324 3.033329 11.088177 1.400292 9.210059 27 C 7.899062 3.763338 9.717077 1.400087 7.713723 28 C 9.984851 4.413439 12.185813 2.421514 10.026694 29 C 9.045024 4.946593 10.946902 2.421522 8.666567 30 C 10.025982 5.209403 12.123469 2.794359 9.781366 31 C 11.256963 6.620917 13.394921 4.229802 10.860516 32 H 4.832043 4.222210 4.842535 5.693606 5.970139 33 H 3.240699 3.837333 6.111863 4.603655 3.883706 34 H 2.645461 4.506829 5.150961 5.941763 4.135717 35 H 6.340952 4.877888 5.741592 4.913151 6.511712 36 H 6.021095 5.792348 4.342330 6.410446 6.494738 37 H 6.910491 4.659003 5.957930 5.393346 7.551696 38 H 3.707478 5.653494 5.091706 5.580988 3.188969 39 H 4.605862 7.257929 3.369882 7.385668 4.197530 40 H 4.711225 8.512581 2.161110 9.970306 6.014881 41 H 5.593957 9.417495 2.143793 9.809651 5.321482 42 H 1.080347 6.925073 4.875352 8.200738 3.149627 43 H 7.618106 1.079845 9.810924 2.943215 8.516130 44 H 3.134324 8.550989 5.900626 8.600368 1.080344 45 H 9.173189 2.746519 11.342640 2.161853 9.651703 46 H 7.210051 4.023729 8.801600 2.145956 6.906193 47 H 10.885114 5.077514 13.182001 3.404453 10.989013 48 H 9.312363 5.884861 11.087663 3.404658 8.695664 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805046 6.145932 8.074119 7.524360 8.389761 33 H 5.744734 4.810672 6.817046 6.047970 6.947988 34 H 7.008021 6.345482 8.214003 7.654676 8.499798 35 H 6.208011 4.753269 7.158076 5.933572 7.041451 36 H 7.668587 6.415692 8.736033 7.653727 8.731090 37 H 6.494405 5.650614 7.607823 6.897243 7.785102 38 H 6.940084 5.166840 7.779487 6.241390 7.477344 39 H 8.778619 6.965424 9.658677 8.037768 9.330820 40 H 11.148106 10.201853 12.377757 11.528999 12.553612 41 H 11.191354 9.445576 12.119483 10.520474 11.815845 42 H 9.257196 8.434476 10.368237 9.638363 10.542303 43 H 2.931363 4.299553 4.260163 5.300615 5.284874 44 H 9.805610 8.155460 10.514838 8.988974 10.142688 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261735 3.316128 0.000000 34 H 9.863752 2.595878 1.778730 0.000000 35 H 8.290722 3.058536 4.274439 4.726636 0.000000 36 H 10.018358 2.494293 4.741463 4.533670 1.776111 37 H 9.103989 2.475914 4.896141 4.856739 1.774528 38 H 8.643470 4.034869 2.566636 3.477957 3.475484 39 H 10.481057 4.297674 4.508467 4.620050 3.511427 40 H 13.912668 4.513634 6.141315 4.679872 6.473345 41 H 12.961095 5.788874 6.573289 6.162825 5.544994 42 H 11.821723 4.754460 3.634866 2.541872 6.739237 43 H 6.625173 5.158061 4.668456 5.281210 5.936026 44 H 11.126433 6.907391 4.773586 5.187332 7.119398 45 H 4.584070 6.830942 6.002440 7.062407 6.641846 46 H 4.598855 5.583469 4.264747 5.810332 3.948699 47 H 2.674809 8.949363 7.732861 9.072813 8.159130 48 H 2.675666 8.055524 6.498014 8.157903 6.177764 36 37 38 39 40 36 H 0.000000 37 H 1.772677 0.000000 38 H 3.975364 4.812361 0.000000 39 H 3.135335 4.678202 2.401717 0.000000 40 H 4.986897 6.192096 6.023738 4.948128 0.000000 41 H 4.510840 6.278291 4.741085 2.495396 4.297308 42 H 6.247473 7.042229 4.523978 5.261213 4.306494 43 H 6.831423 5.626106 6.641829 8.315985 9.351587 44 H 7.182066 8.308153 3.713298 4.573621 6.813132 45 H 7.950687 6.658851 7.493782 9.290988 11.200002 46 H 5.620718 5.092375 4.207770 5.937761 9.433577 47 H 9.705378 8.495289 8.826151 10.719874 13.288434 48 H 7.922209 7.343375 6.295805 8.002676 11.857118 41 42 43 44 45 41 H 0.000000 42 H 6.049625 0.000000 43 H 10.460686 7.595455 0.000000 44 H 5.553274 4.165320 9.357872 0.000000 45 H 11.635330 9.351963 2.297316 10.328855 0.000000 46 H 8.421678 7.814534 4.764753 7.318267 4.294074 47 H 13.172883 11.221993 4.718017 11.487173 2.455936 48 H 10.455778 9.999475 6.316578 8.894817 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833371 0.0627953 0.0597289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.6016482168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3103.5595092966 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific 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= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-119592.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 -0.000001 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= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3611 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3122 594. Error on total polarization charges = 0.00881 SCF Done: E(RwB97XD) = -1794.99273039 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000359 -0.000002755 -0.000001865 2 9 0.000000283 -0.000001944 -0.000000452 3 9 -0.000000246 0.000001519 0.000000155 4 8 -0.000000191 0.000001361 0.000000422 5 7 0.000000109 -0.000000701 0.000002642 6 7 0.000000044 -0.000000368 -0.000001298 7 7 -0.000000056 0.000000329 0.000003149 8 7 0.000000210 -0.000000540 0.000004616 9 7 -0.000000259 0.000001606 -0.000000140 10 6 0.000000006 0.000000123 0.000000128 11 6 0.000000034 -0.000000325 -0.000001485 12 6 0.000000145 -0.000001142 0.000001172 13 6 -0.000000082 0.000000482 0.000000099 14 6 -0.000000164 0.000000912 -0.000002543 15 6 0.000000164 -0.000001051 -0.000001477 16 6 0.000000085 -0.000000555 -0.000000101 17 6 -0.000000312 0.000002009 0.000000364 18 6 0.000000132 -0.000001205 -0.000001391 19 6 0.000000018 -0.000000282 -0.000000168 20 6 -0.000000339 0.000002348 0.000000397 21 6 0.000000236 -0.000001372 0.000003298 22 6 0.000000361 -0.000002593 -0.000001650 23 6 -0.000000128 0.000001194 0.000000153 24 6 0.000000098 -0.000000588 -0.000001122 25 6 -0.000000068 0.000000430 0.000004564 26 6 0.000000179 -0.000001364 -0.000001472 27 6 -0.000000145 0.000000780 -0.000000538 28 6 0.000000098 -0.000000885 -0.000001130 29 6 -0.000000282 0.000001390 -0.000000341 30 6 -0.000000148 0.000000545 -0.000000622 31 6 -0.000000017 0.000001295 -0.000000476 32 1 0.000000159 -0.000001131 -0.000001833 33 1 0.000000167 -0.000001192 0.000001296 34 1 0.000000328 -0.000002111 0.000000848 35 1 -0.000000283 0.000001776 -0.000002216 36 1 -0.000000230 0.000001412 -0.000002539 37 1 -0.000000120 0.000000578 -0.000003636 38 1 -0.000000181 0.000001466 0.000001538 39 1 -0.000000399 0.000002815 0.000000571 40 1 0.000000164 -0.000001101 -0.000000329 41 1 -0.000000494 0.000003428 0.000000603 42 1 0.000000389 -0.000002344 0.000002946 43 1 0.000000486 -0.000003518 -0.000001796 44 1 -0.000000129 0.000001282 0.000005281 45 1 0.000000344 -0.000002436 -0.000001987 46 1 -0.000000194 0.000001404 -0.000000269 47 1 0.000000211 -0.000001425 -0.000001518 48 1 -0.000000343 0.000002442 0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005281 RMS 0.000001452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000085 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= 0.00D+00 DEPred=-3.05D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 5.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00300 0.00356 0.00526 0.00633 0.00704 Eigenvalues --- 0.01061 0.01239 0.01447 0.01573 0.01803 Eigenvalues --- 0.01859 0.02008 0.02097 0.02101 0.02136 Eigenvalues --- 0.02159 0.02161 0.02195 0.02206 0.02212 Eigenvalues --- 0.02219 0.02229 0.02251 0.02257 0.02281 Eigenvalues --- 0.02283 0.02293 0.02380 0.02492 0.02517 Eigenvalues --- 0.02821 0.03193 0.03916 0.04272 0.05082 Eigenvalues --- 0.05417 0.05531 0.05615 0.05654 0.05733 Eigenvalues --- 0.05997 0.06228 0.06491 0.06936 0.08520 Eigenvalues --- 0.08671 0.09183 0.09584 0.11423 0.12789 Eigenvalues --- 0.14498 0.15390 0.15457 0.15880 0.15995 Eigenvalues --- 0.16000 0.16002 0.16005 0.16009 0.16032 Eigenvalues --- 0.16053 0.16112 0.16175 0.16377 0.17346 Eigenvalues --- 0.18847 0.20178 0.21995 0.22091 0.22773 Eigenvalues --- 0.23071 0.23288 0.24083 0.24101 0.24450 Eigenvalues --- 0.24774 0.24873 0.25000 0.25109 0.25686 Eigenvalues --- 0.25977 0.26276 0.27838 0.27898 0.28948 Eigenvalues --- 0.29268 0.30338 0.30705 0.31889 0.32556 Eigenvalues --- 0.32909 0.33783 0.34066 0.34518 0.34573 Eigenvalues --- 0.34642 0.34707 0.34892 0.35080 0.35452 Eigenvalues --- 0.35487 0.35506 0.35602 0.35646 0.35727 Eigenvalues --- 0.35893 0.36005 0.36055 0.36180 0.36376 Eigenvalues --- 0.37330 0.40154 0.42192 0.42542 0.42902 Eigenvalues --- 0.43598 0.43881 0.44585 0.45942 0.46415 Eigenvalues --- 0.46719 0.47266 0.47560 0.47885 0.47914 Eigenvalues --- 0.48210 0.49114 0.50143 0.50481 0.51464 Eigenvalues --- 0.52578 0.53606 0.55182 0.56445 0.61239 Eigenvalues --- 0.64434 0.66791 1.27950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-1.75167063D-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= 3.00012080D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29908 -0.00000 0.00000 -0.00000 -0.00000 3.29908 R2 3.24297 -0.00000 0.00000 -0.00000 -0.00000 3.24297 R3 2.55662 -0.00000 0.00000 -0.00000 -0.00000 2.55662 R4 2.53308 0.00000 0.00000 0.00000 0.00000 2.53308 R5 2.65693 0.00000 0.00000 0.00000 0.00000 2.65693 R6 1.83757 -0.00000 0.00000 0.00000 0.00000 1.83757 R7 2.55733 0.00000 0.00000 -0.00000 -0.00000 2.55733 R8 2.73865 0.00000 0.00000 0.00000 0.00000 2.73865 R9 2.53404 0.00000 0.00000 -0.00000 -0.00000 2.53404 R10 2.45059 0.00000 0.00000 0.00000 0.00000 2.45059 R11 2.60602 0.00000 0.00000 0.00000 0.00000 2.60602 R12 2.49819 0.00000 0.00000 0.00000 0.00000 2.49819 R13 2.49992 -0.00000 0.00000 0.00000 0.00000 2.49992 R14 2.56091 -0.00000 0.00000 -0.00000 -0.00000 2.56091 R15 2.19176 -0.00000 0.00000 -0.00000 -0.00000 2.19176 R16 2.94525 0.00000 0.00000 0.00000 0.00000 2.94525 R17 2.92708 0.00000 0.00000 -0.00000 -0.00000 2.92708 R18 2.90266 0.00000 0.00000 0.00000 0.00000 2.90266 R19 2.89528 0.00000 0.00000 -0.00000 -0.00000 2.89528 R20 2.84844 0.00000 0.00000 0.00000 0.00000 2.84844 R21 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 R22 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R23 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R24 2.63369 -0.00000 0.00000 -0.00000 -0.00000 2.63369 R25 2.63583 0.00000 0.00000 -0.00000 -0.00000 2.63583 R26 2.06069 -0.00000 0.00000 -0.00000 -0.00000 2.06069 R27 2.06469 -0.00000 0.00000 0.00000 0.00000 2.06469 R28 2.06454 0.00000 0.00000 -0.00000 -0.00000 2.06454 R29 2.61498 0.00000 0.00000 0.00000 0.00000 2.61498 R30 2.62783 -0.00000 0.00000 0.00000 0.00000 2.62783 R31 2.04658 -0.00000 0.00000 -0.00000 -0.00000 2.04658 R32 2.58414 0.00000 0.00000 0.00000 0.00000 2.58414 R33 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 R34 2.61925 -0.00000 0.00000 0.00000 0.00000 2.61925 R35 2.04548 0.00000 0.00000 0.00000 0.00000 2.04548 R36 2.61732 0.00000 0.00000 0.00000 0.00000 2.61732 R37 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R38 2.04156 -0.00000 0.00000 -0.00000 -0.00000 2.04156 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04061 R40 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R41 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R42 2.04155 -0.00000 0.00000 -0.00000 -0.00000 2.04155 R43 2.61830 -0.00000 0.00000 -0.00000 -0.00000 2.61830 R44 2.04917 -0.00000 0.00000 -0.00000 -0.00000 2.04917 R45 2.61912 0.00000 0.00000 0.00000 0.00000 2.61912 R46 2.04757 -0.00000 0.00000 0.00000 0.00000 2.04757 R47 2.64509 0.00000 0.00000 0.00000 0.00000 2.64509 R48 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R49 2.64407 0.00000 0.00000 0.00000 0.00000 2.64407 R50 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R51 2.71260 0.00000 0.00000 0.00000 0.00000 2.71260 A1 1.56136 0.00000 0.00000 0.00000 0.00000 1.56136 A2 1.87569 0.00000 0.00000 0.00000 0.00000 1.87569 A3 2.09721 -0.00000 0.00000 0.00000 0.00000 2.09721 A4 1.91070 -0.00000 0.00000 0.00000 0.00000 1.91070 A5 2.26821 0.00000 0.00000 0.00000 0.00000 2.26821 A6 1.95297 -0.00000 0.00000 -0.00000 -0.00000 1.95297 A7 1.79173 -0.00000 0.00000 -0.00000 -0.00000 1.79173 A8 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A9 1.87538 0.00000 0.00000 -0.00000 -0.00000 1.87538 A10 1.90163 -0.00000 0.00000 0.00000 0.00000 1.90163 A11 1.92960 -0.00000 0.00000 0.00000 0.00000 1.92960 A12 1.92490 -0.00000 0.00000 0.00000 0.00000 1.92490 A13 1.91008 -0.00000 0.00000 0.00000 0.00000 1.91008 A14 1.92177 0.00000 0.00000 -0.00000 -0.00000 1.92177 A15 1.94445 0.00000 0.00000 0.00000 0.00000 1.94445 A16 1.95992 0.00000 0.00000 0.00000 0.00000 1.95993 A17 1.85630 -0.00000 0.00000 -0.00000 -0.00000 1.85630 A18 1.92548 -0.00000 0.00000 0.00000 0.00000 1.92548 A19 1.89944 0.00000 0.00000 -0.00000 -0.00000 1.89944 A20 1.87472 -0.00000 0.00000 -0.00000 -0.00000 1.87471 A21 1.93250 0.00000 0.00000 0.00000 0.00000 1.93250 A22 1.89715 -0.00000 0.00000 -0.00000 -0.00000 1.89715 A23 1.87827 -0.00000 0.00000 0.00000 0.00000 1.87827 A24 1.89912 -0.00000 0.00000 0.00000 0.00000 1.89912 A25 1.94837 0.00000 0.00000 -0.00000 -0.00000 1.94837 A26 1.90769 0.00000 0.00000 -0.00000 -0.00000 1.90769 A27 2.14558 -0.00000 0.00000 -0.00000 -0.00000 2.14558 A28 2.10632 0.00000 0.00000 0.00000 0.00000 2.10632 A29 2.03128 -0.00000 0.00000 0.00000 0.00000 2.03128 A30 1.92431 -0.00000 0.00000 0.00000 0.00000 1.92431 A31 1.92868 0.00000 0.00000 -0.00000 -0.00000 1.92868 A32 1.91882 -0.00000 0.00000 -0.00000 -0.00000 1.91882 A33 1.90060 0.00000 0.00000 0.00000 0.00000 1.90060 A34 1.89820 0.00000 0.00000 0.00000 0.00000 1.89820 A35 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A36 1.98573 0.00000 0.00000 0.00000 0.00000 1.98573 A37 2.11377 -0.00000 0.00000 -0.00000 -0.00000 2.11377 A38 2.18366 0.00000 0.00000 0.00000 0.00000 2.18366 A39 2.08228 -0.00000 0.00000 -0.00000 -0.00000 2.08228 A40 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 A41 2.15878 -0.00000 0.00000 -0.00000 -0.00000 2.15878 A42 2.13251 0.00000 0.00000 -0.00000 -0.00000 2.13251 A43 2.05890 -0.00000 0.00000 0.00000 0.00000 2.05890 A44 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A45 2.00355 0.00000 0.00000 0.00000 0.00000 2.00355 A46 2.07296 0.00000 0.00000 0.00000 0.00000 2.07296 A47 2.20659 -0.00000 0.00000 -0.00000 -0.00000 2.20659 A48 2.04676 0.00000 0.00000 -0.00000 -0.00000 2.04676 A49 2.11199 -0.00000 0.00000 -0.00000 -0.00000 2.11199 A50 2.12443 0.00000 0.00000 0.00000 0.00000 2.12443 A51 2.06676 -0.00000 0.00000 -0.00000 -0.00000 2.06675 A52 2.12037 0.00000 0.00000 0.00000 0.00000 2.12037 A53 2.09606 0.00000 0.00000 0.00000 0.00000 2.09606 A54 1.92810 0.00000 0.00000 0.00000 0.00000 1.92810 A55 2.14125 -0.00000 0.00000 0.00000 0.00000 2.14125 A56 2.21383 -0.00000 0.00000 -0.00000 -0.00000 2.21382 A57 1.92114 -0.00000 0.00000 -0.00000 -0.00000 1.92114 A58 2.11133 -0.00000 0.00000 0.00000 0.00000 2.11133 A59 2.25062 0.00000 0.00000 -0.00000 -0.00000 2.25062 A60 2.06846 -0.00000 0.00000 -0.00000 -0.00000 2.06846 A61 2.08445 -0.00000 0.00000 -0.00000 -0.00000 2.08445 A62 2.13027 0.00000 0.00000 0.00000 0.00000 2.13027 A63 2.12162 -0.00000 0.00000 -0.00000 -0.00000 2.12162 A64 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A65 2.07764 0.00000 0.00000 0.00000 0.00000 2.07764 A66 2.00330 0.00000 0.00000 0.00000 0.00000 2.00330 A67 2.12355 -0.00000 0.00000 -0.00000 -0.00000 2.12355 A68 2.15632 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10725 0.00000 0.00000 0.00000 0.00000 2.10725 A70 2.10143 -0.00000 0.00000 -0.00000 -0.00000 2.10143 A71 2.07443 -0.00000 0.00000 0.00000 0.00000 2.07443 A72 2.10697 -0.00000 0.00000 -0.00000 -0.00000 2.10697 A73 2.07690 0.00000 0.00000 0.00000 0.00000 2.07690 A74 2.09931 -0.00000 0.00000 -0.00000 -0.00000 2.09931 A75 2.08884 -0.00000 0.00000 -0.00000 -0.00000 2.08884 A76 2.09973 0.00000 0.00000 0.00000 0.00000 2.09973 A77 2.09460 -0.00000 0.00000 -0.00000 -0.00000 2.09460 A78 2.08907 -0.00000 0.00000 -0.00000 -0.00000 2.08907 A79 2.10003 0.00000 0.00000 0.00000 0.00000 2.10004 A80 2.09408 -0.00000 0.00000 0.00000 0.00000 2.09408 A81 2.09658 -0.00000 0.00000 0.00000 0.00000 2.09658 A82 2.09249 -0.00000 0.00000 -0.00000 -0.00000 2.09249 A83 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A84 3.14110 -0.00000 0.00000 -0.00000 -0.00000 3.14110 A85 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D1 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D2 3.14068 -0.00000 0.00000 0.00000 0.00000 3.14068 D3 -0.00551 -0.00000 0.00000 -0.00000 -0.00000 -0.00551 D4 3.12241 0.00000 0.00000 0.00000 0.00000 3.12241 D5 -2.83878 0.00000 0.00000 0.00001 0.00001 -2.83878 D6 -0.75326 -0.00000 0.00000 0.00001 0.00001 -0.75326 D7 1.36095 0.00000 0.00000 0.00001 0.00001 1.36095 D8 3.03682 0.00000 0.00000 0.00001 0.00001 3.03683 D9 0.01047 0.00000 0.00000 -0.00000 -0.00000 0.01047 D10 -1.02959 0.00000 0.00000 0.00001 0.00001 -1.02958 D11 1.05562 0.00000 0.00000 0.00001 0.00001 1.05564 D12 3.11982 0.00000 0.00000 0.00001 0.00001 3.11983 D13 1.97009 0.00000 0.00000 0.00002 0.00002 1.97012 D14 -2.22788 0.00000 0.00000 0.00002 0.00002 -2.22785 D15 -0.16368 0.00000 0.00000 0.00002 0.00002 -0.16366 D16 -0.01670 -0.00000 0.00000 0.00000 0.00000 -0.01670 D17 3.13073 0.00000 0.00000 0.00000 0.00000 3.13073 D18 -3.02822 -0.00000 0.00000 -0.00001 -0.00001 -3.02823 D19 0.11920 -0.00000 0.00000 -0.00001 -0.00001 0.11920 D20 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00615 D21 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D22 0.00176 -0.00000 0.00000 -0.00000 -0.00000 0.00176 D23 -3.12652 -0.00000 0.00000 -0.00000 -0.00000 -3.12652 D24 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D25 3.13496 -0.00000 0.00000 0.00000 0.00000 3.13496 D26 0.01477 0.00000 0.00000 0.00000 0.00000 0.01477 D27 -3.13295 -0.00000 0.00000 -0.00000 -0.00000 -3.13295 D28 -0.00840 -0.00000 0.00000 -0.00000 -0.00000 -0.00840 D29 3.13876 -0.00000 0.00000 -0.00000 -0.00000 3.13876 D30 -0.91472 -0.00000 0.00000 -0.00000 -0.00000 -0.91472 D31 1.25522 0.00000 0.00000 0.00000 0.00000 1.25522 D32 -2.98205 -0.00000 0.00000 -0.00000 -0.00000 -2.98205 D33 -2.98531 0.00000 0.00000 -0.00000 -0.00000 -2.98531 D34 -0.81537 0.00000 0.00000 -0.00000 -0.00000 -0.81537 D35 1.23054 0.00000 0.00000 -0.00000 -0.00000 1.23054 D36 1.18117 -0.00000 0.00000 -0.00000 -0.00000 1.18117 D37 -2.93207 0.00000 0.00000 0.00000 0.00000 -2.93207 D38 -0.88616 -0.00000 0.00000 0.00000 0.00000 -0.88616 D39 1.23296 -0.00000 0.00000 -0.00001 -0.00001 1.23296 D40 -0.85107 -0.00000 0.00000 -0.00001 -0.00001 -0.85107 D41 -2.95795 0.00000 0.00000 -0.00001 -0.00001 -2.95795 D42 -2.99575 -0.00000 0.00000 -0.00001 -0.00001 -2.99575 D43 1.20341 0.00000 0.00000 -0.00001 -0.00001 1.20340 D44 -0.90347 0.00000 0.00000 -0.00001 -0.00001 -0.90348 D45 -0.88602 -0.00000 0.00000 -0.00001 -0.00001 -0.88603 D46 -2.97005 -0.00000 0.00000 -0.00001 -0.00001 -2.97006 D47 1.20626 -0.00000 0.00000 -0.00001 -0.00001 1.20625 D48 -3.06600 -0.00000 0.00000 -0.00002 -0.00002 -3.06603 D49 0.07040 -0.00000 0.00000 -0.00003 -0.00003 0.07037 D50 1.15481 -0.00000 0.00000 -0.00002 -0.00002 1.15478 D51 -1.99197 -0.00000 0.00000 -0.00003 -0.00003 -1.99200 D52 -0.96379 -0.00000 0.00000 -0.00002 -0.00002 -0.96381 D53 2.17262 -0.00000 0.00000 -0.00003 -0.00003 2.17259 D54 1.11837 0.00000 0.00000 0.00000 0.00000 1.11837 D55 -0.98361 0.00000 0.00000 0.00000 0.00000 -0.98361 D56 -3.07212 0.00000 0.00000 0.00000 0.00000 -3.07212 D57 -1.07085 -0.00000 0.00000 0.00000 0.00000 -1.07085 D58 3.11035 -0.00000 0.00000 0.00000 0.00000 3.11036 D59 1.02184 -0.00000 0.00000 0.00000 0.00000 1.02185 D60 -3.12354 -0.00000 0.00000 0.00000 0.00000 -3.12354 D61 1.05766 -0.00000 0.00000 0.00000 0.00000 1.05766 D62 -1.03085 -0.00000 0.00000 0.00000 0.00000 -1.03085 D63 1.93035 -0.00000 0.00000 -0.00002 -0.00002 1.93033 D64 -1.21996 -0.00000 0.00000 -0.00002 -0.00002 -1.21997 D65 -2.17243 -0.00000 0.00000 -0.00002 -0.00002 -2.17245 D66 0.96045 -0.00000 0.00000 -0.00002 -0.00002 0.96044 D67 -0.10455 -0.00000 0.00000 -0.00002 -0.00002 -0.10457 D68 3.02833 -0.00000 0.00000 -0.00002 -0.00002 3.02832 D69 -0.00322 0.00000 0.00000 0.00000 0.00000 -0.00322 D70 3.13198 0.00000 0.00000 0.00000 0.00000 3.13198 D71 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13983 D72 -0.00463 0.00000 0.00000 0.00001 0.00001 -0.00462 D73 -3.13400 -0.00000 0.00000 0.00000 0.00000 -3.13400 D74 0.01524 -0.00000 0.00000 0.00000 0.00000 0.01524 D75 0.00273 -0.00000 0.00000 -0.00000 -0.00000 0.00273 D76 -3.13122 -0.00000 0.00000 -0.00000 -0.00000 -3.13122 D77 3.13834 0.00000 0.00000 -0.00000 -0.00000 3.13833 D78 -0.00162 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D79 0.00299 -0.00000 0.00000 -0.00000 -0.00000 0.00299 D80 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13697 D81 0.00061 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D82 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D83 3.13442 -0.00000 0.00000 -0.00000 -0.00000 3.13441 D84 -0.00711 0.00000 0.00000 -0.00000 -0.00000 -0.00711 D85 0.00341 0.00000 0.00000 0.00000 0.00000 0.00341 D86 -3.12311 -0.00000 0.00000 0.00000 0.00000 -3.12311 D87 3.13050 0.00000 0.00000 0.00000 0.00000 3.13051 D88 0.00399 0.00000 0.00000 0.00000 0.00000 0.00399 D89 -2.92815 0.00000 0.00000 0.00002 0.00002 -2.92813 D90 0.21514 0.00000 0.00000 0.00002 0.00002 0.21516 D91 0.22846 0.00000 0.00000 0.00002 0.00002 0.22848 D92 -2.91144 -0.00000 0.00000 0.00002 0.00002 -2.91142 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D95 -0.00150 0.00000 0.00000 0.00000 0.00000 -0.00150 D96 3.14063 0.00000 0.00000 -0.00000 -0.00000 3.14063 D97 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D98 -0.00241 0.00000 0.00000 0.00000 0.00000 -0.00241 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13912 0.00000 0.00000 0.00000 0.00000 3.13912 D101 -3.13027 -0.00000 0.00000 -0.00000 -0.00000 -3.13027 D102 0.02489 -0.00000 0.00000 -0.00000 -0.00000 0.02489 D103 0.00963 -0.00000 0.00000 -0.00000 -0.00000 0.00963 D104 -3.11839 0.00000 0.00000 0.00000 0.00000 -3.11839 D105 3.13232 0.00000 0.00000 0.00000 0.00000 3.13232 D106 -0.00718 0.00000 0.00000 0.00000 0.00000 -0.00718 D107 -0.00762 0.00000 0.00000 0.00000 0.00000 -0.00762 D108 3.13607 -0.00000 0.00000 -0.00000 -0.00000 3.13607 D109 -0.00514 0.00000 0.00000 0.00000 0.00000 -0.00514 D110 -3.13997 0.00000 0.00000 0.00000 0.00000 -3.13997 D111 3.12309 -0.00000 0.00000 -0.00000 -0.00000 3.12309 D112 -0.01174 -0.00000 0.00000 -0.00000 -0.00000 -0.01174 D113 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D114 -3.13860 -0.00000 0.00000 -0.00000 -0.00000 -3.13860 D115 3.14063 0.00000 0.00000 0.00000 0.00000 3.14063 D116 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D117 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D118 -3.14010 0.00000 0.00000 0.00000 0.00000 -3.14010 D119 3.13338 -0.00000 0.00000 -0.00000 -0.00000 3.13338 D120 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D121 0.00344 -0.00000 0.00000 -0.00000 -0.00000 0.00344 D122 -3.14111 -0.00000 0.00000 -0.00000 -0.00000 -3.14111 D123 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D124 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 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 0.000026 0.000004 NO Predicted change in Energy=-3.942005D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7458 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7161 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3529 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3405 -DE/DX = 0.0 ! ! R5 R(4,10) 1.406 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9724 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3533 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4492 -DE/DX = 0.0 ! ! R9 R(5,21) 1.341 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2968 -DE/DX = 0.0 ! ! R11 R(6,18) 1.379 -DE/DX = 0.0 ! ! R12 R(7,25) 1.322 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3229 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3552 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1598 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5586 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5489 -DE/DX = 0.0 ! ! R18 R(10,13) 1.536 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5321 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5073 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0936 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0917 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0891 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3937 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3948 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0905 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0926 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0925 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3838 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3906 -DE/DX = 0.0 ! ! R31 R(17,39) 1.083 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3675 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4757 -DE/DX = 0.0 ! ! R34 R(19,23) 1.386 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0824 -DE/DX = 0.0 ! ! R36 R(20,23) 1.385 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0831 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0803 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0798 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4003 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4001 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0803 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3855 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0844 -DE/DX = 0.0 ! ! R45 R(27,29) 1.386 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0835 -DE/DX = 0.0 ! ! R47 R(28,30) 1.3997 -DE/DX = 0.0 ! ! R48 R(28,47) 1.084 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3992 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0841 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4354 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4594 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.4693 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.161 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4748 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9588 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.897 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.6583 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6062 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.4513 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9554 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5577 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.2888 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4397 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.1094 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.4086 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.2954 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.3579 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.3221 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.8297 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.4132 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.7241 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.6986 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.617 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.8115 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.6331 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.3026 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.9326 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6831 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.3837 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.2547 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5051 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9405 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8962 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.7591 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.4383 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.7738 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.1102 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.1143 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.306 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.0038 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6893 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.1838 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.9663 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8485 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.7949 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.772 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4281 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.271 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0083 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7207 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4163 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.4881 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0956 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4719 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.6844 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.8428 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.0733 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.9704 -DE/DX = 0.0 ! ! A59 A(18,22,43) 128.9508 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5142 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4303 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0555 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.5598 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4001 -DE/DX = 0.0 ! ! A65 A(26,24,27) 119.04 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7805 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6707 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.548 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.7363 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.4033 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.856 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.7204 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.9978 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2817 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.6815 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3056 -DE/DX = 0.0 ! ! A77 A(30,28,47) 120.0118 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.6947 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3231 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9821 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.125 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.8907 -DE/DX = 0.0 ! ! A83 A(29,30,31) 119.9841 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9716 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9601 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3938 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 179.9477 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.3155 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 178.9011 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -162.6499 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -43.1583 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 77.9769 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.9977 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.6001 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.9905 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.4835 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 178.7533 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.8794 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -127.6466 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.3768 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.9566 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.3774 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -173.5046 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 6.8294 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3522 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -179.8853 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.1009 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.1366 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.0674 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.6202 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.8462 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.5051 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4815 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8375 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.4097 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.919 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.859 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.0458 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.7171 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.5049 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.6761 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -167.9952 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.7731 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 70.6432 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -48.7629 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -169.4783 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -171.6441 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 68.9498 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -51.7656 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -50.7656 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -170.1717 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 69.113 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -175.6704 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.0321 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 66.1643 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.1332 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -55.2222 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.4803 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.078 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.3568 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.0196 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.3549 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.2103 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.5475 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.9655 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.5996 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -59.0632 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.5996 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -69.8994 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.472 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 55.029 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -5.9912 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.5098 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.1846 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.4494 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.899 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.265 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.5648 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.8731 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1565 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4056 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.8131 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.0932 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1713 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.735 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0346 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9616 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5887 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4075 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1956 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -178.9407 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.3649 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.2286 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -167.7695 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 12.3277 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 13.0908 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -166.812 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9915 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0394 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0859 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.945 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8934 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1378 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1104 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8585 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.3514 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.4263 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.5517 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.6706 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.4687 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.4113 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.4366 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.6835 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2946 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9068 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 178.9396 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6726 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0665 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8283 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.945 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) 0.0501 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0838 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9143 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.5296 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.3009 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1971 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9725 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9077 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0774 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758886 -1.708908 2.595361 2 9 0 -3.549900 -0.981833 1.771371 3 9 0 -6.992979 -0.952880 -1.393263 4 8 0 -0.814894 0.231187 -1.270373 5 7 0 -2.111714 2.017693 0.699429 6 7 0 1.553702 -1.055951 0.250852 7 7 0 -1.843988 2.724640 -0.423031 8 7 0 -3.651453 3.571098 0.626986 9 7 0 8.626117 1.001759 -1.667475 10 6 0 -1.512629 -0.224619 -0.138029 11 6 0 -0.879759 -1.584682 0.284824 12 6 0 -1.359965 0.815568 0.999484 13 6 0 -2.998398 -0.432616 -0.467548 14 6 0 -0.817430 -2.562699 -0.892873 15 6 0 0.487346 -1.413750 0.896256 16 6 0 -3.943223 -0.796293 0.490269 17 6 0 -3.470651 -0.255262 -1.767949 18 6 0 2.655982 -0.987376 1.076715 19 6 0 -5.286859 -0.977055 0.213090 20 6 0 -4.810287 -0.426565 -2.099267 21 6 0 -3.195473 2.528523 1.301663 22 6 0 2.413458 -1.305297 2.384413 23 6 0 -5.696582 -0.784493 -1.096938 24 6 0 3.950453 -0.574596 0.500786 25 6 0 -2.794211 3.643725 -0.420086 26 6 0 5.148900 -0.723965 1.209468 27 6 0 3.985159 -0.018183 -0.783521 28 6 0 6.353254 -0.318250 0.657512 29 6 0 5.184375 0.389008 -1.346556 30 6 0 6.374164 0.241673 -0.625167 31 6 0 7.619610 0.661843 -1.202073 32 1 0 -1.533298 -2.001978 1.055953 33 1 0 -0.304779 1.077915 1.097319 34 1 0 -1.724092 0.427693 1.949753 35 1 0 -0.155901 -2.177038 -1.669258 36 1 0 -1.812408 -2.713211 -1.318440 37 1 0 -0.436381 -3.529182 -0.554814 38 1 0 -1.006733 1.179321 -1.369379 39 1 0 -2.756413 0.018018 -2.534814 40 1 0 -5.984392 -1.255910 0.992398 41 1 0 -5.164700 -0.286489 -3.113109 42 1 0 -3.603682 2.118386 2.213970 43 1 0 3.097935 -1.312067 3.219584 44 1 0 -2.863451 4.390505 -1.197690 45 1 0 5.150327 -1.171938 2.196984 46 1 0 3.058046 0.092307 -1.333329 47 1 0 7.277067 -0.438549 1.211722 48 1 0 5.203443 0.821587 -2.340408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446710 0.000000 3 F 8.750549 4.676596 0.000000 4 O 4.602678 4.266601 6.291729 0.000000 5 N 5.071731 3.494939 6.085262 2.958625 0.000000 6 N 2.560235 5.325807 8.703994 3.095335 4.804558 7 N 5.961710 4.632870 6.401376 2.827425 1.353280 8 N 7.155701 4.695649 5.976084 4.775044 2.188404 9 N 9.349482 12.806861 15.743315 9.480725 11.042435 10 C 3.851534 2.893036 5.669235 1.405986 2.467428 11 C 2.835342 3.114948 6.370762 2.391700 3.829714 12 C 3.661875 2.936371 6.370517 2.406419 1.449229 13 C 5.012735 2.370349 4.133316 2.419267 2.855180 14 C 3.921926 4.130827 6.401509 2.819275 5.019022 15 C 1.745798 4.153520 7.836425 3.015945 4.309136 16 C 5.232026 1.352905 3.587928 3.733901 3.364028 17 C 6.248243 3.613997 3.610243 2.745408 3.619528 18 C 2.534929 6.244641 9.960142 4.363565 5.648337 19 C 6.539255 2.333515 2.343459 4.864051 4.391650 20 C 7.395919 4.108375 2.353634 4.133143 4.592318 21 C 5.938554 3.559332 5.814108 4.190499 1.340958 22 C 1.716104 6.003506 10.142786 5.112779 5.861623 23 C 7.494043 3.588090 1.340451 4.989245 4.891877 24 C 3.982462 7.618104 11.112570 5.147311 6.596157 25 C 7.097049 5.173910 6.301231 4.035604 2.088803 26 C 4.707764 8.720742 12.419817 6.529070 7.777747 27 C 4.968323 8.014562 11.034717 4.831120 6.596650 28 C 6.081624 9.987667 13.517780 7.443182 8.781462 29 C 6.286884 9.374873 12.251156 6.001828 7.750586 30 C 6.760763 10.282383 13.442375 7.217960 8.770343 31 C 8.192100 11.674801 14.702777 8.445767 10.007632 32 H 2.776648 2.370485 6.075145 3.303774 4.076693 33 H 3.337947 3.902270 7.420185 2.565761 2.075214 34 H 3.338720 2.313473 6.390846 3.351786 2.059529 35 H 4.386679 4.978521 6.951286 2.528424 5.199196 36 H 4.789364 3.945058 5.471991 3.109153 5.151973 37 H 3.829577 4.646947 7.094315 3.846515 5.928548 38 H 5.213294 4.582859 6.354683 0.972400 2.490745 39 H 6.454323 4.491387 4.493804 2.326746 3.856768 40 H 6.945969 2.570733 2.607769 5.835692 5.079364 41 H 8.348579 5.191265 2.597027 4.752313 5.400502 42 H 5.815981 3.132116 5.825131 4.845566 2.128366 43 H 2.453220 6.811760 11.101078 6.152364 6.676745 44 H 8.044340 6.176452 6.755962 4.637003 3.129602 45 H 4.442049 8.712705 12.664824 7.040965 8.071782 46 H 4.895418 7.379558 10.105400 3.875940 5.879254 47 H 6.783432 10.855025 14.514982 8.490534 9.718270 48 H 7.107694 9.837686 12.361171 6.141166 8.011417 6 7 8 9 10 6 N 0.000000 7 N 5.127502 0.000000 8 N 6.974575 2.255207 0.000000 9 N 7.611386 10.683635 12.751658 0.000000 10 C 3.200738 2.981468 4.423492 10.326537 0.000000 11 C 2.490471 4.472253 5.863568 10.043049 1.558557 12 C 3.542949 2.429482 3.603140 10.337755 1.548945 13 C 4.650404 3.361980 4.201692 11.773980 1.536020 14 C 3.033260 5.406526 6.925686 10.123534 2.553372 15 C 1.296797 4.929696 6.484664 8.868314 2.546306 16 C 5.508260 4.199747 4.379261 12.879330 2.574754 17 C 5.473645 3.651665 4.517680 12.162319 2.547828 18 C 1.379048 6.023125 7.795235 6.865111 4.408482 19 C 6.841121 5.095151 4.850934 14.178263 3.864488 20 C 6.813190 4.640991 4.975606 13.519006 3.842107 21 C 6.042129 2.199896 1.322903 12.284005 3.533337 22 C 2.313749 6.499845 7.978153 7.767718 4.790067 23 C 7.379489 5.254584 5.111325 14.444927 4.328791 24 C 2.457353 6.731562 8.659773 5.389628 5.511427 25 C 6.437504 1.321988 1.355175 11.788124 4.084862 26 C 3.735586 7.966078 9.809846 4.831766 6.814768 27 C 2.838816 6.452285 8.555134 4.833233 5.539400 28 C 4.872912 8.810308 10.734157 3.509116 7.906565 29 C 4.221541 7.463643 9.596480 3.510561 6.832784 30 C 5.068342 8.587433 10.637949 2.595271 7.915569 31 C 6.469702 9.717084 11.783297 1.159827 9.236654 32 H 3.327570 4.962342 5.977438 10.938611 2.141267 33 H 2.953615 2.718884 4.199691 9.349374 2.163695 34 H 3.978869 3.304609 3.917324 10.979104 2.197513 35 H 2.804711 5.331901 7.108635 9.339625 2.827952 36 H 4.066926 5.511169 6.830762 11.085380 2.770619 37 H 3.275119 6.411631 7.883357 10.192954 3.500308 38 H 3.765291 1.996141 4.086638 9.639097 1.934735 39 H 5.243132 3.552176 4.839675 11.457836 2.711171 40 H 7.577119 5.915333 5.373652 15.021284 4.726319 41 H 7.552830 5.227863 5.582043 13.926094 4.710897 42 H 6.366228 3.227668 2.152016 12.879459 3.923529 43 H 3.356131 7.347533 8.724741 7.732912 5.806325 44 H 7.160545 2.101074 2.149841 11.988097 4.924122 45 H 4.091038 8.424265 10.120901 5.633837 7.123531 46 H 2.468031 5.638063 7.807829 5.651741 4.735002 47 H 5.836211 9.791416 11.655546 3.490588 8.895299 48 H 4.853905 7.547465 9.735216 3.492850 7.144973 11 12 13 14 15 11 C 0.000000 12 C 2.550006 0.000000 13 C 2.526252 2.528756 0.000000 14 C 1.532115 3.909993 3.078113 0.000000 15 C 1.507329 2.897079 3.869495 2.494696 0.000000 16 C 3.169948 3.087169 1.393689 3.847578 4.491772 17 C 3.562858 3.641477 1.394819 3.623480 4.909768 18 C 3.672238 4.402772 5.887658 4.292494 2.217508 19 C 4.449370 4.387757 2.448824 4.869623 5.830854 20 C 4.740694 4.801028 2.438337 4.686296 6.165437 21 C 4.828555 2.528758 3.455038 6.032547 5.410085 22 C 3.915560 4.544758 6.179275 4.770776 2.436449 23 C 5.074579 5.075571 2.792875 5.197094 6.527615 24 C 4.939419 5.511968 7.017432 5.350471 3.585203 25 C 5.612332 3.474294 4.081728 6.530765 6.170853 26 C 6.159589 6.691755 8.323204 6.587706 4.722710 27 C 5.221371 5.696016 7.002976 5.436118 4.123585 28 C 7.352498 7.803604 9.419779 7.672024 5.972102 29 C 6.582597 6.965217 8.270762 6.703735 5.508378 30 C 7.535453 7.923736 9.398107 7.723677 6.301569 31 C 8.916110 9.246797 10.699507 9.037528 7.718825 32 H 1.093567 2.823437 2.632578 2.150535 2.110573 33 H 2.842564 1.091703 3.462094 4.180639 2.622266 34 H 2.744911 1.089057 2.864844 4.224335 3.064511 35 H 2.166401 4.186602 3.544983 1.090471 2.752860 36 H 2.171145 4.246146 2.707712 1.092585 3.447078 37 H 2.163945 4.705921 4.019983 1.092507 2.726523 38 H 3.223697 2.422519 2.716315 3.776984 3.753583 39 H 3.747110 3.882964 2.129605 3.621564 4.933981 40 H 5.163916 5.067188 3.424239 5.653268 6.474376 41 H 5.620674 5.709987 3.422457 5.386032 7.020780 42 H 4.985386 2.864712 3.750269 6.271223 5.563170 43 H 4.950675 5.415584 7.178694 5.814333 3.496194 44 H 6.468056 4.457379 4.879941 7.254390 7.021526 45 H 6.339452 6.911447 8.605118 6.862621 4.847037 46 H 4.575699 5.048162 6.140491 4.718301 3.721257 47 H 8.288943 8.730188 10.411780 8.629149 6.866647 48 H 7.048924 7.364323 8.505929 7.056887 6.141197 16 17 18 19 20 16 C 0.000000 17 C 2.369723 0.000000 18 C 6.627966 6.794390 0.000000 19 C 1.383786 2.782825 7.989661 0.000000 20 C 2.755757 1.390590 8.133053 2.424285 0.000000 21 C 3.503126 4.153035 6.830203 4.224685 4.786073 22 C 6.652388 7.277873 1.367467 8.007327 8.547401 23 C 2.365087 2.384347 8.633149 1.386047 1.385025 24 C 7.896795 7.766718 1.475716 9.250550 9.139625 25 C 4.675760 4.180479 7.306991 5.288272 4.842672 26 C 9.120810 9.131339 2.510309 10.486272 10.498647 27 C 8.067666 7.524255 2.483249 9.374593 8.902688 28 C 10.308925 10.119088 3.780646 11.667210 11.499401 29 C 9.385729 8.689197 3.762904 10.674520 10.056094 30 C 10.429287 9.923370 4.269876 11.754464 11.300950 31 C 11.776641 11.142495 5.705296 13.086849 12.509674 32 H 2.753436 3.844317 4.310442 3.981219 4.814146 33 H 4.137564 4.473239 3.609980 5.461308 5.725489 34 H 2.924513 4.163917 4.685047 4.205071 5.162259 35 H 4.573163 3.832823 4.106379 5.595528 4.991230 36 H 3.389155 2.998891 5.355538 4.175121 3.850419 37 H 4.567146 4.625694 4.322658 5.534453 5.580558 38 H 3.998038 2.878850 4.908507 5.047142 4.192688 39 H 3.350037 1.083006 6.583918 3.865787 2.146103 40 H 2.151686 3.865191 8.644957 1.082420 3.409506 41 H 3.838781 2.163384 8.899940 3.399324 1.083099 42 H 3.403202 4.637626 7.079725 4.051958 5.151377 43 H 7.569220 8.314965 2.211930 8.913810 9.571535 44 H 5.560395 4.719856 8.034841 6.055899 5.273251 45 H 9.259948 9.533219 2.740589 10.625850 10.873234 46 H 7.289230 6.552372 2.671270 8.554086 7.922535 47 H 11.249150 11.154617 4.655520 12.615050 12.532635 48 H 9.710395 8.759408 4.630188 10.945406 10.094099 21 22 23 24 25 21 C 0.000000 22 C 6.879726 0.000000 23 C 4.794258 8.841030 0.000000 24 C 7.831667 2.538568 9.780698 0.000000 25 C 2.090242 7.712189 5.337696 8.008291 0.000000 26 C 8.956324 3.033329 11.088177 1.400292 9.210059 27 C 7.899062 3.763338 9.717077 1.400087 7.713723 28 C 9.984851 4.413439 12.185813 2.421514 10.026694 29 C 9.045024 4.946593 10.946902 2.421522 8.666567 30 C 10.025982 5.209403 12.123469 2.794359 9.781366 31 C 11.256963 6.620917 13.394921 4.229802 10.860516 32 H 4.832043 4.222210 4.842535 5.693606 5.970139 33 H 3.240699 3.837333 6.111863 4.603655 3.883706 34 H 2.645461 4.506829 5.150961 5.941763 4.135717 35 H 6.340952 4.877888 5.741592 4.913151 6.511712 36 H 6.021095 5.792348 4.342330 6.410446 6.494738 37 H 6.910491 4.659003 5.957930 5.393346 7.551696 38 H 3.707478 5.653494 5.091706 5.580988 3.188969 39 H 4.605862 7.257929 3.369882 7.385668 4.197530 40 H 4.711225 8.512581 2.161110 9.970306 6.014881 41 H 5.593957 9.417495 2.143793 9.809651 5.321482 42 H 1.080347 6.925073 4.875352 8.200738 3.149627 43 H 7.618106 1.079845 9.810924 2.943215 8.516130 44 H 3.134324 8.550989 5.900626 8.600368 1.080344 45 H 9.173189 2.746519 11.342640 2.161853 9.651703 46 H 7.210051 4.023729 8.801600 2.145956 6.906193 47 H 10.885114 5.077514 13.182001 3.404453 10.989013 48 H 9.312363 5.884861 11.087663 3.404658 8.695664 26 27 28 29 30 26 C 0.000000 27 C 2.413384 0.000000 28 C 1.385543 2.788277 0.000000 29 C 2.788050 1.385977 2.425444 0.000000 30 C 2.408238 2.408307 1.399720 1.399180 0.000000 31 C 3.720268 3.721136 2.454036 2.454726 1.435444 32 H 6.805046 6.145932 8.074119 7.524360 8.389761 33 H 5.744734 4.810672 6.817046 6.047970 6.947988 34 H 7.008021 6.345482 8.214003 7.654676 8.499798 35 H 6.208011 4.753269 7.158076 5.933572 7.041451 36 H 7.668587 6.415692 8.736033 7.653727 8.731090 37 H 6.494405 5.650614 7.607823 6.897243 7.785102 38 H 6.940084 5.166840 7.779487 6.241390 7.477344 39 H 8.778619 6.965424 9.658677 8.037768 9.330820 40 H 11.148106 10.201853 12.377757 11.528999 12.553612 41 H 11.191354 9.445576 12.119483 10.520474 11.815845 42 H 9.257196 8.434476 10.368237 9.638363 10.542303 43 H 2.931363 4.299553 4.260163 5.300615 5.284874 44 H 9.805610 8.155460 10.514838 8.988974 10.142688 45 H 1.084376 3.401791 2.132087 3.872259 3.385353 46 H 3.391723 1.083530 3.871744 2.146971 3.394178 47 H 2.147222 3.872255 1.083998 3.407197 2.156873 48 H 3.872122 2.147866 3.407172 1.084081 2.156140 31 32 33 34 35 31 C 0.000000 32 H 9.796445 0.000000 33 H 8.261735 3.316128 0.000000 34 H 9.863752 2.595878 1.778730 0.000000 35 H 8.290722 3.058536 4.274439 4.726636 0.000000 36 H 10.018358 2.494293 4.741463 4.533670 1.776111 37 H 9.103989 2.475914 4.896141 4.856739 1.774528 38 H 8.643470 4.034869 2.566636 3.477957 3.475484 39 H 10.481057 4.297674 4.508467 4.620050 3.511427 40 H 13.912668 4.513634 6.141315 4.679872 6.473345 41 H 12.961095 5.788874 6.573289 6.162825 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10.460686 7.595455 0.000000 44 H 5.553274 4.165320 9.357872 0.000000 45 H 11.635330 9.351963 2.297316 10.328855 0.000000 46 H 8.421678 7.814534 4.764753 7.318267 4.294074 47 H 13.172883 11.221993 4.718017 11.487173 2.455936 48 H 10.455778 9.999475 6.316578 8.894817 4.956299 46 47 48 46 H 0.000000 47 H 4.955727 0.000000 48 H 2.479675 4.301801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2833371 0.0627953 0.0597289 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09004 -24.85871 -24.84711 -19.27815 -14.55739 Alpha occ. eigenvalues -- -14.49462 -14.46332 -14.46212 -14.45637 -10.40571 Alpha occ. eigenvalues -- -10.40151 -10.38950 -10.37980 -10.37871 -10.35988 Alpha occ. eigenvalues -- -10.35846 -10.35259 -10.35243 -10.35196 -10.34308 Alpha occ. eigenvalues -- -10.33754 -10.33214 -10.33055 -10.32934 -10.32575 Alpha occ. eigenvalues -- -10.32309 -10.32281 -10.32144 -10.31800 -10.31574 Alpha occ. eigenvalues -- -10.29254 -8.10968 -6.05872 -6.05506 -6.05207 Alpha occ. eigenvalues -- -1.34520 -1.33724 -1.20273 -1.14405 -1.08356 Alpha occ. eigenvalues -- -1.02072 -1.01695 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0.60840 0.61837 Alpha virt. eigenvalues -- 0.61910 0.62446 0.62610 0.62824 0.64005 Alpha virt. eigenvalues -- 0.64295 0.65087 0.65294 0.66045 0.66127 Alpha virt. eigenvalues -- 0.66307 0.66663 0.67194 0.67495 0.67920 Alpha virt. eigenvalues -- 0.68806 0.68852 0.69636 0.69868 0.70807 Alpha virt. eigenvalues -- 0.71357 0.72631 0.72932 0.73325 0.73506 Alpha virt. eigenvalues -- 0.73798 0.74192 0.74255 0.74573 0.75712 Alpha virt. eigenvalues -- 0.76479 0.77731 0.78763 0.79741 0.80368 Alpha virt. eigenvalues -- 0.80558 0.81554 0.82424 0.82552 0.83871 Alpha virt. eigenvalues -- 0.84582 0.85136 0.86075 0.86455 0.86835 Alpha virt. eigenvalues -- 0.87044 0.87634 0.87931 0.88626 0.89169 Alpha virt. eigenvalues -- 0.89552 0.90353 0.90594 0.90960 0.91632 Alpha virt. eigenvalues -- 0.91971 0.92240 0.92337 0.93598 0.94116 Alpha virt. eigenvalues -- 0.94776 0.94953 0.95908 0.96137 0.96185 Alpha virt. eigenvalues -- 0.96962 0.97364 0.97904 0.98488 0.99306 Alpha virt. eigenvalues -- 1.00180 1.01184 1.01671 1.02777 1.03594 Alpha virt. eigenvalues -- 1.03656 1.04446 1.06018 1.06097 1.06670 Alpha virt. eigenvalues -- 1.07340 1.07751 1.08287 1.09796 1.10521 Alpha virt. eigenvalues -- 1.11854 1.12581 1.12954 1.15038 1.16629 Alpha virt. eigenvalues -- 1.17628 1.19414 1.20389 1.21225 1.21714 Alpha virt. eigenvalues -- 1.23066 1.23701 1.24497 1.24855 1.25757 Alpha virt. eigenvalues -- 1.26786 1.27412 1.29058 1.29758 1.30095 Alpha virt. eigenvalues -- 1.30972 1.31135 1.31816 1.33631 1.35145 Alpha virt. eigenvalues -- 1.35723 1.36711 1.37222 1.39021 1.39451 Alpha virt. eigenvalues -- 1.40281 1.40917 1.42600 1.43191 1.44085 Alpha virt. eigenvalues -- 1.44666 1.45237 1.45410 1.45964 1.46212 Alpha virt. eigenvalues -- 1.46409 1.47101 1.47742 1.48229 1.49528 Alpha virt. eigenvalues -- 1.50912 1.51274 1.51536 1.52640 1.53401 Alpha virt. eigenvalues -- 1.54061 1.55617 1.56440 1.57173 1.58376 Alpha virt. eigenvalues -- 1.59784 1.60226 1.60252 1.61461 1.62485 Alpha virt. eigenvalues -- 1.65226 1.66913 1.68631 1.70595 1.71240 Alpha virt. eigenvalues -- 1.72564 1.73900 1.75706 1.76807 1.78551 Alpha virt. eigenvalues -- 1.80192 1.81358 1.83164 1.83350 1.83603 Alpha virt. eigenvalues -- 1.84445 1.85171 1.85581 1.86525 1.87856 Alpha virt. eigenvalues -- 1.88413 1.88757 1.89177 1.89762 1.90058 Alpha virt. eigenvalues -- 1.90393 1.91286 1.93090 1.93767 1.94297 Alpha virt. eigenvalues -- 1.95295 1.96610 1.97183 1.98196 1.99562 Alpha virt. eigenvalues -- 1.99910 2.00527 2.00694 2.01466 2.01660 Alpha virt. eigenvalues -- 2.02072 2.02326 2.03441 2.04073 2.04822 Alpha virt. eigenvalues -- 2.05075 2.05982 2.06410 2.06876 2.08338 Alpha virt. eigenvalues -- 2.08990 2.09104 2.10537 2.12060 2.13440 Alpha virt. eigenvalues -- 2.13669 2.14465 2.14763 2.15019 2.16629 Alpha virt. eigenvalues -- 2.16963 2.17853 2.18770 2.19250 2.20325 Alpha virt. eigenvalues -- 2.20657 2.21297 2.23020 2.23753 2.24460 Alpha virt. eigenvalues -- 2.26190 2.26910 2.28941 2.29993 2.30933 Alpha virt. eigenvalues -- 2.31784 2.32740 2.33044 2.33876 2.34218 Alpha virt. eigenvalues -- 2.35508 2.35707 2.36287 2.36835 2.37580 Alpha virt. eigenvalues -- 2.38375 2.39226 2.39523 2.40852 2.41568 Alpha virt. eigenvalues -- 2.43338 2.43733 2.44070 2.45472 2.46209 Alpha virt. eigenvalues -- 2.47206 2.48358 2.48501 2.49379 2.49647 Alpha virt. eigenvalues -- 2.50616 2.52405 2.53639 2.54137 2.54938 Alpha virt. eigenvalues -- 2.56277 2.57157 2.57361 2.58180 2.58637 Alpha virt. eigenvalues -- 2.58955 2.60901 2.61762 2.62269 2.64053 Alpha virt. eigenvalues -- 2.64674 2.65655 2.66276 2.66563 2.67011 Alpha virt. eigenvalues -- 2.67267 2.67822 2.68403 2.69525 2.69945 Alpha virt. eigenvalues -- 2.70252 2.72427 2.73158 2.74243 2.74383 Alpha virt. eigenvalues -- 2.75408 2.76914 2.77551 2.78264 2.78508 Alpha virt. eigenvalues -- 2.80235 2.81575 2.83208 2.84053 2.84659 Alpha virt. eigenvalues -- 2.85420 2.86483 2.87954 2.88675 2.90638 Alpha virt. eigenvalues -- 2.91636 2.91977 2.92744 2.94576 2.97260 Alpha virt. eigenvalues -- 2.98355 3.00020 3.00055 3.02005 3.03179 Alpha virt. eigenvalues -- 3.05592 3.06261 3.10211 3.13185 3.13877 Alpha virt. eigenvalues -- 3.14290 3.15510 3.17558 3.18991 3.21345 Alpha virt. eigenvalues -- 3.22427 3.26419 3.27716 3.27970 3.28390 Alpha virt. eigenvalues -- 3.32692 3.34199 3.35025 3.39554 3.40539 Alpha virt. eigenvalues -- 3.44536 3.45094 3.47589 3.48873 3.54605 Alpha virt. eigenvalues -- 3.55563 3.56284 3.56724 3.58749 3.60760 Alpha virt. eigenvalues -- 3.62851 3.64905 3.65913 3.87212 3.89189 Alpha virt. eigenvalues -- 3.92798 4.04776 4.11916 4.14572 4.17109 Alpha virt. eigenvalues -- 4.17461 4.18939 4.22684 4.23917 4.24142 Alpha virt. eigenvalues -- 4.26168 4.27646 4.31831 4.36488 4.40565 Alpha virt. eigenvalues -- 4.45328 4.45731 4.50316 4.51334 4.52618 Alpha virt. eigenvalues -- 4.52834 4.57213 4.61053 4.68794 4.72567 Alpha virt. eigenvalues -- 4.72741 4.84709 4.95147 4.99752 5.39818 Alpha virt. eigenvalues -- 5.81136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.348971 -0.000082 -0.000000 0.000020 0.000027 -0.084856 2 F -0.000082 9.108863 -0.000001 0.000014 -0.000871 -0.000000 3 F -0.000000 -0.000001 9.089642 0.000000 -0.000000 -0.000000 4 O 0.000020 0.000014 0.000000 8.220938 -0.004896 0.003367 5 N 0.000027 -0.000871 -0.000000 -0.004896 6.734117 0.000014 6 N -0.084856 -0.000000 -0.000000 0.003367 0.000014 6.856380 7 N -0.000001 -0.000005 -0.000000 -0.014812 0.269159 0.000002 8 N 0.000000 0.000008 -0.000000 -0.000012 -0.077229 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002299 0.001121 0.000000 0.226381 -0.040605 -0.003065 11 C -0.059382 -0.006155 -0.000000 -0.063022 0.003527 -0.061933 12 C 0.002715 -0.002057 -0.000000 -0.043551 0.235520 -0.003448 13 C -0.000185 -0.058384 0.000027 -0.056281 -0.011135 0.000045 14 C 0.002825 0.000084 -0.000000 -0.002130 -0.000081 -0.005111 15 C 0.307458 0.000003 0.000000 -0.003033 0.000331 0.458833 16 C -0.000058 0.271146 0.003216 0.002945 -0.000313 -0.000001 17 C 0.000004 0.002810 0.003104 -0.005538 0.000755 0.000002 18 C -0.082224 0.000000 -0.000000 0.000316 -0.000004 0.440021 19 C -0.000001 -0.037223 -0.036154 -0.000048 -0.000029 0.000000 20 C -0.000000 -0.000024 -0.039856 0.001006 0.000004 0.000000 21 C -0.000002 0.000276 0.000000 -0.000174 0.391233 -0.000000 22 C 0.315558 0.000000 0.000000 -0.000012 -0.000001 -0.109844 23 C -0.000000 0.002512 0.285367 -0.000015 0.000022 0.000000 24 C 0.003289 0.000000 -0.000000 0.000023 -0.000000 -0.067549 25 C 0.000000 -0.000001 0.000000 0.000181 -0.112279 -0.000000 26 C 0.000208 0.000000 0.000000 0.000000 0.000000 0.004318 27 C 0.000139 -0.000000 0.000000 -0.000108 0.000000 -0.006152 28 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000111 29 C 0.000016 -0.000000 0.000000 -0.000000 0.000000 0.000773 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000009 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001442 0.013084 0.000000 0.003042 -0.000004 0.003654 33 H -0.001621 0.000158 0.000000 -0.000370 -0.035376 0.002048 34 H 0.001454 0.010815 0.000000 0.003325 -0.032856 0.000164 35 H 0.000198 -0.000002 -0.000000 0.007029 -0.000002 0.006623 36 H -0.000157 0.000007 0.000000 -0.000346 -0.000001 0.000225 37 H 0.000970 -0.000000 0.000000 0.000186 0.000001 -0.000299 38 H 0.000009 0.000001 0.000000 0.291961 -0.007289 0.000012 39 H 0.000000 -0.000017 -0.000020 0.019412 0.000050 -0.000000 40 H 0.000000 -0.000565 -0.001600 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001018 0.000003 -0.000001 0.000000 42 H -0.000000 0.001022 -0.000000 0.000000 -0.040631 -0.000000 43 H -0.027677 0.000000 -0.000000 -0.000000 0.000000 0.003659 44 H 0.000000 -0.000000 0.000000 0.000004 0.004568 -0.000000 45 H -0.000016 0.000000 0.000000 0.000000 -0.000000 0.000014 46 H 0.000104 -0.000000 -0.000000 0.000472 -0.000000 0.015329 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000003 7 8 9 10 11 12 1 S -0.000001 0.000000 -0.000000 -0.002299 -0.059382 0.002715 2 F -0.000005 0.000008 0.000000 0.001121 -0.006155 -0.002057 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.014812 -0.000012 -0.000000 0.226381 -0.063022 -0.043551 5 N 0.269159 -0.077229 0.000000 -0.040605 0.003527 0.235520 6 N 0.000002 0.000000 -0.000000 -0.003065 -0.061933 -0.003448 7 N 6.816275 -0.065532 -0.000000 -0.000601 0.000043 -0.054183 8 N -0.065532 6.735698 0.000000 -0.000130 0.000000 0.005217 9 N -0.000000 0.000000 6.689788 -0.000000 0.000000 0.000000 10 C -0.000601 -0.000130 -0.000000 4.912557 0.354842 0.339640 11 C 0.000043 0.000000 0.000000 0.354842 5.116783 -0.051786 12 C -0.054183 0.005217 0.000000 0.339640 -0.051786 5.027138 13 C -0.001196 -0.000631 -0.000000 0.283392 -0.065327 -0.068998 14 C -0.000001 -0.000000 -0.000000 -0.043868 0.353675 0.004945 15 C -0.000016 -0.000000 0.000000 -0.039978 0.320218 -0.007704 16 C 0.000025 -0.000153 0.000000 -0.050013 0.000127 -0.004556 17 C 0.000834 -0.000148 -0.000000 -0.040685 -0.003093 0.003395 18 C 0.000000 -0.000000 -0.000000 0.000262 0.004145 -0.000125 19 C 0.000001 -0.000016 0.000000 0.005027 0.000059 -0.000179 20 C -0.000073 0.000016 0.000000 0.005430 -0.000062 -0.000083 21 C -0.105303 0.510397 0.000000 -0.002186 -0.000007 -0.034727 22 C 0.000000 -0.000000 -0.000000 0.000038 0.002615 -0.000205 23 C 0.000004 -0.000002 0.000000 -0.000175 0.000003 0.000007 24 C 0.000000 0.000000 0.000012 -0.000002 -0.000081 0.000011 25 C 0.469087 0.462768 0.000000 0.000490 0.000007 0.007903 26 C 0.000000 0.000000 -0.000091 -0.000000 0.000003 0.000000 27 C -0.000000 -0.000000 -0.000091 -0.000002 -0.000017 -0.000001 28 C -0.000000 -0.000000 0.000153 -0.000000 -0.000000 0.000000 29 C 0.000000 -0.000000 0.000191 0.000000 -0.000000 -0.000000 30 C 0.000000 0.000000 -0.096028 0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.914105 0.000000 0.000000 0.000000 32 H 0.000004 -0.000000 -0.000000 -0.034602 0.386443 -0.004298 33 H 0.000314 -0.000192 -0.000000 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0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000098 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000025 -0.000000 0.000003 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000084 -0.000000 -0.000000 0.000000 0.000000 43 H 0.465079 -0.000000 0.001746 -0.000008 -0.000001 0.000000 44 H -0.000000 0.493099 -0.000000 -0.000000 0.000000 0.000000 45 H 0.001746 -0.000000 0.535178 -0.000117 -0.003730 0.000013 46 H -0.000008 -0.000000 -0.000117 0.516931 0.000012 -0.003742 47 H -0.000001 0.000000 -0.003730 0.000012 0.512125 -0.000117 48 H 0.000000 0.000000 0.000013 -0.003742 -0.000117 0.512533 Mulliken charges: 1 1 S 0.276039 2 F -0.306540 3 F -0.302708 4 O -0.586278 5 N -0.275726 6 N -0.453102 7 N -0.325253 8 N -0.506121 9 N -0.509073 10 C 0.243991 11 C -0.131884 12 C -0.103903 13 C -0.007315 14 C -0.358838 15 C 0.047332 16 C 0.336937 17 C -0.149439 18 C 0.245368 19 C -0.244828 20 C -0.192028 21 C 0.261347 22 C -0.382356 23 C 0.369219 24 C 0.069042 25 C 0.204094 26 C -0.158630 27 C -0.149318 28 C -0.120861 29 C -0.116050 30 C 0.046032 31 C 0.263881 32 H 0.147506 33 H 0.188051 34 H 0.172585 35 H 0.156326 36 H 0.134267 37 H 0.137264 38 H 0.347565 39 H 0.159333 40 H 0.179486 41 H 0.165479 42 H 0.197876 43 H 0.197039 44 H 0.174685 45 H 0.151858 46 H 0.164884 47 H 0.171452 48 H 0.171310 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.276039 2 F -0.306540 3 F -0.302708 4 O -0.238712 5 N -0.275726 6 N -0.453102 7 N -0.325253 8 N -0.506121 9 N -0.509073 10 C 0.243991 11 C 0.015622 12 C 0.256734 13 C -0.007315 14 C 0.069019 15 C 0.047332 16 C 0.336937 17 C 0.009894 18 C 0.245368 19 C -0.065342 20 C -0.026549 21 C 0.459223 22 C -0.185317 23 C 0.369219 24 C 0.069042 25 C 0.378780 26 C -0.006772 27 C 0.015566 28 C 0.050592 29 C 0.055259 30 C 0.046032 31 C 0.263881 Electronic spatial extent (au): = 17309.5208 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7899 Y= -3.2057 Z= 5.0353 Tot= 7.6534 Quadrupole moment (field-independent basis, Debye-Ang): XX= -248.7769 YY= -189.3492 ZZ= -166.1417 XY= -5.1624 XZ= 25.4620 YZ= -6.3536 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.3543 YY= 12.0734 ZZ= 35.2809 XY= -5.1624 XZ= 25.4620 YZ= -6.3536 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -576.1157 YYY= 12.7559 ZZZ= -40.1736 XYY= 11.3602 XXY= -151.1511 XXZ= 219.3421 XZZ= -31.6025 YZZ= 15.5426 YYZ= -34.8353 XYZ= 20.1082 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25318.9472 YYYY= -2847.9608 ZZZZ= -1921.1341 XXXY= -676.3408 XXXZ= 1614.9517 YYYX= 387.5664 YYYZ= 92.1990 ZZZX= 43.2790 ZZZY= 177.5175 XXYY= -3856.9783 XXZZ= -3378.9477 YYZZ= -785.9141 XXYZ= 85.0388 YYXZ= 57.9636 ZZXY= -30.0700 N-N= 3.103559509297D+03 E-N=-1.040775318046D+04 KE= 1.781648041169D+03 IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Mon Jun 19 11:19:15 2023. Job cpu time: 2 days 8 hours 20 minutes 42.3 seconds. Elapsed time: 0 days 14 hours 6 minutes 4.7 seconds. File lengths (MBytes): RWF= 303 Int= 0 D2E= 0 Chk= 29 Scr= 1